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 3h3b_1_B DATA FIRST_RESID 0 DATA SEQUENCE STQVcTGTDM KLRLPASPET HLDMLRHLYQ GcQVVQGNLE LTYLPTNASL DATA SEQUENCE SFLQDIQEVQ GYVLIAHNQV RQVPLQRLRI VRGTQLFEDN YALAVLDNGD DATA SEQUENCE PLNNTTPVTG ASPGGLRELQ LRSLTEILKG GVLIQRNPQL cYQDTILWKD DATA SEQUENCE IFHKNNQLAL TLIDTNRSRA cHPcSPMcXX XRcWGESSED cQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.601 174.600 0.002 0.000 1.055 0 S CA 0.000 58.201 58.200 0.002 0.000 1.107 0 S CB 0.000 63.201 63.200 0.002 0.000 0.593 1 T N 0.082 114.638 114.554 0.003 0.000 2.901 1 T HA 0.508 4.853 4.350 -0.007 0.000 0.301 1 T C -0.087 174.618 174.700 0.008 0.000 1.012 1 T CA -0.159 61.945 62.100 0.005 0.000 1.135 1 T CB 0.934 69.805 68.868 0.005 0.000 0.936 1 T HN 0.745 nan 8.240 nan 0.000 0.539 2 Q N 2.267 122.074 119.800 0.011 0.000 2.256 2 Q HA 0.544 4.880 4.340 -0.007 0.000 0.254 2 Q C -1.172 174.843 176.000 0.024 0.000 0.916 2 Q CA -0.509 55.303 55.803 0.016 0.000 0.932 2 Q CB 1.062 29.810 28.738 0.017 0.000 1.207 2 Q HN 0.726 nan 8.270 nan 0.000 0.426 3 V N 3.720 123.648 119.914 0.024 0.000 2.769 3 V HA 0.762 4.878 4.120 -0.007 0.000 0.312 3 V C -0.276 175.838 176.094 0.035 0.000 1.061 3 V CA -0.792 61.526 62.300 0.031 0.000 0.931 3 V CB 1.403 33.239 31.823 0.021 0.000 1.010 3 V HN 1.071 nan 8.190 nan 0.000 0.433 4 c N 0.551 119.181 118.600 0.051 0.000 3.291 4 c HA 0.820 5.385 4.570 -0.007 0.000 0.316 4 c C 0.082 174.199 174.090 0.045 0.000 1.391 4 c CA -0.558 55.795 56.329 0.040 0.000 1.394 4 c CB 1.216 43.755 42.510 0.048 0.000 1.744 4 c HN 0.862 nan 8.230 nan 0.000 0.461 5 T N -0.164 114.394 114.554 0.006 0.000 2.816 5 T HA 0.643 4.988 4.350 -0.007 0.000 0.282 5 T C 0.657 175.378 174.700 0.035 0.000 0.993 5 T CA 0.842 62.947 62.100 0.008 0.000 0.994 5 T CB 0.720 69.577 68.868 -0.020 0.000 1.025 5 T HN 1.302 nan 8.240 nan 0.000 0.529 6 G N 0.434 109.264 108.800 0.049 0.000 2.857 6 G HA2 0.641 4.596 3.960 -0.007 0.000 0.217 6 G HA3 0.641 4.596 3.960 -0.007 0.000 0.217 6 G C -0.263 174.671 174.900 0.056 0.000 1.357 6 G CA -0.185 44.979 45.100 0.108 0.000 1.033 6 G HN 0.944 nan 8.290 nan 0.000 0.571 7 T N -3.235 111.370 114.554 0.084 0.000 2.926 7 T HA 0.598 4.944 4.350 -0.007 0.000 0.289 7 T C -0.914 173.828 174.700 0.070 0.000 1.054 7 T CA -0.698 61.447 62.100 0.075 0.000 1.015 7 T CB 2.589 71.528 68.868 0.118 0.000 1.167 7 T HN 0.232 nan 8.240 nan 0.000 0.526 8 D N 0.639 121.098 120.400 0.099 0.000 2.673 8 D HA 0.144 4.779 4.640 -0.007 0.000 0.278 8 D C 1.500 177.902 176.300 0.171 0.000 1.393 8 D CA 0.030 54.111 54.000 0.135 0.000 0.805 8 D CB 0.521 41.382 40.800 0.101 0.000 1.110 8 D HN 0.741 nan 8.370 nan 0.000 0.476 9 M N -1.194 118.518 119.600 0.186 0.000 2.447 9 M HA 0.097 4.573 4.480 -0.007 0.000 0.264 9 M C 0.815 177.256 176.300 0.234 0.000 1.095 9 M CA 0.609 56.023 55.300 0.189 0.000 1.125 9 M CB 0.171 32.888 32.600 0.195 0.000 1.389 9 M HN -0.275 nan 8.290 nan 0.000 0.459 10 K N 0.507 121.090 120.400 0.305 0.000 1.867 10 K HA -0.235 4.080 4.320 -0.007 0.000 0.140 10 K C 0.646 177.432 176.600 0.311 0.000 1.408 10 K CA 1.916 58.429 56.287 0.377 0.000 0.461 10 K CB -1.577 31.164 32.500 0.402 0.000 0.594 10 K HN 0.409 nan 8.250 nan 0.000 0.888 11 L N 1.494 122.911 121.223 0.323 0.000 2.660 11 L HA 0.066 4.401 4.340 -0.007 0.000 0.238 11 L C 1.206 178.263 176.870 0.313 0.000 1.161 11 L CA -0.029 55.003 54.840 0.321 0.000 0.937 11 L CB -0.409 41.835 42.059 0.309 0.000 1.122 11 L HN 0.253 nan 8.230 nan 0.000 0.435 12 R N 1.251 121.890 120.500 0.232 0.000 2.522 12 R HA 0.110 4.446 4.340 -0.007 0.000 0.284 12 R C -0.551 175.762 176.300 0.021 0.000 1.032 12 R CA -0.360 55.809 56.100 0.116 0.000 1.049 12 R CB 0.503 30.863 30.300 0.100 0.000 0.956 12 R HN 0.033 nan 8.270 nan 0.000 0.422 13 L N 6.991 128.096 121.223 -0.196 0.000 2.371 13 L HA 0.302 4.638 4.340 -0.007 0.000 0.272 13 L C -1.806 174.843 176.870 -0.368 0.000 1.124 13 L CA -1.437 53.081 54.840 -0.537 0.000 0.816 13 L CB 0.854 42.590 42.059 -0.539 0.000 1.129 13 L HN 0.625 nan 8.230 nan 0.000 0.448 14 P HA 0.228 nan 4.420 nan 0.000 0.279 14 P C -0.091 177.082 177.300 -0.211 0.000 1.239 14 P CA -0.459 62.436 63.100 -0.341 0.000 0.789 14 P CB 1.173 32.541 31.700 -0.554 0.000 0.933 15 A N 1.828 124.579 122.820 -0.114 0.000 1.877 15 A HA 0.002 4.318 4.320 -0.007 0.000 0.216 15 A C 1.132 178.679 177.584 -0.061 0.000 1.186 15 A CA 1.628 53.619 52.037 -0.077 0.000 0.620 15 A CB -0.578 18.397 19.000 -0.043 0.000 0.822 15 A HN 0.550 nan 8.150 nan 0.000 0.443 16 S N -1.894 113.786 115.700 -0.034 0.000 2.575 16 S HA 0.511 4.976 4.470 -0.007 0.000 0.278 16 S C -2.309 172.313 174.600 0.037 0.000 1.139 16 S CA -1.135 57.061 58.200 -0.006 0.000 0.954 16 S CB 1.886 65.090 63.200 0.007 0.000 1.054 16 S HN 0.047 nan 8.310 nan 0.000 0.483 17 P HA -0.055 nan 4.420 nan 0.000 0.221 17 P C 0.789 178.169 177.300 0.133 0.000 1.150 17 P CA 1.003 64.173 63.100 0.117 0.000 0.800 17 P CB 0.224 31.978 31.700 0.091 0.000 0.787 18 E N -0.060 120.189 120.200 0.081 0.000 2.072 18 E HA -0.104 4.241 4.350 -0.007 0.000 0.191 18 E C 2.093 178.726 176.600 0.055 0.000 0.985 18 E CA 1.976 58.413 56.400 0.061 0.000 0.801 18 E CB -0.582 29.141 29.700 0.039 0.000 0.750 18 E HN 0.390 nan 8.360 nan 0.000 0.452 19 T N -1.354 113.234 114.554 0.057 0.000 2.951 19 T HA -0.155 4.190 4.350 -0.007 0.000 0.268 19 T C 1.803 176.545 174.700 0.069 0.000 1.073 19 T CA 1.314 63.439 62.100 0.041 0.000 1.134 19 T CB -0.297 68.588 68.868 0.028 0.000 0.884 19 T HN 0.162 nan 8.240 nan 0.000 0.479 20 H N 1.280 120.356 119.070 0.010 0.000 2.293 20 H HA 0.109 4.660 4.556 -0.008 0.000 0.300 20 H C 2.021 177.371 175.328 0.037 0.000 1.082 20 H CA 1.565 57.631 56.048 0.031 0.000 1.308 20 H CB -0.697 29.099 29.762 0.057 0.000 1.375 20 H HN 0.268 nan 8.280 nan 0.000 0.495 21 L N 0.483 121.711 121.223 0.009 0.000 2.083 21 L HA -0.100 4.235 4.340 -0.007 0.000 0.209 21 L C 1.919 178.712 176.870 -0.128 0.000 1.083 21 L CA 2.336 57.152 54.840 -0.040 0.000 0.752 21 L CB -0.790 41.312 42.059 0.073 0.000 0.899 21 L HN 0.432 nan 8.230 nan 0.000 0.433 22 D N -1.402 118.949 120.400 -0.082 0.000 2.117 22 D HA -0.255 4.380 4.640 -0.007 0.000 0.198 22 D C 2.195 178.412 176.300 -0.138 0.000 0.982 22 D CA 1.437 55.378 54.000 -0.099 0.000 0.828 22 D CB -0.087 40.688 40.800 -0.042 0.000 0.967 22 D HN 0.323 nan 8.370 nan 0.000 0.464 23 M N 0.145 119.666 119.600 -0.132 0.000 2.099 23 M HA -0.114 4.361 4.480 -0.007 0.000 