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 1k8i_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFVAHVESTc VLNDAGTPQD FTYcVSFNKD LLAcWDPDVG KIVPCEFGVL DATA SEQUENCE SRLAEIISNI LNEQESLIHR LQNGLQDcAT HTQPFWDVLT HRTRAPSVRV DATA SEQUENCE AQTTPFNTRE PVMLAcYVWG FYPADVTITW MKNGQLVPSH SNKEKTAQPN DATA SEQUENCE GDWTYQTVSY LALTPSYGDV YTcVVQHSGT SEPIRGDWTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.742 174.900 -0.263 0.000 0.946 1 G CA 0.000 44.952 45.100 -0.247 0.000 0.502 2 F N 0.608 120.520 119.950 -0.063 0.000 2.403 2 F HA 0.630 5.158 4.527 0.002 0.000 0.320 2 F C 0.581 176.193 175.800 -0.314 0.000 1.176 2 F CA -0.597 57.273 58.000 -0.217 0.000 1.206 2 F CB 1.631 40.478 39.000 -0.255 0.000 1.235 2 F HN -0.136 nan 8.300 nan 0.000 0.565 3 V N 0.724 120.500 119.914 -0.229 0.000 2.841 3 V HA 0.767 4.888 4.120 0.002 0.000 0.310 3 V C -0.782 175.074 176.094 -0.397 0.000 1.090 3 V CA -0.907 61.228 62.300 -0.274 0.000 0.930 3 V CB 1.674 33.383 31.823 -0.191 0.000 1.014 3 V HN 0.889 nan 8.190 nan 0.000 0.425 4 A N 2.481 125.103 122.820 -0.330 0.000 2.401 4 A HA 0.949 5.270 4.320 0.002 0.000 0.310 4 A C -1.354 176.092 177.584 -0.229 0.000 1.075 4 A CA -0.507 51.430 52.037 -0.167 0.000 0.746 4 A CB 1.279 20.256 19.000 -0.037 0.000 1.277 4 A HN 0.998 nan 8.150 nan 0.000 0.425 5 H N -0.320 118.713 119.070 -0.061 0.000 2.637 5 H HA 0.577 5.134 4.556 0.002 0.000 0.363 5 H C -0.923 174.353 175.328 -0.087 0.000 1.131 5 H CA -0.810 55.197 56.048 -0.068 0.000 1.183 5 H CB 1.861 31.580 29.762 -0.072 0.000 1.637 5 H HN 0.272 nan 8.280 nan 0.000 0.531 6 V N 2.448 122.354 119.914 -0.013 0.000 2.266 6 V HA 0.161 4.282 4.120 0.002 0.000 0.266 6 V C 0.067 176.013 176.094 -0.247 0.000 1.036 6 V CA -0.546 61.652 62.300 -0.169 0.000 0.828 6 V CB 0.433 32.177 31.823 -0.131 0.000 1.081 6 V HN 0.737 nan 8.190 nan 0.000 0.449 7 E N 2.558 122.616 120.200 -0.237 0.000 2.249 7 E HA 0.567 4.918 4.350 0.002 0.000 0.280 7 E C -0.181 176.234 176.600 -0.307 0.000 1.016 7 E CA -0.237 56.040 56.400 -0.204 0.000 0.830 7 E CB 1.181 30.811 29.700 -0.116 0.000 1.081 7 E HN 0.659 nan 8.360 nan 0.000 0.395 8 S N 2.313 117.862 115.700 -0.252 0.000 2.652 8 S HA 0.299 4.770 4.470 0.002 0.000 0.252 8 S C -0.550 173.854 174.600 -0.326 0.000 1.219 8 S CA -0.936 57.086 58.200 -0.298 0.000 1.151 8 S CB 1.433 64.519 63.200 -0.191 0.000 1.080 8 S HN 0.310 nan 8.310 nan 0.000 0.481 9 T N 2.473 116.820 114.554 -0.346 0.000 2.845 9 T HA 0.447 4.798 4.350 0.002 0.000 0.288 9 T C -0.385 174.082 174.700 -0.388 0.000 0.980 9 T CA -0.380 61.561 62.100 -0.266 0.000 1.071 9 T CB 0.829 69.607 68.868 -0.149 0.000 0.941 9 T HN 0.865 nan 8.240 nan 0.000 0.487 10 c N 5.251 123.729 118.600 -0.205 0.000 2.316 10 c HA 0.682 5.253 4.570 0.002 0.000 0.324 10 c C -0.431 173.674 174.090 0.024 0.000 1.226 10 c CA -0.478 55.794 56.329 -0.095 0.000 1.450 10 c CB -1.010 41.486 42.510 -0.024 0.000 2.123 10 c HN 0.708 nan 8.230 nan 0.000 0.454 11 V N 7.472 127.411 119.914 0.042 0.000 2.427 11 V HA 0.671 4.792 4.120 0.002 0.000 0.286 11 V C -0.367 175.756 176.094 0.049 0.000 1.034 11 V CA -0.190 62.154 62.300 0.074 0.000 0.893 11 V CB 1.310 33.171 31.823 0.062 0.000 0.982 11 V HN 0.755 nan 8.190 nan 0.000 0.452 12 L N 4.426 125.695 121.223 0.078 0.000 2.424 12 L HA 0.598 4.939 4.340 0.002 0.000 0.258 12 L C -0.134 176.832 176.870 0.161 0.000 0.995 12 L CA -0.617 54.197 54.840 -0.044 0.000 0.821 12 L CB 1.961 43.705 42.059 -0.526 0.000 1.383 12 L HN 0.711 nan 8.230 nan 0.000 0.410 13 N N -0.808 117.954 118.700 0.104 0.000 2.476 13 N HA 0.283 5.024 4.740 0.002 0.000 0.287 13 N C -0.550 175.160 175.510 0.334 0.000 1.262 13 N CA -0.589 52.577 53.050 0.193 0.000 0.980 13 N CB 0.216 38.765 38.487 0.104 0.000 1.163 13 N HN 0.571 nan 8.380 nan 0.000 0.592 14 D N -1.504 119.080 120.400 0.307 0.000 2.352 14 D HA 0.382 5.023 4.640 0.002 0.000 0.238 14 D C 1.019 177.510 176.300 0.319 0.000 1.286 14 D CA 1.882 56.109 54.000 0.379 0.000 0.923 14 D CB 0.164 41.102 40.800 0.231 0.000 1.146 14 D HN 0.784 nan 8.370 nan 0.000 0.471 15 A N -0.199 122.826 122.820 0.341 0.000 1.345 15 A HA -0.063 4.258 4.320 0.002 0.000 0.221 15 A C 1.577 179.244 177.584 0.138 0.000 0.422 15 A CA 1.814 53.987 52.037 0.227 0.000 1.098 15 A CB -1.886 17.190 19.000 0.126 0.000 1.468 15 A HN 1.641 nan 8.150 nan 0.000 0.722 16 G N -2.504 106.252 108.800 -0.074 0.000 2.507 16 G HA2 0.452 4.413 3.960 0.002 0.000 0.225 16 G HA3 0.452 4.413 3.960 0.002 0.000 0.225 16 G C -0.191 174.513 174.900 -0.328 0.000 1.078 16 G CA 0.674 45.509 45.100 -0.443 0.000 0.939 16 G HN 1.536 nan 8.290 nan 0.000 0.538 17 T N 2.505 116.929 114.554 -0.217 0.000 2.743 17 T HA 0.549 4.900 4.350 0.002 0.000 0.292 17 T C -2.479 172.134 174.700 -0.146 0.000 0.972 17 T CA -1.246 60.771 62.100 -0.138 0.000 0.967 17 T CB 2.230 71.066 68.868 -0.054 0.000 0.926 17 T HN 0.042 nan 8.240 nan 0.000 0.459 18 P HA 0.221 nan 4.420 nan 0.000 0.268 18 P C 0.268 177.555 177.300 -0.022 0.000 1.205 18 P CA 0.010 63.063 63.100 -0.079 0.000 0.771 18 P CB 0.741 32.416 31.700 -0.041 0.000 0.858 19 Q N 0.707 120.514 119.800 0.013 0.000 2.342 19 Q HA 0.188 4.529 4.340 0.002 0.000 0.261 19 Q C -0.312 175.722 176.000 0.056 0.000 0.841 19 Q CA 0.538 56.359 55.803 0.030 0.000 0.969 19 Q CB 0.660 29.418 28.738 0.032 0.000 1.136 19 Q HN 0.442 nan 8.270 nan 0.000 0.528 20 D N -1.589 118.864 120.400 0.088 0.000 2.622 20 D HA 0.434 5.075 4.640 0.002 0.000 0.255 20 D C -1.808 174.625 176.300 0.221 0.000 1.246 20 D CA -0.531 53.543 54.000 0.123 0.000 0.795 20 D CB 1.206 42.052 40.800 0.076 0.000 1.369 20 D HN -0.072 nan 8.370 nan 0.000 0.425 21 F N 0.619 120.613 119.950 0.073 0.000 2.650 21 F HA 0.583 5.111 4.527 0.002 0.000 0.310 21 F C -1.165 174.736 175.800 0.167 0.000 1.112 21 F CA -0.059 58.008 58.000 0.113 0.000 0.986 21 F CB 1.886 40.970 39.000 0.140 0.000 1.285 21 F HN 0.399 nan 8.300 nan 0.000 0.440 22 T N 1.368 115.819 114.554 -0.172 0.000 2.843 22 T HA 0.544 4.895 4.350 0.002 0.000 0.302 22 T C -1.946 172.772 174.700 0.030 0.000 1.232 22 T CA -0.892 61.270 62.100 0.104 0.000 1.009 22 T CB 2.110 71.001 68.868 0.038 0.000 1.254 22 T HN 0.718 nan 8.240 nan 0.000 0.504 23 Y N -0.385 119.985 120.300 0.117 0.000 2.401 23 Y HA 0.569 5.120 4.550 0.002 0.000 0.330 23 Y C -1.651 174.305 175.900 0.094 0.000 1.071 23 Y CA -0.819 57.331 58.100 0.085 0.000 1.049 23 Y CB 1.463 40.014 38.460 0.152 0.000 1.239 23 Y HN 1.180 nan 8.280 nan 0.000 0.437 24 c N 5.555 124.109 118.600 -0.076 0.000 2.811 24 c HA 