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 1ld9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLGEP RYISVGYVDN KEFVRFDSDA ENPRYEPQAP DATA SEQUENCE WMEQEGPEYW ERITQIAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQWMYG DATA SEQUENCE CDVGSDGRLL RGYEQFAYDG CDYIALNEDL KTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGECVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRCWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTCR VYHEGLPE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 1 G C 0.000 174.145 174.900 -1.258 0.000 0.946 1 G CA 0.000 45.379 45.100 0.465 0.000 0.502 2 P HA 0.512 nan 4.420 nan 0.000 0.304 2 P C -1.409 175.469 177.300 -0.704 0.000 1.435 2 P CA -0.423 61.784 63.100 -1.489 0.000 1.011 2 P CB 0.956 32.537 31.700 -0.199 0.000 0.994 3 H N -0.200 118.897 119.070 0.047 0.000 3.155 3 H HA 0.216 4.778 4.556 0.010 0.000 0.328 3 H C -0.534 174.842 175.328 0.080 0.000 1.059 3 H CA -0.809 55.281 56.048 0.071 0.000 1.378 3 H CB 1.342 31.141 29.762 0.061 0.000 1.998 3 H HN 0.306 nan 8.280 nan 0.000 0.480 4 S N 2.462 118.300 115.700 0.229 0.000 2.523 4 S HA 0.393 4.870 4.470 0.011 0.000 0.275 4 S C 0.173 174.899 174.600 0.210 0.000 1.281 4 S CA -0.706 57.626 58.200 0.219 0.000 1.050 4 S CB 1.414 64.781 63.200 0.277 0.000 0.937 4 S HN 0.471 nan 8.310 nan 0.000 0.492 5 M N 3.950 123.652 119.600 0.170 0.000 2.023 5 M HA 0.536 5.023 4.480 0.011 0.000 0.325 5 M C -0.997 175.444 176.300 0.236 0.000 0.963 5 M CA -0.691 54.713 55.300 0.173 0.000 0.928 5 M CB 0.213 32.875 32.600 0.103 0.000 1.429 5 M HN 0.766 nan 8.290 nan 0.000 0.404 6 R N 3.399 124.049 120.500 0.251 0.000 2.680 6 R HA 0.430 4.777 4.340 0.011 0.000 0.269 6 R C -1.873 174.447 176.300 0.034 0.000 1.026 6 R CA -0.580 55.669 56.100 0.249 0.000 0.889 6 R CB 1.709 32.298 30.300 0.482 0.000 1.241 6 R HN 0.585 nan 8.270 nan 0.000 0.463 7 Y N 1.070 121.187 120.300 -0.306 0.000 2.326 7 Y HA 0.454 5.010 4.550 0.011 0.000 0.331 7 Y C -0.518 175.197 175.900 -0.308 0.000 0.962 7 Y CA -0.522 57.296 58.100 -0.469 0.000 1.167 7 Y CB 1.255 39.035 38.460 -1.134 0.000 1.148 7 Y HN 0.349 nan 8.280 nan 0.000 0.463 8 F N 2.664 122.511 119.950 -0.173 0.000 2.347 8 F HA 0.439 4.972 4.527 0.011 0.000 0.366 8 F C 0.033 175.816 175.800 -0.028 0.000 1.107 8 F CA -1.058 56.922 58.000 -0.034 0.000 1.058 8 F CB 1.167 40.233 39.000 0.110 0.000 1.236 8 F HN 0.384 nan 8.300 nan 0.000 0.456 9 E N 1.153 121.470 120.200 0.195 0.000 2.238 9 E HA 0.738 5.095 4.350 0.011 0.000 0.267 9 E C -0.916 175.765 176.600 0.134 0.000 0.887 9 E CA -0.676 55.785 56.400 0.101 0.000 0.769 9 E CB 2.181 32.059 29.700 0.296 0.000 1.187 9 E HN 0.429 nan 8.360 nan 0.000 0.416 10 T N 0.926 115.369 114.554 -0.186 0.000 2.956 10 T HA 0.685 5.042 4.350 0.011 0.000 0.312 10 T C -1.583 172.961 174.700 -0.261 0.000 1.151 10 T CA -0.670 61.388 62.100 -0.070 0.000 1.024 10 T CB 1.559 70.457 68.868 0.051 0.000 1.140 10 T HN 0.451 nan 8.240 nan 0.000 0.473 11 A N 1.808 124.617 122.820 -0.018 0.000 2.343 11 A HA 0.836 5.163 4.320 0.011 0.000 0.308 11 A C -0.902 176.817 177.584 0.226 0.000 1.092 11 A CA -0.774 51.352 52.037 0.148 0.000 0.751 11 A CB 1.418 20.647 19.000 0.382 0.000 1.203 11 A HN 0.836 nan 8.150 nan 0.000 0.452 12 V N 3.767 123.783 119.914 0.170 0.000 2.443 12 V HA 0.581 4.707 4.120 0.011 0.000 0.293 12 V C 0.216 176.391 176.094 0.135 0.000 1.021 12 V CA -0.015 62.378 62.300 0.155 0.000 0.848 12 V CB 1.518 33.404 31.823 0.104 0.000 0.998 12 V HN 1.397 nan 8.190 nan 0.000 0.424 13 S N 6.827 122.620 115.700 0.154 0.000 2.571 13 S HA 0.292 4.769 4.470 0.011 0.000 0.297 13 S C 0.104 174.747 174.600 0.073 0.000 1.234 13 S CA -0.177 58.099 58.200 0.126 0.000 1.120 13 S CB -0.187 63.111 63.200 0.163 0.000 0.923 13 S HN 0.846 nan 8.310 nan 0.000 0.504 14 R N 3.903 124.441 120.500 0.063 0.000 2.441 14 R HA 0.367 4.713 4.340 0.011 0.000 0.284 14 R C -1.670 174.648 176.300 0.030 0.000 1.070 14 R CA -1.714 54.408 56.100 0.038 0.000 1.047 14 R CB 0.517 30.839 30.300 0.036 0.000 1.016 14 R HN 0.457 nan 8.270 nan 0.000 0.477 15 P HA 0.123 nan 4.420 nan 0.000 0.215 15 P C 0.080 177.385 177.300 0.009 0.000 1.134 15 P CA 0.325 63.430 63.100 0.008 0.000 0.894 15 P CB 0.607 32.301 31.700 -0.009 0.000 0.805 16 G N -0.469 108.334 108.800 0.006 0.000 4.876 16 G HA2 0.514 4.481 3.960 0.011 0.000 0.304 16 G HA3 0.514 4.481 3.960 0.011 0.000 0.304 16 G C -0.009 174.894 174.900 0.005 0.000 1.396 16 G CA -0.063 45.040 45.100 0.005 0.000 0.978 16 G HN 0.072 nan 8.290 nan 0.000 0.565 17 L N -0.778 120.451 121.223 0.010 0.000 2.692 17 L HA 0.396 4.743 4.340 0.011 0.000 0.175 17 L C 1.964 178.842 176.870 0.014 0.000 1.112 17 L CA 0.672 55.518 54.840 0.009 0.000 0.908 17 L CB 0.495 42.559 42.059 0.009 0.000 1.672 17 L HN 0.349 nan 8.230 nan 0.000 0.500 18 G N -1.411 107.400 108.800 0.019 0.000 2.626 18 G HA2 0.109 4.076 3.960 0.011 0.000 0.193 18 G HA3 0.109 4.076 3.960 0.011 0.000 0.193 18 G C 0.185 175.106 174.900 0.035 0.000 1.195 18 G CA -0.070 45.044 45.100 0.024 0.000 0.864 18 G HN -0.065 nan 8.290 nan 0.000 0.790 19 E N 1.561 121.783 120.200 0.037 0.000 2.266 19 E HA 0.397 4.754 4.350 0.011 0.000 0.277 19 E C -2.476 174.165 176.600 0.067 0.000 1.018 19 E CA -2.036 54.394 56.400 0.050 0.000 0.840 19 E CB 2.074 31.800 29.700 0.043 0.000 1.082 19 E HN 0.060 nan 8.360 nan 0.000 0.395 20 P HA 0.224 nan 4.420 nan 0.000 0.278 20 P C -0.479 176.903 177.300 0.136 0.000 1.238 20 P CA -0.296 62.877 63.100 0.122 0.000 0.794 20 P CB 0.682 32.479 31.700 0.162 0.000 0.955 21 R N 2.400 122.972 120.500 0.121 0.000 2.254 21 R HA 0.347 4.694 4.340 0.011 0.000 0.318 21 R C -1.268 175.123 176.300 0.151 0.000 1.031 21 R CA -0.503 55.665 56.100 0.114 0.000 0.905 21 R CB 0.100 30.434 30.300 0.057 0.000 1.050 21 R HN 0.498 nan 8.270 nan 0.000 0.456 22 Y N 5.456 125.772 120.300 0.026 0.000 2.376 22 Y HA 0.524 5.081 4.550 0.012 0.000 0.340 22 Y C -1.501 174.450 175.900 0.085 0.000 0.965 22 Y CA -1.027 57.079 58.100 0.011 0.000 1.078 22 Y CB 1.003 39.479 38.460 0.027 0.000 1.193 22 Y HN 0.499 nan 8.280 nan 0.000 0.452 23 I N 4.292 124.564 120.570 -0.496 0.000 2.608 23 I HA 0.469 4.646 4.170 0.011 0.000 0.295 23 I C -0.702 175.147 176.117 -0.446 0.000 1.049 23 I CA -0.620 60.514 61.300 -0.277 0.000 1.063 23 I CB 2.355 40.280 38.000 -0.125 0.000 1.248 23 I HN 0.572 nan 8.210 nan 0.000 0.424 24 S N 4.567 120.189 115.700 -0.129 0.000 2.746 24 S HA 0.574 5.050 4.470 0.011 0.000 0.273 24 S C -1.338 173.352 174.600 0.150 0.000 1.172 24 S CA -0.527 57.659 58.200 -0.023 0.000 1.116 24 S CB 1.021 64.231 63.200 0.017 0.000 1.057 24 S HN 0.495 nan 8.310 nan 0.000 0.483 25 V N 5.357 125.254 119.914 -0.030 0.000 2.384 25 V HA 0.888 5.015 4.120 0.011 0.000 0.287 25 V C 0.433 176.134 176.094 -0.655 0.000 1.020 25 V CA -0.088 62.041 62.300 -0.285 0.000 0.850 25 V CB 1.028 32.647 31.823 -0.340 0.000 0.987 25 V HN 0.877 nan 8.190 nan 0.000 0.436 26 G N 5.596 113.927 108.800 -0.782 0.000 2.356 26 G HA2 0.542 4.509 3.960 0.011 0.000 0.298 26 G HA3 0.542 4.509 3.960 0.011 0.000 0.298 26 G C -1.535 172.908 174.900 -0.760 0.000 1.145 26 G CA -0.256 44.232 45.100 -1.019 0.000 0.850 26 G HN 0.712 nan 8.290 nan 0.000 0.487 27 Y N 2.039 122.289 120.300 -0.082 0.000 2.363 27 Y HA 0.277 4.835 4.550 0.012 0.000 0.325 27 Y C 0.879 177.074 175.900 0.492 0.000 0.984 27 Y CA -1.058 57.096 58.100 0.090 0.000 1.248 27 Y CB 2.182 40.617 38.460 -0.042 0.000 1.116 27 Y HN 0.452 nan 8.280 nan 0.000 0.470 28 V N -1.763 119.085 119.914 1.557 0.000 3.633 28 V HA 0.244 4.371 4.120 0.011 0.000 0.283 28 V C -0.118 176.397 176.094 0.701 0.000 1.305 28 V CA 1.121 65.045 62.300 2.707 0.000 1.153 28 V CB 0.153 35.647 31.823 6.119 0.000 0.950 28 V HN 0.636 nan 8.190 nan 0.000 0.432 29 D N -0.153 120.426 120.400 0.298 0.000 2.315 29 D HA 0.198 4.845 4.640 0.011 0.000 0.272 29 D C 1.297 177.679 176.300 0.137 0.000 1.238 29 D CA 0.426 54.564 54.000 0.230 0.000 1.160 29 D CB 0.373 41.307 40.800 0.223 0.000 1.780 29 D HN 0.415 nan 8.370 nan 0.000 0.484 30 N N -1.009 117.744 118.700 0.087 0.000 1.986 30 N HA 0.110 4.857 4.740 0.011 0.000 0.227 30 N C -0.508 174.996 175.510 -0.010 0.000 1.387 30 N CA -0.055 53.001 53.050 0.009 0.000 0.810 30 N CB 1.753 40.233 38.487 -0.011 0.000 1.140 30 N HN -0.187 nan 8.380 nan 0.000 0.504 31 K N 1.417 121.819 120.400 0.004 0.000 2.166 31 K HA 0.295 4.622 4.320 0.011 0.000 0.245 31 K C 0.187 176.615 176.600 -0.286 0.000 0.967 31 K CA -0.414 55.779 56.287 -0.158 0.000 0.863 31 K CB 1.180 33.493 32.500 -0.311 0.000 1.107 31 K HN -0.093 nan 8.250 nan 0.000 0.436 32 E N 1.004 121.001 120.200 -0.338 0.000 2.718 32 E HA 0.040 4.397 4.350 0.011 0.000 0.263 32 E C -0.143 175.898 176.600 -0.932 0.000 1.434 32 E CA 0.805 56.916 56.400 -0.482 0.000 1.106 32 E CB 0.165 29.678 29.700 -0.311 0.000 1.029 32 E HN 0.601 nan 8.360 nan 0.000 0.631 33 F N -1.779 117.967 119.950 -0.339 0.000 2.866 33 F HA 0.176 4.708 4.527 0.010 0.000 0.400 33 F C -0.084 175.569 175.800 -0.245 0.000 0.898 33 F CA -0.179 57.614 58.000 -0.346 0.000 1.010 33 F CB 0.956 39.756 39.000 -0.333 0.000 1.168 33 F HN 0.171 nan 8.300 nan 0.000 0.575 34 V N 0.280 120.151 119.914 -0.072 0.000 3.174 34 V HA 0.590 4.717 4.120 0.011 0.000 0.280 34 V C -1.733 174.361 176.094 -0.000 0.000 1.554 34 