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 1kms_1_A DATA FIRST_RESID 2 DATA SEQUENCE GSLNCIVAVS QNMGIGKNGD LPWPPLRNEF RYFQRMTTTS SVEGKQNLVI DATA SEQUENCE MGKKTWFSIP EKNRPLKGRI NLVLSRELKE PPQGAHFLSR SLDDALKLTE DATA SEQUENCE QPELANKVDM VWIVGGSSVY KEAMNHPGHL KLFVTRIMQD FESDTFFPEI DATA SEQUENCE DLEKYKLLPE YPGVLSDVQE EKGIKYKFEV YEKND 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 175.056 174.900 0.260 0.000 0.946 2 G CA 0.000 nan 45.100 nan 0.000 0.502 3 S N -2.293 113.527 115.700 0.199 0.000 1.325 3 S HA -0.162 4.306 4.470 -0.005 0.000 0.251 3 S C 0.319 174.882 174.600 -0.062 0.000 0.686 3 S CA 0.837 59.085 58.200 0.081 0.000 1.070 3 S CB -1.898 61.367 63.200 0.107 0.000 1.140 3 S HN 1.296 nan 8.310 nan 0.000 0.492 4 L N 2.779 123.939 121.223 -0.105 0.000 2.395 4 L HA 0.542 4.879 4.340 -0.005 0.000 0.269 4 L C 0.022 176.766 176.870 -0.210 0.000 1.133 4 L CA -0.519 54.188 54.840 -0.221 0.000 0.812 4 L CB 0.545 42.410 42.059 -0.323 0.000 1.125 4 L HN 0.406 nan 8.230 nan 0.000 0.452 5 N N 1.241 119.740 118.700 -0.335 0.000 2.354 5 N HA 0.340 5.077 4.740 -0.005 0.000 0.287 5 N C -1.293 174.191 175.510 -0.043 0.000 1.016 5 N CA -0.458 52.378 53.050 -0.358 0.000 0.871 5 N CB 2.051 39.766 38.487 -1.286 0.000 1.299 5 N HN 0.458 nan 8.380 nan 0.000 0.482 6 C N 2.018 121.447 119.300 0.216 0.000 2.358 6 C HA 0.633 5.091 4.460 -0.005 0.000 0.342 6 C C 0.625 175.951 174.990 0.560 0.000 1.234 6 C CA -0.700 58.574 59.018 0.427 0.000 1.969 6 C CB 0.148 28.142 27.740 0.425 0.000 2.346 6 C HN 0.683 nan 8.230 nan 0.000 0.525 7 I N 2.683 123.630 120.570 0.629 0.000 2.569 7 I HA 0.796 4.963 4.170 -0.005 0.000 0.290 7 I C -1.144 175.228 176.117 0.425 0.000 1.088 7 I CA -0.147 61.480 61.300 0.546 0.000 1.047 7 I CB 1.377 39.691 38.000 0.525 0.000 1.237 7 I HN 0.506 nan 8.210 nan 0.000 0.421 8 V N 6.299 126.333 119.914 0.199 0.000 3.178 8 V HA 0.892 5.009 4.120 -0.005 0.000 0.302 8 V C -1.308 174.814 176.094 0.047 0.000 1.262 8 V CA -0.226 62.099 62.300 0.043 0.000 1.030 8 V CB 2.256 33.772 31.823 -0.511 0.000 1.074 8 V HN 0.871 nan 8.190 nan 0.000 0.438 9 A N 3.838 126.715 122.820 0.094 0.000 2.331 9 A HA 0.904 5.222 4.320 -0.005 0.000 0.320 9 A C -0.883 176.767 177.584 0.110 0.000 1.138 9 A CA -0.175 51.893 52.037 0.052 0.000 0.790 9 A CB 1.536 20.578 19.000 0.071 0.000 1.206 9 A HN 1.857 nan 8.150 nan 0.000 0.470 10 V N 0.522 120.408 119.914 -0.047 0.000 2.789 10 V HA 0.829 4.947 4.120 -0.005 0.000 0.311 10 V C 0.201 176.303 176.094 0.013 0.000 1.073 10 V CA -0.331 62.011 62.300 0.070 0.000 0.921 10 V CB 1.033 32.853 31.823 -0.004 0.000 1.009 10 V HN 1.119 nan 8.190 nan 0.000 0.426 11 S N 1.938 117.773 115.700 0.225 0.000 2.617 11 S HA 0.164 4.631 4.470 -0.005 0.000 0.259 11 S C 1.132 175.832 174.600 0.167 0.000 1.301 11 S CA 0.800 59.144 58.200 0.240 0.000 0.984 11 S CB 1.274 64.771 63.200 0.495 0.000 0.954 11 S HN 1.075 nan 8.310 nan 0.000 0.572 12 Q N 1.071 120.955 119.800 0.140 0.000 2.170 12 Q HA -0.146 4.191 4.340 -0.005 0.000 0.203 12 Q C 1.176 177.253 176.000 0.128 0.000 0.976 12 Q CA 1.920 57.781 55.803 0.096 0.000 0.858 12 Q CB -0.309 28.464 28.738 0.058 0.000 0.907 12 Q HN 0.840 nan 8.270 nan 0.000 0.433 13 N N -0.496 118.313 118.700 0.182 0.000 2.362 13 N HA -0.033 4.704 4.740 -0.005 0.000 0.204 13 N C -0.160 175.557 175.510 0.346 0.000 1.166 13 N CA 0.391 53.576 53.050 0.226 0.000 0.831 13 N CB 0.399 39.028 38.487 0.237 0.000 1.008 13 N HN 0.251 nan 8.380 nan 0.000 0.472 14 M N -1.866 117.917 119.600 0.305 0.000 2.939 14 M HA -0.115 4.363 4.480 -0.005 0.000 0.202 14 M C 0.435 176.984 176.300 0.416 0.000 0.592 14 M CA 0.624 56.139 55.300 0.358 0.000 0.749 14 M CB -2.320 30.489 32.600 0.348 0.000 2.692 14 M HN 0.354 nan 8.290 nan 0.000 0.382 15 G N 1.095 110.061 108.800 0.276 0.000 2.432 15 G HA2 0.546 4.503 3.960 -0.005 0.000 0.257 15 G HA3 0.546 4.503 3.960 -0.005 0.000 0.257 15 G C 1.025 175.963 174.900 0.063 0.000 1.238 15 G CA -0.049 44.996 45.100 -0.091 0.000 0.838 15 G HN 0.694 nan 8.290 nan 0.000 0.547 16 I N -0.316 120.197 120.570 -0.096 0.000 4.312 16 I HA 0.531 4.698 4.170 -0.005 0.000 0.324 16 I C 0.705 176.667 176.117 -0.260 0.000 1.298 16 I CA -0.131 61.158 61.300 -0.018 0.000 1.231 16 I CB 0.945 39.034 38.000 0.147 0.000 1.152 16 I HN 0.546 nan 8.210 nan 0.000 0.421 17 G N 1.258 109.871 108.800 -0.311 0.000 2.704 17 G HA2 0.625 4.582 3.960 -0.005 0.000 0.293 17 G HA3 0.625 4.582 3.960 -0.005 0.000 0.293 17 G C -2.066 172.664 174.900 -0.284 0.000 1.421 17 G CA -0.585 44.331 45.100 -0.308 0.000 0.870 17 G HN 0.073 nan 8.290 nan 0.000 0.492 18 K N 0.666 120.922 120.400 -0.240 0.000 2.588 18 K HA 0.431 4.748 4.320 -0.005 0.000 0.250 18 K C 0.171 176.698 176.600 -0.123 0.000 0.972 18 K CA -0.616 55.574 56.287 -0.162 0.000 0.821 18 K CB 0.598 33.010 32.500 -0.147 0.000 1.249 18 K HN 0.401 nan 8.250 nan 0.000 0.442 19 N N 3.191 121.843 118.700 -0.078 0.000 2.721 19 N HA -0.215 4.522 4.740 -0.005 0.000 0.249 19 N C 0.485 175.955 175.510 -0.066 0.000 1.072 19 N CA 1.858 54.873 53.050 -0.058 0.000 0.710 19 N CB -1.197 37.261 38.487 -0.049 0.000 0.993 19 N HN 1.185 nan 8.380 nan 0.000 0.547 20 G N -1.775 106.982 108.800 -0.072 0.000 2.179 20 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.260 20 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.260 20 G C -0.195 174.650 174.900 -0.091 0.000 0.977 20 G CA 0.734 45.797 45.100 -0.063 0.000 0.641 20 G HN 0.542 nan 8.290 nan 0.000 0.533 21 D N -0.914 119.405 120.400 -0.135 0.000 2.687 21 D HA 0.600 5.237 4.640 -0.005 0.000 0.264 21 D C 0.799 176.924 176.300 -0.292 0.000 1.091 21 D CA -0.687 53.206 54.000 -0.178 0.000 1.123 21 D CB 0.898 41.607 40.800 -0.152 0.000 1.407 21 D HN 0.135 nan 8.370 nan 0.000 0.591 22 L N 1.188 122.176 121.223 -0.393 0.000 2.452 22 L HA 0.160 4.497 4.340 -0.005 0.000 0.267 22 L C -1.369 174.996 176.870 -0.843 0.000 1.188 22 L CA -1.167 53.217 54.840 -0.761 0.000 0.821 22 L CB 0.379 41.884 42.059 -0.923 0.000 1.102 22 L HN 0.185 nan 8.230 nan 0.000 0.470 23 P HA -0.067 nan 4.420 nan 0.000 0.225 23 P C -0.910 175.992 177.300 -0.663 0.000 1.156 23 P CA 0.668 63.363 63.100 -0.675 0.000 0.787 23 P CB 0.120 31.540 31.700 -0.467 0.000 0.802 24 W N -0.096 120.788 121.300 -0.694 0.000 2.578 24 W HA 0.620 5.279 4.660 -0.003 0.000 0.353 24 W C -2.420 173.873 176.519 -0.376 0.000 1.088 24 W CA -3.080 53.739 57.345 -0.876 