0.620 5.191 4.570 0.002 0.000 0.352 24 c C -0.860 173.192 174.090 -0.064 0.000 1.098 24 c CA -1.164 55.178 56.329 0.022 0.000 1.295 24 c CB 0.955 43.467 42.510 0.002 0.000 1.758 24 c HN 0.670 nan 8.230 nan 0.000 0.488 25 V N 3.385 123.325 119.914 0.044 0.000 2.481 25 V HA 0.738 4.859 4.120 0.002 0.000 0.286 25 V C -0.045 176.083 176.094 0.056 0.000 1.042 25 V CA 0.095 62.426 62.300 0.053 0.000 0.928 25 V CB 1.964 33.856 31.823 0.116 0.000 0.986 25 V HN 1.031 nan 8.190 nan 0.000 0.462 26 S N 4.834 120.585 115.700 0.085 0.000 2.720 26 S HA 0.538 5.009 4.470 0.002 0.000 0.278 26 S C -0.996 173.711 174.600 0.179 0.000 1.172 26 S CA -0.509 57.746 58.200 0.091 0.000 1.019 26 S CB 1.139 64.327 63.200 -0.021 0.000 1.049 26 S HN 0.510 nan 8.310 nan 0.000 0.483 27 F N 3.739 123.702 119.950 0.022 0.000 2.399 27 F HA 0.611 5.139 4.527 0.002 0.000 0.334 27 F C 0.854 176.658 175.800 0.007 0.000 1.097 27 F CA 0.573 58.573 58.000 -0.001 0.000 1.076 27 F CB 0.691 39.633 39.000 -0.096 0.000 1.162 27 F HN 0.834 nan 8.300 nan 0.000 0.495 28 N N 2.307 120.748 118.700 -0.433 0.000 2.615 28 N HA -0.285 4.456 4.740 0.002 0.000 0.167 28 N C 0.288 175.823 175.510 0.041 0.000 0.858 28 N CA 1.431 54.442 53.050 -0.066 0.000 0.890 28 N CB -0.203 38.375 38.487 0.152 0.000 0.837 28 N HN 0.759 nan 8.380 nan 0.000 0.671 29 K N -0.021 120.418 120.400 0.066 0.000 2.426 29 K HA 0.031 4.352 4.320 0.002 0.000 0.193 29 K C -0.260 176.337 176.600 -0.005 0.000 1.028 29 K CA -0.052 56.247 56.287 0.019 0.000 1.047 29 K CB -0.140 32.372 32.500 0.020 0.000 0.821 29 K HN 0.421 nan 8.250 nan 0.000 0.513 30 D N 1.271 121.692 120.400 0.035 0.000 2.362 30 D HA 0.051 4.692 4.640 0.002 0.000 0.242 30 D C -0.815 175.488 176.300 0.005 0.000 1.132 30 D CA -0.068 53.946 54.000 0.023 0.000 0.907 30 D CB 0.766 41.595 40.800 0.048 0.000 1.195 30 D HN -0.091 nan 8.370 nan 0.000 0.429 31 L N 4.008 125.216 121.223 -0.025 0.000 2.295 31 L HA 0.273 4.614 4.340 0.002 0.000 0.285 31 L C 0.431 177.273 176.870 -0.047 0.000 1.035 31 L CA -0.585 54.232 54.840 -0.039 0.000 0.806 31 L CB 0.948 42.972 42.059 -0.059 0.000 1.214 31 L HN 0.489 nan 8.230 nan 0.000 0.426 32 L N 4.312 125.522 121.223 -0.022 0.000 2.370 32 L HA 0.550 4.891 4.340 0.002 0.000 0.191 32 L C 0.540 177.378 176.870 -0.054 0.000 1.203 32 L CA 0.280 55.097 54.840 -0.038 0.000 0.825 32 L CB -0.321 41.743 42.059 0.008 0.000 1.048 32 L HN 0.685 nan 8.230 nan 0.000 0.487 33 A N -1.255 121.568 122.820 0.006 0.000 2.498 33 A HA 0.642 4.963 4.320 0.002 0.000 0.298 33 A C -1.469 176.173 177.584 0.097 0.000 1.075 33 A CA -0.421 51.635 52.037 0.032 0.000 0.714 33 A CB 1.592 20.626 19.000 0.056 0.000 1.299 33 A HN 0.314 nan 8.150 nan 0.000 0.407 34 c N 0.131 118.800 118.600 0.115 0.000 2.712 34 c HA 0.663 5.234 4.570 0.002 0.000 0.308 34 c C -0.452 173.797 174.090 0.265 0.000 1.201 34 c CA -0.605 55.838 56.329 0.189 0.000 1.554 34 c CB 1.120 43.700 42.510 0.118 0.000 2.117 34 c HN 0.927 nan 8.230 nan 0.000 0.480 35 W N 2.387 123.771 121.300 0.139 0.000 2.150 35 W HA 0.417 5.078 4.660 0.002 0.000 0.341 35 W C -0.047 176.522 176.519 0.084 0.000 1.276 35 W CA 0.642 58.049 57.345 0.102 0.000 1.238 35 W CB 0.434 29.970 29.460 0.127 0.000 1.128 35 W HN 0.597 nan 8.180 nan 0.000 0.581 36 D N 6.152 126.291 120.400 -0.436 0.000 2.346 36 D HA 0.209 4.850 4.640 0.002 0.000 0.255 36 D C -1.520 174.243 176.300 -0.896 0.000 1.276 36 D CA -1.946 51.773 54.000 -0.468 0.000 0.941 36 D CB 1.570 42.237 40.800 -0.223 0.000 1.199 36 D HN 0.080 nan 8.370 nan 0.000 0.537 37 P HA -0.144 nan 4.420 nan 0.000 0.222 37 P C 0.648 177.644 177.300 -0.507 0.000 1.142 37 P CA 0.756 63.212 63.100 -1.073 0.000 0.788 37 P CB 0.840 32.129 31.700 -0.685 0.000 0.767 38 D N -0.095 120.090 120.400 -0.358 0.000 2.107 38 D HA -0.083 4.558 4.640 0.002 0.000 0.204 38 D C 1.985 178.176 176.300 -0.182 0.000 0.978 38 D CA 0.937 54.815 54.000 -0.205 0.000 0.852 38 D CB -0.692 40.021 40.800 -0.144 0.000 1.008 38 D HN -0.097 nan 8.370 nan 0.000 0.458 39 V N -0.287 119.514 119.914 -0.188 0.000 2.970 39 V HA 0.065 4.186 4.120 0.002 0.000 0.260 39 V C 1.915 177.934 176.094 -0.125 0.000 1.100 39 V CA 1.175 63.401 62.300 -0.124 0.000 1.122 39 V CB -0.592 31.177 31.823 -0.091 0.000 0.721 39 V HN 0.508 nan 8.190 nan 0.000 0.483 40 G N 0.323 108.977 108.800 -0.244 0.000 2.189 40 G HA2 -0.310 3.651 3.960 0.002 0.000 0.267 40 G HA3 -0.310 3.651 3.960 0.002 0.000 0.267 40 G C 0.269 175.238 174.900 0.115 0.000 0.975 40 G CA 0.865 45.886 45.100 -0.130 0.000 0.644 40 G HN 0.546 nan 8.290 nan 0.000 0.537 41 K N -0.678 119.739 120.400 0.027 0.000 2.313 41 K HA 0.725 5.046 4.320 0.002 0.000 0.235 41 K C -0.055 176.710 176.600 0.276 0.000 1.035 41 K CA -1.185 55.230 56.287 0.213 0.000 0.868 41 K CB 1.699 34.264 32.500 0.108 0.000 1.232 41 K HN 0.070 nan 8.250 nan 0.000 0.459 42 I N 2.536 123.308 120.570 0.337 0.000 2.308 42 I HA 0.086 4.257 4.170 0.002 0.000 0.293 42 I C -0.517 175.693 176.117 0.155 0.000 1.078 42 I CA -0.591 60.893 61.300 0.307 0.000 1.292 42 I CB 0.796 38.933 38.000 0.229 0.000 1.423 42 I HN 0.142 nan 8.210 nan 0.000 0.493 43 V N 8.924 128.908 119.914 0.117 0.000 2.481 43 V HA 0.319 4.440 4.120 0.002 0.000 0.286 43 V C -2.107 174.012 176.094 0.042 0.000 1.042 43 V CA -1.778 60.562 62.300 0.067 0.000 0.928 43 V CB 1.319 33.167 31.823 0.042 0.000 0.986 43 V HN 0.546 nan 8.190 nan 0.000 0.462 44 P HA 0.399 nan 4.420 nan 0.000 0.274 44 P C -0.567 176.596 177.300 -0.228 0.000 1.246 44 P CA -0.107 62.941 63.100 -0.086 0.000 0.795 44 P CB 0.705 32.365 31.700 -0.067 0.000 1.006 45 C N -1.185 117.873 119.300 -0.404 0.000 4.337 45 C HA 0.303 4.764 4.460 0.002 0.000 0.261 45 C C -0.266 174.154 174.990 -0.950 0.000 4.123 45 C CA -0.480 58.194 59.018 -0.574 0.000 1.751 45 C CB -0.551 27.046 27.740 -0.239 0.000 4.928 45 C HN 0.381 nan 8.230 nan 0.000 0.515 46 E N 2.064 121.953 120.200 -0.518 0.000 1.517 46 E HA -0.146 4.205 4.350 0.002 0.000 0.274 46 E C -0.708 175.719 176.600 -0.288 0.000 0.503 46 E CA 0.459 56.667 56.400 -0.321 0.000 0.958 46 E CB -1.070 28.561 29.700 -0.115 0.000 0.809 46 E HN 0.497 nan 8.360 nan 0.000 0.336 47 F N 0.715 120.672 119.950 0.012 0.000 2.668 47 F HA 0.210 4.738 4.527 0.002 0.000 0.365 47 F C 1.695 177.500 175.800 0.008 0.000 1.165 47 F CA -0.042 57.963 58.000 0.008 0.000 1.344 47 F CB -0.272 38.733 39.000 0.007 0.000 1.658 47 F HN 0.198 nan 8.300 nan 0.000 0.620 48 G N 0.142 109.006 108.800 0.107 0.000 2.714 48 G HA2 0.157 4.118 3.960 0.002 0.000 0.197 48 G HA3 0.157 4.118 