V CA -0.551 61.761 62.300 0.020 0.000 1.016 34 V CB 2.522 34.403 31.823 0.096 0.000 1.197 34 V HN 0.186 nan 8.190 nan 0.000 0.453 35 R N 3.367 123.973 120.500 0.176 0.000 2.781 35 R HA 0.851 5.198 4.340 0.011 0.000 0.269 35 R C -2.291 174.257 176.300 0.413 0.000 1.025 35 R CA -0.371 55.844 56.100 0.191 0.000 0.914 35 R CB 2.259 32.573 30.300 0.023 0.000 1.236 35 R HN 0.953 nan 8.270 nan 0.000 0.465 36 F N 0.933 120.914 119.950 0.052 0.000 2.703 36 F HA 0.492 5.026 4.527 0.012 0.000 0.308 36 F C -2.298 173.431 175.800 -0.118 0.000 1.126 36 F CA -0.718 57.217 58.000 -0.107 0.000 0.959 36 F CB 2.216 40.826 39.000 -0.650 0.000 1.297 36 F HN 0.479 nan 8.300 nan 0.000 0.441 37 D N 1.931 121.851 120.400 -0.799 0.000 2.990 37 D HA 0.224 4.870 4.640 0.011 0.000 0.227 37 D C 0.242 176.122 176.300 -0.699 0.000 1.249 37 D CA 0.241 53.944 54.000 -0.495 0.000 0.891 37 D CB 2.580 43.237 40.800 -0.240 0.000 1.647 37 D HN 0.644 nan 8.370 nan 0.000 0.530 38 S N 2.174 117.681 115.700 -0.323 0.000 2.382 38 S HA -0.188 4.288 4.470 0.011 0.000 0.228 38 S C 1.256 175.765 174.600 -0.151 0.000 1.027 38 S CA 0.991 59.086 58.200 -0.174 0.000 0.991 38 S CB 0.094 63.358 63.200 0.108 0.000 0.823 38 S HN 0.425 nan 8.310 nan 0.000 0.469 39 D N 2.536 122.866 120.400 -0.117 0.000 2.178 39 D HA 0.227 4.874 4.640 0.011 0.000 0.202 39 D C 0.947 177.183 176.300 -0.107 0.000 0.974 39 D CA 0.933 54.881 54.000 -0.086 0.000 0.841 39 D CB -0.548 40.215 40.800 -0.061 0.000 0.953 39 D HN 0.609 nan 8.370 nan 0.000 0.478 40 A N 0.692 123.419 122.820 -0.155 0.000 2.531 40 A HA -0.038 4.289 4.320 0.011 0.000 0.236 40 A C 1.275 178.787 177.584 -0.120 0.000 1.062 40 A CA 0.037 51.991 52.037 -0.139 0.000 0.760 40 A CB 0.079 18.974 19.000 -0.174 0.000 0.995 40 A HN 0.200 nan 8.150 nan 0.000 0.501 41 E N 1.122 121.270 120.200 -0.087 0.000 2.170 41 E HA -0.266 4.091 4.350 0.011 0.000 0.229 41 E C 0.497 177.056 176.600 -0.070 0.000 1.074 41 E CA 1.957 58.318 56.400 -0.066 0.000 0.930 41 E CB -0.072 29.596 29.700 -0.055 0.000 0.806 41 E HN 0.689 nan 8.360 nan 0.000 0.478 42 N N 0.563 119.216 118.700 -0.079 0.000 2.518 42 N HA 0.200 4.947 4.740 0.011 0.000 0.254 42 N C -2.812 172.627 175.510 -0.118 0.000 0.979 42 N CA -1.843 51.163 53.050 -0.073 0.000 0.930 42 N CB 1.385 39.843 38.487 -0.047 0.000 1.152 42 N HN -0.200 nan 8.380 nan 0.000 0.505 43 P HA 0.276 nan 4.420 nan 0.000 0.270 43 P C -0.448 176.766 177.300 -0.144 0.000 1.242 43 P CA 0.260 63.176 63.100 -0.308 0.000 0.768 43 P CB 0.666 32.172 31.700 -0.323 0.000 0.820 44 R N 2.080 122.490 120.500 -0.150 0.000 2.747 44 R HA 0.455 4.802 4.340 0.011 0.000 0.272 44 R C -1.184 175.269 176.300 0.255 0.000 1.032 44 R CA -0.783 55.412 56.100 0.159 0.000 0.896 44 R CB 1.062 31.422 30.300 0.100 0.000 1.253 44 R HN 0.218 nan 8.270 nan 0.000 0.461 45 Y N 0.903 121.426 120.300 0.372 0.000 2.334 45 Y HA 0.299 4.856 4.550 0.011 0.000 0.328 45 Y C -0.367 175.564 175.900 0.052 0.000 1.130 45 Y CA -0.093 58.215 58.100 0.346 0.000 1.163 45 Y CB 1.638 40.357 38.460 0.432 0.000 1.207 45 Y HN 0.384 nan 8.280 nan 0.000 0.471 46 E N 4.724 125.033 120.200 0.183 0.000 2.266 46 E HA 0.361 4.718 4.350 0.011 0.000 0.268 46 E C -2.846 173.742 176.600 -0.021 0.000 0.879 46 E CA -2.530 53.800 56.400 -0.117 0.000 0.762 46 E CB 1.455 31.090 29.700 -0.108 0.000 1.199 46 E HN 0.235 nan 8.360 nan 0.000 0.422 47 P HA 0.000 nan 4.420 nan 0.000 0.271 47 P C -0.542 176.728 177.300 -0.050 0.000 1.220 47 P CA 0.042 63.192 63.100 0.084 0.000 0.768 47 P CB 1.381 33.152 31.700 0.117 0.000 0.848 48 Q N 2.416 122.153 119.800 -0.105 0.000 2.388 48 Q HA 0.153 4.500 4.340 0.011 0.000 0.204 48 Q C 0.892 176.719 176.000 -0.288 0.000 0.946 48 Q CA 0.486 56.181 55.803 -0.181 0.000 0.880 48 Q CB -0.413 28.209 28.738 -0.193 0.000 0.997 48 Q HN 0.613 nan 8.270 nan 0.000 0.552 49 A N 4.237 126.757 122.820 -0.498 0.000 2.491 49 A HA 0.146 4.473 4.320 0.011 0.000 0.261 49 A C -1.364 175.818 177.584 -0.669 0.000 1.101 49 A CA -0.903 50.638 52.037 -0.826 0.000 0.772 49 A CB 0.062 18.035 19.000 -1.713 0.000 1.043 49 A HN 0.060 nan 8.150 nan 0.000 0.501 50 P HA -0.189 nan 4.420 nan 0.000 0.218 50 P C 1.428 178.753 177.300 0.041 0.000 1.148 50 P CA 1.609 64.649 63.100 -0.101 0.000 0.822 50 P CB -0.212 31.479 31.700 -0.016 0.000 0.784 51 W N -0.969 120.413 121.300 0.136 0.000 2.392 51 W HA -0.069 4.597 4.660 0.010 0.000 0.279 51 W C 1.580 178.209 176.519 0.182 0.000 1.225 51 W CA -0.040 57.392 57.345 0.145 0.000 1.233 51 W CB -1.626 27.921 29.460 0.145 0.000 1.122 51 W HN -0.122 nan 8.180 nan 0.000 0.561 52 M N 2.111 121.887 119.600 0.293 0.000 2.267 52 M HA -0.196 4.291 4.480 0.011 0.000 0.263 52 M C 1.973 178.540 176.300 0.445 0.000 1.063 52 M CA 1.630 57.154 55.300 0.373 0.000 1.090 52 M CB -0.577 32.076 32.600 0.088 0.000 1.392 52 M HN -0.133 nan 8.290 nan 0.000 0.422 53 E N -0.356 120.042 120.200 0.331 0.000 2.204 53 E HA -0.153 4.204 4.350 0.011 0.000 0.195 53 E C 0.899 177.693 176.600 0.324 0.000 0.990 53 E CA 0.749 57.347 56.400 0.330 0.000 0.821 53 E CB -0.466 29.348 29.700 0.190 0.000 0.750 53 E HN 0.471 nan 8.360 nan 0.000 0.477 54 Q N 1.285 121.259 119.800 0.290 0.000 2.945 54 Q HA 0.135 4.481 4.340 0.011 0.000 0.323 54 Q C -0.413 175.695 176.000 0.179 0.000 1.188 54 Q CA 0.257 56.190 55.803 0.217 0.000 0.929 54 Q CB -0.127 28.729 28.738 0.197 0.000 1.531 54 Q HN 0.042 nan 8.270 nan 0.000 0.444 55 E N -0.689 119.628 120.200 0.194 0.000 2.272 55 E HA 0.539 4.896 4.350 0.011 0.000 0.269 55 E C -0.245 176.406 176.600 0.084 0.000 0.877 55 E CA -0.632 55.785 56.400 0.029 0.000 0.755 55 E CB 1.796 31.424 29.700 -0.120 0.000 1.192 55 E HN 0.340 nan 8.360 nan 0.000 0.422 56 G N 2.468 111.274 108.800 0.008 0.000 2.636 56 G HA2 0.210 4.177 3.960 0.011 0.000 0.246 56 G HA3 0.210 4.177 3.960 0.011 0.000 0.246 56 G C -1.752 173.184 174.900 0.061 0.000 1.216 56 G CA -0.750 44.400 45.100 0.084 0.000 0.854 56 G HN 0.359 nan 8.290 nan 0.000 0.572 57 P HA 0.156 nan 4.420 nan 0.000 0.261 57 P C 0.130 177.576 177.300 0.243 0.000 1.352 57 P CA 0.282 63.647 63.100 0.441 0.000 0.891 57 P CB 0.791 32.737 31.700 0.410 0.000 1.383 58 E N -0.931 119.349 120.200 0.135 0.000 2.140 58 E HA -0.090 4.267 4.350 0.011 0.000 0.191 58 E C 1.787 178.430 176.600 0.071 0.000 0.973 58 E CA 0.715 57.183 56.400 0.113 0.000 0.829 58 E CB -1.179 28.582 29.700 0.101 0.000 0.781 58 E HN 0.184 nan 8.360 nan 0.000 0.466 59 Y N -0.143 120.071 120.300 -0.143 0.000 2.207 59 Y HA -0.251 4.306 4.550 0.011 0.000 0.287 59 Y C 1.401 177.110 175.900 -0.317 0.000 1.156 59 Y CA 1.555 59.478 58.100 -0.294 0.000 1.182 59 Y CB -0.270 37.894 38.460 -0.493 0.000 0.979 59 Y HN 0.073 nan 8.280 nan 0.000 0.521 60 W N 0.282 121.676 121.300 0.156 0.000 2.354 60 W HA -0.157 4.509 4.660 0.011 0.000 0.315 60 W C 2.371 178.920 176.519 0.050 0.000 1.206 60 W CA 1.177 58.583 57.345 0.103 0.000 1.290 60 W CB -0.360 29.200 29.460 0.165 0.000 1.152 60 W HN -0.024 nan 8.180 nan 0.000 0.489 61 E N 0.204 120.550 120.200 0.244 0.000 2.028 61 E HA -0.107 4.250 4.350 0.011 0.000 0.190 61 E C 1.946 178.589 176.600 0.070 0.000 0.984 61 E CA 1.174 57.672 56.400 0.162 0.000 0.800 61 E CB -0.362 29.419 29.700 0.135 0.000 0.758 61 E HN 0.084 nan 8.360 nan 0.000 0.448 62 R N 0.258 120.765 120.500 0.012 0.000 2.159 62 R HA -0.211 4.136 4.340 0.011 0.000 0.249 62 R C 2.434 178.675 176.300 -0.098 0.000 1.136 62 R CA 1.929 58.004 56.100 -0.043 0.000 0.951 62 R CB -0.728 29.534 30.300 -0.062 0.000 0.876 62 R HN 0.216 nan 8.270 nan 0.000 0.440 63 I N 0.059 120.509 120.570 -0.200 0.000 2.193 63 I HA -0.217 3.960 4.170 0.011 0.000 0.240 63 I C 1.582 177.788 176.117 0.147 0.000 1.084 63 I CA 1.470 62.660 61.300 -0.182 0.000 1.365 63 I CB -0.090 37.556 38.000 -0.590 0.000 1.064 63 I HN 0.242 nan 8.210 nan 0.000 0.410 64 T N 0.361 115.086 114.554 0.286 0.000 2.897 64 T HA -0.220 4.137 4.350 0.011 0.000 0.271 64 T C 1.785 176.565 174.700 0.134 0.000 1.084 64 T CA 0.907 63.188 62.100 0.301 0.000 1.123 64 T CB -0.208 68.856 68.868 0.327 0.000 0.865 64 T HN 0.349 nan 8.240 nan 0.000 0.496 65 Q N 0.480 120.335 119.800 0.093 0.000 2.123 65 Q HA 0.122 4.469 4.340 0.011 0.000 0.199 65 Q C 2.282 178.290 176.000 0.012 0.000 0.966 65 Q CA 0.843 56.676 55.803 0.049 0.000 0.845 65 Q CB -0.367 28.393 28.738 0.037 0.000 0.907 65 Q HN 0.535 nan 8.270 nan 0.000 0.439 66 I N 0.528 121.100 120.570 0.003 0.000 2.700 66 I HA -0.217 3.960 4.170 0.011 0.000 0.261 66 I C 1.771 177.867 176.117 -0.035 0.000 1.219 66 I CA 0.927 62.214 61.300 -0.021 0.000 1.463 66 I CB 0.022 37.985 38.000 -0.060 0.000 1.092 66 I HN 0.099 nan 8.210 nan 0.000 0.452 67 A N -0.008 122.755 122.820 -0.096 0.000 1.887 67 A HA -0.048 4.279 4.320 0.011 0.000 0.212 67 A C 2.280 179.711 177.584 -0.255 0.000 1.198 67 A CA 0.624 52.437 52.037 -0.373 0.000 0.628 67 A CB -0.307 18.057 19.000 -1.060 0.000 0.847 67 A HN 0.193 nan 8.150 nan 0.000 0.449 68 K N -0.253 120.109 120.400 -0.064 0.000 2.032 68 K HA -0.149 4.178 4.320 0.011 0.000 0.209 68 K C 2.078 178.660 176.600 -0.029 0.000 1.048 68 K CA 1.514 57.811 56.287 0.017 0.000 0.927 68 K CB -0.650 31.883 32.500 0.056 0.000 0.712 68 K HN 0.460 nan 8.250 nan 0.000 0.441 69 G N 1.076 109.860 108.800 -0.026 0.000 2.408 69 G HA2 -0.290 3.677 3.960 0.011 0.000 0.217 69 G HA3 -0.290 3.677 3.960 0.011 0.000 0.217 69 G C 1.566 176.458 174.900 -0.012 0.000 1.150 69 G CA 0.753 45.847 45.100 -0.011 0.000 0.776 69 G HN 0.287 nan 8.290 nan 0.000 0.542 70 Q N 0.658 120.431 119.800 -0.045 0.000 2.046 70 Q HA -0.079 4.268 4.340 0.011 0.000 0.200 70 Q C 2.303 178.322 176.000 0.032 0.000 0.975 70 Q CA 1.951 57.769 55.803 0.025 0.000 0.836 70 Q CB -0.505 28.309 28.738 0.127 0.000 0.896 70 Q HN 0.598 nan 8.270 nan 0.000 0.428 71 E N -0.431 119.525 120.200 -0.407 0.000 2.095 71 E HA -0.338 4.019 4.350 0.011 0.000 0.212 71 E C 1.784 178.378 176.600 -0.009 0.000 1.044 71 E CA 1.769 57.804 56.400 -0.607 0.000 0.857 71 E CB -0.153 29.283 29.700 -0.441 0.000 0.764 71 E HN 0.428 nan 8.360 nan 0.000 0.462 72 Q N -0.540 119.277 119.800 0.029 0.000 2.443 72 Q HA -0.176 4.171 4.340 0.011 0.000 0.213 72 Q C 1.648 177.768 176.000 0.200 0.000 0.982 72 Q CA 1.281 57.144 55.803 0.099 0.000 0.894 72 Q CB -0.333 28.440 28.738 0.059 0.000 0.947 72 Q HN 0.627 nan 8.270 nan 0.000 0.480 73 W N -0.289 121.024 121.300 0.021 0.000 2.539 73 W HA -0.078 4.588 4.660 0.011 0.000 0.299 73 W C 1.300 177.777 176.519 -0.069 0.000 1.165 73 W CA 0.138 57.453 57.345 -0.050 0.000 1.400 73 W CB -1.195 28.206 29.460 -0.100 0.000 1.123 73 W HN -0.005 nan 8.180 nan 0.000 0.533 74 F N 1.980 122.249 119.950 0.531 0.000 2.135 74 F HA -0.274 4.259 4.527 0.010 0.000 0.300 74 F C 2.894 178.727 175.800 0.055 0.000 1.074 74 F CA 2.939 61.130 58.000 0.319 0.000 1.262 74 F CB -0.697 38.573 39.000 0.450 0.000 1.013 74 F HN -0.119 nan 8.300 nan 0.000 0.489 75 R N -0.009 120.610 120.500 0.199 0.000 2.066 75 R HA -0.110 4.237 4.340 0.011 0.000 0.232 75 R C 2.127 178.400 176.300 -0.045 0.000 1.131 75 R CA 1.643 57.796 56.100 0.088 0.000 0.955 75 R CB -0.625 29.727 30.300 0.087 0.000 0.851 75 R HN 0.188 nan 8.270 nan 0.000 0.432 76 V N 1.207 121.054 119.914 -0.111 0.000 2.759 76 V HA -0.170 3.957 4.120 0.011 0.000 0.256 76 V C 1.125 177.004 176.094 -0.359 0.000 1.080 76 V CA 1.684 63.863 62.300 -0.201 0.000 1.101 76 V CB -0.587 31.125 31.823 -0.185 0.000 0.698 76 V HN 0.413 nan 8.190 nan 0.000 0.477 77 N N -0.500 117.907 118.700 -0.489 0.000 2.392 77 N HA 0.054 4.800 4.740 0.011 0.000 0.177 77 N C 1.414 176.614 175.510 -0.517 0.000 1.066 77 N CA 0.037 52.696 53.050 -0.652 0.000 0.895 77 N CB 0.124 38.015 38.487 -0.994 0.000 0.988 77 N HN 0.225 nan 8.380 nan 0.000 0.457 78 L N 1.696 122.734 121.223 -0.307 0.000 2.068 78 L HA 0.013 4.360 4.340 0.011 0.000 0.204 78 L C 2.336 179.027 176.870 -0.299 0.000 1.076 78 L CA 1.462 56.174 54.840 -0.213 0.000 0.753 78 L CB -0.551 41.519 42.059 0.019 0.000 0.910 78 L HN 0.195 nan 8.230 nan 0.000 0.439 79 R N -2.183 118.171 120.500 -0.244 0.000 2.092 79 R HA -0.109 4.237 4.340 0.011 0.000 0.231 79 R C 2.039 178.124 176.300 -0.358 0.000 1.119 79 R CA 1.664 57.621 56.100 -0.237 0.000 0.970 79 R CB -1.455 28.755 30.300 -0.149 0.000 0.864 79 R HN 0.190 nan 8.270 nan 0.000 0.440 80 T N 1.170 115.455 114.554 -0.448 0.000 2.881 80 T HA 0.046 4.403 4.350 0.011 0.000 0.270 80 T C 1.730 175.799 174.700 -1.052 0.000 1.068 80 T CA 0.754 62.501 62.100 -0.588 0.000 1.131 80 T CB -0.063 68.495 68.868 -0.516 0.000 0.871 80 T HN 0.202 nan 8.240 nan 0.000 0.479 81 L N 0.010 120.646 121.223 -0.979 0.000 2.341 81 L HA 0.205 4.552 4.340 0.011 0.000 0.214 81 L C 2.199 178.599 176.870 -0.783 0.000 1.115 81 L CA 0.346 54.482 54.840 -1.174 0.000 0.820 81 L CB -0.141 41.160 42.059 -1.264 0.000 0.944 81 L HN 0.276 nan 8.230 nan 0.000 0.452 82 L N -0.720 120.174 121.223 -0.548 0.000 2.127 82 L HA -0.164 4.183 4.340 0.011 0.000 0.211 82 L C 2.480 179.228 176.870 -0.203 0.000 1.089 82 L CA 1.446 56.112 54.840 -0.290 0.000 0.757 82 L CB -0.820 41.118 42.059 -0.202 0.000 0.899 82 L HN 0.308 nan 8.230 nan 0.000 0.434 83 G N -1.079 107.545 108.800 -0.293 0.000 2.404 83 G HA2 -0.246 3.721 3.960 0.011 0.000 0.214 83 G HA3 -0.246 3.721 3.960 0.011 0.000 0.214 83 G C 1.234 176.112 174.900 -0.036 0.000 1.189 83 G CA 0.521 45.534 45.100 -0.146 0.000 0.789 83 G HN 0.203 nan 8.290 nan 0.000 0.533 84 Y N 0.207 120.364 120.300 -0.238 0.000 2.097 84 Y HA -0.049 4.507 4.550 0.011 0.000 0.282 84 Y C 2.391 178.178 175.900 -0.188 0.000 1.152 84 Y CA 0.017 57.938 58.100 -0.299 0.000 1.136 84 Y CB -1.361 36.770 38.460 -0.548 0.000 0.975 84 Y HN 0.229 nan 8.280 nan 0.000 0.498 85 Y N 0.400 120.746 120.300 0.078 0.000 2.553 85 Y HA 0.058 4.614 4.550 0.011 0.000 0.303 85 Y C 0.243 176.164 175.900 0.035 0.000 1.194 85 Y CA -0.741 57.399 58.100 0.067 0.000 1.305 85 Y CB -1.762 36.761 38.460 0.105 0.000 1.045 85 Y HN 0.250 nan 8.280 nan 0.000 0.514 86 N N 1.535 120.310 118.700 0.126 0.000 2.650 86 N HA -0.245 4.502 4.740 0.011 0.000 0.272 86 N C -0.595 174.968 175.510 0.089 0.000 1.058 86 N CA 0.320 53.419 53.050 0.082 0.000 0.765 86 N CB -0.646 37.888 38.487 0.078 0.000 0.902 86 N HN 0.489 nan 8.380 nan 0.000 0.551 87 Q N -0.280 119.564 119.800 0.073 0.000 2.445 87 Q HA 0.619 4.966 4.340 0.011 0.000 0.281 87 Q C 0.198 176.253 176.000 0.091 0.000 1.101 87 Q CA -0.836 55.033 55.803 0.111 0.000 0.833 87 Q CB 1.704 30.530 28.738 0.147 0.000 1.416 87 Q HN 0.318 nan 8.270 nan 0.000 0.451 88 S N -0.483 115.291 115.700 0.122 0.000 2.546 88 S HA 0.574 5.051 4.470 0.011 0.000 0.265 88 S C 0.142 174.811 174.600 0.114 0.000 1.190 88 S CA 0.449 58.703 58.200 0.090 0.000 1.014 88 S CB 0.731 63.974 63.200 0.072 0.000 1.087 88 S HN 0.682 nan 8.310 nan 0.000 0.525 89 A N -1.074 121.795 122.820 0.083 0.000 2.600 89 A HA 0.499 4.825 4.320 0.011 0.000 0.252 89 A C 1.380 179.001 177.584 0.061 0.000 1.200 89 A CA 0.435 52.521 52.037 0.082 0.000 0.981 89 A CB -0.318 18.709 19.000 0.045 0.000 1.207 89 A HN 0.956 nan 8.150 nan 0.000 0.577 90 G N -0.010 108.816 108.800 0.044 0.000 3.141 90 G HA2 0.435 4.402 3.960 0.011 0.000 0.218 90 G HA3 0.435 4.402 3.960 0.011 0.000 0.218 90 G C 0.591 175.489 174.900 -0.002 0.000 1.170 90 G CA 0.650 45.761 45.100 0.020 0.000 0.769 90 G HN 0.702 nan 8.290 nan 0.000 0.546 91 G N -1.148 107.645 108.800 -0.012 0.000 2.511 91 G HA2 0.475 4.442 3.960 0.011 0.000 0.318 91 G HA3 0.475 4.442 3.960 0.011 0.000 0.318 91 G C -0.681 174.074 174.900 -0.241 0.000 1.210 91 G CA -0.391 44.639 45.100 -0.118 0.000 0.969 91 G HN 0.068 nan 8.290 nan 0.000 0.484 92 T N -0.798 113.562 114.554 -0.323 0.000 2.910 92 T HA 0.553 4.910 4.350 0.011 0.000 0.293 92 T C -0.618 173.761 174.700 -0.536 0.000 1.015 92 T CA 0.003 61.933 62.100 -0.284 0.000 1.094 92 T CB 0.161 68.945 68.868 -0.140 0.000 0.968 92 T HN 0.530 nan 8.240 nan 0.000 0.521 93 H N 0.448 119.567 119.070 0.083 0.000 3.046 93 H HA 0.477 5.040 4.556 0.011 0.000 0.361 93 H C -0.942 174.467 175.328 0.135 0.000 1.235 93 H CA -0.951 55.167 56.048 0.116 0.000 1.146 93 H CB 2.237 32.149 29.762 0.249 0.000 1.859 93 H HN 0.546 nan 8.280 nan 0.000 0.548 94 T N 2.715 117.412 114.554 0.239 0.000 2.965 94 T HA 0.262 4.619 4.350 0.011 0.000 0.306 94 T C -1.352 173.515 174.700 0.279 0.000 0.991 94 T CA -0.618 61.610 62.100 0.213 0.000 1.001 94 T CB 0.987 69.922 68.868 0.111 0.000 0.984 94 T HN 0.206 nan 8.240 nan 0.000 0.446 95 L N 4.059 125.527 121.223 0.408 0.000 2.296 95 L HA 0.640 4.986 4.340 0.011 0.000 0.286 95 L C -0.639 176.546 176.870 0.525 0.000 1.023 95 L CA -0.152 54.981 54.840 0.488 0.000 0.812 95 L CB 1.234 43.591 42.059 0.496 0.000 1.223 95 L HN 0.596 nan 8.230 nan 0.000 0.421 96 Q N 3.992 124.075 119.800 0.471 0.000 2.348 96 Q HA 0.626 4.973 4.340 0.011 0.000 0.271 96 Q C -1.713 174.640 176.000 0.590 0.000 1.067 96 Q CA -0.263 55.816 55.803 0.461 0.000 0.839 96 Q CB 2.429 31.344 28.738 0.295 0.000 1.354 96 Q HN 0.636 nan 8.270 nan 0.000 0.447 97 W N 2.949 124.431 121.300 0.303 0.000 3.129 97 W HA 0.671 5.337 4.660 0.011 0.000 0.333 97 W C -2.020 174.496 176.519 -0.004 0.000 1.141 97 W CA -0.995 56.449 57.345 0.165 0.000 1.224 97 W CB 1.515 31.195 29.460 0.366 0.000 1.393 97 W HN 0.616 nan 8.180 nan 0.000 0.499 98 M N 6.793 126.391 119.600 -0.003 0.000 2.326 98 M HA 0.370 4.857 4.480 0.011 0.000 0.292 98 M C -1.582 174.571 176.300 -0.245 0.000 1.081 98 M CA -0.819 54.272 55.300 -0.350 0.000 0.919 98 M CB 2.408 34.761 32.600 -0.411 0.000 1.634 98 M HN 0.411 nan 8.290 nan 0.000 0.451 99 Y N 0.978 121.099 120.300 -0.297 0.000 2.656 99 Y HA 0.954 5.510 4.550 0.010 0.000 0.334 99 Y C -0.763 175.183 175.900 0.077 0.000 1.179 99 Y CA -0.910 57.141 58.100 -0.083 0.000 1.050 99 Y CB 1.170 39.527 38.460 -0.171 0.000 1.308 99 Y HN 0.791 nan 8.280 nan 0.000 0.456 100 G N -0.713 108.357 108.800 0.451 0.000 2.322 100 G HA2 0.450 4.417 3.960 0.011 0.000 0.295 100 G HA3 0.450 4.417 3.960 0.011 0.000 0.295 100 G C -2.201 172.743 174.900 0.073 0.000 1.369 100 G CA -0.698 44.580 45.100 0.297 0.000 0.821 100 G HN 1.033 nan 8.290 nan 0.000 0.536 101 C N 0.362 119.646 119.300 -0.026 0.000 2.319 101 C HA 0.605 5.072 4.460 0.011 0.000 0.323 101 C C -0.331 174.547 174.990 -0.185 0.000 1.277 101 C CA -0.933 58.005 59.018 -0.133 0.000 1.517 101 C CB 0.646 28.313 27.740 -0.122 0.000 2.206 101 C HN 0.658 nan 8.230 nan 0.000 0.486 102 D N 2.160 122.383 120.400 -0.295 0.000 2.416 102 D HA 0.148 4.795 4.640 0.011 0.000 0.240 102 D C 1.243 177.485 176.300 -0.095 0.000 1.250 102 D CA 0.444 54.291 54.000 -0.254 0.000 0.967 102 D CB 0.735 41.323 40.800 -0.353 