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 1ztc_1_C DATA FIRST_RESID -1 DATA SEQUENCE HHXELKILVT GGNVFVPGRL NAHFSTVVYL EHKDRRIIID PGNLSSXDEL DATA SEQUENCE EEKFSELGIS PDDITDVLFT HVHLDHIFNS VLFENATFYV HEVYKTKNYL DATA SEQUENCE SFGTIVGRIY SKVISSWKNV VLLKGEESLF DEKVKVFHTP WHAREHLSFL DATA SEQUENCE LDTENAGRVL ITGDITPNRL SYYDIIKGYG SVQVKNFLDR VGRIDLLVFP DATA SEQUENCE HDAPLKP 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.287 175.328 -0.069 0.000 0.993 -1 H CA 0.000 55.922 56.048 -0.209 0.000 1.023 -1 H CB 0.000 29.648 29.762 -0.191 0.000 1.292 3 L N 1.518 122.689 121.223 -0.087 0.000 2.317 3 L HA 0.625 4.965 4.340 0.000 0.000 0.281 3 L C -0.719 176.135 176.870 -0.026 0.000 1.024 3 L CA -0.060 54.729 54.840 -0.084 0.000 0.810 3 L CB 1.088 43.102 42.059 -0.075 0.000 1.240 3 L HN 0.498 nan 8.230 nan 0.000 0.427 4 K N 5.280 125.692 120.400 0.019 0.000 2.471 4 K HA 0.521 4.841 4.320 0.000 0.000 0.252 4 K C -1.377 175.254 176.600 0.051 0.000 0.938 4 K CA -0.566 55.753 56.287 0.053 0.000 0.796 4 K CB 1.284 33.847 32.500 0.105 0.000 1.161 4 K HN 0.708 nan 8.250 nan 0.000 0.425 5 I N 7.037 127.625 120.570 0.029 0.000 2.308 5 I HA 0.043 4.213 4.170 0.000 0.000 0.293 5 I C 1.164 177.310 176.117 0.048 0.000 1.078 5 I CA -0.277 61.045 61.300 0.036 0.000 1.292 5 I CB 0.721 38.735 38.000 0.024 0.000 1.423 5 I HN 0.639 nan 8.210 nan 0.000 0.493 6 L N 6.437 127.699 121.223 0.064 0.000 2.131 6 L HA 0.094 4.434 4.340 0.000 0.000 0.206 6 L C 0.336 177.264 176.870 0.097 0.000 1.087 6 L CA 0.886 55.767 54.840 0.067 0.000 0.767 6 L CB -0.167 41.945 42.059 0.088 0.000 0.917 6 L HN 0.346 nan 8.230 nan 0.000 0.441 7 V N -0.453 119.531 119.914 0.117 0.000 2.668 7 V HA 0.203 4.323 4.120 0.000 0.000 0.304 7 V C -0.227 175.952 176.094 0.141 0.000 1.071 7 V CA -0.785 61.608 62.300 0.154 0.000 0.894 7 V CB 1.933 33.880 31.823 0.206 0.000 1.008 7 V HN 0.235 nan 8.190 nan 0.000 0.425 8 T N 1.504 116.149 114.554 0.152 0.000 2.771 8 T HA 0.649 4.999 4.350 0.000 0.000 0.291 8 T C 0.587 175.370 174.700 0.138 0.000 0.954 8 T CA -0.008 62.162 62.100 0.118 0.000 1.045 8 T CB 1.374 70.305 68.868 0.106 0.000 0.917 8 T HN 0.966 nan 8.240 nan 0.000 0.484 9 G N 1.347 110.121 108.800 -0.042 0.000 2.651 9 G HA2 0.627 4.587 3.960 0.000 0.000 0.260 9 G HA3 0.627 4.587 3.960 0.000 0.000 0.260 9 G C 0.166 174.731 174.900 -0.559 0.000 1.216 9 G CA -0.338 44.530 45.100 -0.385 0.000 0.913 9 G HN 1.197 nan 8.290 nan 0.000 0.535 10 G N -0.950 107.132 108.800 -1.195 0.000 2.650 10 G HA2 0.533 4.493 3.960 0.000 0.000 0.310 10 G HA3 0.533 4.493 3.960 0.000 0.000 0.310 10 G C -1.590 173.112 174.900 -0.330 0.000 1.270 10 G CA -0.795 43.956 45.100 -0.582 0.000 0.810 10 G HN 0.662 nan 8.290 nan 0.000 0.493 11 N N -0.487 118.240 118.700 0.046 0.000 2.260 11 N HA 0.561 5.301 4.740 0.000 0.000 0.293 11 N C -1.527 174.149 175.510 0.276 0.000 1.058 11 N CA -0.308 52.906 53.050 0.273 0.000 0.824 11 N CB 2.859 41.499 38.487 0.256 0.000 1.551 11 N HN 0.365 nan 8.380 nan 0.000 0.475 12 V N 2.115 122.137 119.914 0.181 0.000 2.488 12 V HA 0.514 4.634 4.120 0.000 0.000 0.293 12 V C -1.311 174.770 176.094 -0.021 0.000 1.027 12 V CA -0.724 61.639 62.300 0.106 0.000 0.862 12 V CB 1.028 32.928 31.823 0.128 0.000 1.008 12 V HN 0.662 nan 8.190 nan 0.000 0.428 13 F N 5.419 125.284 119.950 -0.142 0.000 2.689 13 F HA 0.765 5.292 4.527 0.000 0.000 0.332 13 F C -1.332 174.442 175.800 -0.044 0.000 1.209 13 F CA -0.671 57.232 58.000 -0.162 0.000 1.028 13 F CB 1.852 40.763 39.000 -0.148 0.000 1.291 13 F HN 0.234 nan 8.300 nan 0.000 0.500 14 V N 7.479 127.002 119.914 -0.650 0.000 2.376 14 V HA 0.407 4.527 4.120 0.000 0.000 0.287 14 V C -2.268 173.331 176.094 -0.824 0.000 1.015 14 V CA -2.055 59.869 62.300 -0.626 0.000 0.834 14 V CB 1.611 33.268 31.823 -0.276 0.000 1.001 14 V HN 0.589 nan 8.190 nan 0.000 0.428 15 P HA 0.148 nan 4.420 nan 0.000 0.260 15 P C 1.060 178.230 177.300 -0.216 0.000 1.172 15 P CA 1.604 64.399 63.100 -0.508 0.000 0.760 15 P CB 0.483 32.044 31.700 -0.232 0.000 0.773 16 G N 3.200 111.948 108.800 -0.088 0.000 2.179 16 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 16 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 16 G C 1.055 175.930 174.900 -0.041 0.000 0.977 16 G CA -0.063 45.019 45.100 -0.030 0.000 0.641 16 G HN 0.533 nan 8.290 nan 0.000 0.533 17 R N -2.011 118.442 120.500 -0.079 0.000 2.725 17 R HA 0.391 4.731 4.340 0.000 0.000 0.207 17 R C -0.174 176.091 176.300 -0.059 0.000 0.924 17 R CA 0.762 56.822 56.100 -0.067 0.000 1.098 17 R CB 0.444 30.694 30.300 -0.083 0.000 1.602 17 R HN 0.723 nan 8.270 nan 0.000 0.615 18 L N 1.643 122.817 121.223 -0.082 0.000 2.614 18 L HA 0.492 4.832 4.340 0.000 0.000 0.264 18 L C -1.896 174.975 176.870 0.001 0.000 0.940 18 L CA -0.372 54.438 54.840 -0.050 0.000 0.903 18 L CB 2.030 44.047 42.059 -0.070 0.000 1.306 18 L HN -0.074 nan 8.230 nan 0.000 0.410 19 N N 4.155 122.878 118.700 0.038 0.000 2.573 19 N HA 0.687 5.427 4.740 0.000 0.000 0.262 19 N C -0.924 174.583 175.510 -0.005 0.000 1.029 19 N CA 0.282 53.371 53.050 0.064 0.000 0.882 19 N CB 1.966 40.535 38.487 0.136 0.000 1.204 19 N HN 0.727 nan 8.380 nan 0.000 0.519 20 A N 2.977 125.769 122.820 -0.047 0.000 2.674 20 A HA 0.222 4.542 4.320 0.000 0.000 0.286 20 A C -0.377 177.316 177.584 0.181 0.000 0.980 20 A CA -0.437 51.621 52.037 0.036 0.000 1.028 20 A CB -0.580 18.432 19.000 0.019 0.000 1.199 20 A HN 0.755 nan 8.150 nan 0.000 0.499 21 H N -0.104 119.103 119.070 0.228 0.000 3.016 21 H HA 0.308 4.864 4.556 0.000 0.000 0.345 21 H C -0.340 175.204 175.328 0.360 0.000 1.066 21 H CA 1.851 58.035 56.048 0.226 0.000 1.390 21 H CB 0.226 30.035 29.762 0.079 0.000 1.344 21 H HN 0.602 nan 8.280 nan 0.000 0.605 22 F N -0.528 119.622 119.950 0.333 0.000 2.588 22 F HA 0.402 4.929 4.527 0.000 0.000 0.318 22 F C -0.655 175.242 175.800 0.162 0.000 1.155 22 F CA -1.246 56.878 58.000 0.206 0.000 0.967 22 F CB 0.835 39.910 39.000 0.125 0.000 1.236 22 F HN 0.484 nan 8.300 nan 0.000 0.455 23 S N 1.781 117.459 115.700 -0.036 0.000 2.601 23 S HA 0.495 4.965 4.470 0.000 0.000 0.271 23 S C 0.010 174.518 174.600 -0.153 0.000 1.305 23 S CA -0.447 57.497 58.200 -0.427 0.000 1.022 23 S CB 1.000 63.704 63.200 -0.827 0.000 0.940 23 S HN 0.828 nan 8.310 nan 0.000 0.525 24 T N 2.071 116.501 114.554 -0.206 0.000 2.946 24 T HA 0.265 4.615 4.350 0.000 0.000 0.312 24 T C -0.245 174.474 174.700 0.033 0.000 1.066 24 T CA -0.099 61.980 62.100 -0.035 0.000 1.138 24 T CB 0.088 68.933 68.868 -0.038 0.000 1.014 24 T HN 0.591 nan 8.240 nan 0.000 0.544 25 V N 4.169 124.137 119.914 0.089 0.000 2.407 25 V HA 0.382 4.502 4.120 0.000 0.000 0.291 25 V C -0.061 176.088 176.094 0.091 0.000 1.018 25 V CA -0.778 61.593 62.300 0.119 0.000 0.842 25 V CB 1.841 33.772 31.823 0.180 0.000 0.996 25 V HN 0.670 nan 8.190 nan 0.000 0.426 26 V N 5.336 125.286 119.914 0.061 0.000 2.435 26 V HA 0.460 4.580 4.120 0.000 0.000 0.290 26 V C -0.946 175.162 176.094 0.023 0.000 1.030 26 V CA -0.669 61.645 62.300 0.023 0.000 0.881 