3.960 0.002 0.000 0.197 48 G C 1.041 175.979 174.900 0.064 0.000 1.449 48 G CA 0.082 45.231 45.100 0.082 0.000 1.065 48 G HN 0.215 nan 8.290 nan 0.000 0.575 49 V N -0.239 119.701 119.914 0.043 0.000 2.594 49 V HA 0.010 4.131 4.120 0.002 0.000 0.253 49 V C 2.031 178.132 176.094 0.013 0.000 1.069 49 V CA 1.496 63.814 62.300 0.031 0.000 1.082 49 V CB -0.548 31.293 31.823 0.029 0.000 0.680 49 V HN 0.396 nan 8.190 nan 0.000 0.469 50 L N 0.286 121.510 121.223 0.001 0.000 2.688 50 L HA 0.161 4.502 4.340 0.002 0.000 0.234 50 L C 2.207 179.064 176.870 -0.021 0.000 1.192 50 L CA 0.316 55.137 54.840 -0.032 0.000 0.984 50 L CB -0.462 41.565 42.059 -0.054 0.000 1.232 50 L HN 0.226 nan 8.230 nan 0.000 0.465 51 S N 0.417 116.130 115.700 0.021 0.000 2.374 51 S HA -0.245 4.226 4.470 0.002 0.000 0.227 51 S C 2.090 176.708 174.600 0.029 0.000 1.037 51 S CA 1.521 59.754 58.200 0.055 0.000 1.024 51 S CB -0.183 63.094 63.200 0.128 0.000 0.861 51 S HN 0.474 nan 8.310 nan 0.000 0.456 52 R N 0.555 121.063 120.500 0.012 0.000 2.082 52 R HA -0.139 4.202 4.340 0.002 0.000 0.234 52 R C 2.355 178.641 176.300 -0.023 0.000 1.136 52 R CA 1.675 57.774 56.100 -0.001 0.000 0.935 52 R CB -0.643 29.650 30.300 -0.013 0.000 0.842 52 R HN 0.344 nan 8.270 nan 0.000 0.430 53 L N 0.949 122.139 121.223 -0.055 0.000 2.051 53 L HA -0.196 4.145 4.340 0.002 0.000 0.214 53 L C 2.231 179.067 176.870 -0.057 0.000 1.076 53 L CA 2.248 57.038 54.840 -0.084 0.000 0.758 53 L CB -0.951 41.018 42.059 -0.150 0.000 0.890 53 L HN 0.334 nan 8.230 nan 0.000 0.433 54 A N -0.607 122.185 122.820 -0.047 0.000 1.859 54 A HA -0.309 4.012 4.320 0.002 0.000 0.217 54 A C 2.123 179.700 177.584 -0.013 0.000 1.198 54 A CA 2.169 54.181 52.037 -0.041 0.000 0.629 54 A CB -0.872 18.082 19.000 -0.076 0.000 0.830 54 A HN 0.644 nan 8.150 nan 0.000 0.446 55 E N -0.320 119.882 120.200 0.003 0.000 2.048 55 E HA -0.239 4.112 4.350 0.002 0.000 0.202 55 E C 1.961 178.570 176.600 0.015 0.000 1.021 55 E CA 1.619 58.032 56.400 0.020 0.000 0.825 55 E CB -0.499 29.218 29.700 0.028 0.000 0.756 55 E HN 0.732 nan 8.360 nan 0.000 0.454 56 I N 1.248 121.819 120.570 0.002 0.000 2.052 56 I HA -0.338 3.833 4.170 0.002 0.000 0.235 56 I C 2.435 178.556 176.117 0.008 0.000 1.046 56 I CA 0.960 62.259 61.300 -0.001 0.000 1.308 56 I CB -0.642 37.347 38.000 -0.018 0.000 1.031 56 I HN 0.138 nan 8.210 nan 0.000 0.395 57 I N 1.436 122.009 120.570 0.004 0.000 2.141 57 I HA -0.401 3.770 4.170 0.002 0.000 0.243 57 I C 2.924 179.067 176.117 0.044 0.000 1.035 57 I CA 2.586 63.901 61.300 0.024 0.000 1.302 57 I CB -1.725 36.292 38.000 0.029 0.000 1.006 57 I HN 0.471 nan 8.210 nan 0.000 0.413 58 S N 1.020 116.747 115.700 0.045 0.000 2.356 58 S HA -0.204 4.267 4.470 0.002 0.000 0.223 58 S C 1.682 176.311 174.600 0.048 0.000 1.032 58 S CA 1.591 59.826 58.200 0.059 0.000 1.005 58 S CB -1.220 62.017 63.200 0.061 0.000 0.867 58 S HN 0.560 nan 8.310 nan 0.000 0.449 59 N N 1.887 120.609 118.700 0.037 0.000 2.018 59 N HA -0.105 4.636 4.740 0.002 0.000 0.196 59 N C 1.592 177.118 175.510 0.026 0.000 1.043 59 N CA 1.653 54.722 53.050 0.031 0.000 0.856 59 N CB -0.572 37.929 38.487 0.023 0.000 1.042 59 N HN 0.261 nan 8.380 nan 0.000 0.423 60 I N 1.300 121.884 120.570 0.023 0.000 2.118 60 I HA -0.263 3.908 4.170 0.002 0.000 0.241 60 I C 2.104 178.232 176.117 0.018 0.000 1.070 60 I CA 1.350 62.661 61.300 0.020 0.000 1.327 60 I CB -0.683 37.330 38.000 0.021 0.000 1.034 60 I HN 0.183 nan 8.210 nan 0.000 0.405 61 L N -0.100 121.138 121.223 0.024 0.000 2.131 61 L HA -0.209 4.132 4.340 0.002 0.000 0.210 61 L C 2.267 179.128 176.870 -0.014 0.000 1.092 61 L CA 1.081 55.924 54.840 0.005 0.000 0.759 61 L CB -0.805 41.268 42.059 0.022 0.000 0.903 61 L HN 0.343 nan 8.230 nan 0.000 0.435 62 N N 0.870 119.578 118.700 0.014 0.000 2.142 62 N HA -0.168 4.573 4.740 0.002 0.000 0.186 62 N C 1.077 176.595 175.510 0.013 0.000 1.023 62 N CA 1.246 54.310 53.050 0.024 0.000 0.852 62 N CB -0.219 38.296 38.487 0.046 0.000 0.998 62 N HN 0.560 nan 8.380 nan 0.000 0.424 63 E N 1.400 121.607 120.200 0.012 0.000 2.705 63 E HA 0.007 4.358 4.350 0.002 0.000 0.272 63 E C -0.576 176.024 176.600 0.000 0.000 1.528 63 E CA 0.119 56.524 56.400 0.009 0.000 1.750 63 E CB -0.200 29.507 29.700 0.011 0.000 1.439 63 E HN 0.123 nan 8.360 nan 0.000 0.449 64 Q N 2.204 121.998 119.800 -0.010 0.000 2.533 64 Q HA 0.002 4.343 4.340 0.002 0.000 0.251 64 Q C 0.712 176.697 176.000 -0.025 0.000 0.966 64 Q CA -0.285 55.507 55.803 -0.020 0.000 0.714 64 Q CB 1.408 30.127 28.738 -0.031 0.000 1.284 64 Q HN 0.379 nan 8.270 nan 0.000 0.478 65 E N 0.997 121.191 120.200 -0.011 0.000 2.136 65 E HA -0.260 4.091 4.350 0.002 0.000 0.208 65 E C 0.719 177.318 176.600 -0.001 0.000 1.035 65 E CA 2.275 58.675 56.400 0.001 0.000 0.838 65 E CB -0.286 29.410 29.700 -0.006 0.000 0.748 65 E HN 0.315 nan 8.360 nan 0.000 0.459 66 S N 1.771 117.454 115.700 -0.027 0.000 2.351 66 S HA -0.139 4.332 4.470 0.002 0.000 0.220 66 S C 2.030 176.596 174.600 -0.056 0.000 1.035 66 S CA 1.264 59.442 58.200 -0.037 0.000 1.031 66 S CB -0.670 62.506 63.200 -0.040 0.000 0.928 66 S HN 0.286 nan 8.310 nan 0.000 0.433 67 L N 2.362 123.526 121.223 -0.099 0.000 1.971 67 L HA -0.135 4.206 4.340 0.002 0.000 0.215 67 L C 2.040 178.730 176.870 -0.300 0.000 1.072 67 L CA 1.764 56.480 54.840 -0.206 0.000 0.758 67 L CB -0.770 41.156 42.059 -0.223 0.000 0.889 67 L HN 0.237 nan 8.230 nan 0.000 0.433 68 I N -0.716 119.724 120.570 -0.216 0.000 2.163 68 I HA -0.344 3.827 4.170 0.002 0.000 0.243 68 I C 2.605 178.597 176.117 -0.209 0.000 1.085 68 I CA 1.858 63.023 61.300 -0.225 0.000 1.347 68 I CB -1.657 36.312 38.000 -0.051 0.000 1.044 68 I HN 0.512 nan 8.210 nan 0.000 0.408 69 H N 1.360 120.331 119.070 -0.165 0.000 2.521 69 H HA -0.100 4.457 4.556 0.002 0.000 0.286 69 H C 2.320 177.539 175.328 -0.181 0.000 1.034 69 H CA 1.190 57.159 56.048 -0.131 0.000 1.278 69 H CB 0.122 29.836 29.762 -0.080 0.000 1.386 69 H HN 0.297 nan 8.280 nan 0.000 0.567 70 R N 0.136 120.577 120.500 -0.098 0.000 2.062 70 R HA -0.038 4.303 4.340 0.002 0.000 0.226 70 R C 2.418 178.519 176.300 -0.331 0.000 1.125 70 R CA 0.747 56.762 56.100 -0.142 0.000 0.966 70 R CB -0.063 30.157 30.300 -0.134 0.000 0.861 70 R HN 0.229 nan 8.270 nan 0.000 0.433 71 L N 0.957 121.824 121.223 -0.593 0.000 1.976 71 L HA -0.225 4.116 4.340 0.002 0.000 0.209 71 L C 2.792 179.072 176.870 -0.982 0.000 1.071 71 L CA 1.298 55.499 54.840 -1.065 0.000 0.746 71 L CB -0.896 39.981 42.059 -1.971 0.000 0.890 71 L HN 0.287 nan 8.230 