0.000 1.059 102 D HN 0.430 nan 8.370 nan 0.000 0.512 103 V N 4.238 124.134 119.914 -0.030 0.000 2.355 103 V HA -0.328 3.799 4.120 0.011 0.000 0.240 103 V C 1.074 177.150 176.094 -0.031 0.000 1.018 103 V CA 2.563 64.869 62.300 0.010 0.000 1.109 103 V CB -1.019 30.914 31.823 0.184 0.000 0.832 103 V HN 0.979 nan 8.190 nan 0.000 0.495 104 G N -2.969 105.894 108.800 0.105 0.000 2.587 104 G HA2 -0.004 3.962 3.960 0.011 0.000 0.686 104 G HA3 -0.004 3.962 3.960 0.011 0.000 0.686 104 G C 0.029 174.733 174.900 -0.327 0.000 1.236 104 G CA 0.356 45.460 45.100 0.007 0.000 0.820 104 G HN 1.232 nan 8.290 nan 0.000 0.645 105 S N 0.224 115.952 115.700 0.048 0.000 2.335 105 S HA -0.027 4.450 4.470 0.011 0.000 0.217 105 S C 1.948 176.452 174.600 -0.160 0.000 1.032 105 S CA 2.199 60.453 58.200 0.090 0.000 0.985 105 S CB -0.231 63.075 63.200 0.178 0.000 0.896 105 S HN 1.013 nan 8.310 nan 0.000 0.445 106 D N -0.128 120.221 120.400 -0.085 0.000 2.277 106 D HA 0.254 4.901 4.640 0.011 0.000 0.209 106 D C 1.337 177.591 176.300 -0.076 0.000 0.970 106 D CA 1.105 55.062 54.000 -0.071 0.000 0.874 106 D CB -0.339 40.437 40.800 -0.040 0.000 0.982 106 D HN 0.516 nan 8.370 nan 0.000 0.504 107 G N -0.949 107.822 108.800 -0.048 0.000 3.845 107 G HA2 -0.031 3.936 3.960 0.011 0.000 0.198 107 G HA3 -0.031 3.936 3.960 0.011 0.000 0.198 107 G C 0.299 175.247 174.900 0.079 0.000 0.890 107 G CA -0.635 44.496 45.100 0.052 0.000 0.885 107 G HN 0.167 nan 8.290 nan 0.000 0.407 108 R N 0.400 120.903 120.500 0.005 0.000 2.528 108 R HA 0.646 4.993 4.340 0.011 0.000 0.271 108 R C 0.252 176.536 176.300 -0.027 0.000 1.056 108 R CA -0.471 55.627 56.100 -0.005 0.000 1.117 108 R CB 0.970 31.263 30.300 -0.011 0.000 1.085 108 R HN 0.351 nan 8.270 nan 0.000 0.530 109 L N 0.096 121.296 121.223 -0.039 0.000 2.416 109 L HA 0.454 4.800 4.340 0.011 0.000 0.262 109 L C 0.052 176.900 176.870 -0.037 0.000 1.093 109 L CA -0.122 54.685 54.840 -0.054 0.000 0.801 109 L CB 0.640 42.649 42.059 -0.083 0.000 1.191 109 L HN 0.627 nan 8.230 nan 0.000 0.459 110 L N -1.944 119.254 121.223 -0.041 0.000 2.815 110 L HA 0.559 4.906 4.340 0.011 0.000 0.241 110 L C 0.624 177.477 176.870 -0.028 0.000 1.047 110 L CA -0.247 54.581 54.840 -0.020 0.000 0.939 110 L CB 0.011 42.071 42.059 0.002 0.000 1.490 110 L HN 0.581 nan 8.230 nan 0.000 0.510 111 R N 0.906 121.353 120.500 -0.088 0.000 2.575 111 R HA 0.700 5.047 4.340 0.011 0.000 0.293 111 R C -0.558 175.599 176.300 -0.238 0.000 0.983 111 R CA -0.291 55.739 56.100 -0.115 0.000 0.887 111 R CB 2.013 32.262 30.300 -0.086 0.000 1.184 111 R HN 0.111 nan 8.270 nan 0.000 0.445 112 G N 2.854 111.620 108.800 -0.055 0.000 2.335 112 G HA2 0.455 4.422 3.960 0.011 0.000 0.316 112 G HA3 0.455 4.422 3.960 0.011 0.000 0.316 112 G C -1.370 173.703 174.900 0.289 0.000 1.129 112 G CA -0.079 45.024 45.100 0.005 0.000 0.899 112 G HN 0.295 nan 8.290 nan 0.000 0.448 113 Y N 0.525 120.862 120.300 0.062 0.000 2.393 113 Y HA 0.655 5.207 4.550 0.004 0.000 0.341 113 Y C 0.070 176.041 175.900 0.118 0.000 0.988 113 Y CA -2.072 56.073 58.100 0.074 0.000 1.078 113 Y CB 2.691 41.187 38.460 0.059 0.000 1.203 113 Y HN 0.553 nan 8.280 nan 0.000 0.453 114 E N 2.065 122.426 120.200 0.268 0.000 2.683 114 E HA 0.261 4.618 4.350 0.011 0.000 0.389 114 E C -1.833 174.936 176.600 0.282 0.000 1.040 114 E CA -0.325 56.236 56.400 0.269 0.000 0.739 114 E CB 0.457 30.271 29.700 0.189 0.000 1.597 114 E HN 0.695 nan 8.360 nan 0.000 0.381 115 Q N 2.124 122.042 119.800 0.196 0.000 2.372 115 Q HA 0.692 5.039 4.340 0.011 0.000 0.273 115 Q C -0.789 175.314 176.000 0.172 0.000 1.078 115 Q CA -0.885 55.054 55.803 0.227 0.000 0.806 115 Q CB 2.209 31.035 28.738 0.146 0.000 1.332 115 Q HN 0.221 nan 8.270 nan 0.000 0.435 116 F N 0.462 120.646 119.950 0.389 0.000 2.538 116 F HA 0.860 5.395 4.527 0.013 0.000 0.325 116 F C -0.238 175.741 175.800 0.298 0.000 1.066 116 F CA -0.941 57.257 58.000 0.330 0.000 0.946 116 F CB 2.125 41.225 39.000 0.167 0.000 1.199 116 F HN 0.624 nan 8.300 nan 0.000 0.473 117 A N 1.854 124.959 122.820 0.476 0.000 2.427 117 A HA 0.637 4.963 4.320 0.011 0.000 0.298 117 A C -2.398 175.410 177.584 0.374 0.000 1.036 117 A CA -0.564 51.694 52.037 0.369 0.000 0.701 117 A CB 0.969 20.122 19.000 0.256 0.000 1.250 117 A HN 0.687 nan 8.150 nan 0.000 0.412 118 Y N 1.855 122.309 120.300 0.257 0.000 2.364 118 Y HA 0.510 5.066 4.550 0.011 0.000 0.340 118 Y C -0.092 175.891 175.900 0.139 0.000 0.975 118 Y CA -0.730 57.483 58.100 0.189 0.000 1.089 118 Y CB 1.283 39.858 38.460 0.192 0.000 1.192 118 Y HN 0.859 nan 8.280 nan 0.000 0.454 119 D N 4.892 124.861 120.400 -0.718 0.000 2.904 119 D HA -0.168 4.479 4.640 0.011 0.000 0.231 119 D C 1.203 177.358 176.300 -0.241 0.000 1.185 119 D CA 2.075 55.735 54.000 -0.566 0.000 0.783 119 D CB -0.896 39.356 40.800 -0.913 0.000 0.961 119 D HN 1.249 nan 8.370 nan 0.000 0.409 120 G N -0.795 107.953 108.800 -0.087 0.000 2.674 120 G HA2 -0.439 3.528 3.960 0.011 0.000 0.236 120 G HA3 -0.439 3.528 3.960 0.011 0.000 0.236 120 G C 0.857 175.762 174.900 0.008 0.000 1.178 120 G CA 0.813 45.899 45.100 -0.024 0.000 0.721 120 G HN 0.787 nan 8.290 nan 0.000 0.515 121 C N 1.770 121.068 119.300 -0.004 0.000 2.351 121 C HA 0.647 5.114 4.460 0.011 0.000 0.359 121 C C 0.319 175.376 174.990 0.112 0.000 1.193 121 C CA -1.322 57.719 59.018 0.038 0.000 2.270 121 C CB 1.196 28.943 27.740 0.011 0.000 2.369 121 C HN 0.529 nan 8.230 nan 0.000 0.553 122 D N 0.135 120.612 120.400 0.128 0.000 2.488 122 D HA 0.020 4.667 4.640 0.011 0.000 0.238 122 D C 0.005 176.461 176.300 0.260 0.000 1.138 122 D CA 0.507 54.622 54.000 0.192 0.000 0.873 122 D CB 0.521 41.409 40.800 0.146 0.000 1.183 122 D HN 0.742 nan 8.370 nan 0.000 0.458 123 Y N 2.466 122.887 120.300 0.201 0.000 2.331 123 Y HA 0.244 4.801 4.550 0.011 0.000 0.282 123 Y C 0.250 176.217 175.900 0.111 0.000 1.140 123 Y CA 0.117 58.328 58.100 0.185 0.000 1.198 123 Y CB 0.426 39.011 38.460 0.207 0.000 1.159 123 Y HN 0.341 nan 8.280 nan 0.000 0.512 124 I N 1.359 122.207 120.570 0.463 0.000 2.466 124 I HA 0.694 4.871 4.170 0.011 0.000 0.289 124 I C -1.311 175.092 176.117 0.478 0.000 1.026 124 I CA -0.766 60.702 61.300 0.280 0.000 1.078 124 I CB 1.542 39.579 38.000 0.063 0.000 1.249 124 I HN 0.283 nan 8.210 nan 0.000 0.429 125 A N 6.659 129.779 122.820 0.501 0.000 2.449 125 A HA 0.727 5.054 4.320 0.011 0.000 0.302 125 A C -1.921 176.130 177.584 0.779 0.000 1.048 125 A CA -0.574 51.833 52.037 0.616 0.000 0.708 125 A CB 1.331 20.543 19.000 0.352 0.000 1.274 125 A HN 0.611 nan 8.150 nan 0.000 0.410 126 L N 2.142 123.679 121.223 0.524 0.000 2.290 126 L HA 0.340 4.686 4.340 0.011 0.000 0.284 126 L C 0.209 177.030 176.870 -0.083 0.000 1.078 126 L CA 0.011 54.704 54.840 -0.246 0.000 0.815 126 L CB -0.015 41.677 42.059 -0.611 0.000 1.162 126 L HN 0.815 nan 8.230 nan 0.000 0.435 127 N N 3.022 121.637 118.700 -0.142 0.000 2.445 127 N HA 0.092 4.839 4.740 0.011 0.000 0.264 127 N C 0.514 176.004 175.510 -0.034 0.000 1.227 127 N CA -0.340 52.685 53.050 -0.041 0.000 0.963 127 N CB 0.823 39.294 38.487 -0.027 0.000 1.188 127 N HN 0.678 nan 8.380 nan 0.000 0.491 128 E N 0.467 120.677 120.200 0.017 0.000 2.385 128 E HA -0.105 4.252 4.350 0.011 0.000 0.194 128 E C -0.701 175.918 176.600 0.032 0.000 1.013 128 E CA 0.482 56.914 56.400 0.053 0.000 0.866 128 E CB 0.108 29.845 29.700 0.062 0.000 0.832 128 E HN 0.658 nan 8.360 nan 0.000 0.500 129 D N 0.254 120.657 120.400 0.004 0.000 2.557 129 D HA 0.085 4.732 4.640 0.011 0.000 0.236 129 D C 1.128 177.408 176.300 -0.032 0.000 1.154 129 D CA -0.228 53.767 54.000 -0.008 0.000 0.985 129 D CB 0.505 41.302 40.800 -0.005 0.000 1.010 129 D HN 0.062 nan 8.370 nan 0.000 0.516 130 L N 0.841 122.043 121.223 -0.034 0.000 2.353 130 L HA -0.160 4.187 4.340 0.011 0.000 0.220 130 L C 1.991 178.773 176.870 -0.147 0.000 1.133 130 L CA 0.864 55.662 54.840 -0.070 0.000 0.798 130 L CB -0.451 41.589 42.059 -0.032 0.000 0.922 130 L HN 0.375 nan 8.230 nan 0.000 0.445 131 K N 0.030 120.376 120.400 -0.091 0.000 2.152 131 K HA -0.109 4.218 4.320 0.011 0.000 0.206 131 K C 0.989 177.481 176.600 -0.180 0.000 1.048 131 K CA 1.400 57.630 56.287 -0.094 0.000 0.933 131 K CB -0.237 32.250 32.500 -0.022 0.000 0.721 131 K HN 0.470 nan 8.250 nan 0.000 0.447 132 T N -2.503 111.924 114.554 -0.212 0.000 2.908 132 T HA 0.469 4.826 4.350 0.011 0.000 0.290 132 T C -0.926 173.625 174.700 -0.249 0.000 1.034 132 T CA -1.052 60.958 62.100 -0.151 0.000 1.010 132 T CB 1.205 70.067 68.868 -0.009 0.000 1.068 132 T HN 0.148 nan 8.240 nan 0.000 0.481 133 W N 0.715 122.094 121.300 0.131 0.000 2.655 133 W HA 0.619 5.288 4.660 0.015 0.000 0.358 133 W C -0.188 176.384 176.519 0.089 0.000 1.100 133 W CA -0.769 56.657 57.345 0.135 0.000 1.195 133 W CB 1.895 31.454 29.460 0.165 0.000 1.403 133 W HN 0.894 nan 8.180 nan 0.000 0.589 134 T N -0.302 114.500 114.554 0.414 0.000 2.949 134 T HA 0.740 5.097 4.350 0.011 0.000 0.300 134 T C -0.663 174.138 174.700 0.168 0.000 0.988 134 T CA -0.799 61.435 62.100 0.223 0.000 0.993 134 T CB 1.007 69.973 68.868 0.162 0.000 0.984 134 T HN 0.602 nan 8.240 nan 0.000 0.442 135 A N 2.073 124.929 122.820 0.060 0.000 2.306 135 A HA 0.922 5.249 4.320 0.011 0.000 0.330 135 A C 1.286 178.841 177.584 -0.049 0.000 1.146 135 A CA -0.436 51.565 52.037 -0.061 0.000 