0.262 23 M C 1.888 178.062 176.300 -0.211 0.000 1.067 23 M CA 1.327 56.542 55.300 -0.142 0.000 1.124 23 M CB -0.473 32.069 32.600 -0.096 0.000 1.353 23 M HN 0.171 nan 8.290 nan 0.000 0.410 24 L N -0.393 120.671 121.223 -0.264 0.000 2.093 24 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 24 L C 2.741 179.279 176.870 -0.553 0.000 1.085 24 L CA 1.378 56.074 54.840 -0.241 0.000 0.755 24 L CB -0.831 41.211 42.059 -0.027 0.000 0.904 24 L HN 0.357 nan 8.230 nan 0.000 0.435 25 R N -0.837 119.119 120.500 -0.908 0.000 2.075 25 R HA -0.205 4.130 4.340 -0.007 0.000 0.232 25 R C 2.594 178.598 176.300 -0.493 0.000 1.126 25 R CA 1.353 56.715 56.100 -1.231 0.000 0.963 25 R CB -0.387 29.417 30.300 -0.826 0.000 0.858 25 R HN 0.360 nan 8.270 nan 0.000 0.435 26 H N 0.301 119.157 119.070 -0.357 0.000 2.387 26 H HA -0.133 4.418 4.556 -0.008 0.000 0.299 26 H C 1.927 177.130 175.328 -0.208 0.000 1.090 26 H CA 1.807 57.724 56.048 -0.219 0.000 1.332 26 H CB 0.120 29.779 29.762 -0.172 0.000 1.386 26 H HN 0.274 nan 8.280 nan 0.000 0.516 27 L N 0.131 121.266 121.223 -0.146 0.000 2.023 27 L HA -0.147 4.188 4.340 -0.007 0.000 0.205 27 L C 1.711 178.431 176.870 -0.251 0.000 1.073 27 L CA 1.663 56.337 54.840 -0.278 0.000 0.745 27 L CB -0.905 40.816 42.059 -0.563 0.000 0.900 27 L HN 0.173 nan 8.230 nan 0.000 0.435 28 Y N -1.286 119.018 120.300 0.007 0.000 2.482 28 Y HA 0.153 4.699 4.550 -0.007 0.000 0.270 28 Y C 0.875 176.862 175.900 0.145 0.000 1.152 28 Y CA -0.425 57.748 58.100 0.121 0.000 1.292 28 Y CB -0.003 38.627 38.460 0.282 0.000 1.070 28 Y HN 0.251 nan 8.280 nan 0.000 0.528 29 Q N 1.155 121.059 119.800 0.174 0.000 2.244 29 Q HA 0.236 4.572 4.340 -0.007 0.000 0.278 29 Q C 1.092 177.130 176.000 0.064 0.000 1.093 29 Q CA 1.099 56.974 55.803 0.120 0.000 0.916 29 Q CB 0.367 29.095 28.738 -0.017 0.000 1.159 29 Q HN 0.557 nan 8.270 nan 0.000 0.384 30 G N 2.620 111.468 108.800 0.080 0.000 2.225 30 G HA2 -0.339 3.617 3.960 -0.007 0.000 0.254 30 G HA3 -0.339 3.617 3.960 -0.007 0.000 0.254 30 G C 0.373 175.305 174.900 0.053 0.000 0.988 30 G CA -0.108 45.018 45.100 0.044 0.000 0.625 30 G HN 0.923 nan 8.290 nan 0.000 0.527 31 c N 1.203 119.858 118.600 0.092 0.000 2.653 31 c HA 0.584 5.149 4.570 -0.007 0.000 0.421 31 c C 1.830 175.964 174.090 0.072 0.000 1.334 31 c CA 1.046 57.436 56.329 0.101 0.000 1.885 31 c CB 0.510 43.137 42.510 0.194 0.000 2.645 31 c HN 0.622 nan 8.230 nan 0.000 0.601 32 Q N 2.591 122.419 119.800 0.047 0.000 2.391 32 Q HA 0.254 4.589 4.340 -0.007 0.000 0.243 32 Q C -0.486 175.524 176.000 0.017 0.000 0.874 32 Q CA 0.431 56.247 55.803 0.021 0.000 0.950 32 Q CB 0.763 29.508 28.738 0.011 0.000 1.103 32 Q HN 0.629 nan 8.270 nan 0.000 0.544 33 V N 1.675 121.609 119.914 0.032 0.000 2.525 33 V HA 0.278 4.394 4.120 -0.007 0.000 0.299 33 V C -0.562 175.564 176.094 0.053 0.000 1.034 33 V CA -0.758 61.559 62.300 0.028 0.000 0.863 33 V CB 2.041 33.876 31.823 0.020 0.000 0.999 33 V HN -0.113 nan 8.190 nan 0.000 0.423 34 V N 5.053 124.999 119.914 0.052 0.000 2.385 34 V HA 0.278 4.394 4.120 -0.007 0.000 0.269 34 V C 0.369 176.493 176.094 0.049 0.000 1.043 34 V CA -0.379 61.974 62.300 0.088 0.000 0.906 34 V CB 1.149 33.025 31.823 0.088 0.000 0.995 34 V HN 0.921 nan 8.190 nan 0.000 0.467 35 Q N 4.073 123.902 119.800 0.048 0.000 2.844 35 Q HA 0.547 4.882 4.340 -0.007 0.000 0.235 35 Q C 0.737 176.747 176.000 0.017 0.000 1.336 35 Q CA 0.366 56.184 55.803 0.025 0.000 1.026 35 Q CB 0.754 29.505 28.738 0.021 0.000 1.513 35 Q HN 1.093 nan 8.270 nan 0.000 0.577 36 G N 1.415 110.214 108.800 -0.001 0.000 2.260 36 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.250 36 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.250 36 G C -1.408 173.434 174.900 -0.096 0.000 1.340 36 G CA -1.092 43.985 45.100 -0.038 0.000 1.056 36 G HN 0.403 nan 8.290 nan 0.000 0.471 37 N N 0.363 118.956 118.700 -0.178 0.000 2.479 37 N HA 0.501 5.236 4.740 -0.007 0.000 0.285 37 N C -0.736 174.709 175.510 -0.109 0.000 1.075 37 N CA -0.355 52.484 53.050 -0.352 0.000 0.967 37 N CB 2.173 40.175 38.487 -0.809 0.000 1.137 37 N HN 0.606 nan 8.380 nan 0.000 0.472 38 L N 1.864 123.020 121.223 -0.111 0.000 2.259 38 L HA 0.302 4.638 4.340 -0.007 0.000 0.288 38 L C -0.372 176.488 176.870 -0.015 0.000 1.051 38 L CA -0.059 54.729 54.840 -0.088 0.000 0.824 38 L CB 0.068 42.000 42.059 -0.212 0.000 1.206 38 L HN 0.422 nan 8.230 nan 0.000 0.429 39 E N 6.286 126.534 120.200 0.080 0.000 2.165 39 E HA 0.458 4.804 4.350 -0.007 0.000 0.266 39 E C -1.262 175.421 176.600 0.139 0.000 0.889 39 E CA -0.447 56.025 56.400 0.120 0.000 0.756 39 E CB 1.828 31.640 29.700 0.187 0.000 1.131 39 E HN 0.542 nan 8.360 nan 0.000 0.411 40 L N 3.369 124.643 121.223 0.085 0.000 2.353 40 L HA 0.409 4.744 4.340 -0.007 0.000 0.270 40 L C -0.412 176.519 176.870 0.102 0.000 1.003 40 L CA -0.518 54.383 54.840 0.102 0.000 0.862 40 L CB 1.231 43.306 42.059 0.027 0.000 1.221 40 L HN 0.546 nan 8.230 nan 0.000 0.430 41 T N -2.310 112.376 114.554 0.219 0.000 2.909 41 T HA 0.520 4.866 4.350 -0.007 0.000 0.299 41 T C -0.066 174.805 174.700 0.285 0.000 1.073 41 T CA -0.613 61.569 62.100 0.136 0.000 0.999 41 T CB 1.134 70.090 68.868 0.148 0.000 1.098 41 T HN 0.460 nan 8.240 nan 0.000 0.477 42 Y N -0.450 119.945 120.300 0.159 0.000 3.589 42 Y HA -0.175 4.371 4.550 -0.007 0.000 0.218 42 Y C 0.122 176.106 175.900 0.140 0.000 1.234 42 Y CA -0.196 57.968 58.100 0.107 0.000 1.576 42 Y CB -2.148 36.306 38.460 -0.010 0.000 1.487 42 Y HN 0.625 nan 8.280 nan 0.000 0.616 43 L N 3.373 124.734 121.223 0.230 0.000 2.290 43 L HA 0.351 4.687 4.340 -0.007 0.000 0.284 43 L C -1.617 175.340 176.870 0.145 0.000 1.078 43 L CA -1.951 53.012 54.840 0.205 0.000 0.815 43 L CB 0.770 42.929 42.059 0.166 0.000 1.162 43 L HN -0.146 nan 8.230 nan 0.000 0.435 44 P HA 0.032 nan 4.420 nan 0.000 0.273 44 P C 0.659 178.007 177.300 0.080 0.000 1.250 44 P CA -0.359 62.803 63.100 0.102 0.000 0.793 44 P CB 0.499 32.256 31.700 0.096 0.000 1.011 45 T N -2.009 112.584 114.554 0.064 0.000 2.833 45 T HA -0.199 4.146 4.350 -0.007 0.000 0.269 45 T C 1.162 175.891 174.700 0.048 0.000 1.054 45 T CA 1.713 63.843 62.100 0.051 0.000 1.135 45 T CB -1.435 67.459 68.868 0.044 0.000 0.869 45 T HN 0.600 nan 8.240 nan 0.000 0.466 46 N N 1.523 120.255 118.700 0.053 0.000 2.398 46 N HA 0.358 5.094 4.740 -0.007 0.000 0.188 46 N C 0.488 176.034 175.510 0.060 0.000 1.122 46 N CA 0.008 53.088 53.050 0.050 0.000 0.866 46 N CB -0.020 38.495 38.487 0.047 