nan 0.000 0.432 72 Q N 0.136 119.541 119.800 -0.659 0.000 2.103 72 Q HA -0.332 4.009 4.340 0.002 0.000 0.213 72 Q C 1.944 177.883 176.000 -0.102 0.000 1.008 72 Q CA 2.373 58.161 55.803 -0.026 0.000 0.879 72 Q CB -0.872 27.782 28.738 -0.138 0.000 0.946 72 Q HN 0.627 nan 8.270 nan 0.000 0.413 73 N N -0.436 118.123 118.700 -0.234 0.000 2.188 73 N HA -0.142 4.599 4.740 0.002 0.000 0.184 73 N C 1.753 177.120 175.510 -0.238 0.000 1.018 73 N CA 0.626 53.568 53.050 -0.180 0.000 0.858 73 N CB -0.086 38.334 38.487 -0.112 0.000 0.989 73 N HN 0.296 nan 8.380 nan 0.000 0.426 74 G N 2.331 110.879 108.800 -0.421 0.000 3.697 74 G HA2 -0.408 3.553 3.960 0.002 0.000 0.307 74 G HA3 -0.408 3.553 3.960 0.002 0.000 0.307 74 G C 1.192 175.748 174.900 -0.573 0.000 1.169 74 G CA 1.573 46.191 45.100 -0.803 0.000 1.169 74 G HN 0.338 nan 8.290 nan 0.000 1.307 75 L N 0.013 120.993 121.223 -0.406 0.000 2.089 75 L HA -0.231 4.110 4.340 0.002 0.000 0.213 75 L C 3.235 180.049 176.870 -0.094 0.000 1.079 75 L CA 2.038 56.795 54.840 -0.139 0.000 0.758 75 L CB -0.511 41.517 42.059 -0.051 0.000 0.891 75 L HN 0.463 nan 8.230 nan 0.000 0.433 76 Q N -0.507 119.232 119.800 -0.102 0.000 2.167 76 Q HA -0.241 4.100 4.340 0.002 0.000 0.202 76 Q C 1.750 177.722 176.000 -0.046 0.000 0.970 76 Q CA 1.884 57.648 55.803 -0.065 0.000 0.855 76 Q CB -0.104 28.601 28.738 -0.055 0.000 0.911 76 Q HN 0.598 nan 8.270 nan 0.000 0.438 77 D N -0.079 120.290 120.400 -0.051 0.000 2.077 77 D HA -0.150 4.491 4.640 0.002 0.000 0.196 77 D C 1.886 178.220 176.300 0.057 0.000 0.986 77 D CA 1.301 55.312 54.000 0.018 0.000 0.829 77 D CB -0.292 40.528 40.800 0.033 0.000 0.983 77 D HN 0.128 nan 8.370 nan 0.000 0.453 78 c N 0.394 119.019 118.600 0.041 0.000 2.381 78 c HA -0.237 4.334 4.570 0.002 0.000 0.273 78 c C 2.874 176.942 174.090 -0.037 0.000 1.160 78 c CA 1.452 57.807 56.329 0.044 0.000 1.817 78 c CB -1.452 41.111 42.510 0.088 0.000 2.123 78 c HN 0.557 nan 8.230 nan 0.000 0.464 79 A N -0.282 122.497 122.820 -0.067 0.000 1.825 79 A HA -0.139 4.182 4.320 0.002 0.000 0.214 79 A C 2.209 179.742 177.584 -0.086 0.000 1.206 79 A CA 2.567 54.530 52.037 -0.123 0.000 0.609 79 A CB -1.400 17.538 19.000 -0.103 0.000 0.851 79 A HN 0.577 nan 8.150 nan 0.000 0.445 80 T N -0.864 113.669 114.554 -0.034 0.000 2.635 80 T HA -0.285 4.066 4.350 0.002 0.000 0.267 80 T C 1.810 176.503 174.700 -0.011 0.000 1.040 80 T CA 2.059 64.144 62.100 -0.024 0.000 1.156 80 T CB -0.750 68.117 68.868 -0.001 0.000 0.863 80 T HN 0.722 nan 8.240 nan 0.000 0.430 81 H N 1.148 120.187 119.070 -0.053 0.000 2.353 81 H HA -0.154 4.403 4.556 0.002 0.000 0.298 81 H C 2.485 177.738 175.328 -0.124 0.000 1.103 81 H CA 2.168 58.208 56.048 -0.014 0.000 1.293 81 H CB -0.032 29.769 29.762 0.065 0.000 1.372 81 H HN 0.560 nan 8.280 nan 0.000 0.501 82 T N -2.785 111.763 114.554 -0.011 0.000 3.010 82 T HA -0.088 4.263 4.350 0.002 0.000 0.252 82 T C 1.989 176.335 174.700 -0.591 0.000 1.047 82 T CA 0.440 62.347 62.100 -0.322 0.000 1.140 82 T CB -0.097 68.749 68.868 -0.038 0.000 0.885 82 T HN 0.198 nan 8.240 nan 0.000 0.464 83 Q N 2.162 121.791 119.800 -0.286 0.000 2.066 83 Q HA -0.159 4.182 4.340 0.002 0.000 0.216 83 Q C -0.385 175.516 176.000 -0.166 0.000 1.035 83 Q CA 2.983 58.684 55.803 -0.170 0.000 0.897 83 Q CB -1.631 27.041 28.738 -0.109 0.000 1.010 83 Q HN 0.437 nan 8.270 nan 0.000 0.416 84 P HA -0.175 nan 4.420 nan 0.000 0.219 84 P C 0.991 178.314 177.300 0.038 0.000 1.145 84 P CA 1.871 64.926 63.100 -0.075 0.000 0.813 84 P CB -0.479 31.200 31.700 -0.036 0.000 0.771 85 F N -6.295 113.750 119.950 0.158 0.000 2.817 85 F HA 0.386 4.914 4.527 0.002 0.000 0.333 85 F C 2.233 178.142 175.800 0.182 0.000 1.085 85 F CA -1.078 57.005 58.000 0.138 0.000 1.170 85 F CB -1.029 38.029 39.000 0.096 0.000 1.066 85 F HN -0.225 nan 8.300 nan 0.000 0.564 86 W N 3.532 124.839 121.300 0.012 0.000 2.325 86 W HA -0.231 4.430 4.660 0.002 0.000 0.299 86 W C 1.669 178.228 176.519 0.066 0.000 1.215 86 W CA 2.347 59.746 57.345 0.091 0.000 1.244 86 W CB -0.183 29.261 29.460 -0.026 0.000 1.140 86 W HN 0.232 nan 8.180 nan 0.000 0.523 87 D N -0.207 120.326 120.400 0.223 0.000 2.097 87 D HA -0.173 4.468 4.640 0.002 0.000 0.197 87 D C 2.174 178.510 176.300 0.061 0.000 0.984 87 D CA 1.772 55.853 54.000 0.134 0.000 0.826 87 D CB -0.104 40.833 40.800 0.228 0.000 0.973 87 D HN -0.026 nan 8.370 nan 0.000 0.460 88 V N 1.720 121.711 119.914 0.128 0.000 2.231 88 V HA -0.280 3.841 4.120 0.002 0.000 0.248 88 V C 2.810 178.949 176.094 0.075 0.000 1.054 88 V CA 1.362 63.734 62.300 0.119 0.000 1.015 88 V CB -0.630 31.273 31.823 0.133 0.000 0.638 88 V HN 0.260 nan 8.190 nan 0.000 0.444 89 L N 0.448 121.697 121.223 0.043 0.000 1.970 89 L HA -0.208 4.133 4.340 0.002 0.000 0.212 89 L C 2.852 179.660 176.870 -0.103 0.000 1.071 89 L CA 2.407 57.261 54.840 0.023 0.000 0.751 89 L CB -1.434 40.605 42.059 -0.034 0.000 0.889 89 L HN 0.604 nan 8.230 nan 0.000 0.432 90 T N -3.777 110.511 114.554 -0.443 0.000 2.897 90 T HA -0.224 4.127 4.350 0.002 0.000 0.271 90 T C 0.862 175.331 174.700 -0.385 0.000 1.084 90 T CA 1.299 63.075 62.100 -0.540 0.000 1.123 90 T CB -0.565 67.824 68.868 -0.799 0.000 0.865 90 T HN 0.525 nan 8.240 nan 0.000 0.496 91 H N 0.201 119.277 119.070 0.009 0.000 2.528 91 H HA 0.450 5.007 4.556 0.002 0.000 0.256 91 H C 0.110 175.487 175.328 0.083 0.000 1.204 91 H CA -0.820 55.252 56.048 0.039 0.000 0.955 91 H CB 0.457 30.242 29.762 0.039 0.000 1.817 91 H HN 0.159 nan 8.280 nan 0.000 0.579 92 R N 2.048 122.676 120.500 0.215 0.000 2.387 92 R HA 0.385 4.726 4.340 0.002 0.000 0.314 92 R C -1.062 175.433 176.300 0.325 0.000 0.958 92 R CA -0.388 55.862 56.100 0.251 0.000 0.846 92 R CB 1.025 31.487 30.300 0.270 0.000 1.147 92 R HN 0.330 nan 8.270 nan 0.000 0.447 93 T N 1.349 116.065 114.554 0.269 0.000 2.916 93 T HA 0.546 4.897 4.350 0.002 0.000 0.305 93 T C -0.840 174.021 174.700 0.268 0.000 1.119 93 T CA -1.169 61.107 62.100 0.294 0.000 1.008 93 T CB 1.863 70.842 68.868 0.184 0.000 1.129 93 T HN 0.389 nan 8.240 nan 0.000 0.480 94 R N 1.308 121.999 120.500 0.319 0.000 2.476 94 R HA 0.726 5.067 4.340 0.002 0.000 0.305 94 R C -0.119 176.295 176.300 0.189 0.000 0.965 94 R CA -0.652 55.579 56.100 0.218 0.000 0.867 94 R CB 1.724 32.150 30.300 0.210 0.000 1.176 94 R HN 1.006 nan 8.270 nan 0.000 0.447 95 A N 5.725 128.612 122.820 0.113 0.000 2.462 95 A HA 0.390 4.711 4.320 0.002 0.000 0.243 95 A C -1.783 175.761 177.584 -0.067 0.000 1.076 95 A CA -0.858 51.210 52.037 0.052 0.000 0.773 95 A CB -0.215 