0.000 1.235 24 W CB -1.177 27.625 29.460 -1.098 0.000 1.362 24 W HN -0.309 nan 8.180 nan 0.000 0.592 25 P HA 0.053 nan 4.420 nan 0.000 0.268 25 P C -2.134 175.186 177.300 0.033 0.000 1.208 25 P CA -0.699 62.407 63.100 0.009 0.000 0.777 25 P CB -0.086 31.641 31.700 0.045 0.000 0.875 26 P HA 0.126 nan 4.420 nan 0.000 0.268 26 P C -0.543 176.633 177.300 -0.206 0.000 1.204 26 P CA 0.519 63.580 63.100 -0.066 0.000 0.768 26 P CB 0.369 32.127 31.700 0.097 0.000 0.842 27 L N 4.433 125.355 121.223 -0.501 0.000 2.337 27 L HA 0.381 4.719 4.340 -0.005 0.000 0.269 27 L C 1.964 178.495 176.870 -0.565 0.000 1.018 27 L CA -0.621 53.959 54.840 -0.433 0.000 0.876 27 L CB 1.027 42.793 42.059 -0.488 0.000 1.236 27 L HN 0.379 nan 8.230 nan 0.000 0.436 28 R N 0.593 120.943 120.500 -0.250 0.000 2.115 28 R HA -0.075 4.262 4.340 -0.005 0.000 0.230 28 R C 0.942 177.263 176.300 0.034 0.000 1.111 28 R CA 1.056 57.115 56.100 -0.068 0.000 0.976 28 R CB -0.140 30.216 30.300 0.094 0.000 0.870 28 R HN 0.473 nan 8.270 nan 0.000 0.445 29 N N 0.904 119.639 118.700 0.058 0.000 2.331 29 N HA -0.130 4.607 4.740 -0.005 0.000 0.180 29 N C 1.499 177.163 175.510 0.256 0.000 1.019 29 N CA 0.881 54.039 53.050 0.181 0.000 0.881 29 N CB -0.130 38.489 38.487 0.221 0.000 0.972 29 N HN 0.351 nan 8.380 nan 0.000 0.435 30 E N 0.689 120.935 120.200 0.077 0.000 2.072 30 E HA -0.046 4.301 4.350 -0.005 0.000 0.191 30 E C 1.720 178.478 176.600 0.263 0.000 0.985 30 E CA 0.624 57.069 56.400 0.075 0.000 0.801 30 E CB -0.180 29.269 29.700 -0.420 0.000 0.750 30 E HN 0.405 nan 8.360 nan 0.000 0.452 31 F N 0.631 120.670 119.950 0.148 0.000 2.134 31 F HA -0.150 4.375 4.527 -0.003 0.000 0.299 31 F C 2.735 178.653 175.800 0.198 0.000 1.097 31 F CA 0.650 58.749 58.000 0.164 0.000 1.264 31 F CB -0.082 38.973 39.000 0.091 0.000 1.001 31 F HN -0.066 nan 8.300 nan 0.000 0.479 32 R N -0.584 120.119 120.500 0.338 0.000 2.092 32 R HA -0.194 4.144 4.340 -0.005 0.000 0.231 32 R C 2.085 178.481 176.300 0.159 0.000 1.119 32 R CA 1.537 57.762 56.100 0.209 0.000 0.970 32 R CB -0.794 29.607 30.300 0.169 0.000 0.864 32 R HN 0.385 nan 8.270 nan 0.000 0.440 33 Y N 0.735 121.087 120.300 0.086 0.000 2.145 33 Y HA -0.308 4.240 4.550 -0.003 0.000 0.286 33 Y C 2.169 178.019 175.900 -0.083 0.000 1.145 33 Y CA 1.731 59.786 58.100 -0.075 0.000 1.148 33 Y CB -0.423 37.928 38.460 -0.182 0.000 0.981 33 Y HN -0.004 nan 8.280 nan 0.000 0.507 34 F N 1.300 121.205 119.950 -0.076 0.000 2.091 34 F HA -0.293 4.231 4.527 -0.005 0.000 0.299 34 F C 2.592 178.192 175.800 -0.333 0.000 1.103 34 F CA 2.338 60.207 58.000 -0.219 0.000 1.228 34 F CB -0.825 38.193 39.000 0.030 0.000 0.984 34 F HN 0.180 nan 8.300 nan 0.000 0.477 35 Q N 1.141 120.778 119.800 -0.272 0.000 2.050 35 Q HA -0.263 4.074 4.340 -0.005 0.000 0.202 35 Q C 2.545 178.278 176.000 -0.445 0.000 0.980 35 Q CA 2.096 57.677 55.803 -0.369 0.000 0.840 35 Q CB -0.574 28.113 28.738 -0.085 0.000 0.898 35 Q HN 0.563 nan 8.270 nan 0.000 0.424 36 R N -0.796 119.486 120.500 -0.363 0.000 2.073 36 R HA -0.103 4.235 4.340 -0.005 0.000 0.234 36 R C 2.353 178.352 176.300 -0.501 0.000 1.134 36 R CA 1.619 57.515 56.100 -0.341 0.000 0.952 36 R CB -0.071 30.090 30.300 -0.233 0.000 0.850 36 R HN 0.226 nan 8.270 nan 0.000 0.433 37 M N 0.369 119.506 119.600 -0.772 0.000 2.132 37 M HA -0.092 4.385 4.480 -0.005 0.000 0.263 37 M C 2.345 177.893 176.300 -1.252 0.000 1.065 37 M CA 2.147 56.877 55.300 -0.950 0.000 1.122 37 M CB -1.168 30.658 32.600 -1.290 0.000 1.365 37 M HN 0.313 nan 8.290 nan 0.000 0.411 38 T N -2.869 110.811 114.554 -1.457 0.000 3.023 38 T HA -0.029 4.319 4.350 -0.005 0.000 0.266 38 T C 1.648 175.886 174.700 -0.770 0.000 1.093 38 T CA 1.527 62.676 62.100 -1.585 0.000 1.129 38 T CB -0.713 67.296 68.868 -1.432 0.000 0.899 38 T HN 0.486 nan 8.240 nan 0.000 0.491 39 T N -0.991 113.244 114.554 -0.531 0.000 3.040 39 T HA 0.136 4.483 4.350 -0.005 0.000 0.252 39 T C 0.936 175.533 174.700 -0.171 0.000 1.064 39 T CA 0.027 61.958 62.100 -0.282 0.000 1.110 39 T CB -0.603 68.131 68.868 -0.223 0.000 0.921 39 T HN 0.275 nan 8.240 nan 0.000 0.480 40 T N 3.544 117.989 114.554 -0.183 0.000 2.779 40 T HA 0.486 4.834 4.350 -0.005 0.000 0.296 40 T C -0.390 174.304 174.700 -0.011 0.000 0.938 40 T CA -0.348 61.700 62.100 -0.086 0.000 1.119 40 T CB 0.730 69.544 68.868 -0.090 0.000 0.891 40 T HN 0.362 nan 8.240 nan 0.000 0.526 41 S N 1.575 117.277 115.700 0.003 0.000 2.513 41 S HA 0.325 4.793 4.470 -0.005 0.000 0.299 41 S C 1.301 175.914 174.600 0.020 0.000 1.087 41 S CA -1.006 57.212 58.200 0.029 0.000 1.012 41 S CB 1.811 65.026 63.200 0.026 0.000 1.044 41 S HN 0.777 nan 8.310 nan 0.000 0.485 42 S N 0.620 116.338 115.700 0.029 0.000 2.522 42 S HA 0.053 4.521 4.470 -0.005 0.000 0.227 42 S C 0.465 175.074 174.600 0.015 0.000 0.986 42 S CA -0.045 58.167 58.200 0.022 0.000 0.929 42 S CB -0.282 62.935 63.200 0.028 0.000 0.769 42 S HN 0.483 nan 8.310 nan 0.000 0.529 43 V N 4.587 124.510 119.914 0.016 0.000 2.364 43 V HA 0.286 4.403 4.120 -0.005 0.000 0.272 43 V C 0.370 176.468 176.094 0.006 0.000 1.036 43 V CA -1.072 61.234 62.300 0.011 0.000 0.880 43 V CB 1.009 32.839 31.823 0.012 0.000 0.991 43 V HN 0.525 nan 8.190 nan 0.000 0.460 44 E N 4.134 124.337 120.200 0.004 0.000 2.413 44 E HA 0.165 4.512 4.350 -0.005 0.000 0.263 44 E C 1.011 177.611 176.600 -0.000 0.000 1.015 44 E CA 0.596 56.996 56.400 0.001 0.000 0.916 44 E CB 0.751 30.451 29.700 0.001 0.000 0.947 44 E HN 1.080 nan 8.360 nan 0.000 0.440 45 G N 2.753 111.552 108.800 -0.002 0.000 2.179 45 G HA2 -0.251 3.707 3.960 -0.005 0.000 0.260 45 G HA3 -0.251 3.707 3.960 -0.005 0.000 0.260 45 G C 0.145 175.043 174.900 -0.004 0.000 0.977 45 G CA 0.536 45.633 45.100 -0.004 0.000 0.641 45 G HN 0.517 nan 8.290 nan 0.000 0.533 46 K N 0.511 120.910 120.400 -0.002 0.000 2.098 46 K HA 0.544 4.862 4.320 -0.005 0.000 0.257 46 K C 0.564 177.163 176.600 -0.003 0.000 0.999 46 K CA -0.105 56.181 56.287 -0.001 0.000 0.924 46 K CB 0.921 33.424 32.500 0.005 0.000 1.028 46 K HN 0.526 nan 8.250 nan 0.000 0.466 47 Q N 0.993 120.791 119.800 -0.003 0.000 2.387 47 Q HA 0.330 4.667 4.340 -0.005 0.000 0.273 47 Q C -0.609 175.402 176.000 0.018 0.000 1.089 47 Q CA -1.005 54.798 55.803 -0.001 0.000 0.824 47 Q CB 1.770 30.500 28.738 -0.014 0.000 1.367 47 Q HN 0.400 nan 8.270 nan 0.000 0.443 48 N N 0.927 119.648 118.700 0.035 0.000 2.483 48 N HA 0.298 5.036 