0.000 0.970 46 N HN 0.529 nan 8.380 nan 0.000 0.462 47 A N 0.602 123.465 122.820 0.073 0.000 2.492 47 A HA 0.237 4.553 4.320 -0.007 0.000 0.254 47 A C 0.329 177.963 177.584 0.082 0.000 1.091 47 A CA -0.343 51.751 52.037 0.096 0.000 0.768 47 A CB 0.300 19.370 19.000 0.118 0.000 1.028 47 A HN 0.298 nan 8.150 nan 0.000 0.498 48 S N 1.643 117.408 115.700 0.110 0.000 2.474 48 S HA 0.397 4.863 4.470 -0.007 0.000 0.276 48 S C 0.165 174.824 174.600 0.099 0.000 1.227 48 S CA -0.472 57.783 58.200 0.092 0.000 1.050 48 S CB -0.036 63.230 63.200 0.110 0.000 0.939 48 S HN 0.551 nan 8.310 nan 0.000 0.490 49 L N 5.208 126.372 121.223 -0.098 0.000 3.066 49 L HA 0.276 4.611 4.340 -0.007 0.000 0.265 49 L C 1.969 178.525 176.870 -0.524 0.000 1.232 49 L CA 0.349 54.912 54.840 -0.460 0.000 1.031 49 L CB 0.052 41.908 42.059 -0.338 0.000 1.379 49 L HN 0.826 nan 8.230 nan 0.000 0.563 50 S N -0.593 114.972 115.700 -0.226 0.000 2.474 50 S HA -0.191 4.274 4.470 -0.007 0.000 0.235 50 S C 1.852 176.393 174.600 -0.097 0.000 0.997 50 S CA 0.735 58.858 58.200 -0.129 0.000 0.949 50 S CB -0.816 62.372 63.200 -0.019 0.000 0.766 50 S HN 0.475 nan 8.310 nan 0.000 0.517 51 F N 1.076 121.028 119.950 0.003 0.000 2.641 51 F HA 0.350 4.873 4.527 -0.007 0.000 0.298 51 F C 1.302 177.113 175.800 0.018 0.000 1.146 51 F CA 0.012 58.022 58.000 0.016 0.000 1.464 51 F CB -0.687 38.334 39.000 0.036 0.000 1.101 51 F HN 0.131 nan 8.300 nan 0.000 0.585 52 L N 1.198 122.196 121.223 -0.374 0.000 2.592 52 L HA 0.040 4.376 4.340 -0.007 0.000 0.227 52 L C 2.496 179.273 176.870 -0.154 0.000 1.127 52 L CA 0.244 54.923 54.840 -0.268 0.000 0.884 52 L CB -0.650 41.157 42.059 -0.421 0.000 1.065 52 L HN 0.338 nan 8.230 nan 0.000 0.457 53 Q N -0.350 119.383 119.800 -0.112 0.000 2.364 53 Q HA -0.176 4.160 4.340 -0.007 0.000 0.209 53 Q C 0.467 176.432 176.000 -0.058 0.000 0.977 53 Q CA 1.348 57.100 55.803 -0.085 0.000 0.885 53 Q CB -0.042 28.660 28.738 -0.062 0.000 0.941 53 Q HN 0.460 nan 8.270 nan 0.000 0.464 54 D N 0.701 121.080 120.400 -0.034 0.000 2.389 54 D HA 0.204 4.840 4.640 -0.007 0.000 0.206 54 D C 0.217 176.503 176.300 -0.024 0.000 1.055 54 D CA -0.085 53.903 54.000 -0.019 0.000 0.856 54 D CB 0.477 41.281 40.800 0.007 0.000 0.957 54 D HN 0.267 nan 8.370 nan 0.000 0.509 55 I N 2.027 122.572 120.570 -0.041 0.000 2.671 55 I HA -0.085 4.081 4.170 -0.007 0.000 0.285 55 I C 1.544 177.625 176.117 -0.060 0.000 1.148 55 I CA 0.500 61.769 61.300 -0.051 0.000 1.386 55 I CB 0.619 38.558 38.000 -0.102 0.000 1.406 55 I HN -0.195 nan 8.210 nan 0.000 0.540 56 Q N 4.446 124.223 119.800 -0.039 0.000 2.396 56 Q HA 0.167 4.503 4.340 -0.007 0.000 0.220 56 Q C 0.319 176.298 176.000 -0.034 0.000 0.900 56 Q CA 0.435 56.215 55.803 -0.038 0.000 0.925 56 Q CB 0.856 29.580 28.738 -0.023 0.000 1.065 56 Q HN 0.659 nan 8.270 nan 0.000 0.535 57 E N 0.129 120.313 120.200 -0.027 0.000 2.321 57 E HA 0.395 4.740 4.350 -0.007 0.000 0.278 57 E C -1.783 174.806 176.600 -0.018 0.000 0.902 57 E CA -0.498 55.892 56.400 -0.017 0.000 0.758 57 E CB 2.343 32.040 29.700 -0.005 0.000 1.213 57 E HN -0.160 nan 8.360 nan 0.000 0.426 58 V N 4.541 124.446 119.914 -0.014 0.000 2.487 58 V HA 0.173 4.289 4.120 -0.007 0.000 0.298 58 V C 0.718 176.814 176.094 0.003 0.000 1.028 58 V CA -0.443 61.848 62.300 -0.014 0.000 0.860 58 V CB 1.549 33.355 31.823 -0.029 0.000 0.991 58 V HN 0.824 nan 8.190 nan 0.000 0.427 59 Q N 2.577 122.378 119.800 0.001 0.000 2.137 59 Q HA 0.078 4.414 4.340 -0.007 0.000 0.198 59 Q C 1.544 177.551 176.000 0.011 0.000 0.960 59 Q CA 1.278 57.086 55.803 0.008 0.000 0.847 59 Q CB 0.232 28.974 28.738 0.007 0.000 0.915 59 Q HN 0.954 nan 8.270 nan 0.000 0.448 60 G N 0.069 108.855 108.800 -0.022 0.000 2.928 60 G HA2 0.189 4.145 3.960 -0.007 0.000 0.163 60 G HA3 0.189 4.145 3.960 -0.007 0.000 0.163 60 G C -0.396 174.521 174.900 0.029 0.000 1.573 60 G CA -0.221 44.853 45.100 -0.043 0.000 1.084 60 G HN 0.243 nan 8.290 nan 0.000 0.569 61 Y N -1.899 118.453 120.300 0.088 0.000 2.519 61 Y HA 0.718 5.264 4.550 -0.007 0.000 0.324 61 Y C -0.470 175.453 175.900 0.038 0.000 1.214 61 Y CA -1.886 56.267 58.100 0.087 0.000 1.260 61 Y CB 1.191 39.736 38.460 0.142 0.000 1.311 61 Y HN 0.205 nan 8.280 nan 0.000 0.505 62 V N 3.384 123.466 119.914 0.279 0.000 2.384 62 V HA 0.360 4.475 4.120 -0.007 0.000 0.287 62 V C -0.974 175.192 176.094 0.120 0.000 1.020 62 V CA -0.585 61.795 62.300 0.134 0.000 0.850 62 V CB 1.071 32.920 31.823 0.045 0.000 0.987 62 V HN 0.715 nan 8.190 nan 0.000 0.436 63 L N 7.417 128.686 121.223 0.076 0.000 2.325 63 L HA 0.684 5.019 4.340 -0.007 0.000 0.281 63 L C -0.733 176.076 176.870 -0.103 0.000 1.004 63 L CA 0.131 54.897 54.840 -0.123 0.000 0.823 63 L CB 1.316 43.240 42.059 -0.225 0.000 1.236 63 L HN 0.574 nan 8.230 nan 0.000 0.415 64 I N 5.788 126.273 120.570 -0.141 0.000 2.466 64 I HA 0.727 4.893 4.170 -0.007 0.000 0.279 64 I C -0.418 175.610 176.117 -0.147 0.000 1.033 64 I CA -0.276 60.962 61.300 -0.104 0.000 1.123 64 I CB 1.427 39.383 38.000 -0.073 0.000 1.237 64 I HN 0.761 nan 8.210 nan 0.000 0.460 65 A N 3.990 126.717 122.820 -0.155 0.000 2.486 65 A HA 0.626 4.941 4.320 -0.007 0.000 0.300 65 A C 0.093 177.517 177.584 -0.266 0.000 1.048 65 A CA -0.421 51.479 52.037 -0.228 0.000 0.696 65 A CB 0.762 19.642 19.000 -0.198 0.000 1.278 65 A HN 0.772 nan 8.150 nan 0.000 0.405 66 H N 0.185 119.073 119.070 -0.303 0.000 2.776 66 H HA -0.136 4.415 4.556 -0.007 0.000 0.300 66 H C -0.135 175.051 175.328 -0.236 0.000 1.161 66 H CA 1.164 57.002 56.048 -0.350 0.000 1.147 66 H CB -1.113 28.186 29.762 -0.772 0.000 1.366 66 H HN 0.663 nan 8.280 nan 0.000 0.397 67 N N 1.435 120.096 118.700 -0.066 0.000 2.479 67 N HA 0.053 4.789 4.740 -0.007 0.000 0.285 67 N C 1.358 176.884 175.510 0.027 0.000 1.075 67 N CA -0.303 52.748 53.050 0.001 0.000 0.967 67 N CB 1.293 39.778 38.487 -0.004 0.000 1.137 67 N HN 0.299 nan 8.380 nan 0.000 0.472 68 Q N 0.327 120.163 119.800 0.060 0.000 2.269 68 Q HA 0.050 4.385 4.340 -0.007 0.000 0.201 68 Q C 0.554 176.581 176.000 0.045 0.000 0.946 68 Q CA 0.187 56.024 55.803 0.056 0.000 0.877 68 Q CB 0.111 28.892 28.738 0.072 0.000 0.963 68 Q HN 0.398 nan 8.270 nan 0.000 0.472 69 V N 2.509 122.452 119.914 0.047 0.000 2.788 69 V HA -0.147 3.968 4.120 -0.007 0.000 0.307 69 V C 1.353 177.463 176.094 0.027 0.000 1.069 69 V CA 0.605 62.927 62.300 0.038 0.000 1.173 69 V CB 0.527 32.372 31.823 0.037 0.000 0.925 69 V HN 0.294 nan 8.190 nan 0.000 0.492 70 R N 3.338 123.855 