18.799 19.000 0.023 0.000 1.010 95 A HN 0.415 nan 8.150 nan 0.000 0.493 96 P HA 0.238 nan 4.420 nan 0.000 0.276 96 P C -0.381 176.702 177.300 -0.362 0.000 1.244 96 P CA -0.209 62.747 63.100 -0.239 0.000 0.801 96 P CB 1.313 32.751 31.700 -0.438 0.000 1.006 97 S N 0.243 115.553 115.700 -0.649 0.000 2.503 97 S HA 0.553 5.024 4.470 0.002 0.000 0.301 97 S C -0.778 173.316 174.600 -0.844 0.000 1.087 97 S CA -0.626 57.021 58.200 -0.921 0.000 1.042 97 S CB 0.578 62.804 63.200 -1.623 0.000 1.043 97 S HN 0.211 nan 8.310 nan 0.000 0.489 98 V N 4.812 124.490 119.914 -0.393 0.000 2.769 98 V HA 0.753 4.874 4.120 0.002 0.000 0.312 98 V C -0.210 176.013 176.094 0.215 0.000 1.061 98 V CA -0.890 61.390 62.300 -0.034 0.000 0.931 98 V CB 1.975 33.749 31.823 -0.081 0.000 1.010 98 V HN 0.835 nan 8.190 nan 0.000 0.433 99 R N 2.318 123.048 120.500 0.384 0.000 2.515 99 R HA 0.603 4.944 4.340 0.002 0.000 0.278 99 R C -2.307 174.103 176.300 0.183 0.000 1.107 99 R CA -0.241 56.069 56.100 0.350 0.000 0.945 99 R CB 2.222 32.837 30.300 0.524 0.000 1.219 99 R HN 0.545 nan 8.270 nan 0.000 0.434 100 V N 3.019 123.012 119.914 0.133 0.000 2.483 100 V HA 0.894 5.015 4.120 0.002 0.000 0.295 100 V C 0.067 176.215 176.094 0.089 0.000 1.035 100 V CA -0.385 61.957 62.300 0.070 0.000 0.896 100 V CB 1.402 33.327 31.823 0.171 0.000 0.986 100 V HN 0.948 nan 8.190 nan 0.000 0.447 101 A N 3.600 126.373 122.820 -0.079 0.000 2.588 101 A HA 0.767 5.088 4.320 0.002 0.000 0.290 101 A C -1.186 176.251 177.584 -0.245 0.000 1.136 101 A CA -0.665 51.339 52.037 -0.054 0.000 0.681 101 A CB 1.876 20.913 19.000 0.062 0.000 1.282 101 A HN 0.704 nan 8.150 nan 0.000 0.421 102 Q N 0.229 119.910 119.800 -0.198 0.000 2.274 102 Q HA 0.704 5.045 4.340 0.002 0.000 0.260 102 Q C -1.123 174.833 176.000 -0.073 0.000 0.974 102 Q CA -0.261 55.389 55.803 -0.255 0.000 0.876 102 Q CB 1.575 30.145 28.738 -0.279 0.000 1.297 102 Q HN 0.744 nan 8.270 nan 0.000 0.446 103 T N 1.513 116.031 114.554 -0.059 0.000 2.896 103 T HA 0.299 4.650 4.350 0.002 0.000 0.297 103 T C -0.998 173.713 174.700 0.019 0.000 1.108 103 T CA -0.716 61.404 62.100 0.034 0.000 1.004 103 T CB 1.616 70.563 68.868 0.131 0.000 1.159 103 T HN 0.671 nan 8.240 nan 0.000 0.499 104 T N 3.917 118.497 114.554 0.043 0.000 2.849 104 T HA 0.104 4.455 4.350 0.002 0.000 0.289 104 T C -2.330 172.397 174.700 0.045 0.000 1.010 104 T CA -0.639 61.473 62.100 0.019 0.000 1.161 104 T CB -0.595 68.271 68.868 -0.002 0.000 0.989 104 T HN 0.287 nan 8.240 nan 0.000 0.523 105 P HA 0.061 nan 4.420 nan 0.000 0.258 105 P C -0.042 177.293 177.300 0.058 0.000 1.172 105 P CA 0.127 63.240 63.100 0.022 0.000 0.762 105 P CB 0.269 31.956 31.700 -0.023 0.000 0.764 106 F N 1.384 121.218 119.950 -0.194 0.000 2.314 106 F HA 0.117 4.645 4.527 0.002 0.000 0.250 106 F C 1.560 177.285 175.800 -0.124 0.000 1.278 106 F CA 0.652 58.541 58.000 -0.185 0.000 1.035 106 F CB -0.667 38.173 39.000 -0.266 0.000 1.205 106 F HN 0.207 nan 8.300 nan 0.000 0.590 107 N N 0.101 118.896 118.700 0.157 0.000 2.529 107 N HA 0.281 5.022 4.740 0.002 0.000 0.278 107 N C -1.193 174.326 175.510 0.015 0.000 1.146 107 N CA 0.608 53.692 53.050 0.057 0.000 0.980 107 N CB 0.386 38.916 38.487 0.072 0.000 1.124 107 N HN 0.526 nan 8.380 nan 0.000 0.458 108 T N 0.262 114.809 114.554 -0.010 0.000 0.543 108 T HA -0.095 4.256 4.350 0.002 0.000 0.774 108 T C 0.849 175.523 174.700 -0.043 0.000 0.992 108 T CA -0.047 62.031 62.100 -0.037 0.000 4.077 108 T CB -0.400 68.428 68.868 -0.068 0.000 2.303 108 T HN 0.787 nan 8.240 nan 0.000 0.398 109 R N 0.300 120.770 120.500 -0.050 0.000 2.280 109 R HA 0.146 4.487 4.340 0.002 0.000 0.195 109 R C 0.095 176.366 176.300 -0.049 0.000 0.935 109 R CA -0.110 55.964 56.100 -0.044 0.000 1.033 109 R CB 0.169 30.446 30.300 -0.038 0.000 0.964 109 R HN 0.617 nan 8.270 nan 0.000 0.489 110 E N 3.127 123.287 120.200 -0.068 0.000 2.534 110 E HA -0.041 4.310 4.350 0.002 0.000 0.264 110 E C -1.521 175.044 176.600 -0.059 0.000 0.981 110 E CA -1.066 55.291 56.400 -0.071 0.000 0.948 110 E CB 0.519 30.154 29.700 -0.108 0.000 0.934 110 E HN 0.181 nan 8.360 nan 0.000 0.459 111 P HA -0.024 nan 4.420 nan 0.000 0.233 111 P C 0.100 177.381 177.300 -0.033 0.000 1.167 111 P CA 0.533 63.620 63.100 -0.022 0.000 0.770 111 P CB 0.532 32.235 31.700 0.004 0.000 0.837 112 V N 0.939 120.808 119.914 -0.075 0.000 2.686 112 V HA 0.423 4.544 4.120 0.002 0.000 0.306 112 V C -0.564 175.395 176.094 -0.226 0.000 1.065 112 V CA -0.611 61.608 62.300 -0.135 0.000 0.894 112 V CB 2.153 33.900 31.823 -0.127 0.000 1.004 112 V HN -0.095 nan 8.190 nan 0.000 0.424 113 M N 5.999 125.453 119.600 -0.242 0.000 2.134 113 M HA 0.593 5.074 4.480 0.002 0.000 0.310 113 M C -1.550 174.546 176.300 -0.341 0.000 0.966 113 M CA -0.069 55.066 55.300 -0.276 0.000 0.922 113 M CB 1.239 33.730 32.600 -0.182 0.000 1.537 113 M HN 0.528 nan 8.290 nan 0.000 0.424 114 L N 4.014 124.956 121.223 -0.469 0.000 2.334 114 L HA 0.858 5.199 4.340 0.002 0.000 0.277 114 L C -0.251 176.482 176.870 -0.229 0.000 1.075 114 L CA -0.799 53.753 54.840 -0.479 0.000 0.804 114 L CB 1.518 43.179 42.059 -0.663 0.000 1.174 114 L HN 0.883 nan 8.230 nan 0.000 0.438 115 A N 2.489 125.223 122.820 -0.143 0.000 2.335 115 A HA 0.407 4.728 4.320 0.002 0.000 0.304 115 A C -0.919 176.469 177.584 -0.328 0.000 1.118 115 A CA -0.427 51.513 52.037 -0.162 0.000 0.757 115 A CB 1.333 20.241 19.000 -0.154 0.000 1.188 115 A HN 0.765 nan 8.150 nan 0.000 0.460 116 c N 3.959 122.494 118.600 -0.109 0.000 2.265 116 c HA 0.613 5.184 4.570 0.002 0.000 0.332 116 c C -0.604 173.416 174.090 -0.118 0.000 1.248 116 c CA -0.480 55.762 56.329 -0.146 0.000 1.727 116 c CB -1.573 40.806 42.510 -0.218 0.000 2.348 116 c HN 0.688 nan 8.230 nan 0.000 0.519 117 Y N 5.273 125.645 120.300 0.121 0.000 2.454 117 Y HA 0.452 5.003 4.550 0.002 0.000 0.345 117 Y C 0.394 176.527 175.900 0.388 0.000 0.970 117 Y CA -0.870 57.355 58.100 0.207 0.000 1.204 117 Y CB 0.852 39.418 38.460 0.176 0.000 1.122 117 Y HN 0.387 nan 8.280 nan 0.000 0.514 118 V N 4.225 124.414 119.914 0.459 0.000 2.398 118 V HA 0.376 4.497 4.120 0.002 0.000 0.286 118 V C -0.583 175.880 176.094 0.617 0.000 1.026 118 V CA -0.860 61.653 62.300 0.356 0.000 0.868 118 V CB 0.338 32.216 31.823 0.092 0.000 0.982 118 V HN 0.818 nan 8.190 nan 0.000 0.443 119 W N 2.214 123.689 121.300 0.291 0.000 3.042 119 W HA 0.723 5.384 4.660 0.001 0.000 0.342 119 W C 0.562 177.219 176.519 0.230 0.000 1.240 119 W CA -0.557 56.932 57.345 0.240 0.000 1.166 119 W CB 1.092 30.609 29.460 0.096 