4.740 -0.005 0.000 0.269 48 N C -1.065 174.496 175.510 0.085 0.000 1.209 48 N CA -0.408 52.696 53.050 0.091 0.000 0.969 48 N CB 0.647 39.237 38.487 0.172 0.000 1.173 48 N HN 0.361 nan 8.380 nan 0.000 0.475 49 L N 1.475 122.763 121.223 0.109 0.000 2.282 49 L HA 0.429 4.767 4.340 -0.005 0.000 0.288 49 L C -0.679 176.285 176.870 0.157 0.000 1.033 49 L CA -0.798 54.102 54.840 0.100 0.000 0.807 49 L CB 1.085 43.170 42.059 0.042 0.000 1.209 49 L HN 0.345 nan 8.230 nan 0.000 0.423 50 V N 3.738 123.743 119.914 0.152 0.000 2.398 50 V HA 0.615 4.733 4.120 -0.005 0.000 0.286 50 V C -0.099 176.086 176.094 0.152 0.000 1.026 50 V CA -0.620 61.786 62.300 0.176 0.000 0.868 50 V CB 1.224 33.143 31.823 0.160 0.000 0.982 50 V HN 0.661 nan 8.190 nan 0.000 0.443 51 I N 6.843 127.495 120.570 0.136 0.000 2.378 51 I HA 0.671 4.839 4.170 -0.005 0.000 0.291 51 I C 0.036 176.197 176.117 0.073 0.000 0.992 51 I CA -0.475 60.875 61.300 0.083 0.000 1.154 51 I CB 1.740 39.768 38.000 0.046 0.000 1.315 51 I HN 0.869 nan 8.210 nan 0.000 0.448 52 M N 4.164 123.796 119.600 0.052 0.000 2.569 52 M HA 0.717 5.194 4.480 -0.005 0.000 0.279 52 M C -0.496 175.810 176.300 0.010 0.000 1.253 52 M CA -0.686 54.634 55.300 0.034 0.000 0.867 52 M CB 1.928 34.585 32.600 0.096 0.000 1.727 52 M HN 0.475 nan 8.290 nan 0.000 0.467 53 G N 1.004 109.800 108.800 -0.007 0.000 2.599 53 G HA2 0.231 4.188 3.960 -0.005 0.000 0.264 53 G HA3 0.231 4.188 3.960 -0.005 0.000 0.264 53 G C 0.172 175.103 174.900 0.053 0.000 1.200 53 G CA -0.462 44.642 45.100 0.008 0.000 0.896 53 G HN 1.025 nan 8.290 nan 0.000 0.536 54 K N -0.125 120.315 120.400 0.067 0.000 2.057 54 K HA -0.086 4.231 4.320 -0.005 0.000 0.207 54 K C 2.297 179.049 176.600 0.253 0.000 1.049 54 K CA 1.364 57.731 56.287 0.133 0.000 0.931 54 K CB -0.145 32.444 32.500 0.148 0.000 0.714 54 K HN 0.476 nan 8.250 nan 0.000 0.440 55 K N -0.354 120.157 120.400 0.185 0.000 2.097 55 K HA -0.070 4.247 4.320 -0.005 0.000 0.205 55 K C 2.112 178.791 176.600 0.132 0.000 1.050 55 K CA 1.681 58.076 56.287 0.180 0.000 0.938 55 K CB -0.119 32.438 32.500 0.095 0.000 0.718 55 K HN 0.141 nan 8.250 nan 0.000 0.442 56 T N 1.077 115.681 114.554 0.082 0.000 2.708 56 T HA -0.202 4.146 4.350 -0.005 0.000 0.266 56 T C 1.223 175.945 174.700 0.036 0.000 1.037 56 T CA 1.133 63.253 62.100 0.034 0.000 1.146 56 T CB -0.299 68.579 68.868 0.016 0.000 0.865 56 T HN 0.459 nan 8.240 nan 0.000 0.435 57 W N 1.198 122.419 121.300 -0.133 0.000 2.317 57 W HA -0.200 4.458 4.660 -0.004 0.000 0.318 57 W C 1.505 177.861 176.519 -0.271 0.000 1.227 57 W CA 1.149 58.338 57.345 -0.260 0.000 1.269 57 W CB -0.714 28.482 29.460 -0.440 0.000 1.155 57 W HN 0.303 nan 8.180 nan 0.000 0.484 58 F N 1.481 121.459 119.950 0.048 0.000 2.604 58 F HA -0.159 4.365 4.527 -0.005 0.000 0.298 58 F C 2.787 178.496 175.800 -0.152 0.000 1.131 58 F CA 1.377 59.327 58.000 -0.084 0.000 1.457 58 F CB -0.365 38.673 39.000 0.063 0.000 1.095 58 F HN -0.116 nan 8.300 nan 0.000 0.574 59 S N -0.121 115.576 115.700 -0.005 0.000 2.496 59 S HA 0.063 4.530 4.470 -0.005 0.000 0.224 59 S C 0.608 175.106 174.600 -0.170 0.000 0.996 59 S CA -0.026 58.130 58.200 -0.073 0.000 0.927 59 S CB -0.677 62.479 63.200 -0.072 0.000 0.774 59 S HN 0.193 nan 8.310 nan 0.000 0.524 60 I N 3.066 123.475 120.570 -0.269 0.000 2.441 60 I HA 0.313 4.480 4.170 -0.005 0.000 0.287 60 I C -2.400 173.523 176.117 -0.323 0.000 1.049 60 I CA -2.654 58.441 61.300 -0.342 0.000 1.381 60 I CB 0.737 38.478 38.000 -0.431 0.000 1.409 60 I HN 0.001 nan 8.210 nan 0.000 0.523 61 P HA -0.007 nan 4.420 nan 0.000 0.265 61 P C 0.225 177.386 177.300 -0.232 0.000 1.187 61 P CA 0.105 63.083 63.100 -0.203 0.000 0.766 61 P CB 0.481 32.081 31.700 -0.166 0.000 0.820 62 E N 2.750 122.843 120.200 -0.179 0.000 2.171 62 E HA -0.271 4.077 4.350 -0.005 0.000 0.197 62 E C 1.619 178.129 176.600 -0.150 0.000 0.997 62 E CA 1.366 57.662 56.400 -0.173 0.000 0.810 62 E CB -0.173 29.473 29.700 -0.090 0.000 0.738 62 E HN 0.591 nan 8.360 nan 0.000 0.467 63 K N 0.554 120.882 120.400 -0.119 0.000 2.280 63 K HA -0.129 4.189 4.320 -0.005 0.000 0.202 63 K C 0.855 177.390 176.600 -0.109 0.000 1.047 63 K CA 1.682 57.913 56.287 -0.093 0.000 0.942 63 K CB -0.169 32.290 32.500 -0.069 0.000 0.739 63 K HN 0.064 nan 8.250 nan 0.000 0.457 64 N N 0.256 118.861 118.700 -0.158 0.000 2.235 64 N HA 0.094 4.831 4.740 -0.005 0.000 0.209 64 N C -0.777 174.606 175.510 -0.211 0.000 1.122 64 N CA -0.354 52.596 53.050 -0.166 0.000 0.845 64 N CB 0.549 38.918 38.487 -0.198 0.000 1.004 64 N HN 0.060 nan 8.380 nan 0.000 0.499 65 R N 1.535 121.884 120.500 -0.252 0.000 2.494 65 R HA 0.379 4.716 4.340 -0.005 0.000 0.305 65 R C -2.509 173.719 176.300 -0.122 0.000 0.959 65 R CA -1.722 54.173 56.100 -0.341 0.000 0.864 65 R CB 1.309 31.181 30.300 -0.713 0.000 1.159 65 R HN 0.012 nan 8.270 nan 0.000 0.446 66 P HA 0.057 nan 4.420 nan 0.000 0.272 66 P C -0.240 177.070 177.300 0.017 0.000 1.230 66 P CA -0.361 62.782 63.100 0.071 0.000 0.788 66 P CB 0.769 32.507 31.700 0.064 0.000 0.949 67 L N 1.818 123.069 121.223 0.047 0.000 2.584 67 L HA 0.009 4.346 4.340 -0.005 0.000 0.272 67 L C 1.352 178.251 176.870 0.048 0.000 1.195 67 L CA 0.164 55.022 54.840 0.030 0.000 0.920 67 L CB -0.344 41.755 42.059 0.067 0.000 1.173 67 L HN 0.230 nan 8.230 nan 0.000 0.489 68 K N 2.763 123.169 120.400 0.010 0.000 2.448 68 K HA 0.121 4.438 4.320 -0.005 0.000 0.278 68 K C 1.091 177.692 176.600 0.002 0.000 1.009 68 K CA 0.795 57.092 56.287 0.016 0.000 0.995 68 K CB 0.726 33.222 32.500 -0.007 0.000 0.917 68 K HN 0.870 nan 8.250 nan 0.000 0.481 69 G N 2.527 111.337 108.800 0.016 0.000 2.162 69 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.260 69 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.260 69 G C 0.020 174.911 174.900 -0.014 0.000 0.976 69 G CA 0.344 45.438 45.100 -0.010 0.000 0.655 69 G HN 0.539 nan 8.290 nan 0.000 0.533 70 R N -0.796 119.716 120.500 0.020 0.000 2.744 70 R HA 0.634 4.971 4.340 -0.005 0.000 0.279 70 R C -0.150 176.206 176.300 0.094 0.000 0.977 70 R CA -1.136 54.982 56.100 0.031 0.000 0.906 70 R CB 1.302 31.605 30.300 0.006 0.000 1.197 70 R HN 0.067 nan 8.270 nan 0.000 0.463 71 I N 2.289 122.901 120.570 0.069 0.000 2.416 71 I HA 0.126 4.293 4.170 -0.005 0.000 0.288 71 I C -0.105 176.191 176.117 0.298 0.000 1.051 71 I CA -0.035 61.332 61.300 0.112 0.000 1.375 71 I CB 0.458 38.494 38.000 0.060 