120.500 0.027 0.000 2.173 70 R HA 0.161 4.497 4.340 -0.007 0.000 0.208 70 R C 0.253 176.573 176.300 0.033 0.000 1.035 70 R CA 0.488 56.607 56.100 0.031 0.000 1.004 70 R CB 0.188 30.509 30.300 0.034 0.000 0.917 70 R HN 0.717 nan 8.270 nan 0.000 0.462 71 Q N 0.430 120.242 119.800 0.020 0.000 2.389 71 Q HA 0.362 4.697 4.340 -0.007 0.000 0.277 71 Q C -1.385 174.605 176.000 -0.017 0.000 1.082 71 Q CA -0.782 55.029 55.803 0.012 0.000 0.810 71 Q CB 3.403 32.147 28.738 0.010 0.000 1.374 71 Q HN -0.008 nan 8.270 nan 0.000 0.422 72 V N -0.727 119.168 119.914 -0.031 0.000 2.304 72 V HA 0.483 4.598 4.120 -0.007 0.000 0.278 72 V C -2.537 173.494 176.094 -0.106 0.000 1.018 72 V CA -2.278 59.978 62.300 -0.074 0.000 0.814 72 V CB 0.787 32.568 31.823 -0.070 0.000 1.021 72 V HN 0.633 nan 8.190 nan 0.000 0.440 73 P HA 0.328 nan 4.420 nan 0.000 0.244 73 P C -0.047 177.147 177.300 -0.175 0.000 1.769 73 P CA 0.076 63.090 63.100 -0.142 0.000 1.102 73 P CB 0.419 32.041 31.700 -0.131 0.000 1.937 74 L N 1.849 122.962 121.223 -0.184 0.000 2.978 74 L HA 0.187 4.523 4.340 -0.007 0.000 0.239 74 L C 1.620 178.365 176.870 -0.207 0.000 1.293 74 L CA -0.072 54.650 54.840 -0.196 0.000 1.085 74 L CB -0.131 41.810 42.059 -0.198 0.000 1.432 74 L HN 0.070 nan 8.230 nan 0.000 0.512 75 Q N -0.092 119.595 119.800 -0.188 0.000 2.297 75 Q HA -0.156 4.180 4.340 -0.007 0.000 0.208 75 Q C 2.000 177.903 176.000 -0.162 0.000 0.981 75 Q CA 1.429 57.118 55.803 -0.190 0.000 0.876 75 Q CB -0.080 28.572 28.738 -0.144 0.000 0.921 75 Q HN 0.355 nan 8.270 nan 0.000 0.446 76 R N -0.429 119.990 120.500 -0.135 0.000 2.280 76 R HA 0.114 4.449 4.340 -0.007 0.000 0.195 76 R C -0.255 175.983 176.300 -0.103 0.000 0.935 76 R CA -0.273 55.764 56.100 -0.104 0.000 1.033 76 R CB 0.172 30.423 30.300 -0.081 0.000 0.964 76 R HN 0.141 nan 8.270 nan 0.000 0.489 77 L N 1.413 122.559 121.223 -0.128 0.000 2.500 77 L HA 0.006 4.341 4.340 -0.007 0.000 0.272 77 L C 0.725 177.535 176.870 -0.101 0.000 1.149 77 L CA 0.776 55.549 54.840 -0.113 0.000 0.897 77 L CB 0.600 42.580 42.059 -0.131 0.000 1.178 77 L HN -0.066 nan 8.230 nan 0.000 0.473 78 R N 4.345 124.807 120.500 -0.064 0.000 2.191 78 R HA 0.439 4.775 4.340 -0.007 0.000 0.196 78 R C -0.200 176.089 176.300 -0.018 0.000 0.991 78 R CA 0.226 56.300 56.100 -0.044 0.000 1.075 78 R CB 0.509 30.790 30.300 -0.030 0.000 1.040 78 R HN 0.676 nan 8.270 nan 0.000 0.526 79 I N 0.786 121.350 120.570 -0.010 0.000 2.571 79 I HA 0.316 4.482 4.170 -0.007 0.000 0.289 79 I C -1.641 174.488 176.117 0.020 0.000 1.115 79 I CA -1.004 60.305 61.300 0.014 0.000 1.045 79 I CB 2.044 40.054 38.000 0.017 0.000 1.238 79 I HN -0.273 nan 8.210 nan 0.000 0.424 80 V N 8.253 128.195 119.914 0.047 0.000 2.334 80 V HA 0.440 4.556 4.120 -0.007 0.000 0.281 80 V C 1.013 177.153 176.094 0.077 0.000 1.016 80 V CA -0.491 61.847 62.300 0.063 0.000 0.832 80 V CB 1.201 33.079 31.823 0.092 0.000 0.999 80 V HN 0.808 nan 8.190 nan 0.000 0.439 81 R N 3.316 123.850 120.500 0.056 0.000 2.115 81 R HA 0.118 4.453 4.340 -0.007 0.000 0.226 81 R C 1.604 177.945 176.300 0.068 0.000 1.100 81 R CA 0.834 56.962 56.100 0.046 0.000 0.980 81 R CB 0.025 30.339 30.300 0.023 0.000 0.875 81 R HN 1.061 nan 8.270 nan 0.000 0.445 82 G N 0.775 109.632 108.800 0.095 0.000 2.198 82 G HA2 -0.261 3.694 3.960 -0.007 0.000 0.257 82 G HA3 -0.261 3.694 3.960 -0.007 0.000 0.257 82 G C 0.623 175.583 174.900 0.099 0.000 1.042 82 G CA 0.655 45.830 45.100 0.124 0.000 0.791 82 G HN 0.295 nan 8.290 nan 0.000 0.502 83 T N -0.422 114.177 114.554 0.075 0.000 2.867 83 T HA 0.033 4.378 4.350 -0.007 0.000 0.268 83 T C 1.283 176.034 174.700 0.083 0.000 1.057 83 T CA 1.789 63.925 62.100 0.059 0.000 1.136 83 T CB 0.031 68.921 68.868 0.036 0.000 0.874 83 T HN 0.667 nan 8.240 nan 0.000 0.466 84 Q N 0.038 119.911 119.800 0.122 0.000 2.345 84 Q HA 0.684 5.019 4.340 -0.007 0.000 0.268 84 Q C -1.199 175.021 176.000 0.367 0.000 1.054 84 Q CA -0.535 55.395 55.803 0.210 0.000 0.835 84 Q CB 2.316 31.167 28.738 0.189 0.000 1.339 84 Q HN 0.270 nan 8.270 nan 0.000 0.447 85 L N 1.364 122.794 121.223 0.345 0.000 2.370 85 L HA 0.588 4.924 4.340 -0.007 0.000 0.266 85 L C -1.038 175.903 176.870 0.119 0.000 1.002 85 L CA -0.877 54.126 54.840 0.271 0.000 0.818 85 L CB 1.424 43.553 42.059 0.118 0.000 1.325 85 L HN 0.531 nan 8.230 nan 0.000 0.418 86 F N 1.115 120.915 119.950 -0.250 0.000 2.425 86 F HA 0.379 4.901 4.527 -0.008 0.000 0.331 86 F C 0.683 176.442 175.800 -0.068 0.000 1.085 86 F CA -0.167 57.582 58.000 -0.418 0.000 1.028 86 F CB 1.206 39.735 39.000 -0.785 0.000 1.177 86 F HN 0.593 nan 8.300 nan 0.000 0.487 87 E N 3.651 123.461 120.200 -0.651 0.000 2.360 87 E HA -0.284 4.061 4.350 -0.007 0.000 0.238 87 E C 0.267 176.838 176.600 -0.048 0.000 1.186 87 E CA 1.405 57.636 56.400 -0.281 0.000 0.719 87 E CB -1.326 28.362 29.700 -0.019 0.000 1.236 87 E HN 0.821 nan 8.360 nan 0.000 0.386 88 D N -2.128 118.211 120.400 -0.102 0.000 2.382 88 D HA -0.272 4.364 4.640 -0.007 0.000 0.163 88 D C 0.698 176.950 176.300 -0.080 0.000 1.469 88 D CA 1.644 55.602 54.000 -0.070 0.000 1.338 88 D CB -0.942 39.819 40.800 -0.064 0.000 1.241 88 D HN 0.512 nan 8.370 nan 0.000 0.441 89 N N -0.858 117.764 118.700 -0.130 0.000 2.116 89 N HA 0.064 4.800 4.740 -0.007 0.000 0.230 89 N C -0.821 174.392 175.510 -0.495 0.000 1.326 89 N CA 0.024 52.861 53.050 -0.355 0.000 0.867 89 N CB 0.979 39.134 38.487 -0.552 0.000 1.174 89 N HN 0.224 nan 8.380 nan 0.000 0.506 90 Y N 0.167 120.493 120.300 0.044 0.000 2.341 90 Y HA 0.518 5.064 4.550 -0.006 0.000 0.338 90 Y C 0.982 176.960 175.900 0.131 0.000 0.965 90 Y CA -0.680 57.470 58.100 0.083 0.000 1.108 90 Y CB 1.906 40.415 38.460 0.081 0.000 1.180 90 Y HN -0.069 nan 8.280 nan 0.000 0.458 91 A N 2.760 125.758 122.820 0.297 0.000 2.030 91 A HA 0.150 4.465 4.320 -0.007 0.000 0.215 91 A C -0.061 177.682 177.584 0.265 0.000 1.164 91 A CA 0.660 52.868 52.037 0.285 0.000 0.697 91 A CB 0.199 19.349 19.000 0.250 0.000 0.827 91 A HN 0.533 nan 8.150 nan 0.000 0.457 92 L N -0.642 120.723 121.223 0.235 0.000 2.376 92 L HA 0.757 5.092 4.340 -0.007 0.000 0.275 92 L C -0.656 176.237 176.870 0.038 0.000 0.987 92 L CA -0.569 54.348 54.840 0.129 0.000 0.828 92 L CB 1.563 43.693 42.059 0.118 0.000 1.249 92 L HN 0.135 nan 8.230 nan 0.000 0.409 93 A N 5.015 127.795 122.820 -0.067 0.000 2.332 93 A HA 0.766 5.081 4.320 -0.007 0.000 0.300 93 A C -1.444 176.019 177.584 -0.201 0.000 1.153 93 A CA -0.487 51.441 52.037 -0.182 0.000 0.764 