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 2qyh_1_C DATA FIRST_RESID 2 DATA SEQUENCE GRKIVFFDID GTLLDEQKQL PLSTIEAVRR LKQSGVYVAI ATGRAPFXFE DATA SEQUENCE HVRKQLGIDS FVSFNGQYVV FEGNVLYKQP LRREKVRALT EEAHKNGHPL DATA SEQUENCE VFXDAEKXRA SIGDHPHIHV SXASLKFAHP PVDPLYYENK DIYQALLFCR DATA SEQUENCE AEEEEPYVRN YPEFRFVRWH DVSTDVLPAG GSKAEGIRXX IEKLGIDKKD DATA SEQUENCE VYAFGDGLND IEXLSFVGTG VAXGNAHEEV KRVADFVTKP VDKEGIWYGL DATA SEQUENCE KQLQLI 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.913 174.900 0.022 0.000 0.946 2 G CA 0.000 45.106 45.100 0.010 0.000 0.502 3 R N 0.798 121.313 120.500 0.024 0.000 2.734 3 R HA 0.296 4.636 4.340 0.000 0.000 0.266 3 R C 0.202 176.535 176.300 0.056 0.000 1.044 3 R CA 0.243 56.367 56.100 0.040 0.000 1.128 3 R CB 0.711 31.036 30.300 0.042 0.000 1.010 3 R HN 0.565 nan 8.270 nan 0.000 0.461 4 K N 1.605 122.050 120.400 0.075 0.000 2.259 4 K HA 0.551 4.871 4.320 0.000 0.000 0.249 4 K C -0.401 176.265 176.600 0.110 0.000 0.942 4 K CA -0.648 55.709 56.287 0.117 0.000 0.816 4 K CB 2.212 34.783 32.500 0.119 0.000 1.155 4 K HN 0.449 nan 8.250 nan 0.000 0.428 5 I N 1.541 122.191 120.570 0.133 0.000 2.686 5 I HA 0.384 4.554 4.170 0.000 0.000 0.295 5 I C -1.582 174.554 176.117 0.032 0.000 1.114 5 I CA -1.043 60.289 61.300 0.052 0.000 1.038 5 I CB 1.861 39.831 38.000 -0.050 0.000 1.238 5 I HN 0.278 nan 8.210 nan 0.000 0.420 6 V N 7.083 126.923 119.914 -0.123 0.000 2.540 6 V HA 0.469 4.589 4.120 0.000 0.000 0.302 6 V C -0.842 175.011 176.094 -0.402 0.000 1.035 6 V CA -0.444 61.751 62.300 -0.175 0.000 0.873 6 V CB 1.581 33.236 31.823 -0.279 0.000 0.992 6 V HN 0.455 nan 8.190 nan 0.000 0.428 7 F N 4.270 124.147 119.950 -0.123 0.000 2.436 7 F HA 0.718 5.245 4.527 0.000 0.000 0.340 7 F C -0.275 175.428 175.800 -0.161 0.000 1.113 7 F CA -0.474 57.499 58.000 -0.045 0.000 1.022 7 F CB 1.458 40.494 39.000 0.060 0.000 1.128 7 F HN 0.291 nan 8.300 nan 0.000 0.466 8 F N 1.497 121.636 119.950 0.315 0.000 2.522 8 F HA 0.351 4.878 4.527 0.000 0.000 0.324 8 F C 0.143 176.020 175.800 0.127 0.000 1.077 8 F CA -0.920 57.207 58.000 0.211 0.000 0.944 8 F CB 1.258 40.305 39.000 0.077 0.000 1.175 8 F HN 0.334 nan 8.300 nan 0.000 0.468 9 D N 0.878 121.451 120.400 0.289 0.000 2.387 9 D HA 0.397 5.037 4.640 0.000 0.000 0.255 9 D C 0.695 177.020 176.300 0.042 0.000 1.081 9 D CA -0.151 53.904 54.000 0.091 0.000 0.994 9 D CB 1.664 42.505 40.800 0.068 0.000 1.127 9 D HN 0.299 nan 8.370 nan 0.000 0.513 10 I N 0.340 120.856 120.570 -0.089 0.000 2.641 10 I HA -0.062 4.108 4.170 0.000 0.000 0.232 10 I C 0.409 176.508 176.117 -0.030 0.000 1.060 10 I CA 0.358 61.602 61.300 -0.094 0.000 1.417 10 I CB -0.469 37.417 38.000 -0.189 0.000 1.227 10 I HN 0.279 nan 8.210 nan 0.000 0.434 11 D N 1.708 122.087 120.400 -0.036 0.000 2.662 11 D HA 0.213 4.853 4.640 0.000 0.000 0.233 11 D C 1.293 177.612 176.300 0.031 0.000 1.129 11 D CA 1.497 55.496 54.000 -0.002 0.000 0.851 11 D CB -0.003 40.790 40.800 -0.013 0.000 1.152 11 D HN 0.621 nan 8.370 nan 0.000 0.507 12 G N 2.101 110.925 108.800 0.039 0.000 2.196 12 G HA2 -0.376 3.584 3.960 0.000 0.000 0.268 12 G HA3 -0.376 3.584 3.960 0.000 0.000 0.268 12 G C 1.131 176.081 174.900 0.082 0.000 0.975 12 G CA 1.092 46.227 45.100 0.059 0.000 0.648 12 G HN 0.559 nan 8.290 nan 0.000 0.538 13 T N -0.365 114.237 114.554 0.081 0.000 3.391 13 T HA 0.331 4.681 4.350 0.000 0.000 0.233 13 T C 2.350 177.067 174.700 0.029 0.000 0.960 13 T CA 0.807 62.979 62.100 0.120 0.000 1.342 13 T CB -0.112 68.874 68.868 0.197 0.000 1.124 13 T HN 0.108 nan 8.240 nan 0.000 0.396 14 L N 0.410 121.617 121.223 -0.027 0.000 2.095 14 L HA 0.268 4.608 4.340 0.000 0.000 0.204 14 L C 0.353 177.180 176.870 -0.072 0.000 1.080 14 L CA 0.778 55.540 54.840 -0.130 0.000 0.759 14 L CB -0.138 41.823 42.059 -0.162 0.000 0.914 14 L HN 0.125 nan 8.230 nan 0.000 0.439 15 L N -0.048 121.158 121.223 -0.028 0.000 2.334 15 L HA 0.247 4.587 4.340 0.000 0.000 0.275 15 L C -0.341 176.538 176.870 0.014 0.000 1.036 15 L CA -1.031 53.809 54.840 -0.001 0.000 0.807 15 L CB 1.313 43.387 42.059 0.024 0.000 1.231 15 L HN 0.089 nan 8.230 nan 0.000 0.438 16 D N 0.347 120.757 120.400 0.017 0.000 2.469 16 D HA 0.058 4.698 4.640 0.000 0.000 0.278 16 D C 0.635 176.952 176.300 0.028 0.000 1.231 16 D CA -0.386 53.628 54.000 0.023 0.000 1.075 16 D CB 0.522 41.332 40.800 0.017 0.000 1.121 16 D HN 0.358 nan 8.370 nan 0.000 0.571 17 E N -1.379 118.838 120.200 0.028 0.000 2.204 17 E HA -0.119 4.231 4.350 0.000 0.000 0.195 17 E C 1.566 178.184 176.600 0.030 0.000 0.990 17 E CA 1.157 57.576 56.400 0.031 0.000 0.821 17 E CB -0.220 29.497 29.700 0.029 0.000 0.750 17 E HN 0.339 nan 8.360 nan 0.000 0.477 18 Q N 0.095 119.909 119.800 0.024 0.000 2.365 18 Q HA 0.130 4.470 4.340 0.000 0.000 0.203 18 Q C -0.092 175.923 176.000 0.025 0.000 0.929 18 Q CA 0.147 55.963 55.803 0.021 0.000 0.948 18 Q CB 0.389 29.134 28.738 0.013 0.000 1.043 18 Q HN -0.020 nan 8.270 nan 0.000 0.505 19 K N -0.444 119.976 120.400 0.034 0.000 