0.827 135 A CB 0.772 19.672 19.000 -0.166 0.000 1.178 135 A HN 1.209 nan 8.150 nan 0.000 0.490 136 A N 0.726 123.494 122.820 -0.085 0.000 1.943 136 A HA 0.387 4.714 4.320 0.011 0.000 0.213 136 A C 0.528 178.088 177.584 -0.041 0.000 1.181 136 A CA 1.591 53.607 52.037 -0.034 0.000 0.653 136 A CB -0.330 18.671 19.000 0.002 0.000 0.833 136 A HN 0.990 nan 8.150 nan 0.000 0.451 137 D N -4.756 115.595 120.400 -0.082 0.000 2.643 137 D HA 0.391 5.038 4.640 0.011 0.000 0.283 137 D C 0.529 176.763 176.300 -0.110 0.000 1.242 137 D CA -0.786 53.185 54.000 -0.049 0.000 0.863 137 D CB 0.266 41.087 40.800 0.034 0.000 1.382 137 D HN -0.203 nan 8.370 nan 0.000 0.444 138 M N 0.294 119.844 119.600 -0.083 0.000 2.116 138 M HA -0.185 4.302 4.480 0.011 0.000 0.255 138 M C 1.994 178.156 176.300 -0.230 0.000 1.075 138 M CA 2.384 57.606 55.300 -0.129 0.000 1.087 138 M CB -1.749 30.799 32.600 -0.085 0.000 1.340 138 M HN 0.745 nan 8.290 nan 0.000 0.402 139 A N -0.798 121.876 122.820 -0.243 0.000 1.898 139 A HA 0.205 4.532 4.320 0.011 0.000 0.214 139 A C 2.374 179.634 177.584 -0.540 0.000 1.183 139 A CA 1.591 53.360 52.037 -0.446 0.000 0.622 139 A CB -0.875 17.822 19.000 -0.506 0.000 0.824 139 A HN 0.471 nan 8.150 nan 0.000 0.444 140 A N -0.687 121.792 122.820 -0.569 0.000 1.972 140 A HA -0.170 4.156 4.320 0.011 0.000 0.219 140 A C 2.059 179.213 177.584 -0.717 0.000 1.169 140 A CA 2.005 53.328 52.037 -1.190 0.000 0.635 140 A CB -0.396 17.890 19.000 -1.190 0.000 0.810 140 A HN 0.506 nan 8.150 nan 0.000 0.446 141 Q N 0.460 119.989 119.800 -0.451 0.000 2.488 141 Q HA -0.020 4.327 4.340 0.011 0.000 0.211 141 Q C 1.356 177.160 176.000 -0.328 0.000 0.967 141 Q CA 1.472 57.086 55.803 -0.315 0.000 0.926 141 Q CB -0.794 27.820 28.738 -0.206 0.000 0.992 141 Q HN 0.806 nan 8.270 nan 0.000 0.506 142 I N -4.010 116.298 120.570 -0.437 0.000 2.584 142 I HA 0.071 4.248 4.170 0.011 0.000 0.255 142 I C 1.810 177.688 176.117 -0.398 0.000 1.145 142 I CA 1.008 62.045 61.300 -0.439 0.000 1.462 142 I CB -0.846 36.817 38.000 -0.561 0.000 1.102 142 I HN -0.167 nan 8.210 nan 0.000 0.433 143 T N 0.731 115.024 114.554 -0.434 0.000 2.881 143 T HA -0.089 4.268 4.350 0.011 0.000 0.270 143 T C 1.987 176.330 174.700 -0.594 0.000 1.068 143 T CA 1.125 62.914 62.100 -0.518 0.000 1.131 143 T CB -0.272 68.326 68.868 -0.449 0.000 0.871 143 T HN 0.273 nan 8.240 nan 0.000 0.479 144 R N 0.953 121.191 120.500 -0.437 0.000 2.078 144 R HA 0.082 4.429 4.340 0.011 0.000 0.224 144 R C 2.507 178.728 176.300 -0.132 0.000 1.149 144 R CA 1.283 57.195 56.100 -0.314 0.000 0.916 144 R CB -0.490 29.675 30.300 -0.225 0.000 0.821 144 R HN 0.048 nan 8.270 nan 0.000 0.434 145 R N 1.703 122.142 120.500 -0.101 0.000 2.200 145 R HA -0.151 4.196 4.340 0.011 0.000 0.234 145 R C 2.004 178.306 176.300 0.003 0.000 1.127 145 R CA 1.896 57.979 56.100 -0.029 0.000 0.989 145 R CB -0.234 30.038 30.300 -0.047 0.000 0.869 145 R HN 0.391 nan 8.270 nan 0.000 0.459 146 K N -1.912 118.476 120.400 -0.019 0.000 2.017 146 K HA -0.092 4.235 4.320 0.011 0.000 0.207 146 K C 1.677 178.380 176.600 0.173 0.000 1.035 146 K CA 0.896 57.209 56.287 0.044 0.000 0.947 146 K CB -0.907 31.597 32.500 0.007 0.000 0.749 146 K HN -0.050 nan 8.250 nan 0.000 0.443 147 W N 2.271 123.509 121.300 -0.102 0.000 2.257 147 W HA -0.255 4.411 4.660 0.010 0.000 0.325 147 W C 2.139 178.685 176.519 0.044 0.000 1.296 147 W CA 2.095 59.398 57.345 -0.070 0.000 1.297 147 W CB -1.060 28.250 29.460 -0.249 0.000 1.131 147 W HN 0.441 nan 8.180 nan 0.000 0.492 148 E N -0.266 120.125 120.200 0.318 0.000 2.020 148 E HA -0.370 3.987 4.350 0.011 0.000 0.229 148 E C 2.217 178.944 176.600 0.212 0.000 1.022 148 E CA 3.109 59.681 56.400 0.286 0.000 0.903 148 E CB -0.838 28.972 29.700 0.182 0.000 0.812 148 E HN 0.462 nan 8.360 nan 0.000 0.529 149 Q N 0.090 119.973 119.800 0.139 0.000 1.991 149 Q HA -0.292 4.055 4.340 0.011 0.000 0.213 149 Q C 2.265 178.318 176.000 0.088 0.000 1.022 149 Q CA 2.287 58.148 55.803 0.096 0.000 0.877 149 Q CB -0.941 27.834 28.738 0.062 0.000 0.970 149 Q HN 0.384 nan 8.270 nan 0.000 0.414 150 A N 0.816 123.682 122.820 0.077 0.000 2.093 150 A HA 0.074 4.401 4.320 0.011 0.000 0.222 150 A C 1.606 179.207 177.584 0.028 0.000 1.162 150 A CA 1.463 53.520 52.037 0.033 0.000 0.655 150 A CB -1.140 17.859 19.000 -0.002 0.000 0.805 150 A HN 1.118 nan 8.150 nan 0.000 0.461 151 G N -2.972 105.884 108.800 0.093 0.000 2.683 151 G HA2 0.211 4.178 3.960 0.011 0.000 0.234 151 G HA3 0.211 4.178 3.960 0.011 0.000 0.234 151 G C 0.551 175.506 174.900 0.093 0.000 1.135 151 G CA 0.653 45.812 45.100 0.098 0.000 0.975 151 G HN 1.333 nan 8.290 nan 0.000 0.511 152 A N -0.146 122.802 122.820 0.212 0.000 1.942 152 A HA 0.701 5.028 4.320 0.011 0.000 0.209 152 A C 2.687 180.655 177.584 0.641 0.000 1.214 152 A CA 1.876 54.074 52.037 0.267 0.000 0.686 152 A CB -0.574 18.437 19.000 0.019 0.000 0.871 152 A HN 1.909 nan 8.150 nan 0.000 0.460 153 A N 0.275 123.457 122.820 0.603 0.000 1.883 153 A HA -0.207 4.120 4.320 0.011 0.000 0.217 153 A C 1.854 179.599 177.584 0.269 0.000 1.186 153 A CA 2.190 54.442 52.037 0.357 0.000 0.624 153 A CB -0.586 18.484 19.000 0.116 0.000 0.822 153 A HN 0.482 nan 8.150 nan 0.000 0.444 154 E N -1.396 118.934 120.200 0.216 0.000 2.049 154 E HA -0.233 4.124 4.350 0.011 0.000 0.198 154 E C 1.820 178.514 176.600 0.157 0.000 1.007 154 E CA 1.833 58.323 56.400 0.149 0.000 0.809 154 E CB -0.479 29.293 29.700 0.120 0.000 0.749 154 E HN 0.770 nan 8.360 nan 0.000 0.450 155 Y N -0.661 119.640 120.300 0.001 0.000 2.274 155 Y HA -0.261 4.296 4.550 0.012 0.000 0.290 155 Y C 1.520 177.348 175.900 -0.120 0.000 1.145 155 Y CA 1.499 59.523 58.100 -0.128 0.000 1.203 155 Y CB -0.208 38.068 38.460 -0.306 0.000 0.984 155 Y HN 0.126 nan 8.280 nan 0.000 0.533 156 Y N -0.546 119.807 120.300 0.088 0.000 2.206 156 Y HA -0.048 4.509 4.550 0.012 0.000 0.292 156 Y C 2.763 178.676 175.900 0.022 0.000 1.123 156 Y CA 1.329 59.447 58.100 0.031 0.000 1.142 156 Y CB -0.637 37.927 38.460 0.174 0.000 1.006 156 Y HN -0.132 nan 8.280 nan 0.000 0.518 157 R N 0.554 121.151 120.500 0.162 0.000 2.133 157 R HA -0.301 4.046 4.340 0.011 0.000 0.245 157 R C 2.341 178.651 176.300 0.017 0.000 1.137 157 R CA 1.656 57.794 56.100 0.065 0.000 0.947 157 R CB -0.819 29.515 30.300 0.058 0.000 0.865 157 R HN 0.419 nan 8.270 nan 0.000 0.437 158 A N 0.025 122.854 122.820 0.016 0.000 1.884 158 A HA -0.264 4.063 4.320 0.011 0.000 0.219 158 A C 2.062 179.624 177.584 -0.037 0.000 1.197 158 A CA 1.837 53.866 52.037 -0.013 0.000 0.637 158 A CB -1.034 17.952 19.000 -0.024 0.000 0.827 158 A HN 0.604 nan 8.150 nan 0.000 0.450 159 Y N -0.140 120.061 120.300 -0.165 0.000 2.439 159 Y HA 0.090 4.648 4.550 0.012 0.000 0.292 159 Y C 1.768 177.612 175.900 -0.094 0.000 1.130 159 Y CA 1.206 59.201 58.100 -0.175 0.000 1.254 159 Y CB -0.114 38.151 38.460 -0.326 0.000 1.000 159 Y HN 0.201 nan 8.280 nan 0.000 0.554 160 L N -0.369 120.707 121.223 -0.245 0.000 2.270 160 L HA -0.039 4.308 4.340 0.011 0.000 0.210 160 L C 1.761 178.484 176.870 -0.245 0.000 1.104 160 L CA 0.875 55.538 54.840 -0.294 0.000 0.804 160 L CB -0.181 41.830 42.059 -0.080 0.000 0.937 160 L HN 0.159 nan 8.230 nan 0.000 0.450 161 E N -0.396 119.700 120.200 -0.172 0.000 2.435 161 E HA -0.004 4.352 4.350 0.011 0.000 0.195 161 E C 1.668 178.177 176.600 -0.151 0.000 1.029 161 E CA 0.542 56.862 56.400 -0.133 0.000 0.865 161 E CB 0.230 29.884 29.700 -0.077 0.000 0.833 161 E HN 0.506 nan 8.360 nan 0.000 0.510 162 G N 0.938 109.612 108.800 -0.210 0.000 2.495 162 G HA2 -0.077 3.890 3.960 0.011 0.000 0.219 162 G HA3 -0.077 3.890 3.960 0.011 0.000 0.219 162 G C 1.169 176.030 174.900 -0.065 0.000 1.875 162 G CA -0.267 44.764 45.100 -0.115 0.000 0.757 162 G HN -0.019 nan 8.290 nan 0.000 0.682 163 E N 0.156 120.351 120.200 -0.008 0.000 2.209 163 E HA -0.178 4.178 4.350 0.011 0.000 0.196 163 E C 2.649 179.423 176.600 0.290 0.000 0.993 163 E CA 1.495 58.039 56.400 0.240 0.000 0.819 163 E CB -0.194 29.723 29.700 0.361 0.000 0.745 163 E HN 0.542 nan 8.360 nan 0.000 0.477 164 C N -1.374 117.840 119.300 -0.143 0.000 2.508 164 C HA -0.004 4.463 4.460 0.011 0.000 0.280 164 C C 2.601 177.582 174.990 -0.015 0.000 1.262 164 C CA 0.160 59.053 59.018 -0.208 0.000 1.706 164 C CB -1.131 26.230 27.740 -0.631 0.000 2.078 164 C HN 0.091 nan 8.230 nan 0.000 0.480 165 V N 2.089 121.934 119.914 -0.115 0.000 2.453 165 V HA -0.170 3.957 4.120 0.011 0.000 0.247 165 V C 2.887 178.866 176.094 -0.191 0.000 1.048 165 V CA 2.187 64.361 62.300 -0.210 0.000 1.049 165 V CB -1.062 30.622 31.823 -0.232 0.000 0.672 165 V HN 0.692 nan 8.190 nan 0.000 0.457 166 E N -0.315 119.855 120.200 -0.050 0.000 2.065 166 E HA -0.314 4.043 4.350 0.011 0.000 0.201 166 E C 2.062 178.556 176.600 -0.177 0.000 1.016 166 E CA 2.486 58.820 56.400 -0.109 0.000 0.818 166 E CB -0.314 29.221 29.700 -0.275 0.000 0.749 166 E HN 0.722 nan 8.360 nan 0.000 0.453 167 W N 0.439 121.667 121.300 -0.119 0.000 2.381 167 W HA -0.130 4.536 4.660 0.010 0.000 0.301 167 W C 2.434 178.813 176.519 -0.233 0.000 1.205 167 W CA 0.330 57.551 57.345 -0.206 0.000 1.285 167 W CB -0.472 28.994 29.460 0.010 0.000 1.133 167 W HN 0.230 nan 8.180 nan 0.000 0.521 168 L N 0.140 121.472 121.223 0.181 0.000 2.013 168 L HA -0.270 4.076 4.340 0.011 0.000 0.212 168 