93 A CB 1.440 20.263 19.000 -0.296 0.000 1.174 93 A HN 0.494 nan 8.150 nan 0.000 0.467 94 V N 4.567 124.377 119.914 -0.173 0.000 2.305 94 V HA 0.424 4.540 4.120 -0.007 0.000 0.275 94 V C -0.557 175.442 176.094 -0.157 0.000 1.020 94 V CA -0.049 62.167 62.300 -0.141 0.000 0.811 94 V CB 0.409 32.184 31.823 -0.080 0.000 1.031 94 V HN 0.750 nan 8.190 nan 0.000 0.439 95 L N 3.361 124.471 121.223 -0.187 0.000 2.385 95 L HA 0.624 4.960 4.340 -0.007 0.000 0.273 95 L C 0.082 176.770 176.870 -0.304 0.000 0.990 95 L CA -0.771 53.944 54.840 -0.208 0.000 0.821 95 L CB 1.979 43.935 42.059 -0.173 0.000 1.279 95 L HN 0.551 nan 8.230 nan 0.000 0.412 96 D N 1.403 121.633 120.400 -0.284 0.000 2.689 96 D HA -0.185 4.451 4.640 -0.007 0.000 0.237 96 D C -0.262 175.830 176.300 -0.347 0.000 1.148 96 D CA 0.598 54.378 54.000 -0.366 0.000 0.656 96 D CB -0.718 39.689 40.800 -0.655 0.000 1.050 96 D HN 0.597 nan 8.370 nan 0.000 0.426 97 N N 0.860 119.441 118.700 -0.198 0.000 2.968 97 N HA 0.334 5.069 4.740 -0.007 0.000 0.271 97 N C 1.299 176.774 175.510 -0.060 0.000 1.174 97 N CA 0.970 53.944 53.050 -0.125 0.000 1.096 97 N CB 0.971 39.405 38.487 -0.089 0.000 1.403 97 N HN 0.597 nan 8.380 nan 0.000 0.522 98 G N 1.438 110.217 108.800 -0.034 0.000 2.482 98 G HA2 -0.186 3.769 3.960 -0.007 0.000 0.214 98 G HA3 -0.186 3.769 3.960 -0.007 0.000 0.214 98 G C -1.398 173.508 174.900 0.011 0.000 1.271 98 G CA -0.671 44.435 45.100 0.010 0.000 0.944 98 G HN 0.393 nan 8.290 nan 0.000 0.568 99 D N 0.813 121.222 120.400 0.015 0.000 2.547 99 D HA 0.597 5.232 4.640 -0.007 0.000 0.231 99 D C -2.708 173.596 176.300 0.008 0.000 1.099 99 D CA -0.932 53.077 54.000 0.016 0.000 0.901 99 D CB 2.305 43.121 40.800 0.025 0.000 1.478 99 D HN 0.207 nan 8.370 nan 0.000 0.471 100 P HA 0.376 nan 4.420 nan 0.000 0.276 100 P C -0.851 176.451 177.300 0.003 0.000 1.244 100 P CA -0.560 62.538 63.100 -0.002 0.000 0.801 100 P CB 0.803 32.501 31.700 -0.003 0.000 1.006 101 L N 1.670 122.892 121.223 -0.001 0.000 2.506 101 L HA 0.476 4.811 4.340 -0.007 0.000 0.257 101 L C -0.745 176.124 176.870 -0.002 0.000 0.964 101 L CA -0.703 54.140 54.840 0.004 0.000 0.836 101 L CB 1.524 43.589 42.059 0.011 0.000 1.384 101 L HN 0.363 nan 8.230 nan 0.000 0.410 102 N N 1.252 119.952 118.700 0.001 0.000 2.381 102 N HA 0.159 4.895 4.740 -0.007 0.000 0.289 102 N C 0.204 175.715 175.510 0.002 0.000 1.288 102 N CA -0.100 52.949 53.050 -0.003 0.000 0.960 102 N CB -0.084 38.404 38.487 0.000 0.000 1.116 102 N HN 0.570 nan 8.380 nan 0.000 0.557 103 N N -1.460 117.240 118.700 -0.000 0.000 2.573 103 N HA -0.038 4.697 4.740 -0.007 0.000 0.187 103 N C -0.375 175.173 175.510 0.064 0.000 1.107 103 N CA 0.490 53.548 53.050 0.013 0.000 0.918 103 N CB -0.756 37.727 38.487 -0.008 0.000 0.966 103 N HN 0.592 nan 8.380 nan 0.000 0.448 104 T N 0.683 115.266 114.554 0.047 0.000 2.930 104 T HA 0.126 4.472 4.350 -0.007 0.000 0.306 104 T C 0.745 175.479 174.700 0.057 0.000 1.045 104 T CA -0.340 61.791 62.100 0.051 0.000 1.134 104 T CB 0.660 69.548 68.868 0.033 0.000 0.961 104 T HN 0.237 nan 8.240 nan 0.000 0.545 105 T N 1.408 115.995 114.554 0.055 0.000 2.779 105 T HA 0.305 4.651 4.350 -0.007 0.000 0.296 105 T C -2.440 172.281 174.700 0.035 0.000 0.938 105 T CA -1.723 60.406 62.100 0.047 0.000 1.119 105 T CB -0.282 68.605 68.868 0.032 0.000 0.891 105 T HN 0.254 nan 8.240 nan 0.000 0.526 106 P HA 0.095 nan 4.420 nan 0.000 0.261 106 P C -0.480 176.835 177.300 0.025 0.000 1.165 106 P CA -0.169 62.949 63.100 0.030 0.000 0.759 106 P CB 0.214 31.933 31.700 0.032 0.000 0.772 107 V N 2.847 122.774 119.914 0.023 0.000 2.481 107 V HA 0.100 4.216 4.120 -0.007 0.000 0.286 107 V C 1.891 177.997 176.094 0.021 0.000 1.042 107 V CA -0.088 62.224 62.300 0.020 0.000 0.928 107 V CB 1.036 32.870 31.823 0.018 0.000 0.986 107 V HN 0.693 nan 8.190 nan 0.000 0.462 108 T N 4.135 118.701 114.554 0.020 0.000 2.505 108 T HA -0.191 4.154 4.350 -0.007 0.000 0.259 108 T C 1.523 176.237 174.700 0.023 0.000 1.158 108 T CA 2.538 64.651 62.100 0.021 0.000 1.190 108 T CB -0.591 68.289 68.868 0.019 0.000 0.864 108 T HN 0.973 nan 8.240 nan 0.000 0.413 109 G N -1.103 107.709 108.800 0.021 0.000 3.284 109 G HA2 0.552 4.507 3.960 -0.007 0.000 0.236 109 G HA3 0.552 4.507 3.960 -0.007 0.000 0.236 109 G C 1.061 175.974 174.900 0.022 0.000 1.158 109 G CA 0.717 45.831 45.100 0.023 0.000 0.774 109 G HN 0.706 nan 8.290 nan 0.000 0.545 110 A N -0.224 122.608 122.820 0.021 0.000 1.997 110 A HA 0.516 4.831 4.320 -0.007 0.000 0.198 110 A C 1.327 178.924 177.584 0.021 0.000 1.449 110 A CA 0.246 52.295 52.037 0.020 0.000 0.908 110 A CB 0.265 19.275 19.000 0.018 0.000 0.984 110 A HN 0.173 nan 8.150 nan 0.000 0.487 111 S N 2.432 118.145 115.700 0.022 0.000 2.549 111 S HA 0.421 4.887 4.470 -0.007 0.000 0.279 111 S C -2.512 172.103 174.600 0.025 0.000 1.321 111 S CA -0.734 57.480 58.200 0.023 0.000 1.054 111 S CB 0.358 63.573 63.200 0.024 0.000 0.899 111 S HN 0.233 nan 8.310 nan 0.000 0.497 112 P HA 0.037 nan 4.420 nan 0.000 0.261 112 P C 0.307 177.623 177.300 0.027 0.000 1.165 112 P CA 0.292 63.407 63.100 0.025 0.000 0.759 112 P CB 0.091 31.804 31.700 0.021 0.000 0.772 113 G N 1.627 110.446 108.800 0.032 0.000 2.507 113 G HA2 0.605 4.561 3.960 -0.007 0.000 0.271 113 G HA3 0.605 4.561 3.960 -0.007 0.000 0.271 113 G C -0.153 174.765 174.900 0.030 0.000 1.189 113 G CA -0.058 45.063 45.100 0.035 0.000 0.859 113 G HN 0.776 nan 8.290 nan 0.000 0.542 114 G N -1.013 107.803 108.800 0.027 0.000 2.358 114 G HA2 0.456 4.411 3.960 -0.007 0.000 0.303 114 G HA3 0.456 4.411 3.960 -0.007 0.000 0.303 114 G C -1.473 173.437 174.900 0.016 0.000 1.537 114 G CA -0.896 44.213 45.100 0.016 0.000 0.928 114 G HN 0.994 nan 8.290 nan 0.000 0.656 115 L N 0.679 121.907 121.223 0.007 0.000 2.410 115 L HA 0.574 4.910 4.340 -0.007 0.000 0.273 115 L C 1.498 178.385 176.870 0.028 0.000 1.144 115 L CA 0.276 55.127 54.840 0.017 0.000 0.863 115 L CB 0.591 42.654 42.059 0.006 0.000 1.140 115 L HN 0.700 nan 8.230 nan 0.000 0.463 116 R N 2.528 123.058 120.500 0.050 0.000 2.191 116 R HA 0.221 4.556 4.340 -0.007 0.000 0.196 116 R C -0.578 175.791 176.300 0.115 0.000 0.991 116 R CA 0.347 56.487 56.100 0.066 0.000 1.075 116 R CB 0.433 30.777 30.300 0.073 0.000 1.040 116 R HN 0.759 nan 8.270 nan 0.000 0.526 117 E N 1.008 121.290 120.200 0.136 0.000 2.308 117 E HA 0.286 4.631 4.350 -0.007 0.000 0.275 117 E C -1.196 175.509 176.600 0.175 0.000 0.890 117 E CA -0.576 55.949 56.400 0.208 0.000 0.754 