0.000 1.469 119 W HN 1.023 nan 8.180 nan 0.000 0.579 120 G N 0.895 109.814 108.800 0.198 0.000 2.176 120 G HA2 -0.207 3.754 3.960 0.002 0.000 0.252 120 G HA3 -0.207 3.754 3.960 0.002 0.000 0.252 120 G C -0.598 174.336 174.900 0.057 0.000 1.024 120 G CA 0.402 45.543 45.100 0.068 0.000 0.755 120 G HN 1.307 nan 8.290 nan 0.000 0.507 121 F N -1.734 118.205 119.950 -0.019 0.000 2.541 121 F HA 0.893 5.421 4.527 0.002 0.000 0.331 121 F C -0.297 175.600 175.800 0.161 0.000 1.057 121 F CA -2.805 55.134 58.000 -0.101 0.000 0.975 121 F CB 1.404 40.092 39.000 -0.521 0.000 1.246 121 F HN 0.156 nan 8.300 nan 0.000 0.484 122 Y N 2.323 122.792 120.300 0.281 0.000 2.482 122 Y HA 0.454 5.005 4.550 0.002 0.000 0.334 122 Y C -2.832 173.335 175.900 0.443 0.000 1.091 122 Y CA -2.212 56.077 58.100 0.316 0.000 1.027 122 Y CB 2.446 41.055 38.460 0.250 0.000 1.306 122 Y HN 0.537 nan 8.280 nan 0.000 0.446 123 P HA 0.147 nan 4.420 nan 0.000 0.302 123 P C -0.102 177.091 177.300 -0.178 0.000 1.301 123 P CA 0.443 63.016 63.100 -0.878 0.000 0.745 123 P CB 0.830 32.075 31.700 -0.759 0.000 1.331 124 A N -1.164 121.346 122.820 -0.518 0.000 2.066 124 A HA -0.068 4.253 4.320 0.002 0.000 0.218 124 A C 0.968 178.530 177.584 -0.037 0.000 1.157 124 A CA 0.868 52.568 52.037 -0.563 0.000 0.670 124 A CB -1.360 16.994 19.000 -1.078 0.000 0.804 124 A HN 0.549 nan 8.150 nan 0.000 0.453 125 D N -0.170 120.192 120.400 -0.063 0.000 2.434 125 D HA 0.324 4.965 4.640 0.002 0.000 0.252 125 D C -0.662 175.651 176.300 0.022 0.000 1.185 125 D CA 0.832 54.805 54.000 -0.045 0.000 0.886 125 D CB 0.593 41.324 40.800 -0.116 0.000 1.148 125 D HN 0.062 nan 8.370 nan 0.000 0.483 126 V N 2.805 122.694 119.914 -0.041 0.000 3.098 126 V HA 0.573 4.694 4.120 0.002 0.000 0.294 126 V C -1.173 174.852 176.094 -0.115 0.000 1.351 126 V CA -0.267 61.959 62.300 -0.123 0.000 0.999 126 V CB 2.368 33.947 31.823 -0.407 0.000 1.104 126 V HN 0.774 nan 8.190 nan 0.000 0.438 127 T N 3.724 118.201 114.554 -0.129 0.000 2.841 127 T HA 0.780 5.131 4.350 0.002 0.000 0.285 127 T C -0.852 173.772 174.700 -0.128 0.000 0.991 127 T CA -0.470 61.569 62.100 -0.101 0.000 0.966 127 T CB 1.303 70.123 68.868 -0.079 0.000 0.962 127 T HN 0.549 nan 8.240 nan 0.000 0.438 128 I N 3.448 123.951 120.570 -0.113 0.000 2.404 128 I HA 0.572 4.743 4.170 0.002 0.000 0.293 128 I C 0.075 176.119 176.117 -0.122 0.000 0.992 128 I CA -0.761 60.441 61.300 -0.163 0.000 1.149 128 I CB 2.219 40.120 38.000 -0.164 0.000 1.315 128 I HN 0.899 nan 8.210 nan 0.000 0.446 129 T N 0.270 114.713 114.554 -0.185 0.000 2.909 129 T HA 0.547 4.898 4.350 0.002 0.000 0.299 129 T C -1.188 173.417 174.700 -0.159 0.000 1.073 129 T CA -0.840 61.219 62.100 -0.068 0.000 0.999 129 T CB 1.409 70.259 68.868 -0.029 0.000 1.098 129 T HN 0.378 nan 8.240 nan 0.000 0.477 130 W N 1.054 122.358 121.300 0.007 0.000 2.578 130 W HA 0.791 5.452 4.660 0.002 0.000 0.353 130 W C -0.054 176.503 176.519 0.063 0.000 1.088 130 W CA -1.078 56.287 57.345 0.034 0.000 1.235 130 W CB 1.740 31.217 29.460 0.029 0.000 1.362 130 W HN 0.440 nan 8.180 nan 0.000 0.592 131 M N 2.124 121.955 119.600 0.384 0.000 2.271 131 M HA 0.196 4.677 4.480 0.002 0.000 0.285 131 M C -0.780 175.701 176.300 0.303 0.000 1.059 131 M CA -0.807 54.648 55.300 0.258 0.000 0.940 131 M CB 2.263 34.945 32.600 0.136 0.000 1.636 131 M HN 0.306 nan 8.290 nan 0.000 0.460 132 K N 4.067 124.610 120.400 0.237 0.000 2.299 132 K HA 0.319 4.640 4.320 0.002 0.000 0.268 132 K C -0.337 176.268 176.600 0.008 0.000 1.075 132 K CA 0.038 56.406 56.287 0.136 0.000 0.936 132 K CB 0.365 33.010 32.500 0.241 0.000 1.228 132 K HN 0.827 nan 8.250 nan 0.000 0.454 133 N N 3.534 122.192 118.700 -0.070 0.000 2.756 133 N HA -0.201 4.540 4.740 0.002 0.000 0.248 133 N C 0.324 175.830 175.510 -0.006 0.000 1.062 133 N CA 0.649 53.667 53.050 -0.053 0.000 0.696 133 N CB -0.848 37.605 38.487 -0.057 0.000 0.946 133 N HN 1.095 nan 8.380 nan 0.000 0.548 134 G N -0.924 107.884 108.800 0.014 0.000 2.184 134 G HA2 -0.332 3.629 3.960 0.002 0.000 0.264 134 G HA3 -0.332 3.629 3.960 0.002 0.000 0.264 134 G C -0.082 174.838 174.900 0.033 0.000 0.975 134 G CA 0.523 45.636 45.100 0.021 0.000 0.642 134 G HN 0.431 nan 8.290 nan 0.000 0.536 135 Q N -0.074 119.755 119.800 0.048 0.000 2.271 135 Q HA 0.596 4.937 4.340 0.002 0.000 0.258 135 Q C 0.794 176.847 176.000 0.088 0.000 0.936 135 Q CA -0.598 55.240 55.803 0.058 0.000 0.909 135 Q CB 1.525 30.295 28.738 0.053 0.000 1.253 135 Q HN 0.445 nan 8.270 nan 0.000 0.440 136 L N 1.825 123.094 121.223 0.076 0.000 2.490 136 L HA 0.153 4.494 4.340 0.002 0.000 0.274 136 L C -0.166 176.769 176.870 0.108 0.000 1.201 136 L CA -0.199 54.696 54.840 0.092 0.000 0.869 136 L CB 0.483 42.581 42.059 0.065 0.000 1.123 136 L HN 0.227 nan 8.230 nan 0.000 0.484 137 V N 4.566 124.566 119.914 0.142 0.000 2.350 137 V HA 0.297 4.418 4.120 0.002 0.000 0.285 137 V C -1.863 174.300 176.094 0.114 0.000 1.014 137 V CA -1.555 60.823 62.300 0.130 0.000 0.831 137 V CB 1.260 33.175 31.823 0.153 0.000 1.000 137 V HN 0.672 nan 8.190 nan 0.000 0.433 138 P HA 0.079 nan 4.420 nan 0.000 0.270 138 P C -0.013 177.333 177.300 0.076 0.000 1.227 138 P CA 0.080 63.223 63.100 0.072 0.000 0.788 138 P CB 0.419 32.153 31.700 0.056 0.000 0.926 139 S N 0.743 116.479 115.700 0.061 0.000 2.505 139 S HA 0.180 4.651 4.470 0.002 0.000 0.276 139 S C -0.720 173.919 174.600 0.066 0.000 1.274 139 S CA 0.069 58.305 58.200 0.059 0.000 1.053 139 S CB -0.680 62.546 63.200 0.044 0.000 0.919 139 S HN 0.542 nan 8.310 nan 0.000 0.490 140 H N 2.609 121.667 119.070 -0.019 0.000 3.289 140 H HA 0.272 4.828 4.556 0.001 0.000 0.330 140 H C 0.110 175.410 175.328 -0.046 0.000 1.187 140 H CA 0.028 56.062 56.048 -0.025 0.000 1.601 140 H CB 0.069 29.816 29.762 -0.026 0.000 1.997 140 H HN 0.785 nan 8.280 nan 0.000 0.489 141 S N 2.188 117.985 115.700 0.161 0.000 3.018 141 S HA -0.196 4.275 4.470 0.002 0.000 0.274 141 S C -0.083 174.527 174.600 0.016 0.000 1.300 141 S CA 0.942 59.183 58.200 0.068 0.000 1.179 141 S CB -1.100 62.110 63.200 0.017 0.000 1.427 141 S HN 0.776 nan 8.310 nan 0.000 0.668 142 N N 2.845 121.558 118.700 0.021 0.000 2.605 142 N HA 0.238 4.979 4.740 0.002 0.000 0.258 142 N C -0.505 175.037 175.510 0.053 0.000 1.156 142 N CA 0.179 53.237 53.050 0.014 0.000 1.008 142 N CB 0.339 38.852 38.487 0.043 0.000 1.354 142 N HN 0.248 nan 8.380 nan 0.000 0.509 143 K N 1.600 122.041 120.400 0.068 0.000 2.358 143 K HA 0.340 4.661 4.320 0.002 0.000 0.260 143 K C 0.374 177.023 176.600 0.082 0.000 0.956 143 K