L C 2.314 179.191 176.870 0.011 0.000 1.073 168 L CA 2.102 57.017 54.840 0.124 0.000 0.753 168 L CB -1.487 40.522 42.059 -0.082 0.000 0.890 168 L HN 0.084 nan 8.230 nan 0.000 0.432 169 H N -0.694 118.345 119.070 -0.052 0.000 2.422 169 H HA -0.148 4.414 4.556 0.011 0.000 0.298 169 H C 2.394 177.605 175.328 -0.196 0.000 1.098 169 H CA 1.556 57.529 56.048 -0.125 0.000 1.315 169 H CB -0.082 29.587 29.762 -0.155 0.000 1.382 169 H HN 0.315 nan 8.280 nan 0.000 0.523 170 R N 0.310 120.705 120.500 -0.174 0.000 2.078 170 R HA -0.135 4.212 4.340 0.011 0.000 0.224 170 R C 2.114 178.215 176.300 -0.333 0.000 1.149 170 R CA 1.491 57.375 56.100 -0.360 0.000 0.916 170 R CB -0.748 29.181 30.300 -0.617 0.000 0.821 170 R HN 0.178 nan 8.270 nan 0.000 0.434 171 Y N 0.907 121.108 120.300 -0.165 0.000 2.193 171 Y HA -0.239 4.317 4.550 0.011 0.000 0.285 171 Y C 2.216 177.871 175.900 -0.409 0.000 1.166 171 Y CA 1.261 59.141 58.100 -0.367 0.000 1.181 171 Y CB -0.733 37.515 38.460 -0.353 0.000 0.976 171 Y HN 0.107 nan 8.280 nan 0.000 0.520 172 L N 0.608 121.801 121.223 -0.050 0.000 2.013 172 L HA -0.281 4.066 4.340 0.011 0.000 0.212 172 L C 2.446 179.250 176.870 -0.111 0.000 1.073 172 L CA 2.275 57.100 54.840 -0.024 0.000 0.753 172 L CB -0.487 41.601 42.059 0.048 0.000 0.890 172 L HN 0.405 nan 8.230 nan 0.000 0.432 173 K N -1.688 118.623 120.400 -0.149 0.000 2.305 173 K HA -0.083 4.243 4.320 0.011 0.000 0.199 173 K C 1.221 177.675 176.600 -0.242 0.000 1.047 173 K CA 0.777 56.965 56.287 -0.164 0.000 0.976 173 K CB -0.109 32.306 32.500 -0.142 0.000 0.765 173 K HN 0.065 nan 8.250 nan 0.000 0.474 174 N N 0.678 119.162 118.700 -0.361 0.000 2.320 174 N HA 0.120 4.867 4.740 0.011 0.000 0.237 174 N C 0.361 175.341 175.510 -0.882 0.000 1.129 174 N CA -0.013 52.792 53.050 -0.409 0.000 0.854 174 N CB 0.946 39.263 38.487 -0.283 0.000 1.083 174 N HN 0.433 nan 8.380 nan 0.000 0.504 175 G N -0.922 107.451 108.800 -0.711 0.000 2.759 175 G HA2 -0.017 3.950 3.960 0.011 0.000 0.208 175 G HA3 -0.017 3.950 3.960 0.011 0.000 0.208 175 G C 1.247 175.891 174.900 -0.426 0.000 1.076 175 G CA -0.188 44.260 45.100 -1.087 0.000 0.789 175 G HN 0.255 nan 8.290 nan 0.000 0.546 176 N N 0.979 119.566 118.700 -0.187 0.000 2.409 176 N HA -0.003 4.744 4.740 0.011 0.000 0.179 176 N C 2.464 177.983 175.510 0.016 0.000 1.032 176 N CA 0.741 53.753 53.050 -0.062 0.000 0.898 176 N CB 0.215 38.679 38.487 -0.038 0.000 0.971 176 N HN 0.265 nan 8.380 nan 0.000 0.441 177 A N 0.377 123.204 122.820 0.012 0.000 1.933 177 A HA -0.110 4.217 4.320 0.011 0.000 0.218 177 A C 2.264 179.895 177.584 0.080 0.000 1.175 177 A CA 1.700 53.761 52.037 0.040 0.000 0.628 177 A CB -0.682 18.343 19.000 0.041 0.000 0.814 177 A HN 0.240 nan 8.150 nan 0.000 0.444 178 T N 0.242 114.886 114.554 0.150 0.000 2.814 178 T HA 0.040 4.397 4.350 0.011 0.000 0.254 178 T C 1.782 176.620 174.700 0.231 0.000 1.037 178 T CA 1.110 63.353 62.100 0.238 0.000 1.143 178 T CB -0.396 68.739 68.868 0.444 0.000 0.866 178 T HN 0.320 nan 8.240 nan 0.000 0.431 179 L N 0.664 122.035 121.223 0.246 0.000 2.263 179 L HA -0.077 4.269 4.340 0.011 0.000 0.216 179 L C 2.113 179.061 176.870 0.129 0.000 1.111 179 L CA 0.515 55.483 54.840 0.213 0.000 0.773 179 L CB -0.529 41.673 42.059 0.240 0.000 0.906 179 L HN 0.206 nan 8.230 nan 0.000 0.439 180 L N -0.703 120.569 121.223 0.082 0.000 2.376 180 L HA -0.023 4.324 4.340 0.011 0.000 0.219 180 L C 1.865 178.725 176.870 -0.017 0.000 1.133 180 L CA 1.021 55.882 54.840 0.034 0.000 0.816 180 L CB -0.621 41.446 42.059 0.012 0.000 0.933 180 L HN 0.140 nan 8.230 nan 0.000 0.449 181 R N -0.391 120.077 120.500 -0.054 0.000 3.255 181 R HA 0.326 4.673 4.340 0.011 0.000 0.268 181 R C 0.284 176.368 176.300 -0.359 0.000 1.121 181 R CA 1.050 56.986 56.100 -0.273 0.000 1.133 181 R CB -0.185 29.821 30.300 -0.491 0.000 1.038 181 R HN 0.291 nan 8.270 nan 0.000 0.523 182 T N -2.695 111.425 114.554 -0.723 0.000 2.726 182 T HA 0.197 4.554 4.350 0.011 0.000 0.314 182 T C -2.050 172.460 174.700 -0.317 0.000 1.836 182 T CA -1.188 60.593 62.100 -0.531 0.000 0.999 182 T CB 1.345 70.164 68.868 -0.082 0.000 1.800 182 T HN 0.404 nan 8.240 nan 0.000 0.507 183 D N 1.489 122.131 120.400 0.403 0.000 2.757 183 D HA 0.562 5.209 4.640 0.011 0.000 0.249 183 D C -0.224 176.370 176.300 0.490 0.000 1.168 183 D CA -0.371 53.963 54.000 0.558 0.000 0.870 183 D CB 1.890 43.234 40.800 0.908 0.000 1.411 183 D HN 0.816 nan 8.370 nan 0.000 0.525 184 S N 1.377 117.258 115.700 0.301 0.000 2.528 184 S HA 0.432 4.909 4.470 0.011 0.000 0.277 184 S C -2.479 172.228 174.600 0.179 0.000 1.297 184 S CA -1.213 57.124 58.200 0.230 0.000 1.052 184 S CB 0.872 64.151 63.200 0.131 0.000 0.917 184 S HN 0.116 nan 8.310 nan 0.000 0.492 185 P HA 0.180 nan 4.420 nan 0.000 0.265 185 P C -0.706 176.638 177.300 0.072 0.000 1.193 185 P CA -0.005 63.131 63.100 0.059 0.000 0.765 185 P CB 0.311 31.947 31.700 -0.106 0.000 0.823 186 K N 2.748 123.199 120.400 0.085 0.000 2.347 186 K HA 0.601 4.928 4.320 0.011 0.000 0.262 186 K C -0.064 176.541 176.600 0.008 0.000 1.052 186 K CA -0.233 56.083 56.287 0.049 0.000 0.946 186 K CB 0.594 33.122 32.500 0.048 0.000 1.220 186 K HN 0.373 nan 8.250 nan 0.000 0.450 187 A N 2.394 125.227 122.820 0.021 0.000 2.298 187 A HA 0.906 5.233 4.320 0.011 0.000 0.302 187 A C -0.562 177.077 177.584 0.093 0.000 1.177 187 A CA 0.062 52.114 52.037 0.025 0.000 0.912 187 A CB 0.384 19.426 19.000 0.071 0.000 1.331 187 A HN 0.947 nan 8.150 nan 0.000 0.504 188 H N -4.397 114.768 119.070 0.157 0.000 2.845 188 H HA 0.413 4.976 4.556 0.012 0.000 0.251 188 H C -1.366 174.102 175.328 0.232 0.000 1.415 188 H CA -0.581 55.553 56.048 0.144 0.000 1.102 188 H CB -0.597 29.211 29.762 0.077 0.000 1.746 188 H HN 1.465 nan 8.280 nan 0.000 0.447 189 V N -1.817 118.309 119.914 0.354 0.000 3.130 189 V HA 0.971 5.098 4.120 0.011 0.000 0.310 189 V C -0.471 175.640 176.094 0.029 0.000 1.158 189 V CA -0.384 62.087 62.300 0.284 0.000 1.029 189 V CB 1.599 33.549 31.823 0.211 0.000 1.057 189 V HN 1.615 nan 8.190 nan 0.000 0.436 190 T N -0.504 114.092 114.554 0.069 0.000 2.971 190 T HA 0.576 4.933 4.350 0.011 0.000 0.304 190 T C -0.862 173.636 174.700 -0.336 0.000 1.038 190 T CA -0.505 61.520 62.100 -0.126 0.000 1.007 190 T CB 1.360 70.136 68.868 -0.154 0.000 1.055 190 T HN 1.343 nan 8.240 nan 0.000 0.451 191 H N 1.896 120.726 119.070 -0.400 0.000 2.487 191 H HA 0.614 5.176 4.556 0.011 0.000 0.333 191 H C -0.922 174.158 175.328 -0.413 0.000 1.114 191 H CA -0.547 55.304 56.048 -0.329 0.000 1.310 191 H CB 0.694 30.371 29.762 -0.142 0.000 1.462 191 H HN 0.720 nan 8.280 nan 0.000 0.516 192 H N 1.780 120.741 119.070 -0.181 0.000 2.894 192 H HA 0.251 4.814 4.556 0.011 0.000 0.368 192 H C -2.487 172.761 175.328 -0.134 0.000 1.181 192 H CA -2.269 53.647 56.048 -0.221 0.000 1.146 192 H CB 2.018 31.695 29.762 -0.142 0.000 1.839 192 H HN 0.516 nan 8.280 nan 0.000 0.557 193 P HA 0.098 nan 4.420 nan 0.000 0.263 193 P C 0.017 177.324 177.300 0.011 0.000 1.345 193 P CA 0.364 63.466 63.100 0.003 0.000 1.119 193 P CB 0.274 31.964 31.700 -0.017 0.000 1.363 194 R N 1.866 122.378 120.500 0.020 0.000 2.707 194 R HA 0.454 4.801 4.340 0.011 0.000 0.272 194 R C 0.177 176.484 176.300 0.010 0.000 1.011 194 R CA -0.171 55.937 56.100 0.013 0.000 0.893 194 R CB 2.159 32.474 30.300 0.026 0.000 1.233 194 R HN 0.583 nan 8.270 nan 0.000 0.464 195 S N 1.084 116.786 115.700 0.004 0.000 3.426 195 S HA -0.287 4.190 4.470 0.011 0.000 0.630 195 S C 1.007 175.610 174.600 0.005 0.000 2.670 195 S CA 1.839 60.041 58.200 0.003 0.000 3.374 195 S CB -0.856 62.347 63.200 0.004 0.000 0.296 195 S HN 0.886 nan 8.310 nan 0.000 1.445 196 K N 1.420 121.824 120.400 0.006 0.000 2.166 196 K HA 0.346 4.673 4.320 0.011 0.000 0.201 196 K C 1.086 177.690 176.600 0.007 0.000 1.052 196 K CA 1.000 57.290 56.287 0.005 0.000 0.969 196 K CB -0.735 31.768 32.500 0.005 0.000 0.761 196 K HN 2.329 nan 8.250 nan 0.000 0.459 197 G N 1.687 110.493 108.800 0.010 0.000 2.830 197 G HA2 -0.145 3.822 3.960 0.011 0.000 0.298 197 G HA3 -0.145 3.822 3.960 0.011 0.000 0.298 197 G C -1.120 173.789 174.900 0.015 0.000 1.031 197 G CA -0.047 45.061 45.100 0.014 0.000 1.179 197 G HN 0.383 nan 8.290 nan 0.000 0.527 198 E N 0.133 120.343 120.200 0.017 0.000 2.593 198 E HA 0.281 4.638 4.350 0.011 0.000 0.362 198 E C 0.313 176.925 176.600 0.020 0.000 0.962 198 E CA -0.882 55.529 56.400 0.018 0.000 0.760 198 E CB 1.779 31.485 29.700 0.009 0.000 1.521 198 E HN 0.740 nan 8.360 nan 0.000 0.384 199 V N 0.765 120.698 119.914 0.031 0.000 2.740 199 V HA 0.225 4.352 4.120 0.011 0.000 0.303 199 V C 0.585 176.695 176.094 0.025 0.000 1.054 199 V CA -0.128 62.194 62.300 0.037 0.000 1.106 199 V CB 1.010 32.867 31.823 0.056 0.000 0.957 199 V HN 0.512 nan 8.190 nan 0.000 0.486 200 T N 6.498 121.078 114.554 0.043 0.000 2.799 200 T HA 0.630 4.987 4.350 0.011 0.000 0.286 200 T C -0.284 174.438 174.700 0.037 0.000 0.973 200 T CA -0.347 61.778 62.100 0.041 0.000 1.035 200 T CB 0.612 69.518 68.868 0.064 0.000 0.932 200 T HN 0.781 nan 8.240 nan 0.000 0.469 201 L N 2.909 124.122 121.223 -0.016 0.000 2.381 201 L HA 0.858 5.205 4.340 0.011 0.000 0.274 201 L C -0.561 176.324 176.870 0.025 0.000 0.988 201 L CA -1.267 53.551 54.840 -0.037 0.000 0.824 201 L CB 1.693 43.754 42.059 0.003 0.000 1.263 