3.281 19 K HA -0.148 4.172 4.320 0.000 0.000 0.295 19 K C -0.613 176.018 176.600 0.051 0.000 1.233 19 K CA 0.536 56.853 56.287 0.050 0.000 0.866 19 K CB -1.233 31.299 32.500 0.053 0.000 1.265 19 K HN 0.292 nan 8.250 nan 0.000 0.482 20 Q N 0.101 119.919 119.800 0.031 0.000 2.214 20 Q HA 0.426 4.766 4.340 0.000 0.000 0.251 20 Q C -0.046 175.962 176.000 0.014 0.000 0.936 20 Q CA -0.919 54.898 55.803 0.023 0.000 0.894 20 Q CB 1.286 30.029 28.738 0.009 0.000 1.252 20 Q HN 0.172 nan 8.270 nan 0.000 0.448 21 L N 3.476 124.703 121.223 0.007 0.000 2.260 21 L HA 0.402 4.742 4.340 0.000 0.000 0.289 21 L C -2.344 174.509 176.870 -0.028 0.000 1.057 21 L CA -1.499 53.331 54.840 -0.018 0.000 0.811 21 L CB 0.782 42.830 42.059 -0.019 0.000 1.184 21 L HN 0.347 nan 8.230 nan 0.000 0.429 22 P HA 0.090 nan 4.420 nan 0.000 0.271 22 P C 0.580 177.849 177.300 -0.051 0.000 1.218 22 P CA -0.488 62.590 63.100 -0.037 0.000 0.780 22 P CB 0.738 32.421 31.700 -0.029 0.000 0.901 23 L N 2.311 123.499 121.223 -0.059 0.000 2.042 23 L HA -0.210 4.130 4.340 0.000 0.000 0.210 23 L C 2.286 179.098 176.870 -0.096 0.000 1.076 23 L CA 2.350 57.144 54.840 -0.076 0.000 0.749 23 L CB -1.653 40.354 42.059 -0.086 0.000 0.893 23 L HN 0.445 nan 8.230 nan 0.000 0.432 24 S N -2.818 112.814 115.700 -0.113 0.000 2.419 24 S HA -0.185 4.285 4.470 0.000 0.000 0.233 24 S C 1.897 176.507 174.600 0.017 0.000 1.016 24 S CA 1.575 59.693 58.200 -0.137 0.000 0.974 24 S CB -0.906 62.205 63.200 -0.147 0.000 0.786 24 S HN 0.456 nan 8.310 nan 0.000 0.492 25 T N 2.772 117.317 114.554 -0.016 0.000 2.812 25 T HA 0.184 4.534 4.350 0.000 0.000 0.264 25 T C 1.722 176.383 174.700 -0.065 0.000 1.042 25 T CA 1.271 63.337 62.100 -0.056 0.000 1.140 25 T CB -0.445 68.342 68.868 -0.135 0.000 0.870 25 T HN 0.395 nan 8.240 nan 0.000 0.445 26 I N 0.981 121.514 120.570 -0.060 0.000 2.264 26 I HA -0.154 4.016 4.170 0.000 0.000 0.248 26 I C 2.843 178.954 176.117 -0.010 0.000 1.111 26 I CA 1.123 62.393 61.300 -0.051 0.000 1.382 26 I CB -0.317 37.654 38.000 -0.049 0.000 1.060 26 I HN 0.153 nan 8.210 nan 0.000 0.418 27 E N 1.054 121.263 120.200 0.015 0.000 2.051 27 E HA -0.187 4.163 4.350 0.000 0.000 0.192 27 E C 2.305 179.047 176.600 0.237 0.000 0.991 27 E CA 1.492 57.942 56.400 0.084 0.000 0.799 27 E CB -0.194 29.489 29.700 -0.029 0.000 0.748 27 E HN 0.461 nan 8.360 nan 0.000 0.449 28 A N 0.732 123.734 122.820 0.302 0.000 1.865 28 A HA -0.190 4.131 4.320 0.000 0.000 0.217 28 A C 2.605 180.226 177.584 0.061 0.000 