0.000 1.407 71 I HN 0.518 nan 8.210 nan 0.000 0.516 72 N N 7.372 126.404 118.700 0.554 0.000 2.424 72 N HA 0.423 5.160 4.740 -0.005 0.000 0.271 72 N C -0.900 174.736 175.510 0.210 0.000 0.985 72 N CA -0.534 52.711 53.050 0.325 0.000 0.921 72 N CB 2.684 41.346 38.487 0.292 0.000 1.149 72 N HN 0.437 nan 8.380 nan 0.000 0.492 73 L N 3.124 124.434 121.223 0.145 0.000 2.356 73 L HA 0.526 4.864 4.340 -0.005 0.000 0.277 73 L C -1.161 175.703 176.870 -0.010 0.000 0.996 73 L CA -0.728 54.169 54.840 0.095 0.000 0.822 73 L CB 1.517 43.644 42.059 0.113 0.000 1.256 73 L HN 0.146 nan 8.230 nan 0.000 0.413 74 V N 5.785 125.630 119.914 -0.114 0.000 2.483 74 V HA 0.400 4.517 4.120 -0.005 0.000 0.295 74 V C 0.063 176.106 176.094 -0.085 0.000 1.035 74 V CA -0.591 61.617 62.300 -0.153 0.000 0.896 74 V CB 1.720 33.314 31.823 -0.382 0.000 0.986 74 V HN 0.603 nan 8.190 nan 0.000 0.447 75 L N 3.957 125.152 121.223 -0.047 0.000 2.292 75 L HA 0.722 5.059 4.340 -0.005 0.000 0.284 75 L C 0.183 177.041 176.870 -0.021 0.000 1.065 75 L CA 0.267 55.091 54.840 -0.027 0.000 0.806 75 L CB 1.459 43.510 42.059 -0.014 0.000 1.175 75 L HN 0.745 nan 8.230 nan 0.000 0.431 76 S N 2.071 117.762 115.700 -0.015 0.000 2.542 76 S HA 0.407 4.874 4.470 -0.005 0.000 0.276 76 S C 0.000 174.601 174.600 0.001 0.000 1.148 76 S CA -0.746 57.454 58.200 -0.001 0.000 0.886 76 S CB 1.611 64.812 63.200 0.001 0.000 1.109 76 S HN 0.711 nan 8.310 nan 0.000 0.458 77 R N 1.119 121.623 120.500 0.008 0.000 2.312 77 R HA 0.232 4.570 4.340 -0.005 0.000 0.205 77 R C 0.845 177.150 176.300 0.008 0.000 0.904 77 R CA 0.193 56.297 56.100 0.007 0.000 1.052 77 R CB 0.205 30.510 30.300 0.008 0.000 1.014 77 R HN 0.544 nan 8.270 nan 0.000 0.503 78 E N 0.510 120.717 120.200 0.012 0.000 2.201 78 E HA 0.089 4.437 4.350 -0.005 0.000 0.193 78 E C 0.617 177.223 176.600 0.010 0.000 0.957 78 E CA 0.275 56.682 56.400 0.012 0.000 0.858 78 E CB 0.274 29.985 29.700 0.018 0.000 0.816 78 E HN 0.205 nan 8.360 nan 0.000 0.475 79 L N 1.575 122.804 121.223 0.011 0.000 2.452 79 L HA 0.112 4.449 4.340 -0.005 0.000 0.267 79 L C 1.285 178.152 176.870 -0.006 0.000 1.188 79 L CA -0.121 54.722 54.840 0.005 0.000 0.821 79 L CB 0.440 42.499 42.059 0.000 0.000 1.102 79 L HN -0.216 nan 8.230 nan 0.000 0.470 80 K N 0.880 121.275 120.400 -0.009 0.000 2.360 80 K HA 0.172 4.489 4.320 -0.005 0.000 0.196 80 K C -0.031 176.556 176.600 -0.021 0.000 1.049 80 K CA 0.295 56.575 56.287 -0.011 0.000 1.049 80 K CB 0.524 33.020 32.500 -0.007 0.000 0.881 80 K HN 0.733 nan 8.250 nan 0.000 0.542 81 E N -0.238 119.942 120.200 -0.034 0.000 2.449 81 E HA 0.424 4.772 4.350 -0.005 0.000 0.278 81 E C -2.957 173.586 176.600 -0.094 0.000 0.992 81 E CA -2.404 53.964 56.400 -0.055 0.000 0.807 81 E CB 1.374 31.043 29.700 -0.051 0.000 1.350 81 E HN -0.311 nan 8.360 nan 0.000 0.462 82 P HA 0.134 nan 4.420 nan 0.000 0.267 82 P C -2.344 174.803 177.300 -0.255 0.000 1.200 82 P CA -0.662 62.290 63.100 -0.247 0.000 0.772 82 P CB -0.359 31.166 31.700 -0.292 0.000 0.855 83 P HA -0.005 nan 4.420 nan 0.000 0.269 83 P C -0.267 176.929 177.300 -0.173 0.000 1.215 83 P CA -0.137 62.821 63.100 -0.236 0.000 0.780 83 P CB 0.324 31.758 31.700 -0.444 0.000 0.898 84 Q N 0.938 120.760 119.800 0.035 0.000 2.320 84 Q HA 0.110 4.447 4.340 -0.005 0.000 0.311 84 Q C 1.000 177.079 176.000 0.133 0.000 1.083 84 Q CA 1.363 57.201 55.803 0.058 0.000 1.001 84 Q CB -0.723 28.071 28.738 0.095 0.000 1.074 84 Q HN 0.866 nan 8.270 nan 0.000 0.379 85 G N 2.296 111.112 108.800 0.027 0.000 2.258 85 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.233 85 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.233 85 G C 0.132 174.954 174.900 -0.131 0.000 1.006 85 G CA -0.009 45.119 45.100 0.047 0.000 0.620 85 G HN 1.046 nan 8.290 nan 0.000 0.511 86 A N -0.350 122.240 122.820 -0.384 0.000 2.351 86 A HA 0.706 5.024 4.320 -0.005 0.000 0.257 86 A C 0.782 178.030 177.584 -0.560 0.000 1.087 86 A CA 0.925 52.539 52.037 -0.705 0.000 0.798 86 A CB 0.287 18.582 19.000 -1.176 0.000 1.033 86 A HN 0.568 nan 8.150 nan 0.000 0.488 87 H N 0.060 118.979 119.070 -0.252 0.000 2.431 87 H HA 0.288 4.842 4.556 -0.005 0.000 0.295 87 H C -0.682 174.170 175.328 -0.794 0.000 1.038 87 H CA 1.213 57.006 56.048 -0.426 0.000 1.360 87 H CB 0.198 29.829 29.762 -0.219 0.000 1.433 87 H HN 0.558 nan 8.280 nan 0.000 0.536 88 F N -0.165 119.766 119.950 -0.032 0.000 2.626 88 F HA 0.383 4.907 4.527 -0.005 0.000 0.311 88 F C -1.157 174.569 175.800 -0.125 0.000 1.088 88 F CA -1.275 56.691 58.000 -0.057 0.000 0.949 88 F CB 2.246 41.234 39.000 -0.018 0.000 1.322 88 F HN -0.190 nan 8.300 nan 0.000 0.461 89 L N 1.637 122.913 121.223 0.088 0.000 2.410 89 L HA 0.816 5.153 4.340 -0.005 0.000 0.270 89 L C -0.840 176.050 176.870 0.033 0.000 0.983 89 L CA -0.117 54.720 54.840 -0.004 0.000 0.822 89 L CB 1.851 43.879 42.059 -0.052 0.000 1.285 89 L HN 0.538 nan 8.230 nan 0.000 0.409 90 S N 3.422 119.127 115.700 0.008 0.000 2.568 90 S HA 0.607 5.075 4.470 -0.005 0.000 0.293 90 S C 0.482 175.080 174.600 -0.003 0.000 1.089 90 S CA -0.685 57.519 58.200 0.006 0.000 0.945 90 S CB 1.539 64.740 63.200 0.001 0.000 1.077 90 S HN 0.791 nan 8.310 nan 0.000 0.485 91 R N 1.334 121.834 120.500 0.000 0.000 2.317 91 R HA 0.235 4.573 4.340 -0.005 0.000 0.208 91 R C 0.187 176.488 176.300 0.002 0.000 0.914 91 R CA 0.263 56.363 56.100 0.000 0.000 1.060 91 R CB 0.167 30.468 30.300 0.003 0.000 1.015 91 R HN 0.666 nan 8.270 nan 0.000 0.498 92 S N -1.348 114.353 115.700 0.001 0.000 2.588 92 S HA 0.168 4.635 4.470 -0.005 0.000 0.269 92 S C 0.155 174.756 174.600 0.001 0.000 1.157 92 S CA -0.961 57.240 58.200 0.003 0.000 0.824 92 S CB 1.267 64.471 63.200 0.007 0.000 1.126 92 S HN -0.007 nan 8.310 nan 0.000 0.464 93 L N 1.138 122.363 121.223 0.004 0.000 2.093 93 L HA 0.072 4.410 4.340 -0.005 0.000 0.208 93 L C 1.691 178.563 176.870 0.003 0.000 1.085 93 L CA 2.128 56.969 54.840 0.001 0.000 0.755 93 L CB -0.996 41.067 42.059 0.006 0.000 0.904 93 L HN 0.818 nan 8.230 nan 0.000 0.435 94 D N -0.281 120.128 120.400 0.015 0.000 2.144 94 D HA -0.181 4.456 4.640 -0.005 0.000 0.199 94 D C 1.686 177.989 176.300 0.005 0.000 0.984 94 D CA 1.367 55.378 54.000 0.019 0.000 0.834 94 D CB -0.151 40.664 40.800 0.025 0.000 0.955 94 D HN 0.414 nan 8.370 nan 0.000 0.465 95 D N 0.579 120.979 120.400 -0.000 0.000 2.117 95 D HA -0.069 4.569 4.640 -0.005 0.000 0.198 95 D C 2.063 