26 V CB 1.736 33.545 31.823 -0.024 0.000 0.983 26 V HN 0.780 nan 8.190 nan 0.000 0.445 27 Y N 5.916 126.141 120.300 -0.125 0.000 2.393 27 Y HA 0.780 5.330 4.550 0.000 0.000 0.341 27 Y C -0.982 174.804 175.900 -0.191 0.000 0.988 27 Y CA -0.995 56.995 58.100 -0.183 0.000 1.078 27 Y CB 1.526 39.867 38.460 -0.198 0.000 1.203 27 Y HN 0.512 nan 8.280 nan 0.000 0.453 28 L N 5.660 126.374 121.223 -0.848 0.000 2.408 28 L HA 0.534 4.874 4.340 0.000 0.000 0.268 28 L C -1.034 175.301 176.870 -0.892 0.000 0.986 28 L CA -0.815 53.601 54.840 -0.708 0.000 0.820 28 L CB 2.408 44.156 42.059 -0.519 0.000 1.303 28 L HN 0.588 nan 8.230 nan 0.000 0.411 29 E N 1.382 121.228 120.200 -0.591 0.000 2.176 29 E HA 0.473 4.823 4.350 0.000 0.000 0.267 29 E C -1.509 174.985 176.600 -0.176 0.000 0.893 29 E CA -0.770 55.394 56.400 -0.393 0.000 0.761 29 E CB 2.363 31.914 29.700 -0.247 0.000 1.133 29 E HN 0.446 nan 8.360 nan 0.000 0.409 30 H N 3.112 122.020 119.070 -0.270 0.000 3.017 30 H HA 0.220 4.776 4.556 0.000 0.000 0.340 30 H C -0.269 174.986 175.328 -0.122 0.000 1.014 30 H CA -0.397 55.548 56.048 -0.173 0.000 1.341 30 H CB 0.450 30.084 29.762 -0.214 0.000 1.739 30 H HN 0.542 nan 8.280 nan 0.000 0.506 31 K N 1.830 121.926 120.400 -0.506 0.000 1.699 31 K HA -0.275 4.045 4.320 0.000 0.000 0.127 31 K C -0.005 176.487 176.600 -0.179 0.000 1.157 31 K CA 1.857 57.938 56.287 -0.342 0.000 0.341 31 K CB -1.103 31.114 32.500 -0.473 0.000 0.645 31 K HN 0.655 nan 8.250 nan 0.000 0.848 32 D N 1.407 121.720 120.400 -0.145 0.000 2.342 32 D HA 0.054 4.694 4.640 0.000 0.000 0.221 32 D C -0.460 175.790 176.300 -0.083 0.000 1.101 32 D CA 0.245 54.192 54.000 -0.089 0.000 0.837 32 D CB 0.312 41.073 40.800 -0.066 0.000 0.938 32 D HN 0.124 nan 8.370 nan 0.000 0.508 33 R N 0.481 120.914 120.500 -0.112 0.000 2.368 33 R HA 0.466 4.806 4.340 0.000 0.000 0.302 33 R C 0.062 176.231 176.300 -0.219 0.000 1.002 33 R CA -0.437 55.580 56.100 -0.137 0.000 0.929 33 R CB 1.074 31.284 30.300 -0.149 0.000 1.073 33 R HN -0.060 nan 8.270 nan 0.000 0.464 34 R N 2.595 122.967 120.500 -0.214 0.000 2.371 34 R HA 0.497 4.837 4.340 0.000 0.000 0.312 34 R C -0.396 175.712 176.300 -0.320 0.000 0.980 34 R CA -0.348 55.600 56.100 -0.253 0.000 0.867 34 R CB 1.155 31.438 30.300 -0.028 0.000 1.163 34 R HN 0.478 nan 8.270 nan 0.000 0.492 35 I N 4.105 124.364 120.570 -0.518 0.000 2.433 35 I HA 0.429 4.599 4.170 0.000 0.000 0.292 35 I C -0.210 175.656 176.117 -0.419 0.000 1.001 35 I CA -0.839 60.152 61.300 -0.515 0.000 1.119 35 I CB 1.783 39.352 38.000 -0.719 0.000 1.289 35 I HN 0.328 nan 8.210 nan 0.000 0.438 36 I N 6.660 127.013 120.570 -0.361 0.000 2.404 36 I HA 0.454 4.624 4.170 0.000 0.000 0.293 36 I C -0.213 175.738 176.117 -0.277 0.000 0.992 36 I CA -0.471 60.678 61.300 -0.252 0.000 1.149 36 I CB 1.878 39.718 38.000 -0.268 0.000 1.315 36 I HN 0.420 nan 8.210 nan 0.000 0.446 37 I N 5.149 125.600 120.570 -0.199 0.000 2.355 37 I HA 0.246 4.416 4.170 0.000 0.000 0.288 37 I C -0.817 175.310 176.117 0.016 0.000 0.999 37 I CA -0.564 60.624 61.300 -0.185 0.000 1.163 37 I CB 1.104 38.956 38.000 -0.247 0.000 1.316 37 I HN 0.505 nan 8.210 nan 0.000 0.454 38 D N 6.817 127.294 120.400 0.129 0.000 3.908 38 D HA -0.113 4.527 4.640 0.000 0.000 0.237 38 D C -1.847 174.612 176.300 0.266 0.000 1.091 38 D CA 0.067 54.249 54.000 0.303 0.000 1.147 38 D CB -0.233 40.760 40.800 0.322 0.000 0.857 38 D HN 0.361 nan 8.370 nan 0.000 0.410 39 P HA -0.037 nan 4.420 nan 0.000 0.225 39 P C 1.073 178.588 177.300 0.359 0.000 1.148 39 P CA 1.842 65.195 63.100 0.422 0.000 0.779 39 P CB 0.311 32.398 31.700 0.644 0.000 0.780 40 G N -0.211 108.773 108.800 0.306 0.000 2.587 40 G HA2 -0.185 3.775 3.960 0.000 0.000 0.212 40 G HA3 -0.185 3.775 3.960 0.000 0.000 0.212 40 G C -0.875 174.196 174.900 0.285 0.000 1.327 40 G CA -0.242 45.005 45.100 0.246 0.000 0.898 40 G HN 0.521 nan 8.290 nan 0.000 0.551 41 N N -1.256 117.594 118.700 0.250 0.000 2.402 41 N HA 0.610 5.350 4.740 0.000 0.000 0.294 41 N C 1.238 176.791 175.510 0.072 0.000 1.203 41 N CA -0.186 52.974 53.050 0.182 0.000 0.838 41 N CB 1.588 40.178 38.487 0.171 0.000 1.306 41 N HN 0.979 nan 8.380 nan 0.000 0.510 42 L N 1.757 122.877 121.223 -0.171 0.000 2.129 42 L HA -0.119 4.221 4.340 0.000 0.000 0.212 42 L C 1.772 178.558 176.870 -0.139 0.000 1.087 42 L CA 2.202 56.901 54.840 -0.234 0.000 0.757 42 L CB -0.953 40.725 42.059 -0.635 0.000 0.896 42 L HN 0.763 nan 8.230 nan 0.000 0.434 43 S N -2.386 113.229 115.700 -0.141 0.000 2.507 43 S HA 0.030 4.500 4.470 0.000 0.000 0.235 43 S C 1.167 175.640 174.600 -0.211 0.000 0.988 43 S CA 0.450 58.548 58.200 -0.171 0.000 0.944 43 S CB -0.570 62.518 63.200 -0.186 0.000 0.762 43 S HN 0.432 nan 8.310 nan 0.000 0.526 47 E N 1.404 121.604 120.200 -0.000 0.000 2.077 47 E HA -0.046 4.304 4.350 0.000 0.000 0.193 47 E C 2.146 178.791 176.600 0.076 0.000 0.989 47 E CA 0.802 57.221 56.400 0.032 0.000 0.800 47 E CB 0.057 29.778 29.700 0.034 0.000 0.746 47 E HN 0.160 nan 8.360 nan 0.000 0.452 48 L N 0.573 121.850 121.223 0.091 0.000 2.046 48 L HA -0.187 4.153 4.340 0.000 0.000 0.208 48 L C 2.616 179.588 176.870 0.170 0.000 1.077 48 L CA 1.341 56.284 54.840 0.172 0.000 0.747 48 L CB -0.361 41.768 42.059 0.116 0.000 0.896 48 L HN 0.181 nan 8.230 nan 0.000 0.432 49 E N 0.551 120.782 120.200 0.053 0.000 2.070 49 E HA -0.296 4.054 4.350 0.000 0.000 0.197 49 E C 2.060 178.715 176.600 0.091 0.000 1.004 49 E CA 1.712 58.136 56.400 0.040 0.000 0.805 49 E CB -0.027 29.674 29.700 0.002 0.000 0.744 49 E HN 0.379 nan 8.360 nan 0.000 0.451 50 E N -0.540 119.703 120.200 0.071 0.000 2.051 50 E HA -0.220 4.130 4.350 0.000 0.000 0.192 50 E C 1.737 178.376 176.600 0.065 0.000 0.991 50 E CA 1.189 57.623 56.400 0.056 0.000 0.799 50 E CB 0.100 29.823 29.700 0.039 0.000 0.748 50 E HN 0.033 nan 8.360 nan 0.000 0.449 51 K N 0.024 120.479 120.400 0.092 0.000 2.062 51 K HA -0.105 4.215 4.320 0.000 0.000 0.205 51 K C 1.989 178.580 176.600 -0.016 0.000 1.051 51 K CA 0.865 57.172 56.287 0.033 0.000 0.941 51 K CB -0.572 31.948 32.500 0.034 0.000 0.719 51 K HN 0.169 nan 8.250 nan 0.000 0.440 52 F N 1.659 121.563 119.950 -0.077 0.000 2.134 52 F HA -0.181 4.346 4.527 0.000 0.000 0.299 52 F C 2.857 178.617 175.800 -0.067 0.000 1.097 52 F CA 1.466 59.412 58.000 -0.090 0.000 1.264 52 F CB -0.742 38.237 39.000 -0.035 0.000 1.001 52 F HN 0.035 nan 8.300 nan 0.000 0.479 53 S N -0.297 115.483 115.700 0.133 0.000 2.368 53 S HA -0.199 4.271 4.470 0.000 0.000 0.225 53 S C 1.981 176.588 174.600 0.012 0.000 1.030 53 S CA 1.615 59.853 58.200 0.063 0.000 0.999 53 S CB -0.328 62.905 63.200 0.055 0.000 0.844 53 S HN 0.479 nan 8.310 nan 0.000 0.459 54 E N 0.487 120.682 120.200 -0.008 0.000 2.077 54 E HA -0.088 4.262 4.350 0.000 0.000 0.193 54 E C 2.002 178.564 176.600 -0.063 0.000 0.989 54 E CA 1.385 57.766 56.400 -0.032 0.000 0.800 54 E CB -0.251 29.427 29.700 -0.037 0.000 0.746 54 E HN 0.504 nan 8.360 nan 0.000 0.452 55 L N -0.473 120.676 121.223 -0.124 0.000 2.376 55 L HA 0.026 4.366 