CA -0.461 55.878 56.287 0.086 0.000 0.834 143 K CB 2.238 34.801 32.500 0.106 0.000 1.102 143 K HN 0.264 nan 8.250 nan 0.000 0.431 144 E N 1.877 122.109 120.200 0.054 0.000 3.172 144 E HA 0.400 4.751 4.350 0.002 0.000 0.339 144 E C 0.018 176.653 176.600 0.059 0.000 0.677 144 E CA -0.082 56.328 56.400 0.015 0.000 1.512 144 E CB 0.463 30.175 29.700 0.019 0.000 2.231 144 E HN 0.490 nan 8.360 nan 0.000 0.534 145 K N -2.227 118.212 120.400 0.065 0.000 4.340 145 K HA 0.242 4.563 4.320 0.002 0.000 0.585 145 K C -1.558 175.085 176.600 0.072 0.000 0.885 145 K CA -0.180 56.155 56.287 0.080 0.000 0.862 145 K CB 0.884 33.442 32.500 0.097 0.000 1.669 145 K HN 0.208 nan 8.250 nan 0.000 0.748 146 T N 1.390 115.992 114.554 0.080 0.000 3.077 146 T HA 0.503 4.854 4.350 0.002 0.000 0.359 146 T C -1.139 173.623 174.700 0.103 0.000 1.108 146 T CA 0.097 62.241 62.100 0.073 0.000 1.170 146 T CB 0.971 69.872 68.868 0.056 0.000 1.045 146 T HN 0.817 nan 8.240 nan 0.000 0.505 147 A N 2.737 125.639 122.820 0.137 0.000 1.791 147 A HA -0.140 4.181 4.320 0.002 0.000 0.343 147 A C 0.625 178.362 177.584 0.255 0.000 0.736 147 A CA 0.350 52.511 52.037 0.206 0.000 1.553 147 A CB -0.595 18.509 19.000 0.173 0.000 0.613 147 A HN 0.797 nan 8.150 nan 0.000 0.195 148 Q N 4.156 124.072 119.800 0.193 0.000 2.311 148 Q HA 0.416 4.757 4.340 0.002 0.000 0.272 148 Q C -2.024 174.013 176.000 0.062 0.000 1.012 148 Q CA -1.150 54.728 55.803 0.125 0.000 0.891 148 Q CB 0.702 29.476 28.738 0.061 0.000 1.201 148 Q HN 0.604 nan 8.270 nan 0.000 0.391 149 P HA 0.116 nan 4.420 nan 0.000 0.277 149 P C -0.778 176.296 177.300 -0.377 0.000 1.240 149 P CA -0.231 62.522 63.100 -0.579 0.000 0.798 149 P CB 0.997 32.453 31.700 -0.407 0.000 0.979 150 N N 0.506 118.934 118.700 -0.453 0.000 2.250 150 N HA 0.072 4.813 4.740 0.002 0.000 0.190 150 N C 1.537 176.931 175.510 -0.193 0.000 1.116 150 N CA 0.911 53.816 53.050 -0.242 0.000 0.881 150 N CB 0.065 38.437 38.487 -0.191 0.000 1.006 150 N HN 0.725 nan 8.380 nan 0.000 0.491 151 G N 1.287 109.935 108.800 -0.253 0.000 2.328 151 G HA2 -0.357 3.604 3.960 0.002 0.000 0.256 151 G HA3 -0.357 3.604 3.960 0.002 0.000 0.256 151 G C 0.682 175.565 174.900 -0.029 0.000 1.014 151 G CA 0.787 45.807 45.100 -0.134 0.000 0.620 151 G HN 0.458 nan 8.290 nan 0.000 0.530 152 D N -1.201 119.163 120.400 -0.060 0.000 2.352 152 D HA 0.189 4.830 4.640 0.002 0.000 0.232 152 D C 1.009 177.364 176.300 0.091 0.000 1.055 152 D CA 0.554 54.556 54.000 0.004 0.000 0.891 152 D CB -0.326 40.455 40.800 -0.032 0.000 0.897 152 D HN 0.573 nan 8.370 nan 0.000 0.529 153 W N -0.046 121.101 121.300 -0.255 0.000 3.750 153 W HA -0.277 4.385 4.660 0.002 0.000 0.329 153 W C -0.161 176.197 176.519 -0.267 0.000 1.247 153 W CA 0.957 58.108 57.345 -0.324 0.000 0.698 153 W CB -2.302 26.948 29.460 -0.350 0.000 2.324 153 W HN 0.122 nan 8.180 nan 0.000 1.357 154 T N -3.471 111.000 114.554 -0.138 0.000 2.887 154 T HA 0.824 5.175 4.350 0.002 0.000 0.292 154 T C -0.880 173.612 174.700 -0.346 0.000 1.087 154 T CA -0.810 61.246 62.100 -0.074 0.000 1.009 154 T CB 2.931 71.778 68.868 -0.036 0.000 1.203 154 T HN -0.031 nan 8.240 nan 0.000 0.518 155 Y N -0.066 119.963 120.300 -0.451 0.000 2.638 155 Y HA 0.662 5.213 4.550 0.002 0.000 0.339 155 Y C -0.205 175.181 175.900 -0.858 0.000 1.084 155 Y CA -0.847 56.865 58.100 -0.646 0.000 1.068 155 Y CB 2.449 40.433 38.460 -0.794 0.000 1.294 155 Y HN 1.011 nan 8.280 nan 0.000 0.480 156 Q N -0.295 119.354 119.800 -0.252 0.000 2.575 156 Q HA 0.795 5.136 4.340 0.002 0.000 0.290 156 Q C -1.642 174.494 176.000 0.227 0.000 0.963 156 Q CA -1.008 54.841 55.803 0.077 0.000 0.783 156 Q CB 2.997 31.819 28.738 0.140 0.000 1.467 156 Q HN 0.662 nan 8.270 nan 0.000 0.402 157 T N -0.660 114.088 114.554 0.324 0.000 2.693 157 T HA 0.622 4.973 4.350 0.002 0.000 0.304 157 T C -2.125 172.692 174.700 0.195 0.000 1.471 157 T CA -0.048 62.190 62.100 0.229 0.000 0.993 157 T CB 1.959 70.967 68.868 0.233 0.000 1.554 157 T HN 1.000 nan 8.240 nan 0.000 0.496 158 V N 0.970 120.931 119.914 0.078 0.000 3.012 158 V HA 0.887 5.008 4.120 0.002 0.000 0.307 158 V C -1.207 174.720 176.094 -0.278 0.000 1.166 158 V CA -0.142 62.135 62.300 -0.039 0.000 0.974 158 V CB 2.150 33.978 31.823 0.008 0.000 1.040 158 V HN 0.991 nan 8.190 nan 0.000 0.428 159 S N 4.444 119.955 115.700 -0.315 0.000 2.532 159 S HA 0.797 5.268 4.470 0.002 0.000 0.299 159 S C -1.478 172.956 174.600 -0.277 0.000 1.105 159 S CA -0.355 57.731 58.200 -0.189 0.000 1.018 159 S CB 1.097 64.384 63.200 0.145 0.000 1.021 159 S HN 0.680 nan 8.310 nan 0.000 0.483 160 Y N 2.873 123.166 120.300 -0.011 0.000 2.457 160 Y HA 0.773 5.324 4.550 0.001 0.000 0.333 160 Y C -0.270 175.355 175.900 -0.458 0.000 1.119 160 Y CA -1.148 56.796 58.100 -0.260 0.000 1.143 160 Y CB 1.720 39.937 38.460 -0.404 0.000 1.230 160 Y HN 0.523 nan 8.280 nan 0.000 0.469 161 L N 2.250 123.158 121.223 -0.525 0.000 2.580 161 L HA 0.778 5.119 4.340 0.002 0.000 0.266 161 L C -1.185 175.332 176.870 -0.588 0.000 0.955 161 L CA -0.600 53.782 54.840 -0.763 0.000 0.886 161 L CB 1.247 42.353 42.059 -1.589 0.000 1.263 161 L HN 0.667 nan 8.230 nan 0.000 0.406 162 A N 4.755 127.332 122.820 -0.405 0.000 2.316 162 A HA 0.868 5.189 4.320 0.002 0.000 0.284 162 A C -0.758 176.621 177.584 -0.341 0.000 1.115 162 A CA -0.081 51.761 52.037 -0.326 0.000 0.812 162 A CB 0.630 19.498 19.000 -0.220 0.000 1.064 162 A HN 1.230 nan 8.150 nan 0.000 0.489 163 L N -1.357 119.686 121.223 -0.298 0.000 2.801 163 L HA 0.864 5.205 4.340 0.002 0.000 0.264 163 L C -0.621 176.187 176.870 -0.103 0.000 1.086 163 L CA -0.666 54.030 54.840 -0.241 0.000 0.920 163 L CB 1.696 43.474 42.059 -0.469 0.000 1.529 163 L HN 0.464 nan 8.230 nan 0.000 0.399 164 T N -0.270 114.286 114.554 0.003 0.000 2.815 164 T HA 0.617 4.968 4.350 0.002 0.000 0.289 164 T C -2.848 171.954 174.700 0.170 0.000 1.000 164 T CA -1.123 61.014 62.100 0.062 0.000 0.958 164 T CB 1.122 70.016 68.868 0.043 0.000 0.944 164 T HN 0.677 nan 8.240 nan 0.000 0.442 165 P HA 0.263 nan 4.420 nan 0.000 0.269 165 P C -0.870 176.564 177.300 0.223 0.000 1.252 165 P CA -0.280 63.003 63.100 0.306 0.000 0.780 165 P CB 0.319 32.220 31.700 0.335 0.000 0.829 166 S N 3.488 119.333 115.700 0.242 0.000 2.756 166 S HA 0.276 4.747 4.470 0.002 0.000 0.303 166 S C -0.321 174.423 174.600 0.240 0.000 1.135 166 S CA -0.611 57.678 58.200 0.148 0.000 1.066 166 S CB 0.181 63.440 63.200 0.098 0.000 1.008 166 S HN 0.220 nan 8.310 nan 0.000 0.482 167 Y N 1.802 122.110 120.300 0.014 0.000 2.904 167 Y