1.191 28 A CA 2.038 54.212 52.037 0.229 0.000 0.623 28 A CB -0.920 18.164 19.000 0.141 0.000 0.826 28 A HN 0.169 nan 8.150 nan 0.000 0.444 29 V N 0.432 120.343 119.914 -0.004 0.000 2.392 29 V HA -0.286 3.834 4.120 0.000 0.000 0.249 29 V C 2.635 178.727 176.094 -0.003 0.000 1.059 29 V CA 2.335 64.621 62.300 -0.024 0.000 1.051 29 V CB -0.986 30.790 31.823 -0.078 0.000 0.658 29 V HN 0.695 nan 8.190 nan 0.000 0.455 30 R N 0.235 120.744 120.500 0.015 0.000 2.088 30 R HA -0.195 4.145 4.340 0.000 0.000 0.232 30 R C 2.610 178.922 176.300 0.021 0.000 1.136 30 R CA 1.741 57.850 56.100 0.016 0.000 0.926 30 R CB -0.274 30.044 30.300 0.031 0.000 0.837 30 R HN 0.297 nan 8.270 nan 0.000 0.429 31 R N 0.641 121.172 120.500 0.053 0.000 2.103 31 R HA -0.155 4.185 4.340 0.000 0.000 0.242 31 R C 2.313 178.603 176.300 -0.016 0.000 1.142 31 R CA 0.970 57.087 56.100 0.029 0.000 0.960 31 R CB -1.221 29.106 30.300 0.044 0.000 0.858 31 R HN 0.284 nan 8.270 nan 0.000 0.439 32 L N 1.563 122.772 121.223 -0.023 0.000 2.042 32 L HA -0.173 4.167 4.340 0.000 0.000 0.210 32 L C 2.127 178.977 176.870 -0.034 0.000 1.076 32 L CA 1.856 56.672 54.840 -0.038 0.000 0.749 32 L CB -0.349 41.704 42.059 -0.009 0.000 0.893 32 L HN 0.108 nan 8.230 nan 0.000 0.432 33 K N -0.999 119.382 120.400 -0.030 0.000 2.062 33 K HA -0.175 4.145 4.320 0.000 0.000 0.205 33 K C 1.955 178.537 176.600 -0.030 0.000 1.051 33 K CA 1.435 57.696 56.287 -0.043 0.000 0.941 33 K CB -0.135 32.333 32.500 -0.053 0.000 0.719 33 K HN 0.567 nan 8.250 nan 0.000 0.440 34 Q N 0.195 119.983 119.800 -0.020 0.000 2.291 34 Q HA -0.061 4.279 4.340 0.000 0.000 0.205 34 Q C 1.712 177.703 176.000 -0.014 0.000 0.970 34 Q CA 1.501 57.296 55.803 -0.014 0.000 0.876 34 Q CB -0.049 28.686 28.738 -0.006 0.000 0.935 34 Q HN -0.010 nan 8.270 nan 0.000 0.455 35 S N -0.443 115.244 115.700 -0.022 0.000 2.603 35 S HA 0.213 4.684 4.470 0.000 0.000 0.220 35 S C 1.260 175.848 174.600 -0.019 0.000 0.967 35 S CA 0.652 58.836 58.200 -0.027 0.000 0.920 35 S CB -0.442 62.729 63.200 -0.048 0.000 0.773 35 S HN 0.807 nan 8.310 nan 0.000 0.529 36 G N 0.195 108.988 108.800 -0.011 0.000 2.159 36 G HA2 -0.228 3.732 3.960 0.000 0.000 0.256 36 G HA3 -0.228 3.732 3.960 0.000 0.000 0.256 36 G C 0.047 174.961 174.900 0.023 0.000 0.977 36 G CA 0.231 45.335 45.100 0.008 0.000 0.652 36 G HN 0.587 nan 8.290 nan 0.000 0.531 37 V N 1.083 120.997 119.914 0.000 0.000 2.432 37 V HA 0.398 4.518 4.120 0.000 0.000 0.271 37 V C 0.633 176.749 176.094 0.036 0.000 