4.340 0.000 0.000 0.219 55 L C 1.431 178.236 176.870 -0.108 0.000 1.133 55 L CA 0.506 55.242 54.840 -0.173 0.000 0.816 55 L CB -0.236 41.584 42.059 -0.397 0.000 0.933 55 L HN 0.331 nan 8.230 nan 0.000 0.449 56 G N 1.363 110.127 108.800 -0.060 0.000 2.176 56 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 56 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 56 G C 0.168 175.064 174.900 -0.007 0.000 1.024 56 G CA 0.614 45.702 45.100 -0.019 0.000 0.755 56 G HN 0.493 nan 8.290 nan 0.000 0.507 57 I N -2.824 117.739 120.570 -0.012 0.000 2.957 57 I HA 0.920 5.090 4.170 0.000 0.000 0.310 57 I C 0.078 176.327 176.117 0.220 0.000 1.063 57 I CA -0.955 60.371 61.300 0.044 0.000 1.033 57 I CB 2.203 40.165 38.000 -0.064 0.000 1.230 57 I HN 0.164 nan 8.210 nan 0.000 0.447 58 S N 2.014 117.858 115.700 0.239 0.000 2.681 58 S HA 0.603 5.073 4.470 0.000 0.000 0.299 58 S C -1.951 172.894 174.600 0.409 0.000 1.113 58 S CA -1.671 56.694 58.200 0.276 0.000 1.013 58 S CB 1.429 64.716 63.200 0.145 0.000 1.076 58 S HN 0.590 nan 8.310 nan 0.000 0.534 59 P HA -0.056 nan 4.420 nan 0.000 0.219 59 P C 0.410 177.935 177.300 0.375 0.000 1.146 59 P CA 1.033 64.377 63.100 0.407 0.000 0.808 59 P CB -0.026 31.702 31.700 0.047 0.000 0.779 60 D N -0.603 119.923 120.400 0.211 0.000 2.309 60 D HA -0.120 4.520 4.640 0.000 0.000 0.212 60 D C 1.045 177.427 176.300 0.136 0.000 0.968 60 D CA 0.995 55.088 54.000 0.155 0.000 0.882 60 D CB -0.469 40.389 40.800 0.098 0.000 0.918 60 D HN 0.259 nan 8.370 nan 0.000 0.503 61 D N -0.014 120.478 120.400 0.154 0.000 2.349 61 D HA -0.005 4.635 4.640 0.000 0.000 0.215 61 D C 0.684 177.028 176.300 0.074 0.000 1.016 61 D CA -0.094 53.966 54.000 0.101 0.000 0.870 61 D CB 0.733 41.591 40.800 0.096 0.000 0.917 61 D HN 0.143 nan 8.370 nan 0.000 0.524 62 I N 2.192 122.818 120.570 0.092 0.000 2.517 62 I HA -0.040 4.130 4.170 0.000 0.000 0.285 62 I C 1.920 177.982 176.117 -0.092 0.000 1.106 62 I CA 0.445 61.713 61.300 -0.054 0.000 1.402 62 I CB 0.784 38.612 38.000 -0.287 0.000 1.399 62 I HN -0.091 nan 8.210 nan 0.000 0.535 63 T N 1.294 115.774 114.554 -0.123 0.000 3.040 63 T HA 0.187 4.537 4.350 0.000 0.000 0.252 63 T C 0.419 175.037 174.700 -0.138 0.000 1.064 63 T CA 0.095 62.134 62.100 -0.101 0.000 1.110 63 T CB 0.421 69.253 68.868 -0.060 0.000 0.921 63 T HN 0.523 nan 8.240 nan 0.000 0.480 64 D N 0.615 120.894 120.400 -0.203 0.000 2.964 64 D HA 0.527 5.167 4.640 0.000 0.000 0.234 64 D C -1.603 174.496 176.300 -0.334 0.000 1.223 64 D CA -0.384 53.529 54.000 -0.144 0.000 0.889 64 D CB 3.131 43.949 40.800 0.030 0.000 1.609 64 D HN 0.047 nan 8.370 nan 0.000 0.523 65 V N 2.522 122.191 119.914 -0.407 0.000 2.525 65 V HA 0.391 4.511 4.120 0.000 0.000 0.299 65 V C -0.621 175.153 176.094 -0.534 0.000 1.034 65 V CA -0.639 61.344 62.300 -0.528 0.000 0.863 65 V CB 1.737 33.194 31.823 -0.610 0.000 0.999 65 V HN 0.337 nan 8.190 nan 0.000 0.423 66 L N 5.151 126.041 121.223 -0.555 0.000 2.334 66 L HA 0.682 5.022 4.340 0.000 0.000 0.276 66 L C -0.862 175.740 176.870 -0.448 0.000 1.014 66 L CA -0.111 54.412 54.840 -0.527 0.000 0.815 66 L CB 1.512 43.150 42.059 -0.702 0.000 1.268 66 L HN 0.385 nan 8.230 nan 0.000 0.428 67 F N -0.391 119.602 119.950 0.072 0.000 2.444 67 F HA 0.369 4.896 4.527 0.000 0.000 0.342 67 F C 1.466 177.444 175.800 0.296 0.000 1.121 67 F CA -0.929 57.152 58.000 0.135 0.000 0.997 67 F CB 1.572 40.576 39.000 0.007 0.000 1.130 67 F HN 0.662 nan 8.300 nan 0.000 0.454 68 T N -1.222 113.635 114.554 0.506 0.000 2.746 68 T HA -0.094 4.256 4.350 0.000 0.000 0.267 68 T C 0.376 175.114 174.700 0.064 0.000 1.039 68 T CA 1.952 64.171 62.100 0.198 0.000 1.142 68 T CB -0.540 68.410 68.868 0.136 0.000 0.866 68 T HN 0.725 nan 8.240 nan 0.000 0.444 69 H N -2.111 116.936 119.070 -0.040 0.000 2.917 69 H HA 0.420 4.976 4.556 0.000 0.000 0.299 69 H C -1.740 173.580 175.328 -0.014 0.000 1.418 69 H CA -1.349 54.675 56.048 -0.040 0.000 1.138 69 H CB 1.047 30.757 29.762 -0.086 0.000 1.830 69 H HN -0.013 nan 8.280 nan 0.000 0.514 70 V N 2.575 122.493 119.914 0.006 0.000 2.125 70 V HA 0.222 4.342 4.120 0.000 0.000 0.263 70 V C -0.116 176.131 176.094 0.255 0.000 1.365 70 V CA 0.043 62.373 62.300 0.050 0.000 1.276 70 V CB -1.589 30.364 31.823 0.217 0.000 1.350 70 V HN 0.595 nan 8.190 nan 0.000 0.487 71 H N 1.440 120.472 119.070 -0.063 0.000 2.572 71 H HA 0.276 4.832 4.556 0.000 0.000 0.359 71 H C 0.562 175.927 175.328 0.062 0.000 1.134 71 H CA -1.136 54.991 56.048 0.131 0.000 1.187 71 H CB 2.628 32.441 29.762 0.085 0.000 1.597 71 H HN 0.273 nan 8.280 nan 0.000 0.524 72 L N 2.306 123.581 121.223 0.087 0.000 2.079 72 L HA -0.197 4.143 4.340 0.000 0.000 0.210 72 L C 2.003 178.943 176.870 0.117 0.000 1.081 72 L CA 1.861 56.603 54.840 -0.163 0.000 0.752 72 L CB -0.410 41.415 42.059 -0.390 0.000 0.896 72 L HN 0.786 nan 8.230 nan 0.000 0.433 73 D N -2.867 117.682 120.400 0.250 0.000 2.350 73 D HA -0.210 4.430 4.640 0.000 0.000 0.216 73 D C 1.594 178.040 176.300 0.243 0.000 0.968 73 D CA 1.196 55.373 54.000 0.293 0.000 0.894 73 D CB -0.444 40.583 40.800 0.378 0.000 0.909 73 D HN 0.556 nan 8.370 nan 0.000 0.520 74 H N -0.047 119.132 119.070 0.182 0.000 2.604 74 H HA 0.202 4.758 4.556 0.000 0.000 0.273 74 H C 2.101 177.556 175.328 0.212 0.000 0.971 74 H CA 0.703 56.859 56.048 0.179 0.000 1.249 74 H CB 1.155 30.966 29.762 0.081 0.000 1.449 74 H HN 0.280 nan 8.280 nan 0.000 0.512 75 I N -3.027 117.688 120.570 0.241 0.000 4.187 75 I HA 0.049 4.219 4.170 0.000 0.000 0.326 75 I C 2.020 178.251 176.117 0.191 0.000 1.302 75 I CA -0.040 61.344 61.300 0.140 0.000 1.196 75 I CB -0.222 37.636 38.000 -0.236 0.000 1.095 75 I HN -0.147 nan 8.210 nan 0.000 0.411 76 F N 3.649 123.631 119.950 0.054 0.000 2.091 76 F HA -0.225 4.302 4.527 0.000 0.000 0.299 76 F C 2.022 177.855 175.800 0.055 0.000 1.103 76 F CA 1.963 59.960 58.000 -0.004 0.000 1.228 76 F CB -0.391 38.588 39.000 -0.035 0.000 0.984 76 F HN 0.090 nan 8.300 nan 0.000 0.477 77 N N 0.378 119.224 118.700 0.242 0.000 2.573 77 N HA -0.119 4.622 4.740 0.000 0.000 0.187 77 N C 2.002 177.520 175.510 0.014 0.000 1.107 77 N CA 1.016 54.136 53.050 0.116 0.000 0.918 77 N CB -0.614 38.008 38.487 0.225 0.000 0.966 77 N HN 0.488 nan 8.380 nan 0.000 0.448 78 S N 0.027 115.881 115.700 0.257 0.000 2.420 78 S HA -0.156 4.314 4.470 0.000 0.000 0.237 78 S C 2.107 176.837 174.600 0.216 0.000 1.023 78 S CA 1.270 59.773 58.200 0.504 0.000 0.991 78 S CB -0.947 62.684 63.200 0.719 0.000 0.792 78 S HN 0.233 nan 8.310 nan 0.000 0.488 79 V N -0.185 119.662 119.914 -0.110 0.000 2.867 79 V HA 0.054 4.174 4.120 0.000 0.000 0.260 79 V C 2.018 177.995 176.094 -0.196 0.000 1.099 79 V CA 1.380 63.569 62.300 -0.184 0.000 1.122 79 V CB -1.145 30.448 31.823 -0.384 0.000 0.708 79 V HN 0.552 nan 8.190 nan 0.000 0.490 80 L N -1.370 119.607 121.223 -0.409 0.000 2.395 80 L HA 0.227 4.567 4.340 0.000 0.000 0.218 80 L C 0.635 177.237 176.870 -0.447 0.000 1.130 80 L CA 0.604 55.102 54.840 -0.570 0.000 0.826 80 L CB -0.256 41.197 42.059 -1.010 