178.349 176.300 -0.023 0.000 0.982 95 D CA 1.126 55.121 54.000 -0.008 0.000 0.828 95 D CB -0.248 40.549 40.800 -0.004 0.000 0.967 95 D HN 0.125 nan 8.370 nan 0.000 0.464 96 A N 0.639 123.445 122.820 -0.024 0.000 1.902 96 A HA -0.110 4.208 4.320 -0.005 0.000 0.217 96 A C 2.368 179.917 177.584 -0.057 0.000 1.181 96 A CA 0.898 52.910 52.037 -0.043 0.000 0.623 96 A CB -0.741 18.241 19.000 -0.030 0.000 0.818 96 A HN 0.214 nan 8.150 nan 0.000 0.443 97 L N -0.681 120.519 121.223 -0.038 0.000 2.093 97 L HA -0.172 4.165 4.340 -0.005 0.000 0.208 97 L C 2.584 179.434 176.870 -0.033 0.000 1.085 97 L CA 1.776 56.594 54.840 -0.037 0.000 0.755 97 L CB -0.488 41.561 42.059 -0.016 0.000 0.904 97 L HN 0.492 nan 8.230 nan 0.000 0.435 98 K N 0.752 121.136 120.400 -0.026 0.000 2.063 98 K HA -0.244 4.073 4.320 -0.005 0.000 0.208 98 K C 2.178 178.747 176.600 -0.052 0.000 1.048 98 K CA 1.444 57.715 56.287 -0.027 0.000 0.928 98 K CB -0.139 32.350 32.500 -0.017 0.000 0.713 98 K HN 0.076 nan 8.250 nan 0.000 0.442 99 L N 1.565 122.741 121.223 -0.077 0.000 2.079 99 L HA -0.160 4.177 4.340 -0.005 0.000 0.210 99 L C 2.296 179.071 176.870 -0.157 0.000 1.081 99 L CA 2.483 57.246 54.840 -0.129 0.000 0.752 99 L CB -0.952 41.002 42.059 -0.175 0.000 0.896 99 L HN 0.493 nan 8.230 nan 0.000 0.433 100 T N -4.718 109.754 114.554 -0.136 0.000 2.977 100 T HA -0.120 4.227 4.350 -0.005 0.000 0.271 100 T C 1.545 176.196 174.700 -0.082 0.000 1.105 100 T CA 1.328 63.353 62.100 -0.123 0.000 1.116 100 T CB -0.430 68.383 68.868 -0.091 0.000 0.878 100 T HN 0.370 nan 8.240 nan 0.000 0.509 101 E N 0.332 120.495 120.200 -0.063 0.000 2.474 101 E HA 0.215 4.562 4.350 -0.005 0.000 0.194 101 E C 0.614 177.190 176.600 -0.040 0.000 1.041 101 E CA -0.074 56.302 56.400 -0.040 0.000 0.874 101 E CB 0.083 29.769 29.700 -0.024 0.000 0.914 101 E HN 0.810 nan 8.360 nan 0.000 0.498 102 Q N -0.199 119.568 119.800 -0.056 0.000 2.221 102 Q HA 0.237 4.574 4.340 -0.005 0.000 0.242 102 Q C -1.907 174.068 176.000 -0.043 0.000 0.940 102 Q CA -2.135 53.641 55.803 -0.044 0.000 0.896 102 Q CB 1.169 29.878 28.738 -0.047 0.000 1.226 102 Q HN -0.029 nan 8.270 nan 0.000 0.463 103 P HA -0.244 nan 4.420 nan 0.000 0.217 103 P C 0.716 178.007 177.300 -0.016 0.000 1.148 103 P CA 1.260 64.350 63.100 -0.017 0.000 0.828 103 P CB 0.237 31.933 31.700 -0.007 0.000 0.783 104 E N -0.777 119.414 120.200 -0.015 0.000 2.268 104 E HA -0.126 4.222 4.350 -0.005 0.000 0.195 104 E C 1.431 178.018 176.600 -0.022 0.000 0.995 104 E CA 0.866 57.270 56.400 0.006 0.000 0.836 104 E CB -0.165 29.562 29.700 0.045 0.000 0.763 104 E HN 0.249 nan 8.360 nan 0.000 0.491 105 L N -1.192 119.981 121.223 -0.084 0.000 2.803 105 L HA 0.278 4.615 4.340 -0.005 0.000 0.246 105 L C 2.233 179.057 176.870 -0.077 0.000 1.100 105 L CA 0.503 55.273 54.840 -0.117 0.000 0.919 105 L CB 0.139 42.045 42.059 -0.255 0.000 1.285 105 L HN 0.045 nan 8.230 nan 0.000 0.522 106 A N 0.831 123.614 122.820 -0.061 0.000 1.986 106 A HA -0.205 4.112 4.320 -0.005 0.000 0.220 106 A C 1.679 179.245 177.584 -0.029 0.000 1.171 106 A CA 1.957 53.968 52.037 -0.043 0.000 0.640 106 A CB -0.380 18.601 19.000 -0.032 0.000 0.811 106 A HN 0.454 nan 8.150 nan 0.000 0.451 107 N N -1.020 117.667 118.700 -0.022 0.000 2.353 107 N HA 0.060 4.797 4.740 -0.005 0.000 0.185 107 N C 1.229 176.732 175.510 -0.012 0.000 1.098 107 N CA 0.653 53.695 53.050 -0.013 0.000 0.872 107 N CB 0.146 38.628 38.487 -0.009 0.000 0.970 107 N HN 0.565 nan 8.380 nan 0.000 0.467 108 K N -0.119 120.270 120.400 -0.018 0.000 2.242 108 K HA 0.190 4.507 4.320 -0.005 0.000 0.200 108 K C 0.157 176.748 176.600 -0.015 0.000 1.050 108 K CA 0.295 56.573 56.287 -0.015 0.000 0.981 108 K CB 0.819 33.311 32.500 -0.013 0.000 0.795 108 K HN -0.126 nan 8.250 nan 0.000 0.477 109 V N 1.875 121.776 119.914 -0.022 0.000 2.481 109 V HA 0.026 4.143 4.120 -0.005 0.000 0.286 109 V C 0.276 176.366 176.094 -0.006 0.000 1.042 109 V CA -0.207 62.083 62.300 -0.017 0.000 0.928 109 V CB 1.527 33.328 31.823 -0.036 0.000 0.986 109 V HN 0.144 nan 8.190 nan 0.000 0.462 110 D N 3.496 123.902 120.400 0.009 0.000 2.685 110 D HA 0.227 4.864 4.640 -0.005 0.000 0.257 110 D C 0.680 176.987 176.300 0.012 0.000 1.472 110 D CA 0.446 54.455 54.000 0.015 0.000 1.125 110 D CB 0.211 41.027 40.800 0.027 0.000 0.969 110 D HN 0.434 nan 8.370 nan 0.000 0.281 111 M N 0.686 120.308 119.600 0.037 0.000 2.255 111 M HA 0.339 4.817 4.480 -0.005 0.000 0.336 111 M C -0.593 175.694 176.300 -0.022 0.000 1.135 111 M CA -0.654 54.635 55.300 -0.019 0.000 1.145 111 M CB 2.251 34.864 32.600 0.022 0.000 1.473 111 M HN -0.136 nan 8.290 nan 0.000 0.462 112 V N 1.718 121.539 119.914 -0.154 0.000 2.370 112 V HA 0.331 4.449 4.120 -0.005 0.000 0.283 112 V C -1.324 174.625 176.094 -0.241 0.000 1.023 112 V CA -0.487 61.750 62.300 -0.105 0.000 0.857 112 V CB 0.848 32.610 31.823 -0.102 0.000 0.985 112 V HN 0.758 nan 8.190 nan 0.000 0.443 113 W N 4.987 126.273 121.300 -0.025 0.000 2.532 113 W HA 0.643 5.300 4.660 -0.005 0.000 0.321 113 W C -0.494 176.054 176.519 0.047 0.000 1.037 113 W CA -0.669 56.674 57.345 -0.003 0.000 1.220 113 W CB 1.491 30.914 29.460 -0.061 0.000 1.361 113 W HN 0.268 nan 8.180 nan 0.000 0.468 114 I N 5.162 125.909 120.570 0.295 0.000 2.325 114 I HA 0.094 4.261 4.170 -0.005 0.000 0.291 114 I C 0.797 177.131 176.117 0.362 0.000 1.019 114 I CA -0.534 60.910 61.300 0.240 0.000 1.302 114 I CB 0.725 38.847 38.000 0.203 0.000 1.401 114 I HN 0.488 nan 8.210 nan 0.000 0.485 115 V N 3.182 123.239 119.914 0.238 0.000 3.276 115 V HA 0.763 4.881 4.120 -0.005 0.000 0.319 115 V C 0.484 176.635 176.094 0.094 0.000 1.427 115 V CA 0.314 62.808 62.300 0.322 0.000 1.102 115 V CB -0.075 32.000 31.823 0.421 0.000 1.020 115 V HN 1.038 nan 8.190 nan 0.000 0.456 116 G N -0.877 107.710 108.800 -0.355 0.000 2.423 116 G HA2 0.392 4.349 3.960 -0.005 0.000 0.684 116 G HA3 0.392 4.349 3.960 -0.005 0.000 0.684 116 G C -0.016 174.696 174.900 -0.313 0.000 1.309 116 G CA -0.161 44.555 45.100 -0.641 0.000 0.950 116 G HN 1.137 nan 8.290 nan 0.000 0.587 117 G N -0.901 107.769 108.800 -0.216 0.000 2.773 117 G HA2 0.688 4.645 3.960 -0.005 0.000 0.186 117 G HA3 0.688 4.645 3.960 -0.005 0.000 0.186 117 G C 1.838 176.664 174.900 -0.125 0.000 1.411 117 G CA 1.244 46.263 45.100 -0.135 0.000 1.054 117 G HN 2.078 nan 8.290 nan 0.000 0.579 118 S N -0.436 115.331 115.700 0.113 0.000 2.359 118 S HA -0.233 4.235 4.470 -0.005 0.000 0.223 118 S C 2.436 177.100 174.600 0.107 0.000 1.039 118 S CA 2.400 60.725 58.200 0.208 0.000 1.042 118 S CB -0.937 62.365 63.200 0.170 0.000 0.915 118 S HN 0.749 nan 8.310 nan 0.000 0.439 119 S N 0.740 116.466 115.700 0.043 0.000 2.423 119 S HA -0.019 4.448 4.470 -0.005 0.000 0.231 119 S C 1.789 176.391 174.600 0.004 0.000 1.014 119 S CA 1.000 59.215 58.200 0.026 0.000 0.965 119 S CB -0.631 62.580 63.200 0.019 0.000 0.785 119 S HN 0.441 nan 8.310 nan 0.000 0.495 120 V N 0.587 120.468 119.914 -0.055 0.000 2.379 120 V HA -0.072 4.046 4.120 -0.005 0.000 0.245 120 V C 2.016 178.094 176.094 -0.027 0.000 1.044 120 V CA 1.654 63.905 62.300 -0.082 0.000 1.036 120 V CB -1.176 30.545 31.823 -0.170 0.000 0.664 120 V HN 0.572 nan 8.190 nan 0.000 0.453 121 Y N 0.777 121.115 120.300 0.063 0.000 2.165 121 Y HA -0.243 4.304 4.550 -0.004 0.000 0.286 121 Y C 2.635 178.510 175.900 -0.041 0.000 1.155 121 Y CA 1.585 59.710 58.100 0.042 0.000 1.164 121 Y CB -0.277 38.200 38.460 0.029 0.000 0.978 121 Y HN 0.162 nan 8.280 nan 0.000 0.513 122 K N 0.176 120.632 120.400 0.094 0.000 2.057 122 K HA -0.237 4.080 4.320 -0.005 0.000 0.207 122 K C 2.013 178.642 176.600 0.047 0.000 1.049 122 K CA 1.707 58.009 56.287 0.024 0.000 0.931 122 K CB -0.189 32.317 32.500 0.010 0.000 0.714 122 K HN 0.341 nan 8.250 nan 0.000 0.440 123 E N 0.432 120.663 120.200 0.051 0.000 2.077 123 E HA -0.189 4.159 4.350 -0.005 0.000 0.193 123 E C 1.936 178.583 176.600 0.077 0.000 0.989 123 E CA 1.005 57.437 56.400 0.053 0.000 0.800 123 E CB -0.020 29.702 29.700 0.037 0.000 0.746 123 E HN 0.339 nan 8.360 nan 0.000 0.452 124 A N 0.613 123.485 122.820 0.087 0.000 1.933 124 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 124 A C 2.068 179.739 177.584 0.146 0.000 1.175 124 A CA 1.363 53.458 52.037 0.097 0.000 0.628 124 A CB -0.424 18.644 19.000 0.112 0.000 0.814 124 A HN 0.277 nan 8.150 nan 0.000 0.444 125 M N -0.014 119.670 119.600 0.139 0.000 2.630 125 M HA -0.019 4.458 4.480 -0.005 0.000 0.254 125 M C 0.660 177.052 176.300 0.154 0.000 1.092 125 M CA 0.462 55.861 55.300 0.164 0.000 1.087 125 M CB -0.137 32.523 32.600 0.101 0.000 1.453 125 M HN 0.285 nan 8.290 nan 0.000 0.509 126 N N -0.623 118.152 118.700 0.126 0.000 2.322 126 N HA -0.010 4.727 4.740 -0.005 0.000 0.194 126 N C -0.076 175.509 175.510 0.125 0.000 1.126 126 N CA 0.172 53.283 53.050 0.102 0.000 0.845 126 N CB -0.295 38.235 38.487 0.071 0.000 0.976 126 N HN 0.304 nan 8.380 nan 0.000 0.475 127 H N 2.505 121.605 119.070 0.050 0.000 3.034 127 H HA 0.049 4.602 4.556 -0.005 0.000 0.324 127 H C -1.284 174.064 175.328 0.033 0.000 1.015 127 H CA -0.876 55.195 56.048 0.039 0.000 1.429 127 H CB 1.071 30.859 29.762 0.044 0.000 1.429 127 H HN 0.035 nan 8.280 nan 0.000 0.585 128 P HA 0.063 nan 4.420 nan 0.000 0.227 128 P C 0.677 177.778 177.300 -0.332 0.000 1.161 128 P CA 0.772 63.714 63.100 -0.263 0.000 0.788 128 P CB 0.333 31.918 31.700 -0.193 0.000 0.822 129 G N -1.064 107.299 108.800 -0.728 0.000 2.509 129 G HA2 0.072 4.029 3.960 -0.005 0.000 0.269 129 G HA3 0.072 4.029 3.960 -0.005 0.000 0.269 129 G C -0.670 174.269 174.900 0.065 0.000 1.416 129 G CA -0.424 44.518 45.100 -0.262 0.000 1.052 129 G HN 0.152 nan 8.290 nan 0.000 0.542 130 H N -0.964 118.148 119.070 0.070 0.000 2.707 130 H HA 0.368 4.922 4.556 -0.005 0.000 0.359 130 H C -0.707 174.727 175.328 0.177 0.000 1.113 130 H CA 0.033 56.139 56.048 0.096 0.000 1.422 130 H CB 0.566 30.368 29.762 0.067 0.000 1.443 130 H HN 0.047 nan 8.280 nan 0.000 0.591 131 L N 4.269 125.211 121.223 -0.469 0.000 2.431 131 L HA 0.380 4.717 4.340 -0.005 0.000 0.266 131 L C -0.821 175.840 176.870 -0.349 0.000 0.978 131 L CA -0.665 54.039 54.840 -0.227 0.000 0.822 131 L CB 2.293 44.416 42.059 0.106 0.000 1.310 131 L HN 0.562 nan 8.230 nan 0.000 0.409 132 K N 3.664 123.966 120.400 -0.163 0.000 2.316 132 K HA 0.717 5.034 4.320 -0.005 0.000 0.251 132 K C -1.447 175.180 176.600 0.045 0.000 0.934 132 K CA -0.678 55.560 56.287 -0.082 0.000 0.802 132 K CB 2.473 34.906 32.500 -0.111 0.000 1.171 132 K HN 0.398 nan 8.250 nan 0.000 0.426 133 L N 3.449 124.676 121.223 0.006 0.000 2.316 133 L HA 0.454 4.791 4.340 -0.005 0.000 0.280 133 L C -0.946 175.941 176.870 0.028 0.000 1.006 133 L CA -0.738 54.153 54.840 0.085 0.000 0.836 133 L CB 0.486 42.537 42.059 -0.014 0.000 1.221 133 L HN 0.444 nan 8.230 nan 0.000 0.418 134 F N 3.266 123.307 119.950 0.153 0.000 2.335 134 F HA 0.367 4.891 4.527 -0.005 0.000 0.365 134 F C 0.201 176.106 175.800 0.175 0.000 1.122 134 F CA -0.535 57.591 58.000 0.210 0.000 1.151 134 F CB 1.255 40.453 39.000 0.330 0.000 1.282 134 F HN 0.073 nan 8.300 nan 0.000 0.513 135 V N 2.825 122.881 119.914 0.237 0.000 2.384 135 V HA 0.324 4.442 4.120 -0.005 0.000 0.287 135 V C 0.024 176.211 176.094 0.156 0.000 1.020 135 V CA -0.750 61.601 62.300 0.085 0.000 0.850 135 V CB 1.717 33.546 31.823 0.011 0.000 0.987 135 V HN 0.630 nan 8.190 nan 0.000 0.436 136 T N 5.954 120.585 114.554 0.129 0.000 2.728 136 T HA 0.320 4.667 4.350 -0.005 0.000 0.296 136 T C 0.263 174.924 174.700 -0.065 0.000 0.940 136 T CA -0.534 61.615 62.100 0.083 0.000 1.013 136 T CB 0.158 69.087 68.868 0.101 0.000 0.912 136 T HN 0.379 nan 8.240 nan 0.000 0.484 137 R N 3.795 124.255 120.500 -0.067 0.000 2.220 137 R HA 0.279 4.617 4.340 -0.005 0.000 0.340 137 R C 0.042 176.265 176.300 -0.128 0.000 1.076 137 R CA -0.303 55.748 56.100 -0.082 0.000 0.920 137 R CB 0.174 30.451 30.300 -0.038 0.000 1.062 137 R HN 0.645 nan 8.270 nan 0.000 0.469 138 I N 4.649 125.090 120.570 -0.215 0.000 2.363 138 I HA 0.093 4.260 4.170 -0.005 0.000 0.292 138 I C 1.133 177.208 176.117 -0.071 0.000 1.075 138 I CA 0.054 61.196 61.300 -0.262 0.000 1.333 138 I CB 0.564 38.162 38.000 -0.671 0.000 1.415 138 I HN 0.376 nan 8.210 nan 0.000 0.502 139 M N 6.716 126.298 119.600 -0.031 0.000 3.607 139 M HA 0.163 4.640 4.480 -0.005 0.000 0.206 139 M C -0.042 176.255 176.300 -0.006 0.000 1.314 139 M CA 0.509 55.798 55.300 -0.018 0.000 1.526 139 M CB -0.277 32.299 32.600 -0.039 0.000 1.101 139 M HN 0.599 nan 8.290 nan 0.000 0.539 140 Q N -0.276 119.534 119.800 0.016 0.000 2.522 140 Q HA 0.237 4.575 4.340 -0.005 0.000 0.285 140 Q C -1.664 174.299 176.000 -0.061 0.000 0.982 140 Q CA -0.863 54.893 55.803 -0.078 0.000 0.805 140 Q CB 2.395 31.045 28.738 -0.147 0.000 1.457 140 Q HN 0.169 nan 8.270 nan 0.000 0.394 141 D N 