1.046 37 V CA -0.860 61.448 62.300 0.013 0.000 0.945 37 V CB 0.880 32.675 31.823 -0.047 0.000 0.992 37 V HN 0.293 nan 8.190 nan 0.000 0.471 38 Y N 4.725 125.006 120.300 -0.032 0.000 2.511 38 Y HA 0.297 4.847 4.550 0.000 0.000 0.332 38 Y C 0.193 176.048 175.900 -0.075 0.000 1.177 38 Y CA 0.474 58.553 58.100 -0.034 0.000 1.422 38 Y CB 0.905 39.350 38.460 -0.026 0.000 1.271 38 Y HN 0.412 nan 8.280 nan 0.000 0.550 39 V N 5.940 125.739 119.914 -0.191 0.000 2.448 39 V HA 0.841 4.961 4.120 0.000 0.000 0.295 39 V C -0.306 175.792 176.094 0.008 0.000 1.025 39 V CA -0.337 61.942 62.300 -0.035 0.000 0.859 39 V CB 0.956 32.795 31.823 0.027 0.000 0.988 39 V HN 0.920 nan 8.190 nan 0.000 0.431 40 A N 5.224 128.069 122.820 0.041 0.000 2.583 40 A HA 0.935 5.255 4.320 0.000 0.000 0.289 40 A C -1.316 176.465 177.584 0.328 0.000 1.151 40 A CA -0.622 51.516 52.037 0.167 0.000 0.695 40 A CB 1.522 20.576 19.000 0.090 0.000 1.290 40 A HN 0.655 nan 8.150 nan 0.000 0.419 41 I N 0.082 120.933 120.570 0.469 0.000 2.603 41 I HA 0.653 4.823 4.170 0.000 0.000 0.300 41 I C 0.145 176.534 176.117 0.453 0.000 1.017 41 I CA -0.637 60.913 61.300 0.417 0.000 1.098 41 I CB 2.163 40.316 38.000 0.255 0.000 1.279 41 I HN 0.783 nan 8.210 nan 0.000 0.437 42 A N 3.746 126.731 122.820 0.276 0.000 2.385 42 A HA 0.752 5.072 4.320 0.000 0.000 0.290 42 A C -0.612 176.967 177.584 -0.008 0.000 1.094 42 A CA -0.411 51.705 52.037 0.132 0.000 0.729 42 A CB 1.694 20.712 19.000 0.031 0.000 1.194 42 A HN 0.640 nan 8.150 nan 0.000 0.442 43 T N 0.383 114.881 114.554 -0.092 0.000 2.792 43 T HA 0.569 4.919 4.350 0.000 0.000 0.303 43 T C 1.045 175.658 174.700 -0.145 0.000 1.310 43 T CA 0.447 62.430 62.100 -0.195 0.000 1.007 43 T CB 1.410 69.989 68.868 -0.482 0.000 1.335 43 T HN 1.080 nan 8.240 nan 0.000 0.504 44 G N 0.880 109.592 108.800 -0.147 0.000 2.683 44 G HA2 0.139 4.099 3.960 0.000 0.000 0.213 44 G HA3 0.139 4.099 3.960 0.000 0.000 0.213 44 G C 0.633 175.432 174.900 -0.168 0.000 1.142 44 G CA -0.032 45.013 45.100 -0.092 0.000 0.793 44 G HN 0.635 nan 8.290 nan 0.000 0.534 45 R N 0.379 120.710 120.500 -0.282 0.000 2.734 45 R HA 0.390 4.730 4.340 0.000 0.000 0.266 45 R C 0.412 176.405 176.300 -0.510 0.000 1.044 45 R CA 0.046 55.936 56.100 -0.350 0.000 1.128 45 R CB 0.486 30.602 30.300 -0.307 0.000 1.010 45 R HN 0.198 nan 8.270 nan 0.000 0.461 46 A N 3.766 126.118 122.820 -0.780 0.000 2.371 46 A HA 0.241 4.561 4.320 0.000 0.000 0.257 46 A C -1.618 175.497 177.584 -0.781 0.000 1.089 46 