0.000 0.941 80 L HN 0.317 nan 8.230 nan 0.000 0.451 81 F N -0.074 119.967 119.950 0.152 0.000 2.318 81 F HA 0.238 4.766 4.527 0.000 0.000 0.356 81 F C 1.298 177.214 175.800 0.194 0.000 1.109 81 F CA -0.943 57.146 58.000 0.148 0.000 1.234 81 F CB -0.073 39.004 39.000 0.128 0.000 1.545 81 F HN -0.053 nan 8.300 nan 0.000 0.534 82 E N 0.216 120.567 120.200 0.251 0.000 2.427 82 E HA -0.055 4.295 4.350 0.000 0.000 0.196 82 E C 0.814 177.521 176.600 0.177 0.000 1.028 82 E CA 0.444 56.971 56.400 0.210 0.000 0.864 82 E CB 0.186 29.960 29.700 0.123 0.000 0.813 82 E HN 0.435 nan 8.360 nan 0.000 0.514 83 N N 0.364 119.149 118.700 0.141 0.000 2.236 83 N HA 0.101 4.841 4.740 0.000 0.000 0.196 83 N C -0.120 175.394 175.510 0.006 0.000 1.114 83 N CA 0.063 53.158 53.050 0.075 0.000 0.859 83 N CB 0.793 39.321 38.487 0.069 0.000 0.982 83 N HN 0.001 nan 8.380 nan 0.000 0.493 84 A N 0.229 123.015 122.820 -0.058 0.000 2.302 84 A HA 0.553 4.873 4.320 0.000 0.000 0.285 84 A C 0.240 177.589 177.584 -0.392 0.000 1.105 84 A CA -0.174 51.683 52.037 -0.299 0.000 0.816 84 A CB 0.442 19.107 19.000 -0.558 0.000 1.067 84 A HN 0.061 nan 8.150 nan 0.000 0.489 85 T N 1.835 116.166 114.554 -0.372 0.000 2.806 85 T HA 0.510 4.860 4.350 0.000 0.000 0.290 85 T C -0.722 173.598 174.700 -0.633 0.000 0.966 85 T CA 0.412 62.285 62.100 -0.378 0.000 1.060 85 T CB -0.065 68.635 68.868 -0.280 0.000 0.927 85 T HN 0.311 nan 8.240 nan 0.000 0.485 86 F N 2.296 122.036 119.950 -0.349 0.000 2.421 86 F HA 0.524 5.051 4.527 0.000 0.000 0.337 86 F C -0.314 175.169 175.800 -0.528 0.000 1.105 86 F CA -0.923 56.804 58.000 -0.455 0.000 1.049 86 F CB 0.996 39.666 39.000 -0.550 0.000 1.139 86 F HN 0.471 nan 8.300 nan 0.000 0.479 87 Y N 1.960 122.107 120.300 -0.255 0.000 2.376 87 Y HA 0.701 5.251 4.550 0.000 0.000 0.340 87 Y C -0.413 175.442 175.900 -0.075 0.000 0.965 87 Y CA -1.169 56.849 58.100 -0.137 0.000 1.078 87 Y CB 1.957 40.337 38.460 -0.132 0.000 1.193 87 Y HN 0.422 nan 8.280 nan 0.000 0.452 88 V N 2.704 122.711 119.914 0.156 0.000 3.147 88 V HA 0.293 4.413 4.120 0.000 0.000 0.299 88 V C -1.211 175.001 176.094 0.197 0.000 1.302 88 V CA -0.698 61.710 62.300 0.181 0.000 1.015 88 V CB 2.074 33.899 31.823 0.004 0.000 1.086 88 V HN 0.891 nan 8.190 nan 0.000 0.437 89 H N 3.721 122.883 119.070 0.153 0.000 2.886 89 H HA 0.165 4.721 4.556 0.000 0.000 0.329 89 H C 1.278 176.739 175.328 0.222 0.000 1.044 89 H CA 1.082 57.191 56.048 0.102 0.000 1.456 89 H CB 1.507 31.267 29.762 -0.003 0.000 1.464 89 H HN 0.926 nan 8.280 nan 0.000 0.573 90 E N 3.185 123.285 120.200 -0.167 0.000 2.219 90 E HA -0.161 4.189 4.350 0.000 0.000 0.198 90 E C 1.543 178.270 176.600 0.211 0.000 0.998 90 E CA 1.148 57.583 56.400 0.059 0.000 0.818 90 E CB -0.110 29.517 29.700 -0.122 0.000 0.741 90 E HN 0.309 nan 8.360 nan 0.000 0.477 91 V N 1.490 121.639 119.914 0.391 0.000 3.444 91 V HA -0.167 3.953 4.120 0.000 0.000 0.271 91 V C 1.788 178.043 176.094 0.268 0.000 1.188 91 V CA 1.197 63.669 62.300 0.286 0.000 1.168 91 V CB -0.922 31.070 31.823 0.281 0.000 0.810 91 V HN 0.544 nan 8.190 nan 0.000 0.500 92 Y N 0.610 121.072 120.300 0.270 0.000 2.274 92 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 92 Y C 2.058 178.152 175.900 0.323 0.000 1.145 92 Y CA 1.624 59.921 58.100 0.329 0.000 1.203 92 Y CB -0.600 38.089 38.460 0.382 0.000 0.984 92 Y HN 0.201 nan 8.280 nan 0.000 0.533 93 K N 0.256 120.353 120.400 -0.503 0.000 2.362 93 K HA -0.083 4.237 4.320 0.000 0.000 0.200 93 K C 1.792 178.296 176.600 -0.161 0.000 1.046 93 K CA 1.480 57.479 56.287 -0.480 0.000 0.952 93 K CB -0.283 31.985 32.500 -0.386 0.000 0.753 93 K HN 0.652 nan 8.250 nan 0.000 0.466 94 T N -1.628 112.882 114.554 -0.074 0.000 3.100 94 T HA 0.082 4.432 4.350 0.000 0.000 0.253 94 T C 0.472 175.115 174.700 -0.095 0.000 1.118 94 T CA -0.071 61.995 62.100 -0.057 0.000 1.058 94 T CB 0.096 68.952 68.868 -0.019 0.000 0.953 94 T HN -0.049 nan 8.240 nan 0.000 0.515 95 K N 2.323 122.639 120.400 -0.140 0.000 2.172 95 K HA 0.330 4.650 4.320 0.000 0.000 0.276 95 K C -0.530 175.838 176.600 -0.387 0.000 1.013 95 K CA -0.735 55.348 56.287 -0.340 0.000 0.913 95 K CB 0.700 32.843 32.500 -0.595 0.000 1.055 95 K HN -0.026 nan 8.250 nan 0.000 0.461 96 N N 2.841 121.343 118.700 -0.331 0.000 2.521 96 N HA 0.048 4.788 4.740 0.000 0.000 0.236 96 N C -0.163 175.217 175.510 -0.217 0.000 1.067 96 N CA 0.079 53.013 53.050 -0.193 0.000 0.939 96 N CB 0.199 38.615 38.487 -0.119 0.000 1.201 96 N HN 0.488 nan 8.380 nan 0.000 0.511 97 Y N 2.040 122.378 120.300 0.064 0.000 2.373 97 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 97 Y C 1.897 177.886 175.900 0.148 0.000 1.129 97 Y CA 0.682 58.873 58.100 0.151 0.000 1.226 97 Y CB 0.101 38.638 38.460 0.128 0.000 1.000 97 Y HN 0.484 nan 8.280 nan 0.000 0.549 98 L N -0.336 121.004 121.223 0.194 0.000 2.362 98 L HA -0.169 4.171 4.340 0.000 0.000 0.219 98 L C 2.239 179.164 176.870 0.093 0.000 1.134 98 L CA 1.351 56.272 54.840 0.135 0.000 0.807 98 L CB -0.537 41.574 42.059 0.086 0.000 0.927 98 L HN 0.283 nan 8.230 nan 0.000 0.447 99 S N -1.479 114.243 115.700 0.036 0.000 2.562 99 S HA -0.058 4.412 4.470 0.000 0.000 0.221 99 S C 1.523 176.108 174.600 -0.025 0.000 0.975 99 S CA 0.040 58.226 58.200 -0.024 0.000 0.918 99 S CB -0.500 62.638 63.200 -0.103 0.000 0.772 99 S HN 0.272 nan 8.310 nan 0.000 0.531 100 F N 3.109 123.023 119.950 -0.060 0.000 2.664 100 F HA 0.303 4.830 4.527 0.000 0.000 0.297 100 F C 1.514 177.317 175.800 0.005 0.000 1.164 100 F CA 0.640 58.605 58.000 -0.058 0.000 1.472 100 F CB -0.493 38.439 39.000 -0.112 0.000 1.108 100 F HN 0.539 nan 8.300 nan 0.000 0.596 101 G N -1.046 107.863 108.800 0.182 0.000 2.528 101 G HA2 -0.146 3.814 3.960 0.000 0.000 0.681 101 G HA3 -0.146 3.814 3.960 0.000 0.000 0.681 101 G C 0.352 175.327 174.900 0.125 0.000 1.340 101 G CA -0.397 44.786 45.100 0.138 0.000 0.855 101 G HN -0.016 nan 8.290 nan 0.000 0.649 102 T N 0.457 115.063 114.554 0.087 0.000 2.635 102 T HA -0.121 4.229 4.350 0.000 0.000 0.267 102 T C 2.532 177.282 174.700 0.083 0.000 1.040 102 T CA 2.310 64.454 62.100 0.073 0.000 1.156 102 T CB -0.353 68.545 68.868 0.051 0.000 0.863 102 T HN 0.452 nan 8.240 nan 0.000 0.430 103 I N 0.255 120.875 120.570 0.083 0.000 2.193 103 I HA -0.097 4.073 4.170 0.000 0.000 0.240 103 I C 2.488 178.667 176.117 0.103 0.000 1.084 103 I CA 0.810 62.157 61.300 0.079 0.000 1.365 103 I CB -0.223 37.815 38.000 0.064 0.000 1.064 103 I HN 0.109 nan 8.210 nan 0.000 0.410 104 V N 0.960 120.956 119.914 0.137 0.000 2.407 104 V HA -0.204 3.916 4.120 0.000 0.000 0.248 104 V C 2.549 178.796 176.094 0.256 0.000 1.055 104 V CA 2.078 64.486 62.300 0.180 0.000 1.049 104 V CB -1.495 30.450 31.823 0.204 0.000 0.662 104 V HN 0.592 nan 8.190 nan 0.000 0.455 105 G N -0.168 108.777 108.800 0.241 0.000 2.418 105 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 105 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 105 G C 1.763 176.782 174.900 0.198 0.000 1.158 105 G CA 0.723 45.976 45.100 0.256 0.000 