117 E CB 2.024 31.878 29.700 0.257 0.000 1.207 117 E HN -0.059 nan 8.360 nan 0.000 0.426 118 L N 2.808 124.185 121.223 0.256 0.000 2.261 118 L HA 0.171 4.507 4.340 -0.007 0.000 0.289 118 L C 0.091 177.068 176.870 0.178 0.000 1.059 118 L CA -0.279 54.691 54.840 0.216 0.000 0.816 118 L CB 0.711 42.971 42.059 0.336 0.000 1.191 118 L HN 0.450 nan 8.230 nan 0.000 0.431 119 Q N 6.584 126.360 119.800 -0.040 0.000 2.673 119 Q HA 0.295 4.631 4.340 -0.007 0.000 0.224 119 Q C -0.488 175.221 176.000 -0.485 0.000 1.226 119 Q CA -0.051 55.644 55.803 -0.180 0.000 1.019 119 Q CB 0.729 29.405 28.738 -0.104 0.000 1.312 119 Q HN 0.654 nan 8.270 nan 0.000 0.566 120 L N 1.683 122.237 121.223 -1.115 0.000 2.999 120 L HA 0.316 4.651 4.340 -0.007 0.000 0.263 120 L C 1.489 177.517 176.870 -1.402 0.000 1.320 120 L CA -0.150 53.950 54.840 -1.234 0.000 0.913 120 L CB 0.238 41.535 42.059 -1.271 0.000 1.296 120 L HN 0.444 nan 8.230 nan 0.000 0.546 121 R N -0.261 119.720 120.500 -0.866 0.000 2.115 121 R HA -0.062 4.274 4.340 -0.007 0.000 0.230 121 R C 1.484 177.661 176.300 -0.204 0.000 1.111 121 R CA 1.320 57.163 56.100 -0.428 0.000 0.976 121 R CB 0.270 30.458 30.300 -0.187 0.000 0.870 121 R HN 0.328 nan 8.270 nan 0.000 0.445 122 S N 0.328 115.893 115.700 -0.224 0.000 2.575 122 S HA 0.079 4.545 4.470 -0.007 0.000 0.215 122 S C -0.015 174.522 174.600 -0.105 0.000 0.966 122 S CA -0.446 57.678 58.200 -0.126 0.000 0.911 122 S CB 0.188 63.321 63.200 -0.112 0.000 0.780 122 S HN 0.154 nan 8.310 nan 0.000 0.514 123 L N 3.568 124.703 121.223 -0.147 0.000 2.433 123 L HA 0.208 4.544 4.340 -0.007 0.000 0.275 123 L C 1.144 178.001 176.870 -0.021 0.000 1.128 123 L CA 0.836 55.625 54.840 -0.086 0.000 0.875 123 L CB 0.463 42.452 42.059 -0.117 0.000 1.171 123 L HN 0.195 nan 8.230 nan 0.000 0.463 124 T N 0.001 114.551 114.554 -0.005 0.000 2.969 124 T HA 0.348 4.694 4.350 -0.007 0.000 0.258 124 T C 0.375 175.095 174.700 0.033 0.000 0.962 124 T CA -0.240 61.866 62.100 0.011 0.000 0.903 124 T CB 0.077 68.952 68.868 0.011 0.000 1.177 124 T HN 0.530 nan 8.240 nan 0.000 0.511 125 E N 0.674 120.902 120.200 0.047 0.000 2.263 125 E HA 0.562 4.907 4.350 -0.007 0.000 0.268 125 E C -1.573 175.089 176.600 0.103 0.000 0.884 125 E CA -0.598 55.857 56.400 0.092 0.000 0.766 125 E CB 2.583 32.344 29.700 0.103 0.000 1.196 125 E HN 0.349 nan 8.360 nan 0.000 0.416 126 I N 4.750 125.416 120.570 0.160 0.000 2.420 126 I HA 0.161 4.326 4.170 -0.007 0.000 0.282 126 I C 1.059 177.340 176.117 0.274 0.000 1.019 126 I CA -0.234 61.199 61.300 0.221 0.000 1.130 126 I CB 1.098 39.273 38.000 0.293 0.000 1.262 126 I HN 0.516 nan 8.210 nan 0.000 0.454 127 L N 4.091 125.412 121.223 0.163 0.000 2.072 127 L HA 0.027 4.363 4.340 -0.007 0.000 0.205 127 L C 0.689 177.624 176.870 0.108 0.000 1.079 127 L CA 1.346 56.237 54.840 0.084 0.000 0.752 127 L CB -0.235 41.805 42.059 -0.033 0.000 0.906 127 L HN 0.460 nan 8.230 nan 0.000 0.436 128 K N -0.867 119.603 120.400 0.116 0.000 2.523 128 K HA 0.592 4.908 4.320 -0.007 0.000 0.257 128 K C -0.674 175.989 176.600 0.105 0.000 0.932 128 K CA 0.290 56.629 56.287 0.086 0.000 0.812 128 K CB 2.018 34.547 32.500 0.048 0.000 1.326 128 K HN 0.147 nan 8.250 nan 0.000 0.433 129 G N 0.612 109.435 108.800 0.039 0.000 2.619 129 G HA2 0.243 4.199 3.960 -0.007 0.000 0.686 129 G HA3 0.243 4.199 3.960 -0.007 0.000 0.686 129 G C -0.165 174.769 174.900 0.056 0.000 1.256 129 G CA -0.509 44.600 45.100 0.015 0.000 0.826 129 G HN 0.838 nan 8.290 nan 0.000 0.619 130 G N -1.738 107.056 108.800 -0.010 0.000 2.671 130 G HA2 0.801 4.756 3.960 -0.007 0.000 0.275 130 G HA3 0.801 4.756 3.960 -0.007 0.000 0.275 130 G C -0.642 174.592 174.900 0.556 0.000 1.368 130 G CA -0.001 45.204 45.100 0.176 0.000 1.044 130 G HN 1.523 nan 8.290 nan 0.000 0.543 131 V N 0.343 120.583 119.914 0.544 0.000 2.444 131 V HA 0.447 4.563 4.120 -0.007 0.000 0.294 131 V C -0.950 175.115 176.094 -0.049 0.000 1.022 131 V CA -0.545 61.863 62.300 0.179 0.000 0.850 131 V CB 1.306 33.022 31.823 -0.178 0.000 0.992 131 V HN 0.532 nan 8.190 nan 0.000 0.426 132 L N 7.367 128.425 121.223 -0.275 0.000 2.319 132 L HA 0.682 5.017 4.340 -0.007 0.000 0.281 132 L C -0.760 175.907 176.870 -0.339 0.000 1.005 132 L CA 0.153 54.667 54.840 -0.543 0.000 0.828 132 L CB 1.121 42.593 42.059 -0.980 0.000 1.227 132 L HN 0.571 nan 8.230 nan 0.000 0.415 133 I N 5.418 125.811 120.570 -0.295 0.000 2.476 133 I HA 0.437 4.602 4.170 -0.007 0.000 0.281 133 I C -0.878 175.139 176.117 -0.166 0.000 1.040 133 I CA -0.417 60.756 61.300 -0.211 0.000 1.094 133 I CB 1.342 39.221 38.000 -0.203 0.000 1.219 133 I HN 0.477 nan 8.210 nan 0.000 0.450 134 Q N 5.838 125.550 119.800 -0.147 0.000 2.289 134 Q HA 0.499 4.834 4.340 -0.007 0.000 0.270 134 Q C -0.617 175.318 176.000 -0.108 0.000 1.038 134 Q CA -0.863 54.868 55.803 -0.120 0.000 0.812 134 Q CB 2.950 31.613 28.738 -0.124 0.000 1.300 134 Q HN 0.547 nan 8.270 nan 0.000 0.427 135 R N 1.504 121.952 120.500 -0.086 0.000 3.246 135 R HA -0.110 4.226 4.340 -0.007 0.000 0.260 135 R C -0.753 175.496 176.300 -0.085 0.000 1.034 135 R CA 0.272 56.324 56.100 -0.079 0.000 0.691 135 R CB -1.425 28.826 30.300 -0.081 0.000 1.186 135 R HN 0.542 nan 8.270 nan 0.000 0.416 136 N N 0.622 119.280 118.700 -0.070 0.000 2.626 136 N HA 0.152 4.887 4.740 -0.007 0.000 0.249 136 N C -2.075 173.409 175.510 -0.044 0.000 1.021 136 N CA -1.527 51.487 53.050 -0.060 0.000 0.886 136 N CB 1.848 40.304 38.487 -0.052 0.000 1.149 136 N HN -0.069 nan 8.380 nan 0.000 0.517 137 P HA -0.128 nan 4.420 nan 0.000 0.215 137 P C 0.806 178.088 177.300 -0.031 0.000 1.153 137 P CA 1.523 64.605 63.100 -0.031 0.000 0.853 137 P CB 0.481 32.168 31.700 -0.021 0.000 0.788 138 Q N -1.673 118.113 119.800 -0.023 0.000 2.282 138 Q HA 0.142 4.478 4.340 -0.007 0.000 0.206 138 Q C 0.207 176.194 176.000 -0.022 0.000 0.878 138 Q CA -0.479 55.313 55.803 -0.018 0.000 0.944 138 Q CB 0.037 28.775 28.738 0.001 0.000 1.100 138 Q HN 0.161 nan 8.270 nan 0.000 0.509 139 L N 0.713 121.921 121.223 -0.024 0.000 2.367 139 L HA 0.142 4.477 4.340 -0.007 0.000 0.275 139 L C -0.770 176.060 176.870 -0.067 0.000 1.129 139 L CA 0.242 55.076 54.840 -0.011 0.000 0.839 139 L CB 0.706 42.771 42.059 0.009 0.000 1.133 139 L HN 0.054 nan 8.230 nan 0.000 0.453 140 c N 3.364 121.902 118.600 -0.102 0.000 2.719 140 c HA 0.522 5.087 4.570 -0.007 0.000 0.327 140 c C 0.005 173.971 174.090 -0.206 0.000 1.238 140 c CA -0.364 55.746 56.329 -0.365 0.000 1.727 140 c CB 0.991 42.997 