HA 0.263 4.815 4.550 0.002 0.000 0.336 167 Y C 1.743 177.623 175.900 -0.034 0.000 1.263 167 Y CA 1.299 59.386 58.100 -0.021 0.000 1.547 167 Y CB -0.386 38.060 38.460 -0.023 0.000 1.272 167 Y HN 1.067 nan 8.280 nan 0.000 0.596 168 G N 1.645 110.493 108.800 0.081 0.000 2.213 168 G HA2 -0.220 3.741 3.960 0.002 0.000 0.226 168 G HA3 -0.220 3.741 3.960 0.002 0.000 0.226 168 G C -0.169 174.706 174.900 -0.041 0.000 0.992 168 G CA -0.087 45.019 45.100 0.011 0.000 0.632 168 G HN 0.537 nan 8.290 nan 0.000 0.511 169 D N 0.185 120.555 120.400 -0.050 0.000 2.256 169 D HA 0.567 5.208 4.640 0.002 0.000 0.250 169 D C -0.191 175.941 176.300 -0.279 0.000 1.093 169 D CA 0.095 53.987 54.000 -0.181 0.000 0.882 169 D CB 2.062 42.775 40.800 -0.146 0.000 1.185 169 D HN 0.430 nan 8.370 nan 0.000 0.437 170 V N 4.322 124.002 119.914 -0.390 0.000 2.525 170 V HA 0.397 4.518 4.120 0.002 0.000 0.299 170 V C -1.685 174.219 176.094 -0.317 0.000 1.034 170 V CA -0.553 61.592 62.300 -0.257 0.000 0.863 170 V CB 0.905 32.656 31.823 -0.119 0.000 0.999 170 V HN 0.414 nan 8.190 nan 0.000 0.423 171 Y N 3.609 124.066 120.300 0.262 0.000 2.360 171 Y HA 0.748 5.298 4.550 0.001 0.000 0.337 171 Y C 0.639 176.731 175.900 0.320 0.000 1.039 171 Y CA -0.559 57.740 58.100 0.332 0.000 1.109 171 Y CB 2.491 41.206 38.460 0.426 0.000 1.201 171 Y HN 0.582 nan 8.280 nan 0.000 0.458 172 T N 2.022 116.823 114.554 0.412 0.000 2.886 172 T HA 0.277 4.628 4.350 0.002 0.000 0.292 172 T C -1.369 173.327 174.700 -0.008 0.000 1.012 172 T CA -0.627 61.583 62.100 0.182 0.000 0.982 172 T CB 1.248 70.166 68.868 0.084 0.000 1.018 172 T HN 0.756 nan 8.240 nan 0.000 0.451 173 c N 4.076 122.479 118.600 -0.328 0.000 2.273 173 c HA 0.762 5.333 4.570 0.002 0.000 0.328 173 c C -0.203 173.625 174.090 -0.436 0.000 1.275 173 c CA -0.220 55.616 56.329 -0.821 0.000 1.704 173 c CB -1.173 40.645 42.510 -1.153 0.000 2.326 173 c HN 0.737 nan 8.230 nan 0.000 0.517 174 V N 6.829 126.517 119.914 -0.376 0.000 2.435 174 V HA 0.600 4.721 4.120 0.002 0.000 0.290 174 V C -0.037 175.913 176.094 -0.240 0.000 1.030 174 V CA -0.347 61.816 62.300 -0.228 0.000 0.881 174 V CB 1.458 33.196 31.823 -0.143 0.000 0.983 174 V HN 0.744 nan 8.190 nan 0.000 0.445 175 V N 5.836 125.628 119.914 -0.203 0.000 2.483 175 V HA 0.542 4.663 4.120 0.002 0.000 0.297 175 V C -0.671 175.328 176.094 -0.158 0.000 1.027 175 V CA -0.203 61.975 62.300 -0.203 0.000 0.855 175 V CB 1.910 33.587 31.823 -0.244 0.000 0.995 175 V HN 1.006 nan 8.190 nan 0.000 0.424 176 Q N 5.068 124.784 119.800 -0.140 0.000 2.348 176 Q HA 0.457 4.798 4.340 0.002 0.000 0.265 176 Q C -1.314 174.629 176.000 -0.095 0.000 0.998 176 Q CA -0.543 55.197 55.803 -0.104 0.000 0.831 176 Q CB 1.909 30.592 28.738 -0.092 0.000 1.251 176 Q HN 0.877 nan 8.270 nan 0.000 0.456 177 H N 0.622 119.571 119.070 -0.202 0.000 2.457 177 H HA 0.182 4.739 4.556 0.002 0.000 0.335 177 H C 0.544 175.784 175.328 -0.147 0.000 1.115 177 H CA -0.643 55.269 56.048 -0.227 0.000 1.219 177 H CB 1.356 30.962 29.762 -0.260 0.000 1.471 177 H HN 0.621 nan 8.280 nan 0.000 0.491 178 S N 1.601 116.934 115.700 -0.612 0.000 2.584 178 S HA -0.064 4.407 4.470 0.002 0.000 0.240 178 S C 1.715 175.984 174.600 -0.552 0.000 0.975 178 S CA 0.595 58.503 58.200 -0.486 0.000 0.949 178 S CB -0.128 62.852 63.200 -0.366 0.000 0.761 178 S HN 0.709 nan 8.310 nan 0.000 0.536 179 G N -0.090 108.167 108.800 -0.905 0.000 3.126 179 G HA2 0.412 4.373 3.960 0.002 0.000 0.224 179 G HA3 0.412 4.373 3.960 0.002 0.000 0.224 179 G C -0.109 174.741 174.900 -0.084 0.000 1.142 179 G CA -0.116 44.770 45.100 -0.357 0.000 0.759 179 G HN 0.464 nan 8.290 nan 0.000 0.550 180 T N -0.406 114.092 114.554 -0.095 0.000 3.172 180 T HA 0.275 4.626 4.350 0.002 0.000 0.320 180 T C 1.036 175.705 174.700 -0.053 0.000 1.085 180 T CA -0.043 62.041 62.100 -0.027 0.000 1.052 180 T CB 1.664 70.547 68.868 0.026 0.000 1.107 180 T HN 0.091 nan 8.240 nan 0.000 0.458 181 S N 1.200 116.872 115.700 -0.047 0.000 2.428 181 S HA -0.013 4.458 4.470 0.002 0.000 0.230 181 S C 0.670 175.245 174.600 -0.043 0.000 1.014 181 S CA 0.429 58.600 58.200 -0.048 0.000 0.957 181 S CB -0.124 63.052 63.200 -0.040 0.000 0.784 181 S HN 0.592 nan 8.310 nan 0.000 0.499 182 E N 3.577 123.755 120.200 -0.036 0.000 2.029 182 E HA 0.333 4.684 4.350 0.002 0.000 0.276 182 E C -2.572 173.999 176.600 -0.047 0.000 1.163 182 E CA -2.429 53.949 56.400 -0.037 0.000 0.909 182 E CB 0.106 29.788 29.700 -0.031 0.000 1.046 182 E HN 0.336 nan 8.360 nan 0.000 0.406 183 P HA 0.054 nan 4.420 nan 0.000 0.268 183 P C -0.153 177.103 177.300 -0.073 0.000 1.204 183 P CA -0.057 63.002 63.100 -0.068 0.000 0.768 183 P CB 0.585 32.246 31.700 -0.065 0.000 0.842 184 I N 3.046 123.559 120.570 -0.095 0.000 2.566 184 I HA 0.527 4.698 4.170 0.002 0.000 0.303 184 I C 0.919 176.970 176.117 -0.109 0.000 0.983 184 I CA -0.591 60.649 61.300 -0.101 0.000 1.235 184 I CB 1.101 39.024 38.000 -0.129 0.000 1.386 184 I HN 0.516 nan 8.210 nan 0.000 0.494 185 R N 1.915 122.361 120.500 -0.090 0.000 2.739 185 R HA 0.869 5.210 4.340 0.002 0.000 0.271 185 R C -0.881 175.384 176.300 -0.059 0.000 1.010 185 R CA -1.092 54.955 56.100 -0.088 0.000 0.897 185 R CB 2.069 32.332 30.300 -0.061 0.000 1.236 185 R HN 0.781 nan 8.270 nan 0.000 0.466 186 G N 1.342 110.112 108.800 -0.051 0.000 2.711 186 G HA2 0.437 4.398 3.960 0.002 0.000 0.288 186 G HA3 0.437 4.398 3.960 0.002 0.000 0.288 186 G C -1.750 173.186 174.900 0.061 0.000 1.451 186 G CA -0.649 44.457 45.100 0.011 0.000 1.186 186 G HN 0.610 nan 8.290 nan 0.000 0.560 187 D N 0.219 120.683 120.400 0.107 0.000 2.326 187 D HA 0.666 5.307 4.640 0.002 0.000 0.251 187 D C -1.039 175.432 176.300 0.285 0.000 1.023 187 D CA -0.254 53.849 54.000 0.172 0.000 0.966 187 D CB 2.020 42.874 40.800 0.090 0.000 1.156 187 D HN 0.500 nan 8.370 nan 0.000 0.494 188 W N 0.890 122.279 121.300 0.149 0.000 3.211 188 W HA 0.414 5.074 4.660 0.001 0.000 0.335 188 W C -1.395 175.222 176.519 0.165 0.000 1.113 188 W CA -0.472 56.972 57.345 0.164 0.000 1.235 188 W CB 1.521 31.116 29.460 0.225 0.000 1.365 188 W HN 0.465 nan 8.180 nan 0.000 0.476 189 T N 3.284 117.403 114.554 -0.725 0.000 2.908 189 T HA 0.731 5.082 4.350 0.002 0.000 0.290 189 T C -2.599 171.346 174.700 -1.257 0.000 1.034 189 T CA -1.941 59.751 62.100 -0.681 0.000 1.010 189 T CB 1.935 70.559 68.868 -0.408 0.000 1.068 189 T HN 0.129 nan 8.240 nan 0.000 0.481 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 62.788 63.100 -0.521 0.000 0.800 190 P CB 0.000 31.729 31.700 0.048 0.000 0.726