0.771 105 G HN 0.430 nan 8.290 nan 0.000 0.545 106 R N -0.236 120.343 120.500 0.131 0.000 2.096 106 R HA 0.040 4.380 4.340 0.000 0.000 0.235 106 R C 2.552 178.883 176.300 0.053 0.000 1.127 106 R CA 1.112 57.259 56.100 0.078 0.000 0.968 106 R CB -0.331 30.002 30.300 0.055 0.000 0.861 106 R HN 0.409 nan 8.270 nan 0.000 0.440 107 I N -0.828 119.780 120.570 0.064 0.000 2.202 107 I HA -0.267 3.903 4.170 0.000 0.000 0.242 107 I C 1.733 177.805 176.117 -0.074 0.000 1.091 107 I CA 1.249 62.551 61.300 0.004 0.000 1.368 107 I CB -0.318 37.687 38.000 0.009 0.000 1.058 107 I HN 0.094 nan 8.210 nan 0.000 0.410 108 Y N 0.460 120.698 120.300 -0.103 0.000 2.114 108 Y HA -0.348 4.202 4.550 0.000 0.000 0.282 108 Y C 3.096 178.845 175.900 -0.252 0.000 1.165 108 Y CA 2.237 60.216 58.100 -0.200 0.000 1.148 108 Y CB -0.643 37.724 38.460 -0.154 0.000 0.972 108 Y HN 0.139 nan 8.280 nan 0.000 0.504 109 S N -0.163 115.555 115.700 0.029 0.000 2.368 109 S HA -0.218 4.252 4.470 0.000 0.000 0.225 109 S C 1.981 176.485 174.600 -0.160 0.000 1.030 109 S CA 1.642 59.810 58.200 -0.054 0.000 0.999 109 S CB -0.220 62.992 63.200 0.021 0.000 0.844 109 S HN 0.414 nan 8.310 nan 0.000 0.459 110 K N 0.240 120.557 120.400 -0.139 0.000 2.057 110 K HA -0.019 4.301 4.320 0.000 0.000 0.207 110 K C 2.075 178.497 176.600 -0.298 0.000 1.049 110 K CA 1.455 57.637 56.287 -0.175 0.000 0.931 110 K CB -0.357 32.074 32.500 -0.115 0.000 0.714 110 K HN 0.250 nan 8.250 nan 0.000 0.440 111 V N 1.693 121.384 119.914 -0.372 0.000 2.261 111 V HA -0.245 3.875 4.120 0.000 0.000 0.246 111 V C 2.160 177.719 176.094 -0.891 0.000 1.047 111 V CA 1.692 63.676 62.300 -0.526 0.000 1.015 111 V CB -0.367 31.160 31.823 -0.494 0.000 0.642 111 V HN 0.266 nan 8.190 nan 0.000 0.446 112 I N 0.160 120.123 120.570 -1.011 0.000 2.286 112 I HA -0.195 3.975 4.170 0.000 0.000 0.248 112 I C 2.412 177.921 176.117 -1.013 0.000 1.115 112 I CA 1.469 61.825 61.300 -1.572 0.000 1.392 112 I CB -0.354 37.052 38.000 -0.990 0.000 1.065 112 I HN 0.239 nan 8.210 nan 0.000 0.418 113 S N 0.289 115.666 115.700 -0.538 0.000 2.474 113 S HA -0.126 4.344 4.470 0.000 0.000 0.235 113 S C 2.064 176.521 174.600 -0.239 0.000 0.997 113 S CA 1.332 59.361 58.200 -0.285 0.000 0.949 113 S CB -0.306 62.788 63.200 -0.176 0.000 0.766 113 S HN 0.628 nan 8.310 nan 0.000 0.517 114 S N -0.088 115.405 115.700 -0.344 0.000 2.489 114 S HA -0.007 4.463 4.470 0.000 0.000 0.228 114 S C 0.088 174.679 174.600 -0.015 0.000 0.995 114 S CA -0.172 57.928 58.200 -0.167 0.000 0.934 114 S CB -0.353 62.745 63.200 -0.170 0.000 0.771 114 S HN 0.503 nan 8.310 nan 0.000 0.522 115 W N 3.226 124.379 121.300 -0.245 0.000 2.581 115 W HA 0.483 5.143 4.660 0.000 0.000 0.359 115 W C 0.770 177.289 176.519 -0.000 0.000 1.167 115 W CA -1.683 55.481 57.345 -0.302 0.000 1.517 115 W CB -0.085 29.093 29.460 -0.469 0.000 1.519 115 W HN 0.192 nan 8.180 nan 0.000 0.431 116 K N 1.895 122.481 120.400 0.310 0.000 2.137 116 K HA -0.048 4.272 4.320 0.000 0.000 0.202 116 K C -0.016 176.705 176.600 0.201 0.000 1.052 116 K CA 0.744 57.156 56.287 0.208 0.000 0.961 116 K CB 0.078 32.674 32.500 0.160 0.000 0.741 116 K HN 0.376 nan 8.250 nan 0.000 0.452 117 N N 0.478 119.329 118.700 0.251 0.000 2.479 117 N HA 0.254 4.994 4.740 0.000 0.000 0.261 117 N C -1.489 174.109 175.510 0.148 0.000 0.979 117 N CA -0.311 52.825 53.050 0.144 0.000 0.930 117 N CB 2.235 40.758 38.487 0.059 0.000 1.172 117 N HN -0.286 nan 8.380 nan 0.000 0.499 118 V N 2.282 122.251 119.914 0.092 0.000 2.540 118 V HA 0.434 4.554 4.120 0.000 0.000 0.302 118 V C -0.343 175.708 176.094 -0.072 0.000 1.035 118 V CA -0.825 61.508 62.300 0.056 0.000 0.873 118 V CB 1.995 33.940 31.823 0.204 0.000 0.992 118 V HN 0.291 nan 8.190 nan 0.000 0.428 119 V N 6.068 125.836 119.914 -0.244 0.000 2.370 119 V HA 0.422 4.542 4.120 0.000 0.000 0.283 119 V C -0.047 176.005 176.094 -0.070 0.000 1.023 119 V CA -0.477 61.687 62.300 -0.228 0.000 0.857 119 V CB 1.546 33.073 31.823 -0.493 0.000 0.985 119 V HN 0.630 nan 8.190 nan 0.000 0.443 120 L N 6.388 127.611 121.223 -0.000 0.000 2.290 120 L HA 0.472 4.812 4.340 0.000 0.000 0.284 120 L C -0.273 176.584 176.870 -0.023 0.000 1.078 120 L CA -0.075 54.785 54.840 0.034 0.000 0.815 120 L CB 0.802 42.888 42.059 0.046 0.000 1.162 120 L HN 0.429 nan 8.230 nan 0.000 0.435 121 L N 3.760 124.954 121.223 -0.048 0.000 2.352 121 L HA 0.405 4.745 4.340 0.000 0.000 0.269 121 L C 0.797 177.443 176.870 -0.374 0.000 1.034 121 L CA -0.515 54.265 54.840 -0.100 0.000 0.806 121 L CB 1.763 43.839 42.059 0.028 0.000 1.244 121 L HN 0.603 nan 8.230 nan 0.000 0.447 122 K N 0.608 120.842 120.400 -0.275 0.000 2.391 122 K HA 0.349 4.669 4.320 0.000 0.000 0.197 122 K C 0.245 176.805 176.600 -0.067 0.000 1.087 122 K CA 0.254 56.348 56.287 -0.322 0.000 1.012 122 K CB 1.135 33.547 32.500 -0.147 0.000 0.925 122 K HN 0.821 nan 8.250 nan 0.000 0.547 123 G N 1.667 110.462 108.800 -0.008 0.000 2.674 123 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 123 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 123 G C -0.303 174.597 174.900 -0.000 0.000 1.195 123 G CA -0.407 44.722 45.100 0.048 0.000 0.776 123 G HN 0.047 nan 8.290 nan 0.000 0.654 124 E N -1.477 118.684 120.200 -0.064 0.000 4.028 124 E HA -0.168 4.182 4.350 0.000 0.000 0.343 124 E C 0.652 177.178 176.600 -0.124 0.000 0.700 124 E CA 1.962 58.297 56.400 -0.108 0.000 1.288 124 E CB -1.272 28.423 29.700 -0.009 0.000 1.677 124 E HN 0.947 nan 8.360 nan 0.000 0.424 125 E N 0.744 120.882 120.200 -0.104 0.000 2.413 125 E HA 0.257 4.607 4.350 0.000 0.000 0.263 125 E C -0.307 176.217 176.600 -0.127 0.000 1.015 125 E CA 0.394 56.737 56.400 -0.096 0.000 0.916 125 E CB 0.601 30.258 29.700 -0.072 0.000 0.947 125 E HN -0.046 nan 8.360 nan 0.000 0.440 126 S N 2.253 117.884 115.700 -0.116 0.000 2.474 126 S HA 0.448 4.918 4.470 0.000 0.000 0.321 126 S C -0.612 173.898 174.600 -0.150 0.000 1.080 126 S CA -0.667 57.463 58.200 -0.117 0.000 1.106 126 S CB 0.207 63.354 63.200 -0.089 0.000 0.984 126 S HN 0.278 nan 8.310 nan 0.000 0.464 127 L N 2.539 123.649 121.223 -0.188 0.000 2.313 127 L HA 0.653 4.993 4.340 0.000 0.000 0.268 127 L C -0.671 176.026 176.870 -0.288 0.000 1.010 127 L CA -1.103 53.502 54.840 -0.392 0.000 0.814 127 L CB 0.565 42.248 42.059 -0.627 0.000 1.304 127 L HN 0.673 nan 8.230 nan 0.000 0.441 128 F N 1.328 121.178 119.950 -0.166 0.000 2.688 128 F HA -0.226 4.301 4.527 0.000 0.000 0.276 128 F C 0.361 176.044 175.800 -0.196 0.000 1.034 128 F CA 0.500 58.395 58.000 -0.175 0.000 0.991 128 F CB -2.073 36.762 39.000 -0.275 0.000 1.119 128 F HN 0.679 nan 8.300 nan 0.000 0.837 129 D N 0.045 120.446 120.400 0.002 0.000 2.689 129 D HA -0.232 4.408 4.640 0.000 0.000 0.237 129 D C 0.795 177.076 176.300 -0.033 0.000 1.148 129 D CA 1.462 55.468 54.000 0.010 0.000 0.656 129 D CB -0.761 40.109 40.800 0.116 0.000 1.050 129 D HN 0.846 nan 8.370 nan 0.000 0.426 130 E N -1.934 118.231 120.200 -0.058 0.000 3.286 130 E HA -0.267 4.083 4.350 0.000 0.000 0.292 130 E C 1.138 