42.510 -0.840 0.000 2.256 140 c HN 0.961 nan 8.230 nan 0.000 0.489 141 Y N -1.132 119.172 120.300 0.006 0.000 4.936 141 Y HA -0.321 4.227 4.550 -0.003 0.000 0.260 141 Y C 1.604 177.454 175.900 -0.083 0.000 0.928 141 Y CA 0.832 58.901 58.100 -0.052 0.000 1.869 141 Y CB -1.920 36.504 38.460 -0.060 0.000 1.344 141 Y HN 0.737 nan 8.280 nan 0.000 0.521 142 Q N 1.166 121.047 119.800 0.135 0.000 2.079 142 Q HA -0.127 4.209 4.340 -0.007 0.000 0.200 142 Q C 1.538 177.702 176.000 0.273 0.000 0.974 142 Q CA 1.768 57.737 55.803 0.277 0.000 0.840 142 Q CB -0.318 28.586 28.738 0.276 0.000 0.898 142 Q HN 0.698 nan 8.270 nan 0.000 0.430 143 D N -0.079 120.401 120.400 0.133 0.000 2.352 143 D HA -0.070 4.566 4.640 -0.007 0.000 0.232 143 D C 1.078 177.395 176.300 0.027 0.000 1.055 143 D CA 1.109 55.172 54.000 0.105 0.000 0.891 143 D CB -0.341 40.489 40.800 0.049 0.000 0.897 143 D HN 0.410 nan 8.370 nan 0.000 0.529 144 T N -2.526 112.004 114.554 -0.040 0.000 3.022 144 T HA 0.156 4.501 4.350 -0.007 0.000 0.250 144 T C 0.875 175.405 174.700 -0.284 0.000 1.060 144 T CA -0.417 61.612 62.100 -0.117 0.000 1.013 144 T CB 0.067 68.887 68.868 -0.080 0.000 0.982 144 T HN -0.074 nan 8.240 nan 0.000 0.508 145 I N 2.588 122.889 120.570 -0.448 0.000 2.441 145 I HA 0.325 4.491 4.170 -0.007 0.000 0.287 145 I C 0.081 175.743 176.117 -0.759 0.000 1.049 145 I CA -1.532 59.234 61.300 -0.891 0.000 1.381 145 I CB 0.937 37.918 38.000 -1.698 0.000 1.409 145 I HN 0.194 nan 8.210 nan 0.000 0.523 146 L N 7.484 128.359 121.223 -0.581 0.000 2.387 146 L HA 0.188 4.524 4.340 -0.007 0.000 0.267 146 L C 0.272 176.972 176.870 -0.283 0.000 1.197 146 L CA 0.129 54.789 54.840 -0.300 0.000 1.070 146 L CB -0.327 41.625 42.059 -0.177 0.000 1.349 146 L HN 0.521 nan 8.230 nan 0.000 0.422 147 W N 1.798 123.059 121.300 -0.064 0.000 2.363 147 W HA -0.196 4.458 4.660 -0.010 0.000 0.296 147 W C 2.056 178.448 176.519 -0.211 0.000 1.212 147 W CA 1.298 58.556 57.345 -0.145 0.000 1.260 147 W CB -0.173 29.259 29.460 -0.046 0.000 1.131 147 W HN 0.535 nan 8.180 nan 0.000 0.530 148 K N -0.194 120.364 120.400 0.264 0.000 2.362 148 K HA -0.107 4.209 4.320 -0.007 0.000 0.200 148 K C 1.064 177.782 176.600 0.197 0.000 1.046 148 K CA 1.903 58.407 56.287 0.363 0.000 0.952 148 K CB -0.389 32.288 32.500 0.295 0.000 0.753 148 K HN -0.014 nan 8.250 nan 0.000 0.466 149 D N 0.967 121.401 120.400 0.057 0.000 2.183 149 D HA 0.018 4.653 4.640 -0.007 0.000 0.203 149 D C 1.617 177.916 176.300 -0.001 0.000 0.969 149 D CA 0.801 54.813 54.000 0.019 0.000 0.842 149 D CB 0.064 40.848 40.800 -0.028 0.000 0.957 149 D HN 0.257 nan 8.370 nan 0.000 0.484 150 I N -0.361 120.156 120.570 -0.089 0.000 2.500 150 I HA -0.081 4.084 4.170 -0.007 0.000 0.252 150 I C 0.333 176.419 176.117 -0.052 0.000 1.142 150 I CA 0.079 61.314 61.300 -0.107 0.000 1.451 150 I CB -0.043 37.868 38.000 -0.148 0.000 1.093 150 I HN -0.142 nan 8.210 nan 0.000 0.430 151 F N 1.084 121.128 119.950 0.157 0.000 2.518 151 F HA 0.028 4.550 4.527 -0.008 0.000 0.359 151 F C 1.271 177.151 175.800 0.133 0.000 1.118 151 F CA -0.086 58.005 58.000 0.150 0.000 1.287 151 F CB -0.001 39.079 39.000 0.133 0.000 1.132 151 F HN 0.064 nan 8.300 nan 0.000 0.587 152 H N 4.262 123.490 119.070 0.264 0.000 2.771 152 H HA 0.025 4.576 4.556 -0.008 0.000 0.364 152 H C 0.881 176.289 175.328 0.133 0.000 1.133 152 H CA -0.063 56.078 56.048 0.154 0.000 1.423 152 H CB 1.152 30.984 29.762 0.118 0.000 1.425 152 H HN 0.758 nan 8.280 nan 0.000 0.606 153 K N 2.716 122.860 120.400 -0.426 0.000 2.103 153 K HA -0.168 4.148 4.320 -0.007 0.000 0.207 153 K C 0.949 177.538 176.600 -0.018 0.000 1.048 153 K CA 1.805 57.972 56.287 -0.200 0.000 0.930 153 K CB 0.066 32.405 32.500 -0.268 0.000 0.716 153 K HN 0.382 nan 8.250 nan 0.000 0.444 154 N N 1.025 119.817 118.700 0.154 0.000 2.461 154 N HA -0.051 4.684 4.740 -0.007 0.000 0.188 154 N C -0.247 175.364 175.510 0.167 0.000 1.134 154 N CA 0.135 53.311 53.050 0.211 0.000 0.878 154 N CB -0.260 38.397 38.487 0.284 0.000 0.972 154 N HN 0.215 nan 8.380 nan 0.000 0.456 155 N N 2.041 120.853 118.700 0.187 0.000 2.423 155 N HA -0.061 4.674 4.740 -0.007 0.000 0.275 155 N C 0.602 176.108 175.510 -0.007 0.000 1.283 155 N CA 0.277 53.381 53.050 0.091 0.000 0.932 155 N CB 0.483 39.039 38.487 0.116 0.000 1.185 155 N HN 0.124 nan 8.380 nan 0.000 0.483 156 Q N 3.045 122.833 119.800 -0.020 0.000 2.432 156 Q HA 0.066 4.401 4.340 -0.007 0.000 0.205 156 Q C 0.389 176.328 176.000 -0.101 0.000 0.945 156 Q CA 0.612 56.386 55.803 -0.048 0.000 0.924 156 Q CB 0.486 29.206 28.738 -0.030 0.000 1.016 156 Q HN 0.624 nan 8.270 nan 0.000 0.503 157 L N 0.509 121.648 121.223 -0.139 0.000 3.168 157 L HA 0.388 4.724 4.340 -0.007 0.000 0.277 157 L C 0.204 176.862 176.870 -0.354 0.000 1.308 157 L CA -0.506 54.208 54.840 -0.211 0.000 0.976 157 L CB 0.632 42.579 42.059 -0.186 0.000 1.383 157 L HN -0.160 nan 8.230 nan 0.000 0.572 158 A N 1.397 123.943 122.820 -0.456 0.000 3.046 158 A HA 0.360 4.675 4.320 -0.007 0.000 0.259 158 A C 0.402 177.496 177.584 -0.815 0.000 1.843 158 A CA -0.073 51.357 52.037 -1.012 0.000 1.451 158 A CB -0.817 17.712 19.000 -0.785 0.000 1.025 158 A HN 0.404 nan 8.150 nan 0.000 0.625 159 L N 0.084 120.996 121.223 -0.518 0.000 2.375 159 L HA 0.421 4.756 4.340 -0.007 0.000 0.271 159 L C 0.314 177.226 176.870 0.071 0.000 1.107 159 L CA -0.208 54.526 54.840 -0.177 0.000 0.806 159 L CB 1.345 43.307 42.059 -0.162 0.000 1.146 159 L HN 0.200 nan 8.230 nan 0.000 0.447 160 T N 3.911 118.540 114.554 0.126 0.000 2.864 160 T HA 0.442 4.788 4.350 -0.007 0.000 0.299 160 T C -0.449 174.296 174.700 0.075 0.000 1.011 160 T CA -0.271 61.911 62.100 0.137 0.000 0.975 160 T CB 0.862 69.827 68.868 0.163 0.000 0.962 160 T HN 0.355 nan 8.240 nan 0.000 0.448 161 L N 5.581 126.820 121.223 0.026 0.000 2.462 161 L HA 0.577 4.912 4.340 -0.007 0.000 0.255 161 L C -1.266 175.524 176.870 -0.134 0.000 1.076 161 L CA -0.465 54.354 54.840 -0.035 0.000 0.920 161 L CB 0.381 42.427 42.059 -0.022 0.000 1.214 161 L HN 0.616 nan 8.230 nan 0.000 0.472 162 I N 1.878 122.380 120.570 -0.113 0.000 2.389 162 I HA 0.250 4.416 4.170 -0.007 0.000 0.288 162 I C -0.465 175.605 176.117 -0.078 0.000 0.999 162 I CA -0.551 60.666 61.300 -0.138 0.000 1.129 162 I CB 2.022 39.915 38.000 -0.178 0.000 1.288 162 I HN 0.349 nan 8.210 nan 0.000 0.444 163 D N 3.934 124.284 120.400 -0.083 0.000 2.277 163 D HA 0.189 4.824 4.640 -0.007 0.000 0.249 163 D C 0.872 177.145 176.300 -0.045 0.000 