1.683 121.989 120.400 -0.156 0.000 2.304 141 D HA 0.368 5.005 4.640 -0.005 0.000 0.250 141 D C -1.049 175.101 176.300 -0.249 0.000 1.107 141 D CA 0.663 54.618 54.000 -0.074 0.000 0.885 141 D CB 0.439 41.208 40.800 -0.052 0.000 1.192 141 D HN 0.248 nan 8.370 nan 0.000 0.436 142 F N 0.054 120.084 119.950 0.134 0.000 2.569 142 F HA 0.116 4.641 4.527 -0.005 0.000 0.312 142 F C 0.548 176.403 175.800 0.091 0.000 1.109 142 F CA -0.931 57.146 58.000 0.128 0.000 0.919 142 F CB 1.580 40.704 39.000 0.207 0.000 1.211 142 F HN -0.069 nan 8.300 nan 0.000 0.446 143 E N 1.073 121.415 120.200 0.236 0.000 2.417 143 E HA 0.407 4.754 4.350 -0.005 0.000 0.261 143 E C -0.587 176.066 176.600 0.088 0.000 1.000 143 E CA -0.149 56.341 56.400 0.149 0.000 0.919 143 E CB 1.006 30.770 29.700 0.107 0.000 0.955 143 E HN 0.561 nan 8.360 nan 0.000 0.455 144 S N 1.027 116.754 115.700 0.045 0.000 2.569 144 S HA 0.434 4.901 4.470 -0.005 0.000 0.280 144 S C -0.290 174.227 174.600 -0.137 0.000 1.111 144 S CA -0.837 57.261 58.200 -0.170 0.000 0.887 144 S CB 1.509 64.436 63.200 -0.456 0.000 1.095 144 S HN 0.785 nan 8.310 nan 0.000 0.476 145 D N -0.757 119.514 120.400 -0.215 0.000 2.520 145 D HA 0.185 4.822 4.640 -0.005 0.000 0.223 145 D C -0.269 176.001 176.300 -0.050 0.000 1.186 145 D CA 0.000 53.990 54.000 -0.017 0.000 0.821 145 D CB 0.319 41.130 40.800 0.019 0.000 1.072 145 D HN 0.353 nan 8.370 nan 0.000 0.518 146 T N 0.045 114.380 114.554 -0.365 0.000 2.952 146 T HA 0.574 4.921 4.350 -0.005 0.000 0.305 146 T C -1.220 173.199 174.700 -0.469 0.000 1.064 146 T CA -0.511 61.480 62.100 -0.181 0.000 1.008 146 T CB 1.383 70.196 68.868 -0.090 0.000 1.078 146 T HN -0.085 nan 8.240 nan 0.000 0.459 147 F N 1.182 121.204 119.950 0.120 0.000 2.577 147 F HA 0.671 5.195 4.527 -0.005 0.000 0.318 147 F C -0.369 175.549 175.800 0.197 0.000 1.065 147 F CA -1.370 56.721 58.000 0.151 0.000 0.929 147 F CB 1.367 40.428 39.000 0.103 0.000 1.237 147 F HN 0.511 nan 8.300 nan 0.000 0.468 148 F N 5.115 125.203 119.950 0.229 0.000 2.399 148 F HA 0.494 5.019 4.527 -0.004 0.000 0.342 148 F C -1.982 173.878 175.800 0.100 0.000 1.106 148 F CA -2.339 55.727 58.000 0.111 0.000 1.196 148 F CB 0.592 39.580 39.000 -0.020 0.000 1.163 148 F HN 0.184 nan 8.300 nan 0.000 0.547 149 P HA 0.049 nan 4.420 nan 0.000 0.274 149 P C -0.964 176.208 177.300 -0.213 0.000 1.246 149 P CA -0.291 62.626 63.100 -0.305 0.000 0.795 149 P CB 0.560 32.051 31.700 -0.348 0.000 1.006 150 E N 0.603 120.746 120.200 -0.095 0.000 2.392 150 E HA 0.148 4.495 4.350 -0.005 0.000 0.264 150 E C 0.107 176.656 176.600 -0.084 0.000 1.024 150 E CA 0.041 56.415 56.400 -0.044 0.000 0.903 150 E CB 0.349 30.036 29.700 -0.022 0.000 0.963 150 E HN 0.361 nan 8.360 nan 0.000 0.432 151 I N 2.513 123.029 120.570 -0.090 0.000 2.304 151 I HA 0.008 4.175 4.170 -0.005 0.000 0.291 151 I C 0.501 176.604 176.117 -0.023 0.000 1.018 151 I CA -0.623 60.571 61.300 -0.177 0.000 1.260 151 I CB 0.739 38.491 38.000 -0.413 0.000 1.390 151 I HN 0.213 nan 8.210 nan 0.000 0.475 152 D N 7.356 127.825 120.400 0.115 0.000 2.344 152 D HA 0.086 4.723 4.640 -0.005 0.000 0.253 152 D C 0.725 177.156 176.300 0.219 0.000 1.255 152 D CA 0.125 54.224 54.000 0.165 0.000 0.894 152 D CB 0.906 41.814 40.800 0.181 0.000 1.067 152 D HN 0.453 nan 8.370 nan 0.000 0.492 153 L N 3.023 124.334 121.223 0.148 0.000 2.610 153 L HA 0.054 4.391 4.340 -0.005 0.000 0.232 153 L C 1.617 178.563 176.870 0.126 0.000 1.149 153 L CA 0.369 55.307 54.840 0.164 0.000 0.872 153 L CB -0.065 42.076 42.059 0.138 0.000 0.992 153 L HN 0.409 nan 8.230 nan 0.000 0.447 154 E N -0.105 120.154 120.200 0.099 0.000 2.447 154 E HA -0.101 4.246 4.350 -0.005 0.000 0.195 154 E C 1.781 178.404 176.600 0.040 0.000 1.028 154 E CA 0.238 56.675 56.400 0.062 0.000 0.876 154 E CB 0.395 30.121 29.700 0.043 0.000 0.885 154 E HN 0.312 nan 8.360 nan 0.000 0.500 155 K N -0.343 120.084 120.400 0.045 0.000 2.399 155 K HA 0.103 4.421 4.320 -0.005 0.000 0.196 155 K C -0.402 176.055 176.600 -0.237 0.000 1.117 155 K CA 0.148 56.374 56.287 -0.101 0.000 0.965 155 K CB 0.651 33.061 32.500 -0.151 0.000 0.983 155 K HN -0.083 nan 8.250 nan 0.000 0.531 156 Y N 0.825 121.178 120.300 0.087 0.000 2.562 156 Y HA 0.428 4.975 4.550 -0.005 0.000 0.343 156 Y C -0.622 175.374 175.900 0.160 0.000 1.025 156 Y CA -0.891 57.288 58.100 0.132 0.000 1.082 156 Y CB 1.891 40.440 38.460 0.148 0.000 1.264 156 Y HN -0.317 nan 8.280 nan 0.000 0.478 157 K N 1.737 122.333 120.400 0.327 0.000 2.316 157 K HA 0.437 4.755 4.320 -0.005 0.000 0.251 157 K C -1.617 175.066 176.600 0.138 0.000 0.934 157 K CA -1.133 55.282 56.287 0.214 0.000 0.802 157 K CB 2.354 34.923 32.500 0.114 0.000 1.171 157 K HN 0.428 nan 8.250 nan 0.000 0.426 158 L N 4.496 125.711 121.223 -0.013 0.000 2.369 158 L HA 0.194 4.532 4.340 -0.005 0.000 0.279 158 L C -0.798 175.950 176.870 -0.203 0.000 1.108 158 L CA 0.167 54.766 54.840 -0.402 0.000 0.852 158 L CB -0.012 41.819 42.059 -0.381 0.000 1.169 158 L HN 0.485 nan 8.230 nan 0.000 0.452 159 L N 7.925 129.023 121.223 -0.208 0.000 2.416 159 L HA 0.190 4.527 4.340 -0.005 0.000 0.272 159 L C -1.026 175.808 176.870 -0.060 0.000 1.161 159 L CA -1.372 53.425 54.840 -0.071 0.000 0.845 159 L CB 0.214 42.270 42.059 -0.004 0.000 1.119 159 L HN 0.564 nan 8.230 nan 0.000 0.464 160 P HA -0.116 nan 4.420 nan 0.000 0.218 160 P C -0.230 177.077 177.300 0.011 0.000 1.149 160 P CA 1.177 64.271 63.100 -0.010 0.000 0.817 160 P CB 0.199 31.901 31.700 0.003 0.000 0.785 161 E N -2.672 117.555 120.200 0.045 0.000 2.439 161 E HA 0.245 4.592 4.350 -0.005 0.000 0.279 161 E C -1.749 174.953 176.600 0.170 0.000 1.077 161 E CA -0.849 55.603 56.400 0.087 0.000 0.849 161 E CB 0.921 30.660 29.700 0.064 0.000 1.408 161 E HN -0.054 nan 8.360 nan 0.000 0.457 162 Y N 0.118 120.447 120.300 0.049 0.000 2.470 162 Y HA 0.455 5.002 4.550 -0.005 0.000 0.341 162 Y C -2.617 173.346 175.900 0.104 0.000 1.021 162 Y CA -1.902 56.246 58.100 0.079 0.000 1.025 162 Y CB 2.397 40.918 38.460 0.101 0.000 1.266 162 Y HN 0.321 nan 8.280 nan 0.000 0.448 163 P HA 0.212 nan 4.420 nan 0.000 0.264 163 P C 0.405 177.721 177.300 0.026 0.000 1.193 163 P CA 1.997 65.014 63.100 -0.139 0.000 0.763 163 P CB 0.638 32.197 31.700 -0.235 0.000 0.810 164 G N 1.324 110.167 108.800 0.072 0.000 2.179 164 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.260 164 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.260 