177.705 176.600 -0.055 0.000 0.928 130 E CA 1.247 57.615 56.400 -0.053 0.000 0.982 130 E CB -0.246 29.435 29.700 -0.031 0.000 1.500 130 E HN 0.318 nan 8.360 nan 0.000 0.441 131 K N -0.653 119.694 120.400 -0.089 0.000 2.305 131 K HA 0.119 4.439 4.320 0.000 0.000 0.199 131 K C 0.334 176.898 176.600 -0.059 0.000 1.047 131 K CA 0.635 56.853 56.287 -0.115 0.000 0.976 131 K CB 0.747 33.071 32.500 -0.293 0.000 0.765 131 K HN 0.048 nan 8.250 nan 0.000 0.474 132 V N 2.226 122.133 119.914 -0.012 0.000 2.443 132 V HA 0.206 4.326 4.120 0.000 0.000 0.293 132 V C -0.570 175.527 176.094 0.005 0.000 1.021 132 V CA -1.174 61.144 62.300 0.030 0.000 0.848 132 V CB 1.755 33.635 31.823 0.095 0.000 0.998 132 V HN -0.056 nan 8.190 nan 0.000 0.424 133 K N 4.408 124.810 120.400 0.003 0.000 2.213 133 K HA 0.643 4.963 4.320 0.000 0.000 0.270 133 K C -1.082 175.397 176.600 -0.202 0.000 1.002 133 K CA -0.336 55.861 56.287 -0.150 0.000 0.868 133 K CB 1.678 34.055 32.500 -0.205 0.000 1.093 133 K HN 0.408 nan 8.250 nan 0.000 0.454 134 V N 5.833 125.582 119.914 -0.276 0.000 2.407 134 V HA 0.482 4.602 4.120 0.000 0.000 0.278 134 V C -0.749 175.081 176.094 -0.441 0.000 1.037 134 V CA -0.510 61.661 62.300 -0.215 0.000 0.900 134 V CB 0.309 32.110 31.823 -0.037 0.000 0.983 134 V HN 0.591 nan 8.190 nan 0.000 0.459 135 F N 2.474 122.375 119.950 -0.081 0.000 2.507 135 F HA 0.410 4.937 4.527 0.000 0.000 0.325 135 F C 0.364 176.071 175.800 -0.155 0.000 1.116 135 F CA -0.640 57.335 58.000 -0.043 0.000 0.930 135 F CB 1.202 40.239 39.000 0.062 0.000 1.146 135 F HN 0.498 nan 8.300 nan 0.000 0.447 136 H N 2.223 121.267 119.070 -0.043 0.000 2.878 136 H HA 0.265 4.821 4.556 0.000 0.000 0.290 136 H C -0.383 174.648 175.328 -0.496 0.000 1.065 136 H CA -0.099 55.821 56.048 -0.213 0.000 1.477 136 H CB 0.734 30.426 29.762 -0.118 0.000 1.484 136 H HN 0.733 nan 8.280 nan 0.000 0.504 137 T N 3.601 117.735 114.554 -0.699 0.000 3.466 137 T HA 0.190 4.540 4.350 0.000 0.000 0.297 137 T C -2.646 171.243 174.700 -1.352 0.000 1.640 137 T CA -1.810 59.489 62.100 -1.335 0.000 1.631 137 T CB 0.962 69.348 68.868 -0.803 0.000 0.928 137 T HN 0.495 nan 8.240 nan 0.000 0.688 138 P HA 0.194 nan 4.420 nan 0.000 0.228 138 P C -0.734 176.085 177.300 -0.803 0.000 1.748 138 P CA -0.287 62.215 63.100 -0.997 0.000 0.909 138 P CB -0.415 30.740 31.700 -0.908 0.000 1.882 139 W N 0.483 121.655 121.300 -0.213 0.000 1.770 139 W HA 0.274 4.934 4.660 0.000 0.000 0.299 139 W C 0.692 177.139 176.519 -0.119 0.000 0.803 139 W CA -0.259 56.992 57.345 -0.158 0.000 2.429 139 W CB -0.665 28.704 29.460 -0.152 0.000 2.381 139 W HN 0.437 nan 8.180 nan 0.000 0.496 140 H N -0.818 118.172 119.070 -0.133 0.000 1.797 140 H HA 0.300 4.856 4.556 0.000 0.000 0.115 140 H C -0.800 174.485 175.328 -0.072 0.000 1.072 140 H CA 1.051 57.010 56.048 -0.148 0.000 0.424 140 H CB -0.032 29.495 29.762 -0.392 0.000 0.319 140 H HN -0.062 nan 8.280 nan 0.000 0.211 141 A N 0.753 123.479 122.820 -0.156 0.000 2.574 141 A HA 0.507 4.827 4.320 0.000 0.000 0.297 141 A C 0.751 178.310 177.584 -0.041 0.000 1.062 141 A CA -0.196 51.788 52.037 -0.088 0.000 0.686 141 A CB 1.129 20.106 19.000 -0.038 0.000 1.285 141 A HN 0.442 nan 8.150 nan 0.000 0.403 142 R N 1.122 121.612 120.500 -0.017 0.000 2.159 142 R HA -0.131 4.209 4.340 0.000 0.000 0.237 142 R C 0.875 177.189 176.300 0.023 0.000 1.131 142 R CA 1.826 57.913 56.100 -0.021 0.000 0.982 142 R CB -0.028 30.279 30.300 0.010 0.000 0.868 142 R HN 0.692 nan 8.270 nan 0.000 0.453 143 E N 1.411 121.654 120.200 0.071 0.000 2.465 143 E HA -0.069 4.281 4.350 0.000 0.000 0.191 143 E C -0.238 176.398 176.600 0.060 0.000 1.053 143 E CA -0.155 56.282 56.400 0.062 0.000 0.869 143 E CB -0.370 29.501 29.700 0.285 0.000 0.977 143 E HN 0.430 nan 8.360 nan 0.000 0.483 144 H N 1.344 120.379 119.070 -0.057 0.000 2.886 144 H HA 0.217 4.773 4.556 0.000 0.000 0.329 144 H C -0.573 174.679 175.328 -0.127 0.000 1.044 144 H CA 0.416 56.403 56.048 -0.103 0.000 1.456 144 H CB 0.441 30.057 29.762 -0.244 0.000 1.464 144 H HN 0.093 nan 8.280 nan 0.000 0.573 145 L N 3.290 124.204 121.223 -0.515 0.000 2.354 145 L HA 0.320 4.660 4.340 0.000 0.000 0.269 145 L C -0.004 176.485 176.870 -0.635 0.000 1.005 145 L CA -0.747 53.814 54.840 -0.465 0.000 0.819 145 L CB 2.193 43.969 42.059 -0.471 0.000 1.311 145 L HN 0.498 nan 8.230 nan 0.000 0.423 146 S N 0.756 116.161 115.700 -0.491 0.000 2.568 146 S HA 0.771 5.241 4.470 0.000 0.000 0.302 146 S C -1.133 173.221 174.600 -0.409 0.000 1.082 146 S CA -0.465 57.568 58.200 -0.279 0.000 1.009 146 S CB 1.539 64.791 63.200 0.086 0.000 1.069 146 S HN 0.253 nan 8.310 nan 0.000 0.500 147 F N 1.544 121.638 119.950 0.240 0.000 2.518 147 F HA 0.550 5.077 4.527 0.000 0.000 0.323 147 F C -0.519 175.401 175.800 0.200 0.000 1.129 147 F CA -0.847 57.261 58.000 0.180 0.000 0.920 147 F CB 1.219 40.254 39.000 0.058 0.000 1.160 147 F HN 0.293 nan 8.300 nan 0.000 0.440 148 L N 5.088 126.540 121.223 0.382 0.000 2.282 148 L HA 0.676 5.016 4.340 0.000 0.000 0.288 148 L C -1.229 175.731 176.870 0.151 0.000 1.033 148 L CA -0.403 54.602 54.840 0.275 0.000 0.807 148 L CB 0.893 43.183 42.059 0.386 0.000 1.209 148 L HN 0.510 nan 8.230 nan 0.000 0.423 149 L N 3.892 125.163 121.223 0.081 0.000 2.341 149 L HA 0.463 4.803 4.340 0.000 0.000 0.278 149 L C -0.852 176.013 176.870 -0.008 0.000 1.005 149 L CA -0.792 54.055 54.840 0.011 0.000 0.818 149 L CB 1.770 43.812 42.059 -0.028 0.000 1.259 149 L HN 0.484 nan 8.230 nan 0.000 0.418 150 D N 2.396 122.780 120.400 -0.026 0.000 2.479 150 D HA 0.214 4.855 4.640 0.000 0.000 0.218 150 D C -0.109 176.168 176.300 -0.038 0.000 1.131 150 D CA -0.111 53.875 54.000 -0.023 0.000 0.916 150 D CB 0.810 41.602 40.800 -0.014 0.000 1.022 150 D HN 0.587 nan 8.370 nan 0.000 0.515 151 T N 0.275 114.803 114.554 -0.043 0.000 2.929 151 T HA 0.326 4.676 4.350 0.000 0.000 0.284 151 T C 1.029 175.691 174.700 -0.062 0.000 1.014 151 T CA -0.710 61.358 62.100 -0.054 0.000 1.051 151 T CB 2.014 70.842 68.868 -0.067 0.000 1.028 151 T HN 0.127 nan 8.240 nan 0.000 0.485 152 E N 1.528 121.678 120.200 -0.083 0.000 2.112 152 E HA -0.117 4.233 4.350 0.000 0.000 0.190 152 E C 1.812 178.328 176.600 -0.140 0.000 0.979 152 E CA 1.586 57.879 56.400 -0.178 0.000 0.814 152 E CB -0.098 29.414 29.700 -0.312 0.000 0.762 152 E HN 0.781 nan 8.360 nan 0.000 0.460 153 N N -0.346 118.296 118.700 -0.096 0.000 2.356 153 N HA 0.065 4.805 4.740 0.000 0.000 0.178 153 N C 0.781 176.255 175.510 -0.060 0.000 1.075 153 N CA 0.944 53.949 53.050 -0.076 0.000 0.889 153 N CB 0.554 39.006 38.487 -0.059 0.000 0.999 153 N HN 0.152 nan 8.380 nan 0.000 0.464 154 A N -0.462 122.322 122.820 -0.060 0.000 2.585 154 A HA 0.634 4.954 4.320 0.000 0.000 0.266 154 A C 1.081 178.634 177.584 -0.052 0.000 1.178 154 A CA 0.318 52.323 52.037 -0.053 0.000 0.966 154 A CB -0.137 18.832 19.000 -0.053 0.000 1.170 154 A HN 0.532 nan 8.150 nan 0.000 0.558 155 G N 0.569 109.336 108.800 -0.054 0.000 2.547 155 G HA2 -0.291 3.669 3.960 0.000 0.000 0.271 155 G HA3 -0.291 3.669 3.960 0.000 0.000 0.271 155 G C 0.123 174.999 174.900 -0.040 0.000 1.209 155 G CA 0.233 45.306 45.100 -0.045 0.000 0.959 155 G HN 0.898 nan 8.290 nan 0.000 0.563 156 R N -0.286 120.194 120.500 -0.033 0.000 2.202 156 R HA 0.548 4.888 4.340 0.000 0.000 0.334 156 R C -0.621 175.658 176.300 -0.035 0.000 1.036 156 R CA -0.392 55.694 56.100 -0.024 0.000 0.878 156 R CB 0.667 30.958 30.300 -0.016 0.000 1.067 156 R HN 0.509 nan 8.270 nan 0.000 0.457 157 V N 6.299 126.197 119.914 -0.027 0.000 2.487 157 V HA 0.323 4.443 4.120 0.000 0.000 0.298 157 V C -0.882 175.207 176.094 -0.009 0.000 1.028 157 V CA -0.970 61.304 62.300 -0.043 0.000 0.860 157 V CB 1.655 33.448 31.823 -0.050 0.000 0.991 157 V HN 0.598 nan 8.190 nan 0.000 0.427 158 L N 6.429 127.627 121.223 -0.040 0.000 2.280 158 L HA 0.573 4.913 4.340 0.000 0.000 0.287 158 L C -0.412 176.460 176.870 0.002 0.000 1.023 158 L CA -0.090 54.760 54.840 0.016 0.000 0.819 158 L CB 1.021 43.067 42.059 -0.021 0.000 1.212 158 L HN 0.427 nan 8.230 nan 0.000 0.420 159 I N 5.399 126.034 120.570 0.108 0.000 2.329 159 I HA 0.102 4.272 4.170 0.000 0.000 0.295 159 I C 1.651 177.881 176.117 0.190 0.000 1.109 159 I CA 0.138 61.522 61.300 0.139 0.000 1.297 159 I CB 0.186 38.337 38.000 0.250 0.000 1.433 159 I HN 0.796 nan 8.210 nan 0.000 0.509 160 T N 2.489 117.131 114.554 0.146 0.000 2.857 160 T HA 0.138 4.488 4.350 0.000 0.000 0.266 160 T C 1.164 176.038 174.700 0.291 0.000 1.048 160 T CA 0.549 62.785 62.100 0.226 0.000 1.139 160 T CB -0.227 68.780 68.868 0.230 0.000 0.874 160 T HN 0.877 nan 8.240 nan 0.000 0.455 161 G N 1.338 110.313 108.800 0.292 0.000 2.645 161 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 161 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 161 G C -0.163 174.904 174.900 0.279 0.000 1.322 161 G CA 0.067 45.397 45.100 0.383 0.000 0.898 161 G HN 0.343 nan 8.290 nan 0.000 0.573 162 D N 0.508 120.994 120.400 0.144 0.000 2.336 162 D HA 0.058 4.698 4.640 0.000 0.000 0.229 162 D C 2.460 178.470 176.300 -0.482 0.000 1.061 162 D CA 0.737 54.549 54.000 -0.314 0.000 0.875 162 D CB -0.239 40.011 40.800 -0.917 0.000 0.904 162 D HN 0.624 nan 8.370 nan 0.000 0.525 163 I N -1.418 118.921 120.570 -0.385 0.000 2.493 163 I HA -0.080 4.090 4.170 0.000 0.000 0.254 163 I C 0.280 176.405 176.117 0.013 0.000 1.160 163 I CA 0.841 62.049 61.300 -0.154 0.000 1.445 163 I CB -0.327 37.664 38.000 -0.015 0.000 1.086 163 I HN -0.116 nan 8.210 nan 0.000 0.433 164 T N -1.595 113.005 114.554 0.076 0.000 3.135 164 T HA 0.425 4.775 4.350 0.000 0.000 0.357 164 T C -2.024 172.744 174.700 0.114 0.000 1.112 164 T CA -1.512 60.657 62.100 0.114 0.000 1.290 164 T CB 1.246 70.275 68.868 0.268 0.000 1.018 164 T HN -0.030 nan 8.240 nan 0.000 0.527 165 P HA -0.047 nan 4.420 nan 0.000 0.220 165 P C 0.142 177.452 177.300 0.018 0.000 1.148 165 P CA 1.091 64.255 63.100 0.108 0.000 0.803 165 P CB 0.048 31.800 31.700 0.087 0.000 0.782 166 N N -2.855 115.689 118.700 -0.260 0.000 3.243 166 N HA 0.231 4.971 4.740 0.000 0.000 0.280 166 N C 0.592 175.479 175.510 -1.037 0.000 1.545 166 N CA -0.982 51.756 53.050 -0.519 0.000 0.854 166 N CB 0.322 38.687 38.487 -0.203 0.000 1.612 166 N HN -0.397 nan 8.380 nan 0.000 0.577 167 R N -0.866 119.069 120.500 -0.941 0.000 2.081 167 R HA -0.015 4.325 4.340 0.000 0.000 0.235 167 R C 1.776 177.632 176.300 -0.741 0.000 1.131 167 R CA 1.497 57.031 56.100 -0.943 0.000 0.960 167 R CB -0.723 29.291 30.300 -0.478 0.000 0.856 167 R HN 0.571 nan 8.270 nan 0.000 0.436 168 L N 0.946 121.985 121.223 -0.307 0.000 2.079 168 L HA -0.186 4.155 4.340 0.000 0.000 0.210 168 L C 2.194 179.019 176.870 -0.076 0.000 1.081 168 L CA 2.289 57.108 54.840 -0.036 0.000 0.752 168 L CB -0.531 41.549 42.059 0.035 0.000 0.896 168 L HN 0.165 nan 8.230 nan 0.000 0.433 169 S N -1.529 114.079 115.700 -0.153 0.000 2.383 169 S HA -0.261 4.209 4.470 0.000 0.000 0.227 169 S C 2.107 176.657 174.600 -0.083 0.000 1.026 169 S CA 1.015 59.163 58.200 -0.087 0.000 0.981 169 S CB -1.288 61.867 63.200 -0.075 0.000 0.818 169 S HN 0.660 nan 8.310 nan 0.000 0.472 170 Y N 1.711 121.831 120.300 -0.300 0.000 2.200 170 Y HA -0.088 4.463 4.550 0.000 0.000 0.290 170 Y C 1.994 177.819 175.900 -0.125 0.000 1.137 170 Y CA 1.250 59.229 58.100 -0.202 0.000 1.163 170 Y CB -0.723 37.614 38.460 -0.204 0.000 0.988 170 Y HN 0.192 nan 8.280 nan 0.000 0.518 171 Y N 0.759 120.948 120.300 -0.186 0.000 2.224 171 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 171 Y C 2.297 177.997 175.900 -0.333 0.000 1.146 171 Y CA 1.229 59.169 58.100 -0.266 0.000 1.182 171 Y CB -1.031 37.370 38.460 -0.097 0.000 0.983 171 Y HN 0.200 nan 8.280 nan 0.000 0.524 172 D N -0.001 120.312 120.400 -0.146 0.000 2.117 172 D HA -0.162 4.478 4.640 0.000 0.000 0.197 172 D C 2.295 178.270 176.300 -0.541 0.000 0.987 172 D CA 1.282 55.029 54.000 -0.422 0.000 0.829 172 D CB -0.442 40.292 40.800 -0.110 0.000 0.961 172 D HN 0.316 nan 8.370 nan 0.000 0.460 173 I N 0.674 121.050 120.570 -0.324 0.000 2.179 173 I HA -0.237 3.933 4.170 0.000 0.000 0.242 173 I C 2.462 178.390 176.117 -0.316 0.000 1.088 173 I CA 0.750 61.882 61.300 -0.279 0.000 1.357 173 I CB -0.146 37.748 38.000 -0.177 0.000 1.051 173 I HN -0.052 nan 8.210 nan 0.000 0.409 174 I N 0.640 120.980 120.570 -0.384 0.000 2.208 174 I HA -0.321 3.849 4.170 0.000 0.000 0.245 174 I C 2.233 178.199 176.117 -0.252 0.000 1.097 174 I CA 1.554 62.667 61.300 -0.312 0.000 1.363 174 I CB -0.328 37.473 38.000 -0.331 0.000 1.051 174 I HN 0.197 nan 8.210 nan 0.000 0.413 175 K N 0.447 120.649 120.400 -0.330 0.000 2.504 175 K HA 0.035 4.355 4.320 0.000 0.000 0.195 175 K C 1.273 177.705 176.600 -0.281 0.000 1.036 175 K CA 0.817 56.920 56.287 -0.305 0.000 0.984 175 K CB 0.108 32.386 32.500 -0.371 0.000 0.788 175 K HN 0.548 nan 8.250 nan 0.000 0.488 176 G N 1.485 110.097 108.800 -0.314 0.000 2.159 176 G HA2 -0.264 3.696 3.960 0.000 0.000 0.227 176 G HA3 -0.264 3.696 3.960 0.000 0.000 0.227 176 G C 0.332 175.182 174.900 -0.082 0.000 0.986 176 G CA 0.334 45.339 45.100 -0.160 0.000 0.651 176 G HN 0.456 nan 8.290 nan 0.000 0.523 177 Y N -0.581 119.693 120.300 -0.044 0.000 2.588 177 Y HA 0.637 5.187 4.550 0.000 0.000 0.247 177 Y C 1.129 177.005 175.900 -0.039 0.000 1.157 177 Y CA -0.939 57.139 58.100 -0.037 0.000 1.215 177 Y CB -0.418 38.025 38.460 -0.027 0.000 1.245 177 Y HN 0.404 nan 8.280 nan 0.000 0.534 178 G N 0.376 109.132 108.800 -0.073 0.000 2.531 178 G HA2 0.275 4.235 3.960 0.000 0.000 0.281 178 G HA3 0.275 4.235 3.960 0.000 0.000 0.281 178 G C -0.619 174.253 174.900 -0.046 0.000 1.382 178 G CA -0.538 44.544 45.100 -0.030 0.000 1.045 178 G HN 0.237 nan 8.290 nan 0.000 0.533 179 S N -1.365 114.298 115.700 -0.062 0.000 2.596 179 S HA -0.001 4.469 4.470 0.000 0.000 0.298 179 S C 1.574 176.072 174.600 -0.169 0.000 1.255 179 S CA -0.428 57.702 58.200 -0.116 0.000 1.083 179 S CB 0.555 63.671 63.200 -0.140 0.000 0.837 179 S HN 0.387 nan 8.310 nan 0.000 0.499 180 V N 5.621 125.430 119.914 -0.175 0.000 2.427 180 V HA -0.156 3.964 