201 L HN 0.600 nan 8.230 nan 0.000 0.410 202 R N 2.288 122.834 120.500 0.076 0.000 2.621 202 R HA 0.586 4.933 4.340 0.011 0.000 0.292 202 R C -1.345 175.165 176.300 0.351 0.000 0.969 202 R CA -0.607 55.575 56.100 0.137 0.000 0.887 202 R CB 1.601 31.766 30.300 -0.224 0.000 1.180 202 R HN 0.658 nan 8.270 nan 0.000 0.450 203 C N 4.357 123.835 119.300 0.297 0.000 2.322 203 C HA 0.420 4.887 4.460 0.011 0.000 0.343 203 C C -0.877 174.295 174.990 0.304 0.000 1.190 203 C CA -0.468 58.761 59.018 0.352 0.000 1.704 203 C CB -1.153 26.734 27.740 0.245 0.000 2.293 203 C HN 0.791 nan 8.230 nan 0.000 0.523 204 W N 4.096 125.540 121.300 0.241 0.000 2.478 204 W HA 0.534 5.202 4.660 0.013 0.000 0.318 204 W C 0.821 177.341 176.519 0.002 0.000 1.062 204 W CA -0.645 56.792 57.345 0.153 0.000 1.210 204 W CB 0.970 30.466 29.460 0.059 0.000 1.325 204 W HN 0.790 nan 8.180 nan 0.000 0.496 205 A N 2.505 125.497 122.820 0.288 0.000 1.898 205 A HA -0.018 4.309 4.320 0.011 0.000 0.216 205 A C 0.637 178.316 177.584 0.159 0.000 1.181 205 A CA 1.063 53.230 52.037 0.217 0.000 0.620 205 A CB -0.360 18.845 19.000 0.342 0.000 0.819 205 A HN 0.511 nan 8.150 nan 0.000 0.442 206 L N -0.152 121.137 121.223 0.110 0.000 2.313 206 L HA 0.587 4.934 4.340 0.011 0.000 0.273 206 L C 0.080 176.988 176.870 0.063 0.000 1.028 206 L CA 0.972 55.889 54.840 0.128 0.000 0.871 206 L CB 0.813 42.961 42.059 0.149 0.000 1.242 206 L HN 0.666 nan 8.230 nan 0.000 0.434 207 G N 3.777 112.607 108.800 0.049 0.000 3.434 207 G HA2 0.014 3.981 3.960 0.011 0.000 0.686 207 G HA3 0.014 3.981 3.960 0.011 0.000 0.686 207 G C -1.127 173.811 174.900 0.063 0.000 1.099 207 G CA -0.317 44.760 45.100 -0.039 0.000 0.931 207 G HN 0.802 nan 8.290 nan 0.000 0.520 208 F N 2.300 122.250 119.950 0.000 0.000 2.556 208 F HA 0.824 5.357 4.527 0.010 0.000 0.314 208 F C -0.080 175.794 175.800 0.124 0.000 1.106 208 F CA -2.533 55.471 58.000 0.006 0.000 0.911 208 F CB 0.796 39.623 39.000 -0.288 0.000 1.190 208 F HN 0.556 nan 8.300 nan 0.000 0.448 209 Y N 2.544 123.075 120.300 0.385 0.000 2.554 209 Y HA 0.241 4.797 4.550 0.010 0.000 0.353 209 Y C -1.986 174.401 175.900 0.811 0.000 1.269 209 Y CA -0.676 57.687 58.100 0.438 0.000 1.494 209 Y CB 0.179 38.849 38.460 0.349 0.000 1.365 209 Y HN 0.421 nan 8.280 nan 0.000 0.664 210 P HA 0.186 nan 4.420 nan 0.000 0.290 210 P C -0.577 176.934 177.300 0.351 0.000 1.275 210 P CA -0.155 63.185 63.100 0.400 0.000 0.841 210 P CB 1.505 33.402 31.700 0.329 0.000 1.042 211 A N 1.739 124.488 122.820 -0.119 0.000 1.997 211 A HA -0.196 4.131 4.320 0.011 0.000 0.221 211 A C 0.868 178.565 177.584 0.189 0.000 1.172 211 A CA 1.591 53.377 52.037 -0.417 0.000 0.645 211 A CB -1.312 17.265 19.000 -0.706 0.000 0.813 211 A HN 0.493 nan 8.150 nan 0.000 0.454 212 D N -0.548 120.005 120.400 0.255 0.000 2.338 212 D HA 0.512 5.159 4.640 0.011 0.000 0.255 212 D C -0.599 175.904 176.300 0.339 0.000 1.237 212 D CA 0.463 54.615 54.000 0.254 0.000 0.883 212 D CB 0.271 41.131 40.800 0.101 0.000 1.087 212 D HN 0.368 nan 8.370 nan 0.000 0.485 213 I N 1.449 122.138 120.570 0.199 0.000 2.908 213 I HA 0.403 4.580 4.170 0.011 0.000 0.300 213 I C -1.371 174.750 176.117 0.007 0.000 1.385 213 I CA -0.210 61.079 61.300 -0.019 0.000 1.004 213 I CB 2.356 40.041 38.000 -0.525 0.000 1.309 213 I HN 0.117 nan 8.210 nan 0.000 0.449 214 T N 6.456 120.996 114.554 -0.024 0.000 2.933 214 T HA 0.685 5.041 4.350 0.011 0.000 0.305 214 T C -1.605 173.062 174.700 -0.055 0.000 1.092 214 T CA -0.585 61.474 62.100 -0.068 0.000 1.008 214 T CB 1.527 70.322 68.868 -0.121 0.000 1.102 214 T HN 0.591 nan 8.240 nan 0.000 0.469 215 L N 0.623 121.767 121.223 -0.133 0.000 2.438 215 L HA 0.905 5.252 4.340 0.011 0.000 0.270 215 L C -0.904 175.700 176.870 -0.443 0.000 0.972 215 L CA -0.707 54.038 54.840 -0.158 0.000 0.831 215 L CB 2.183 44.180 42.059 -0.103 0.000 1.273 215 L HN 0.474 nan 8.230 nan 0.000 0.405 216 T N 1.822 116.123 114.554 -0.421 0.000 2.907 216 T HA 0.642 4.999 4.350 0.011 0.000 0.292 216 T C -0.946 173.419 174.700 -0.559 0.000 1.043 216 T CA -0.396 61.257 62.100 -0.745 0.000 1.003 216 T CB 1.414 70.052 68.868 -0.383 0.000 1.084 216 T HN 0.661 nan 8.240 nan 0.000 0.483 217 W N 1.191 122.518 121.300 0.044 0.000 2.578 217 W HA 0.626 5.294 4.660 0.013 0.000 0.346 217 W C -0.427 176.141 176.519 0.082 0.000 1.075 217 W CA -1.041 56.330 57.345 0.043 0.000 1.233 217 W CB 0.700 30.131 29.460 -0.048 0.000 1.358 217 W HN 0.402 nan 8.180 nan 0.000 0.574 218 Q N 1.767 121.836 119.800 0.449 0.000 2.316 218 Q HA 0.269 4.616 4.340 0.011 0.000 0.264 218 Q C 1.053 177.341 176.000 0.480 0.000 0.987 218 Q CA -0.662 55.358 55.803 0.361 0.000 0.852 218 Q CB 3.030 31.910 28.738 0.238 0.000 1.287 218 Q HN 0.408 nan 8.270 nan 0.000 0.448 219 L N 1.377 122.840 121.223 0.400 0.000 1.921 219 L HA -0.226 4.121 4.340 0.011 0.000 0.219 219 L C 1.059 177.947 176.870 0.030 0.000 1.081 219 L CA 1.424 56.442 54.840 0.297 0.000 0.771 219 L CB -0.208 41.936 42.059 0.141 0.000 0.888 219 L HN 0.727 nan 8.230 nan 0.000 0.433 220 N N -2.439 116.287 118.700 0.044 0.000 2.113 220 N HA 0.049 4.796 4.740 0.011 0.000 0.236 220 N C 1.404 176.959 175.510 0.075 0.000 1.263 220 N CA 0.857 53.941 53.050 0.057 0.000 0.831 220 N CB 0.754 39.242 38.487 0.002 0.000 1.259 220 N HN 0.272 nan 8.380 nan 0.000 0.469 221 G N 0.564 109.406 108.800 0.070 0.000 2.556 221 G HA2 0.083 4.050 3.960 0.011 0.000 0.209 221 G HA3 0.083 4.050 3.960 0.011 0.000 0.209 221 G C 0.376 175.328 174.900 0.086 0.000 1.159 221 G CA 0.401 45.539 45.100 0.063 0.000 0.828 221 G HN 0.088 nan 8.290 nan 0.000 0.553 222 E N 0.327 120.596 120.200 0.114 0.000 2.263 222 E HA 0.441 4.798 4.350 0.011 0.000 0.264 222 E C -0.827 175.884 176.600 0.186 0.000 0.923 222 E CA -0.571 55.906 56.400 0.128 0.000 0.802 222 E CB 1.623 31.385 29.700 0.103 0.000 1.228 222 E HN 0.097 nan 8.360 nan 0.000 0.417 223 E N 2.387 122.687 120.200 0.167 0.000 2.105 223 E HA 0.100 4.457 4.350 0.011 0.000 0.285 223 E C 0.400 177.157 176.600 0.262 0.000 1.055 223 E CA -0.063 56.462 56.400 0.208 0.000 0.843 223 E CB 0.641 30.407 29.700 0.110 0.000 1.067 223 E HN 0.494 nan 8.360 nan 0.000 0.398 224 L N 1.784 123.267 121.223 0.434 0.000 2.642 224 L HA -0.073 4.274 4.340 0.011 0.000 0.236 224 L C 1.097 178.138 176.870 0.285 0.000 1.169 224 L CA 0.735 55.767 54.840 0.320 0.000 0.851 224 L CB -0.594 41.561 42.059 0.160 0.000 0.968 224 L HN 0.302 nan 8.230 nan 0.000 0.453 225 T N -0.704 114.042 114.554 0.320 0.000 3.330 225 T HA 0.062 4.419 4.350 0.011 0.000 0.249 225 T C 1.056 175.875 174.700 0.199 0.000 0.980 225 T CA 0.127 62.444 62.100 0.362 0.000 0.920 225 T CB -0.159 68.842 68.868 0.222 0.000 1.065 225 T HN 0.359 nan 8.240 nan 0.000 0.588 226 Q N 1.132 121.025 119.800 0.155 0.000 2.222 226 Q HA 0.245 4.592 4.340 0.011 0.000 0.206 226 Q C -0.140 175.903 176.000 0.072 0.000 0.877 226 Q CA 0.051 55.913 55.803 0.098 0.000 0.958 226 Q CB 0.554 29.333 28.738 0.069 0.000 1.075 226 Q HN 0.341 nan 8.270 nan 0.000 0.483 227 D N -1.163 119.289 120.400 0.086 0.000 2.596 227 D HA 0.293 4.940 4.640 0.011 0.000 0.234 227 D C 0.351 176.636 176.300 -0.025 0.000 1.181 227 D CA -0.488 53.488 54.000 -0.038 0.000 0.856 227 D CB 1.658 42.368 40.800 -0.149 0.000 1.498 227 D HN -0.128 nan 8.370 nan 0.000 0.446 228 M N -0.121 119.445 119.600 -0.057 0.000 2.886 228 M HA 0.143 4.630 4.480 0.011 0.000 0.199 228 M C 0.484 176.874 176.300 0.150 0.000 1.435 228 M CA 0.587 55.920 55.300 0.055 0.000 1.387 228 M CB -0.795 31.816 32.600 0.019 0.000 0.981 228 M HN 0.220 nan 8.290 nan 0.000 0.533 229 E N 2.616 122.914 120.200 0.164 0.000 2.437 229 E HA 0.319 4.676 4.350 0.011 0.000 0.263 229 E C -0.165 176.621 176.600 0.310 0.000 1.030 229 E CA 0.288 56.835 56.400 0.245 0.000 0.934 229 E CB 0.548 30.547 29.700 0.500 0.000 0.943 229 E HN 0.426 nan 8.360 nan 0.000 0.444 230 L N -2.031 119.185 121.223 -0.011 0.000 3.042 230 L HA 0.713 5.060 4.340 0.011 0.000 0.282 230 L C -0.971 175.455 176.870 -0.740 0.000 1.032 230 L CA -1.115 53.585 54.840 -0.234 0.000 1.001 230 L CB 1.445 43.451 42.059 -0.087 0.000 1.587 230 L HN 0.269 nan 8.230 nan 0.000 0.368 231 V N -0.264 119.254 119.914 -0.661 0.000 3.147 231 V HA 0.357 4.484 4.120 0.011 0.000 0.306 231 V C -0.828 175.057 176.094 -0.348 0.000 1.209 231 V CA -0.349 61.542 62.300 -0.681 0.000 1.023 231 V CB 2.504 33.629 31.823 -1.163 0.000 1.059 231 V HN 0.831 nan 8.190 nan 0.000 0.435 232 E N 1.341 121.390 120.200 -0.252 0.000 2.415 232 E HA 0.111 4.468 4.350 0.011 0.000 0.263 232 E C -0.455 176.077 176.600 -0.114 0.000 0.995 232 E CA 0.050 56.364 56.400 -0.144 0.000 0.915 232 E CB 0.697 30.328 29.700 -0.114 0.000 0.951 232 E HN 0.705 nan 8.360 nan 0.000 0.449 233 T N 5.838 120.351 114.554 -0.069 0.000 2.761 233 T HA 0.032 4.389 4.350 0.011 0.000 0.287 233 T C 0.230 174.959 174.700 0.048 0.000 0.931 233 T CA -0.101 61.988 62.100 -0.020 0.000 1.164 233 T CB -0.116 68.731 68.868 -0.036 0.000 0.876 233 T HN 0.333 nan 8.240 nan 0.000 0.534 234 R N 4.435 124.966 120.500 0.052 0.000 2.500 234 R HA 0.464 4.811 4.340 0.011 0.000 0.277 234 R C -2.764 173.567 176.300 0.052 0.000 1.026 234 R CA -2.190 53.939 56.100 0.047 0.000 1.058 234 R CB 0.258 30.544 30.300 -0.023 0.000 1.078 234 R HN 0.252 nan 8.270 nan 0.000 0.509 235 P HA 0.148 nan 4.420 