1.134 163 D CA -0.154 53.811 54.000 -0.059 0.000 0.863 163 D CB 1.309 42.069 40.800 -0.067 0.000 1.143 163 D HN 0.636 nan 8.370 nan 0.000 0.458 164 T N -0.061 114.472 114.554 -0.034 0.000 3.044 164 T HA 0.179 4.525 4.350 -0.007 0.000 0.260 164 T C 0.464 175.140 174.700 -0.041 0.000 1.019 164 T CA -0.652 61.429 62.100 -0.032 0.000 0.921 164 T CB -0.231 68.624 68.868 -0.021 0.000 1.053 164 T HN 0.156 nan 8.240 nan 0.000 0.533 165 N N 2.804 121.480 118.700 -0.040 0.000 2.458 165 N HA 0.327 5.063 4.740 -0.007 0.000 0.258 165 N C -0.150 175.333 175.510 -0.046 0.000 1.219 165 N CA 0.285 53.311 53.050 -0.040 0.000 0.902 165 N CB 0.465 38.931 38.487 -0.035 0.000 1.076 165 N HN 0.491 nan 8.380 nan 0.000 0.455 166 R N -0.435 120.036 120.500 -0.048 0.000 2.707 166 R HA 0.237 4.573 4.340 -0.007 0.000 0.272 166 R C 0.547 176.820 176.300 -0.045 0.000 1.011 166 R CA -0.542 55.527 56.100 -0.053 0.000 0.893 166 R CB 1.292 31.549 30.300 -0.073 0.000 1.233 166 R HN 0.660 nan 8.270 nan 0.000 0.464 167 S N 0.762 116.438 115.700 -0.040 0.000 2.503 167 S HA 0.030 4.495 4.470 -0.007 0.000 0.217 167 S C 0.633 175.210 174.600 -0.038 0.000 0.999 167 S CA -0.136 58.045 58.200 -0.032 0.000 0.914 167 S CB -0.014 63.173 63.200 -0.021 0.000 0.782 167 S HN 0.631 nan 8.310 nan 0.000 0.520 168 R N 0.298 120.768 120.500 -0.051 0.000 2.854 168 R HA 0.832 5.168 4.340 -0.007 0.000 0.271 168 R C -0.881 175.356 176.300 -0.104 0.000 0.996 168 R CA -0.768 55.294 56.100 -0.064 0.000 0.961 168 R CB 1.325 31.596 30.300 -0.048 0.000 1.182 168 R HN 0.044 nan 8.270 nan 0.000 0.479 169 A N 1.576 124.314 122.820 -0.136 0.000 2.327 169 A HA 0.432 4.747 4.320 -0.007 0.000 0.283 169 A C -0.337 177.078 177.584 -0.282 0.000 1.127 169 A CA -0.761 51.163 52.037 -0.188 0.000 0.810 169 A CB 0.463 19.353 19.000 -0.183 0.000 1.066 169 A HN 0.815 nan 8.150 nan 0.000 0.492 170 c N 3.249 121.690 118.600 -0.266 0.000 2.415 170 c HA 0.366 4.931 4.570 -0.007 0.000 0.369 170 c C 0.489 174.450 174.090 -0.216 0.000 1.279 170 c CA -0.637 55.513 56.329 -0.299 0.000 1.886 170 c CB -1.092 41.175 42.510 -0.405 0.000 2.468 170 c HN 0.776 nan 8.230 nan 0.000 0.553 171 H N 2.685 121.776 119.070 0.034 0.000 2.683 171 H HA 0.173 4.727 4.556 -0.003 0.000 0.339 171 H C -1.967 173.472 175.328 0.185 0.000 1.081 171 H CA -1.041 55.066 56.048 0.098 0.000 1.432 171 H CB 0.214 30.040 29.762 0.106 0.000 1.462 171 H HN 0.445 nan 8.280 nan 0.000 0.557 172 P HA -0.081 nan 4.420 nan 0.000 0.266 172 P C 0.146 177.539 177.300 0.156 0.000 1.193 172 P CA -0.037 63.166 63.100 0.172 0.000 0.770 172 P CB 0.474 32.234 31.700 0.100 0.000 0.836 173 c N 1.364 120.017 118.600 0.089 0.000 2.801 173 c HA 0.077 4.643 4.570 -0.007 0.000 0.376 173 c C 1.532 175.604 174.090 -0.029 0.000 1.323 173 c CA -0.015 56.288 56.329 -0.042 0.000 2.170 173 c CB -0.430 42.018 42.510 -0.103 0.000 2.650 173 c HN 0.608 nan 8.230 nan 0.000 0.736 174 S N 1.692 117.354 115.700 -0.064 0.000 2.552 174 S HA 0.066 4.532 4.470 -0.007 0.000 0.289 174 S C -1.344 173.234 174.600 -0.037 0.000 1.304 174 S CA -0.670 57.504 58.200 -0.044 0.000 1.063 174 S CB 0.389 63.558 63.200 -0.052 0.000 0.848 174 S HN 0.580 nan 8.310 nan 0.000 0.499 175 P HA -0.026 nan 4.420 nan 0.000 0.228 175 P C 1.001 178.286 177.300 -0.025 0.000 1.151 175 P CA 0.789 63.876 63.100 -0.020 0.000 0.770 175 P CB 0.094 31.786 31.700 -0.014 0.000 0.786 176 M N -1.924 117.658 119.600 -0.029 0.000 2.659 176 M HA 0.002 4.478 4.480 -0.007 0.000 0.243 176 M C 0.639 176.919 176.300 -0.034 0.000 1.111 176 M CA 0.219 55.502 55.300 -0.028 0.000 1.070 176 M CB -1.358 31.226 32.600 -0.027 0.000 1.525 176 M HN -0.013 nan 8.290 nan 0.000 0.517 182 c N -1.981 116.422 118.600 -0.329 0.000 2.614 182 c HA 0.740 5.305 4.570 -0.007 0.000 0.320 182 c C 0.965 174.793 174.090 -0.436 0.000 1.200 182 c CA -0.739 55.387 56.329 -0.338 0.000 1.700 182 c CB 1.385 43.700 42.510 -0.324 0.000 2.275 182 c HN 0.830 nan 8.230 nan 0.000 0.492 183 W N 1.989 123.162 121.300 -0.212 0.000 2.872 183 W HA 0.467 5.123 4.660 -0.007 0.000 0.266 183 W C 1.252 177.693 176.519 -0.131 0.000 1.276 183 W CA 0.881 58.161 57.345 -0.108 0.000 1.471 183 W CB 0.255 29.668 29.460 -0.079 0.000 1.071 183 W HN 1.184 nan 8.180 nan 0.000 0.619 184 G N -0.069 108.633 108.800 -0.163 0.000 2.649 184 G HA2 0.233 4.188 3.960 -0.007 0.000 0.290 184 G HA3 0.233 4.188 3.960 -0.007 0.000 0.290 184 G C -0.192 174.451 174.900 -0.430 0.000 1.426 184 G CA -0.584 44.382 45.100 -0.225 0.000 0.794 184 G HN 0.121 nan 8.290 nan 0.000 0.483 185 E N -0.533 119.542 120.200 -0.209 0.000 2.494 185 E HA 0.189 4.535 4.350 -0.007 0.000 0.193 185 E C 0.865 177.415 176.600 -0.082 0.000 1.074 185 E CA 0.137 56.456 56.400 -0.136 0.000 0.867 185 E CB 0.419 30.162 29.700 0.071 0.000 0.924 185 E HN 0.195 nan 8.360 nan 0.000 0.502 186 S N -0.096 115.557 115.700 -0.078 0.000 2.713 186 S HA 0.200 4.665 4.470 -0.007 0.000 0.283 186 S C 0.970 175.537 174.600 -0.056 0.000 1.161 186 S CA -0.478 57.692 58.200 -0.051 0.000 0.999 186 S CB 1.572 64.753 63.200 -0.032 0.000 1.039 186 S HN 0.180 nan 8.310 nan 0.000 0.548 187 S N 1.604 117.279 115.700 -0.041 0.000 2.423 187 S HA -0.025 4.440 4.470 -0.007 0.000 0.231 187 S C 1.077 175.658 174.600 -0.031 0.000 1.014 187 S CA 0.710 58.888 58.200 -0.036 0.000 0.965 187 S CB -0.232 62.950 63.200 -0.028 0.000 0.785 187 S HN 0.732 nan 8.310 nan 0.000 0.495 188 E N 1.176 121.359 120.200 -0.028 0.000 2.476 188 E HA 0.068 4.414 4.350 -0.007 0.000 0.191 188 E C -0.165 176.426 176.600 -0.015 0.000 1.064 188 E CA 0.308 56.694 56.400 -0.024 0.000 0.866 188 E CB -0.067 29.618 29.700 -0.026 0.000 0.952 188 E HN 0.439 nan 8.360 nan 0.000 0.492 189 D N 0.110 120.504 120.400 -0.011 0.000 2.501 189 D HA 0.071 4.707 4.640 -0.007 0.000 0.224 189 D C -0.003 176.346 176.300 0.081 0.000 1.202 189 D CA -0.160 53.859 54.000 0.031 0.000 0.829 189 D CB -0.014 40.784 40.800 -0.004 0.000 1.023 189 D HN 0.047 nan 8.370 nan 0.000 0.499 190 c N 1.370 119.991 118.600 0.035 0.000 2.652 190 c HA 0.230 4.795 4.570 -0.007 0.000 0.412 190 c C 1.150 175.312 174.090 0.120 0.000 1.294 190 c CA -0.799 55.541 56.329 0.020 0.000 2.127 190 c CB 0.605 43.104 42.510 -0.019 0.000 2.691 190 c HN 0.306 nan 8.230 nan 0.000 0.615 191 Q N 0.000 119.837 119.800 0.062 0.000 2.315 191 Q HA 0.000 4.335 4.340 -0.007 0.000 0.214 191 Q CA 0.000 55.889 55.803 0.143 0.000 1.022 191 Q CB 0.000 28.699 28.738 -0.064 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481