4.120 0.000 0.000 0.248 180 V C 2.397 178.316 176.094 -0.292 0.000 1.051 180 V CA 1.942 64.131 62.300 -0.184 0.000 1.048 180 V CB -0.833 30.908 31.823 -0.137 0.000 0.666 180 V HN 0.802 nan 8.190 nan 0.000 0.456 181 Q N -0.308 119.204 119.800 -0.480 0.000 2.079 181 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 181 Q C 2.241 177.665 176.000 -0.960 0.000 0.974 181 Q CA 1.634 56.906 55.803 -0.884 0.000 0.840 181 Q CB -0.525 27.250 28.738 -1.605 0.000 0.898 181 Q HN 0.522 nan 8.270 nan 0.000 0.430 182 V N 0.964 120.479 119.914 -0.666 0.000 2.358 182 V HA -0.220 3.900 4.120 0.000 0.000 0.246 182 V C 2.244 178.289 176.094 -0.082 0.000 1.047 182 V CA 1.540 63.688 62.300 -0.254 0.000 1.035 182 V CB -0.551 31.242 31.823 -0.050 0.000 0.658 182 V HN 0.315 nan 8.190 nan 0.000 0.452 183 K N 0.659 120.977 120.400 -0.136 0.000 2.032 183 K HA -0.219 4.101 4.320 0.000 0.000 0.209 183 K C 1.984 178.530 176.600 -0.091 0.000 1.048 183 K CA 1.849 58.078 56.287 -0.098 0.000 0.927 183 K CB -0.407 32.022 32.500 -0.117 0.000 0.712 183 K HN 0.438 nan 8.250 nan 0.000 0.441 184 N N 0.509 119.137 118.700 -0.121 0.000 2.166 184 N HA -0.163 4.577 4.740 0.000 0.000 0.186 184 N C 1.658 177.153 175.510 -0.026 0.000 1.019 184 N CA 0.906 53.907 53.050 -0.082 0.000 0.856 184 N CB -0.506 37.925 38.487 -0.093 0.000 0.993 184 N HN 0.184 nan 8.380 nan 0.000 0.426 185 F N 1.912 121.766 119.950 -0.159 0.000 2.102 185 F HA -0.040 4.487 4.527 0.000 0.000 0.298 185 F C 2.037 177.778 175.800 -0.099 0.000 1.105 185 F CA 1.052 59.005 58.000 -0.078 0.000 1.239 185 F CB -0.520 38.517 39.000 0.062 0.000 0.991 185 F HN -0.083 nan 8.300 nan 0.000 0.474 186 L N -0.023 121.043 121.223 -0.262 0.000 2.083 186 L HA -0.222 4.118 4.340 0.000 0.000 0.209 186 L C 2.136 178.852 176.870 -0.258 0.000 1.083 186 L CA 1.418 56.065 54.840 -0.322 0.000 0.752 186 L CB -0.905 41.119 42.059 -0.058 0.000 0.899 186 L HN 0.084 nan 8.230 nan 0.000 0.433 187 D N -0.299 120.002 120.400 -0.165 0.000 2.144 187 D HA -0.180 4.460 4.640 0.000 0.000 0.199 187 D C 2.240 178.455 176.300 -0.142 0.000 0.984 187 D CA 0.914 54.842 54.000 -0.121 0.000 0.834 187 D CB -0.147 40.606 40.800 -0.078 0.000 0.955 187 D HN 0.187 nan 8.370 nan 0.000 0.465 188 R N 0.680 121.071 120.500 -0.182 0.000 2.075 188 R HA -0.088 4.252 4.340 0.000 0.000 0.232 188 R C 2.088 178.249 176.300 -0.233 0.000 1.126 188 R CA 0.841 56.846 56.100 -0.158 0.000 0.963 188 R CB -0.248 29.988 30.300 -0.107 0.000 0.858 188 R HN 0.032 nan 8.270 nan 0.000 0.435 189 V N 0.328 119.969 119.914 -0.455 0.000 2.343 189 V HA -0.082 4.038 4.120 0.000 0.000 0.247 189 V C 1.571 177.547 176.094 -0.197 0.000 1.051 189 V CA 1.600 63.648 62.300 -0.419 0.000 1.036 189 V CB -0.971 30.451 31.823 -0.669 0.000 0.654 189 V HN 0.826 nan 8.190 nan 0.000 0.451 190 G N -0.327 108.368 108.800 -0.174 0.000 2.553 190 G HA2 -0.318 3.642 3.960 0.000 0.000 0.242 190 G HA3 -0.318 3.642 3.960 0.000 0.000 0.242 190 G C 0.037 174.891 174.900 -0.076 0.000 1.277 190 G CA 0.256 45.299 45.100 -0.095 0.000 0.910 190 G HN 0.538 nan 8.290 nan 0.000 0.576 191 R N 0.802 121.274 120.500 -0.046 0.000 2.370 191 R HA 0.467 4.807 4.340 0.000 0.000 0.309 191 R C 0.584 176.861 176.300 -0.038 0.000 1.059 191 R CA 0.549 56.629 56.100 -0.033 0.000 0.981 191 R CB -0.516 29.773 30.300 -0.020 0.000 0.972 191 R HN 0.852 nan 8.270 nan 0.000 0.437 192 I N 0.021 120.565 120.570 -0.044 0.000 3.042 192 I HA 0.371 4.541 4.170 0.000 0.000 0.310 192 I C -0.277 175.809 176.117 -0.051 0.000 1.117 192 I CA -0.969 60.300 61.300 -0.051 0.000 1.003 192 I CB 2.456 40.412 38.000 -0.073 0.000 1.228 192 I HN 0.391 nan 8.210 nan 0.000 0.443 193 D N 1.544 121.912 120.400 -0.054 0.000 2.301 193 D HA 0.234 4.874 4.640 0.000 0.000 0.206 193 D C -0.169 176.088 176.300 -0.073 0.000 0.979 193 D CA 1.229 55.198 54.000 -0.051 0.000 0.874 193 D CB 1.107 41.881 40.800 -0.044 0.000 0.968 193 D HN 0.281 nan 8.370 nan 0.000 0.510 194 L N 0.808 121.969 121.223 -0.102 0.000 2.526 194 L HA 0.331 4.671 4.340 0.000 0.000 0.263 194 L C -1.740 174.996 176.870 -0.224 0.000 0.943 194 L CA -0.431 54.320 54.840 -0.147 0.000 0.859 194 L CB 2.152 44.140 42.059 -0.118 0.000 1.313 194 L HN -0.240 nan 8.230 nan 0.000 0.406 195 L N 5.326 126.329 121.223 -0.367 0.000 2.264 195 L HA 0.591 4.931 4.340 0.000 0.000 0.289 195 L C -0.693 175.713 176.870 -0.773 0.000 1.044 195 L CA -0.748 53.728 54.840 -0.606 0.000 0.807 195 L CB 1.650 43.165 42.059 -0.907 0.000 1.192 195 L HN 0.310 nan 8.230 nan 0.000 0.425 196 V N 4.447 124.024 119.914 -0.560 0.000 2.311 196 V HA 0.326 4.446 4.120 0.000 0.000 0.275 196 V C -0.080 175.800 176.094 -0.356 0.000 1.022 196 V CA -0.461 61.595 62.300 -0.407 0.000 0.830 196 V CB 0.634 32.360 31.823 -0.161 0.000 1.012 196 V HN 0.347 nan 8.190 nan 0.000 0.452 197 F N 6.788 126.719 119.950 -0.031 0.000 2.370 197 F HA 0.424 4.951 4.527 0.000 0.000 0.324 197 F C -0.872 174.899 175.800 -0.048 0.000 1.116 197 F CA -2.363 55.624 58.000 -0.022 0.000 1.123 197 F CB 0.468 39.446 39.000 -0.037 0.000 1.238 197 F HN 0.290 nan 8.300 nan 0.000 0.536 198 P HA -0.089 nan 4.420 nan 0.000 0.227 198 P C 0.227 177.153 177.300 -0.624 0.000 1.161 198 P CA 1.593 64.584 63.100 -0.182 0.000 0.788 198 P CB 0.390 32.078 31.700 -0.020 0.000 0.822 199 H N -0.988 118.106 119.070 0.040 0.000 2.767 199 H HA 0.412 4.968 4.556 0.000 0.000 0.235 199 H C -0.561 174.738 175.328 -0.048 0.000 1.256 199 H CA -0.226 55.772 56.048 -0.083 0.000 0.957 199 H CB 0.737 30.445 29.762 -0.089 0.000 2.117 199 H HN 0.161 nan 8.280 nan 0.000 0.602 200 D N -0.103 120.344 120.400 0.078 0.000 2.710 200 D HA 0.399 5.039 4.640 0.000 0.000 0.276 200 D C -0.636 175.761 176.300 0.162 0.000 1.267 200 D CA -0.461 53.602 54.000 0.104 0.000 0.772 200 D CB 1.793 42.620 40.800 0.045 0.000 1.299 200 D HN 0.156 nan 8.370 nan 0.000 0.421 201 A N 1.335 124.246 122.820 0.153 0.000 2.425 201 A HA 0.561 4.881 4.320 0.000 0.000 0.242 201 A C -2.186 175.516 177.584 0.197 0.000 1.077 201 A CA -0.571 51.551 52.037 0.142 0.000 0.781 201 A CB -0.194 18.874 19.000 0.114 0.000 1.020 201 A HN 0.374 nan 8.150 nan 0.000 0.494 202 P HA 0.428 nan 4.420 nan 0.000 0.274 202 P C -1.000 176.300 177.300 0.001 0.000 1.256 202 P CA -0.198 62.873 63.100 -0.048 0.000 0.795 202 P CB 0.731 32.365 31.700 -0.109 0.000 1.038 203 L N 0.166 121.318 121.223 -0.120 0.000 2.464 203 L HA 0.458 4.798 4.340 0.000 0.000 0.266 203 L C -0.351 176.458 176.870 -0.103 0.000 0.965 203 L CA -0.960 53.868 54.840 -0.020 0.000 0.833 203 L CB 2.015 44.147 42.059 0.121 0.000 1.296 203 L HN 0.157 nan 8.230 nan 0.000 0.405 204 K N 5.820 126.203 120.400 -0.029 0.000 2.378 204 K HA 0.412 4.732 4.320 0.000 0.000 0.288 204 K C -2.191 174.412 176.600 0.006 0.000 1.057 204 K CA -0.965 55.305 56.287 -0.028 0.000 0.971 204 K CB 0.479 32.981 32.500 0.003 0.000 0.975 204 K HN 0.357 nan 8.250 nan 0.000 0.475 205 P HA 0.000 nan 4.420 nan 0.000 0.216 205 P CA 0.000 63.139 63.100 0.065 0.000 0.800 205 P CB 0.000 31.719 31.700 0.032 0.000 0.726