nan 0.000 0.300 235 P C -0.683 176.368 177.300 -0.416 0.000 1.294 235 P CA -0.071 62.680 63.100 -0.583 0.000 0.757 235 P CB 0.531 31.990 31.700 -0.401 0.000 1.377 236 A N -2.163 120.386 122.820 -0.452 0.000 2.765 236 A HA 0.724 5.051 4.320 0.011 0.000 0.305 236 A C -0.111 177.332 177.584 -0.235 0.000 1.229 236 A CA -0.003 51.855 52.037 -0.299 0.000 0.653 236 A CB 0.625 19.425 19.000 -0.333 0.000 1.375 236 A HN 0.558 nan 8.150 nan 0.000 0.540 237 G N 0.537 109.231 108.800 -0.177 0.000 5.542 237 G HA2 0.418 4.385 3.960 0.011 0.000 0.207 237 G HA3 0.418 4.385 3.960 0.011 0.000 0.207 237 G C -0.706 174.077 174.900 -0.195 0.000 0.764 237 G CA 0.359 45.323 45.100 -0.227 0.000 0.692 237 G HN 0.799 nan 8.290 nan 0.000 0.330 238 D N -0.068 120.222 120.400 -0.184 0.000 2.349 238 D HA 0.386 5.033 4.640 0.011 0.000 0.239 238 D C 1.420 177.556 176.300 -0.273 0.000 1.315 238 D CA 0.201 54.095 54.000 -0.177 0.000 0.937 238 D CB 0.574 41.289 40.800 -0.142 0.000 1.133 238 D HN 0.065 nan 8.370 nan 0.000 0.489 239 G N -1.287 107.346 108.800 -0.279 0.000 3.639 239 G HA2 0.381 4.348 3.960 0.011 0.000 0.279 239 G HA3 0.381 4.348 3.960 0.011 0.000 0.279 239 G C 0.057 174.653 174.900 -0.506 0.000 1.312 239 G CA -0.062 44.824 45.100 -0.356 0.000 1.355 239 G HN 0.637 nan 8.290 nan 0.000 0.595 240 T N -2.737 111.459 114.554 -0.596 0.000 2.807 240 T HA 0.816 5.173 4.350 0.011 0.000 0.277 240 T C -0.748 173.346 174.700 -1.010 0.000 1.006 240 T CA -0.895 60.856 62.100 -0.581 0.000 1.006 240 T CB 1.955 70.608 68.868 -0.358 0.000 1.274 240 T HN -0.086 nan 8.240 nan 0.000 0.569 241 F N -0.431 119.215 119.950 -0.506 0.000 2.650 241 F HA 0.692 5.228 4.527 0.015 0.000 0.320 241 F C -0.170 175.384 175.800 -0.410 0.000 1.091 241 F CA -0.966 56.725 58.000 -0.514 0.000 0.962 241 F CB 2.411 40.973 39.000 -0.731 0.000 1.363 241 F HN 0.591 nan 8.300 nan 0.000 0.482 242 Q N 0.870 120.628 119.800 -0.070 0.000 2.345 242 Q HA 0.592 4.939 4.340 0.011 0.000 0.275 242 Q C -1.536 174.510 176.000 0.078 0.000 1.063 242 Q CA -1.159 54.675 55.803 0.050 0.000 0.819 242 Q CB 3.644 32.436 28.738 0.089 0.000 1.356 242 Q HN 0.511 nan 8.270 nan 0.000 0.418 243 K N 1.940 122.424 120.400 0.140 0.000 2.502 243 K HA 0.599 4.926 4.320 0.011 0.000 0.257 243 K C -2.009 174.632 176.600 0.069 0.000 0.938 243 K CA -0.660 55.657 56.287 0.049 0.000 0.819 243 K CB 1.857 34.420 32.500 0.106 0.000 1.333 243 K HN 0.718 nan 8.250 nan 0.000 0.434 244 W N 2.144 123.354 121.300 -0.149 0.000 3.022 244 W HA 0.826 5.494 4.660 0.013 0.000 0.335 244 W C -1.980 174.436 176.519 -0.173 0.000 1.133 244 W CA -1.000 56.148 57.345 -0.328 0.000 1.219 244 W CB 1.399 30.301 29.460 -0.930 0.000 1.409 244 W HN 0.706 nan 8.180 nan 0.000 0.507 245 A N 2.739 125.823 122.820 0.439 0.000 2.486 245 A HA 0.816 5.143 4.320 0.011 0.000 0.300 245 A C -0.832 177.190 177.584 0.731 0.000 1.048 245 A CA -0.212 52.125 52.037 0.499 0.000 0.696 245 A CB 1.845 20.971 19.000 0.210 0.000 1.278 245 A HN 1.206 nan 8.150 nan 0.000 0.405 246 S N -0.126 116.018 115.700 0.740 0.000 2.643 246 S HA 0.873 5.350 4.470 0.011 0.000 0.270 246 S C -0.857 173.637 174.600 -0.178 0.000 1.166 246 S CA -0.013 58.392 58.200 0.341 0.000 0.815 246 S CB 1.084 64.354 63.200 0.116 0.000 1.139 246 S HN 2.005 nan 8.310 nan 0.000 0.472 247 V N -0.890 118.798 119.914 -0.377 0.000 3.182 247 V HA 0.891 5.018 4.120 0.011 0.000 0.308 247 V C -0.297 175.622 176.094 -0.291 0.000 1.240 247 V CA -0.799 61.184 62.300 -0.529 0.000 1.063 247 V CB 1.170 32.429 31.823 -0.940 0.000 1.076 247 V HN 1.120 nan 8.190 nan 0.000 0.446 248 V N 0.720 120.483 119.914 -0.252 0.000 2.612 248 V HA 0.863 4.990 4.120 0.011 0.000 0.301 248 V C -0.684 175.384 176.094 -0.043 0.000 1.046 248 V CA -0.118 62.115 62.300 -0.113 0.000 0.946 248 V CB 1.756 33.535 31.823 -0.073 0.000 1.003 248 V HN 0.782 nan 8.190 nan 0.000 0.459 249 V N 6.690 126.624 119.914 0.033 0.000 2.971 249 V HA 0.496 4.623 4.120 0.011 0.000 0.309 249 V C -2.362 173.781 176.094 0.083 0.000 1.130 249 V CA -1.599 60.782 62.300 0.134 0.000 0.964 249 V CB 2.345 34.267 31.823 0.165 0.000 1.029 249 V HN 0.821 nan 8.190 nan 0.000 0.427 250 P HA 0.094 nan 4.420 nan 0.000 0.280 250 P C -0.836 176.485 177.300 0.035 0.000 1.278 250 P CA -0.313 62.810 63.100 0.039 0.000 0.787 250 P CB 0.425 32.137 31.700 0.020 0.000 1.163 251 L N 1.000 122.238 121.223 0.023 0.000 2.283 251 L HA 0.300 4.647 4.340 0.011 0.000 0.287 251 L C 0.603 177.484 176.870 0.019 0.000 1.073 251 L CA 0.499 55.354 54.840 0.024 0.000 0.822 251 L CB -0.897 41.174 42.059 0.020 0.000 1.186 251 L HN 0.690 nan 8.230 nan 0.000 0.436 252 G N 4.795 113.609 108.800 0.023 0.000 2.342 252 G HA2 -0.300 3.667 3.960 0.011 0.000 0.267 252 G HA3 -0.300 3.667 3.960 0.011 0.000 0.267 252 G C 0.112 175.018 174.900 0.010 0.000 0.922 252 G CA 0.455 45.562 45.100 0.012 0.000 1.342 252 G HN 0.733 nan 8.290 nan 0.000 0.430 253 K N 1.101 121.510 120.400 0.014 0.000 2.895 253 K HA 0.282 4.609 4.320 0.011 0.000 0.191 253 K C 1.404 178.001 176.600 -0.005 0.000 1.117 253 K CA -0.167 56.116 56.287 -0.007 0.000 0.988 253 K CB 0.379 32.871 32.500 -0.013 0.000 1.181 253 K HN 0.330 nan 8.250 nan 0.000 0.598 254 E N 2.714 122.910 120.200 -0.006 0.000 2.274 254 E HA -0.211 4.145 4.350 0.011 0.000 0.194 254 E C 0.446 177.033 176.600 -0.022 0.000 0.996 254 E CA 1.231 57.640 56.400 0.015 0.000 0.840 254 E CB 0.195 29.899 29.700 0.006 0.000 0.772 254 E HN 0.677 nan 8.360 nan 0.000 0.491 255 Q N 0.074 119.816 119.800 -0.097 0.000 2.234 255 Q HA -0.061 4.286 4.340 0.011 0.000 0.206 255 Q C 0.728 176.672 176.000 -0.094 0.000 0.980 255 Q CA 1.351 57.094 55.803 -0.100 0.000 0.869 255 Q CB 0.028 28.685 28.738 -0.135 0.000 0.912 255 Q HN 0.374 nan 8.270 nan 0.000 0.436 256 N N -2.675 115.940 118.700 -0.142 0.000 1.899 256 N HA 0.024 4.771 4.740 0.011 0.000 0.223 256 N C -1.292 174.193 175.510 -0.042 0.000 1.411 256 N CA 0.014 52.993 53.050 -0.119 0.000 0.737 256 N CB 0.754 39.127 38.487 -0.190 0.000 1.100 256 N HN 0.019 nan 8.380 nan 0.000 0.527 257 Y N 1.877 122.211 120.300 0.056 0.000 2.341 257 Y HA 0.467 5.024 4.550 0.011 0.000 0.337 257 Y C 0.956 176.925 175.900 0.116 0.000 1.014 257 Y CA -0.782 57.369 58.100 0.085 0.000 1.111 257 Y CB 1.395 39.897 38.460 0.070 0.000 1.194 257 Y HN -0.103 nan 8.280 nan 0.000 0.462 258 T N 1.308 116.085 114.554 0.371 0.000 2.807 258 T HA 0.727 5.084 4.350 0.011 0.000 0.277 258 T C -1.105 173.766 174.700 0.285 0.000 1.006 258 T CA -0.595 61.659 62.100 0.256 0.000 1.006 258 T CB 1.519 70.489 68.868 0.170 0.000 1.274 258 T HN 0.731 nan 8.240 nan 0.000 0.569 259 C N 1.104 120.517 119.300 0.189 0.000 2.985 259 C HA 0.836 5.303 4.460 0.011 0.000 0.332 259 C C -1.645 173.377 174.990 0.053 0.000 1.164 259 C CA -0.649 58.437 59.018 0.113 0.000 1.347 259 C CB 1.196 29.004 27.740 0.114 0.000 1.764 259 C HN 0.982 nan 8.230 nan 0.000 0.489 260 R N 3.235 123.752 120.500 0.029 0.000 2.393 260 R HA 0.597 4.944 4.340 0.011 0.000 0.315 260 R C -0.556 175.766 176.300 0.036 0.000 0.952 260 R CA -0.696 55.422 56.100 0.031 0.000 0.842 260 R CB 1.286 31.689 30.300 0.171 0.000 1.163 260 R HN 0.806 nan 8.270 nan 0.000 0.450 261 V N 0.687 120.548 119.914 -0.089 0.000 2.427 261 V HA 0.587 4.713 4.120 0.011 0.000 0.286 261 V C -0.853 175.125 176.094 -0.192 0.000 1.034 261 V CA -0.760 61.503 62.300 -0.062 0.000 0.893 261 V CB 1.190 32.975 31.823 -0.064 0.000 0.982 261 V HN 0.545 nan 8.190 nan 0.000 0.452 262 Y N 3.940 124.174 120.300 -0.110 0.000 2.447 262 Y HA 0.628 5.186 4.550 0.014 0.000 0.325 262 Y C -0.194 175.657 175.900 -0.081 0.000 0.976 262 Y CA -0.605 57.443 58.100 -0.087 0.000 1.280 262 Y CB 1.251 39.662 38.460 -0.082 0.000 1.104 262 Y HN 0.986 nan 8.280 nan 0.000 0.486 263 H N 2.407 121.401 119.070 -0.127 0.000 2.974 263 H HA 0.232 4.795 4.556 0.012 0.000 0.285 263 H C -0.852 174.411 175.328 -0.108 0.000 1.227 263 H CA -0.833 55.091 56.048 -0.207 0.000 1.569 263 H CB 0.741 30.219 29.762 -0.474 0.000 1.648 263 H HN 0.624 nan 8.280 nan 0.000 0.521 264 E N 3.440 123.483 120.200 -0.262 0.000 1.858 264 E HA 0.279 4.636 4.350 0.011 0.000 0.267 264 E C 0.104 176.458 176.600 -0.411 0.000 1.215 264 E CA 0.003 56.246 56.400 -0.261 0.000 0.952 264 E CB 0.496 30.123 29.700 -0.122 0.000 1.058 264 E HN 0.789 nan 8.360 nan 0.000 0.407 265 G N 3.667 112.211 108.800 -0.425 0.000 5.364 265 G HA2 0.277 4.244 3.960 0.011 0.000 0.220 265 G HA3 0.277 4.244 3.960 0.011 0.000 0.220 265 G C -0.485 174.388 174.900 -0.046 0.000 0.838 265 G CA -0.300 44.670 45.100 -0.217 0.000 0.727 265 G HN 0.500 nan 8.290 nan 0.000 0.303 266 L N -0.883 120.299 121.223 -0.069 0.000 2.751 266 L HA 0.645 4.992 4.340 0.011 0.000 0.261 266 L C -2.951 173.882 176.870 -0.060 0.000 0.927 266 L CA -1.633 53.190 54.840 -0.030 0.000 0.968 266 L CB 2.515 44.577 42.059 0.006 0.000 1.432 266 L HN -0.087 nan 8.230 nan 0.000 0.439 267 P HA 0.356 nan 4.420 nan 0.000 0.219 267 P C -0.607 176.636 177.300 -0.095 0.000 1.847 267 P CA 0.066 63.125 63.100 -0.067 0.000 1.059 267 P CB 0.807 32.481 31.700 -0.044 0.000 1.900 268 E N 0.000 120.105 120.200 -0.158 0.000 2.725 268 E HA 0.000 4.357 4.350 0.011 0.000 0.291 268 E CA 0.000 56.280 56.400 -0.200 0.000 0.976 268 E CB 0.000 29.536 29.700 -0.274 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440