164 G C 0.017 175.026 174.900 0.180 0.000 0.977 164 G CA -0.063 45.103 45.100 0.111 0.000 0.641 164 G HN 0.540 nan 8.290 nan 0.000 0.533 165 V N 2.289 122.350 119.914 0.244 0.000 2.370 165 V HA 0.526 4.644 4.120 -0.005 0.000 0.283 165 V C 0.996 177.217 176.094 0.212 0.000 1.023 165 V CA -0.844 61.625 62.300 0.281 0.000 0.857 165 V CB 1.592 33.660 31.823 0.408 0.000 0.985 165 V HN 0.338 nan 8.190 nan 0.000 0.443 166 L N 3.668 125.016 121.223 0.208 0.000 2.490 166 L HA 0.127 4.464 4.340 -0.005 0.000 0.274 166 L C 1.426 178.418 176.870 0.203 0.000 1.201 166 L CA 0.295 55.256 54.840 0.202 0.000 0.869 166 L CB 0.796 42.996 42.059 0.235 0.000 1.123 166 L HN 0.717 nan 8.230 nan 0.000 0.484 167 S N -0.368 115.396 115.700 0.106 0.000 2.478 167 S HA -0.029 4.438 4.470 -0.005 0.000 0.222 167 S C 0.199 174.795 174.600 -0.008 0.000 1.008 167 S CA -0.072 58.160 58.200 0.055 0.000 0.928 167 S CB -0.183 63.037 63.200 0.034 0.000 0.781 167 S HN 0.810 nan 8.310 nan 0.000 0.518 168 D N 1.659 122.047 120.400 -0.020 0.000 2.362 168 D HA 0.210 4.848 4.640 -0.005 0.000 0.242 168 D C -0.008 176.190 176.300 -0.170 0.000 1.132 168 D CA -0.460 53.495 54.000 -0.075 0.000 0.907 168 D CB 0.373 41.139 40.800 -0.057 0.000 1.195 168 D HN -0.119 nan 8.370 nan 0.000 0.429 169 V N 1.720 121.519 119.914 -0.192 0.000 2.599 169 V HA -0.014 4.104 4.120 -0.005 0.000 0.300 169 V C 0.630 176.502 176.094 -0.370 0.000 1.034 169 V CA 0.028 62.156 62.300 -0.287 0.000 1.115 169 V CB 0.337 32.033 31.823 -0.210 0.000 0.934 169 V HN 0.432 nan 8.190 nan 0.000 0.485 170 Q N 3.616 123.035 119.800 -0.636 0.000 2.215 170 Q HA 0.643 4.980 4.340 -0.005 0.000 0.256 170 Q C -0.408 175.161 176.000 -0.719 0.000 0.972 170 Q CA -0.478 54.846 55.803 -0.798 0.000 0.889 170 Q CB 2.461 30.319 28.738 -1.466 0.000 1.281 170 Q HN 0.841 nan 8.270 nan 0.000 0.456 171 E N 0.755 120.696 120.200 -0.432 0.000 2.321 171 E HA 0.346 4.694 4.350 -0.005 0.000 0.281 171 E C -1.506 175.072 176.600 -0.037 0.000 0.910 171 E CA -0.092 56.193 56.400 -0.193 0.000 0.770 171 E CB 1.502 31.124 29.700 -0.129 0.000 1.225 171 E HN 0.505 nan 8.360 nan 0.000 0.417 172 E N 3.018 123.266 120.200 0.080 0.000 2.308 172 E HA 0.253 4.600 4.350 -0.005 0.000 0.275 172 E C -0.899 175.736 176.600 0.059 0.000 0.890 172 E CA -0.999 55.449 56.400 0.080 0.000 0.754 172 E CB 1.606 31.379 29.700 0.122 0.000 1.207 172 E HN 0.364 nan 8.360 nan 0.000 0.426 173 K N 0.718 121.141 120.400 0.039 0.000 3.069 173 K HA -0.241 4.076 4.320 -0.005 0.000 0.267 173 K C 0.584 177.216 176.600 0.052 0.000 1.082 173 K CA 1.077 57.389 56.287 0.042 0.000 0.782 173 K CB -1.994 30.531 32.500 0.043 0.000 1.230 173 K HN 1.153 nan 8.250 nan 0.000 0.488 174 G N -0.258 108.565 108.800 0.038 0.000 2.153 174 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.252 174 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.252 174 G C 0.167 175.095 174.900 0.046 0.000 0.994 174 G CA 0.512 45.631 45.100 0.032 0.000 0.698 174 G HN 0.424 nan 8.290 nan 0.000 0.521 175 I N 0.330 120.941 120.570 0.068 0.000 2.362 175 I HA 0.364 4.532 4.170 -0.005 0.000 0.289 175 I C 0.348 176.515 176.117 0.084 0.000 0.994 175 I CA -0.797 60.560 61.300 0.094 0.000 1.158 175 I CB 1.607 39.686 38.000 0.131 0.000 1.315 175 I HN -0.073 nan 8.210 nan 0.000 0.451 176 K N 6.224 126.638 120.400 0.024 0.000 2.174 176 K HA 0.543 4.860 4.320 -0.005 0.000 0.275 176 K C -1.176 175.420 176.600 -0.006 0.000 1.015 176 K CA -0.276 55.974 56.287 -0.061 0.000 0.933 176 K CB 1.129 33.572 32.500 -0.095 0.000 1.025 176 K HN 0.506 nan 8.250 nan 0.000 0.463 177 Y N -1.067 119.079 120.300 -0.258 0.000 2.638 177 Y HA 0.535 5.083 4.550 -0.003 0.000 0.335 177 Y C -1.435 174.194 175.900 -0.453 0.000 1.155 177 Y CA -1.477 56.414 58.100 -0.349 0.000 1.046 177 Y CB 1.251 39.459 38.460 -0.420 0.000 1.303 177 Y HN 0.508 nan 8.280 nan 0.000 0.460 178 K N 0.808 121.004 120.400 -0.341 0.000 2.536 178 K HA 0.650 4.967 4.320 -0.005 0.000 0.269 178 K C -2.228 174.115 176.600 -0.427 0.000 0.965 178 K CA -0.829 55.158 56.287 -0.501 0.000 0.860 178 K CB 2.310 34.648 32.500 -0.271 0.000 1.423 178 K HN 0.632 nan 8.250 nan 0.000 0.438 179 F N 1.154 121.036 119.950 -0.113 0.000 2.415 179 F HA 0.382 4.907 4.527 -0.004 0.000 0.348 179 F C 0.097 175.865 175.800 -0.055 0.000 1.119 179 F CA -0.620 57.301 58.000 -0.132 0.000 1.069 179 F CB 1.764 40.582 39.000 -0.304 0.000 1.124 179 F HN 0.396 nan 8.300 nan 0.000 0.472 180 E N 1.965 122.259 120.200 0.157 0.000 2.277 180 E HA 0.701 5.049 4.350 -0.005 0.000 0.266 180 E C -1.389 175.184 176.600 -0.046 0.000 0.901 180 E CA -1.098 55.307 56.400 0.009 0.000 0.782 180 E CB 3.197 32.885 29.700 -0.020 0.000 1.228 180 E HN 0.271 nan 8.360 nan 0.000 0.424 181 V N 2.482 122.241 119.914 -0.259 0.000 2.525 181 V HA 0.325 4.442 4.120 -0.005 0.000 0.299 181 V C -1.390 174.430 176.094 -0.457 0.000 1.034 181 V CA -0.885 61.144 62.300 -0.452 0.000 0.863 181 V CB 0.621 32.028 31.823 -0.694 0.000 0.999 181 V HN 0.567 nan 8.190 nan 0.000 0.423 182 Y N 2.079 122.234 120.300 -0.241 0.000 2.387 182 Y HA 0.667 5.215 4.550 -0.005 0.000 0.336 182 Y C 0.288 176.166 175.900 -0.037 0.000 1.067 182 Y CA -0.715 57.335 58.100 -0.082 0.000 1.114 182 Y CB 1.801 40.222 38.460 -0.066 0.000 1.208 182 Y HN 0.675 nan 8.280 nan 0.000 0.458 183 E N 2.489 122.832 120.200 0.238 0.000 2.248 183 E HA 0.270 4.617 4.350 -0.005 0.000 0.267 183 E C -1.208 175.577 176.600 0.309 0.000 0.877 183 E CA -1.036 55.503 56.400 0.232 0.000 0.759 183 E CB 1.296 31.121 29.700 0.209 0.000 1.182 183 E HN 0.544 nan 8.360 nan 0.000 0.418 184 K N 3.179 123.706 120.400 0.212 0.000 2.448 184 K HA 0.071 4.388 4.320 -0.005 0.000 0.278 184 K C -0.276 176.372 176.600 0.081 0.000 1.009 184 K CA -0.384 55.858 56.287 -0.074 0.000 0.995 184 K CB 0.414 32.842 32.500 -0.121 0.000 0.917 184 K HN 0.460 nan 8.250 nan 0.000 0.481 185 N N 2.948 121.620 118.700 -0.047 0.000 2.416 185 N HA -0.023 4.714 4.740 -0.005 0.000 0.246 185 N C -0.362 175.144 175.510 -0.007 0.000 1.260 185 N CA 0.075 53.121 53.050 -0.006 0.000 0.897 185 N CB 0.353 38.820 38.487 -0.033 0.000 1.110 185 N HN 0.517 nan 8.380 nan 0.000 0.439 186 D N 0.000 120.389 120.400 -0.019 0.000 6.856 186 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 186 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 186 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683