A CA -1.455 49.761 52.037 -1.369 0.000 0.794 46 A CB 0.261 18.500 19.000 -1.268 0.000 1.029 46 A HN 0.498 nan 8.150 nan 0.000 0.488 47 P HA -0.157 nan 4.420 nan 0.000 0.215 47 P C 0.561 177.451 177.300 -0.684 0.000 1.163 47 P CA 1.427 64.137 63.100 -0.649 0.000 0.894 47 P CB -0.293 31.286 31.700 -0.202 0.000 0.791 51 E N 2.115 122.068 120.200 -0.413 0.000 2.153 51 E HA -0.227 4.123 4.350 0.000 0.000 0.194 51 E C 1.872 178.385 176.600 -0.145 0.000 0.988 51 E CA 2.242 58.442 56.400 -0.333 0.000 0.811 51 E CB -0.415 29.189 29.700 -0.160 0.000 0.746 51 E HN 0.818 nan 8.360 nan 0.000 0.466 52 H N -0.395 118.638 119.070 -0.062 0.000 2.353 52 H HA -0.046 4.510 4.556 0.000 0.000 0.300 52 H C 2.199 177.522 175.328 -0.009 0.000 1.090 52 H CA 1.375 57.409 56.048 -0.023 0.000 1.327 52 H CB -0.886 28.874 29.762 -0.003 0.000 1.383 52 H HN 0.003 nan 8.280 nan 0.000 0.508 53 V N 1.587 121.160 119.914 -0.569 0.000 2.407 53 V HA -0.212 3.908 4.120 0.000 0.000 0.248 53 V C 2.968 178.996 176.094 -0.110 0.000 1.055 53 V CA 1.924 64.053 62.300 -0.284 0.000 1.049 53 V CB -0.612 31.051 31.823 -0.267 0.000 0.662 53 V HN 0.309 nan 8.190 nan 0.000 0.455 54 R N -0.045 120.393 120.500 -0.104 0.000 2.066 54 R HA -0.172 4.168 4.340 0.000 0.000 0.232 54 R C 2.447 178.728 176.300 -0.031 0.000 1.131 54 R CA 1.581 57.653 56.100 -0.046 0.000 0.955 54 R CB -0.275 29.959 30.300 -0.110 0.000 0.851 54 R HN 0.298 nan 8.270 nan 0.000 0.432 55 K N 0.961 121.338 120.400 -0.038 0.000 2.057 55 K HA -0.156 4.164 4.320 0.000 0.000 0.207 55 K C 1.995 178.589 176.600 -0.009 0.000 1.049 55 K CA 1.556 57.836 56.287 -0.012 0.000 0.931 55 K CB 0.030 32.532 32.500 0.003 0.000 0.714 55 K HN 0.153 nan 8.250 nan 0.000 0.440 56 Q N -0.490 119.304 119.800 -0.011 0.000 2.084 56 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 56 Q C 1.782 177.767 176.000 -0.026 0.000 0.978 56 Q CA 1.501 57.297 55.803 -0.011 0.000 0.844 56 Q CB 0.026 28.761 28.738 -0.004 0.000 0.898 56 Q HN 0.293 nan 8.270 nan 0.000 0.426 57 L N -1.177 120.025 121.223 -0.035 0.000 2.529 57 L HA 0.201 4.541 4.340 0.000 0.000 0.223 57 L C 0.797 177.649 176.870 -0.030 0.000 1.113 57 L CA 0.174 54.989 54.840 -0.043 0.000 0.861 57 L CB 0.189 42.212 42.059 -0.061 0.000 1.012 57 L HN 0.348 nan 8.230 nan 0.000 0.461 58 G N 1.926 110.715 108.800 -0.018 0.000 2.324 58 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 58 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 58 G C -0.212 174.682 174.900 -0.010 0.000 1.079 58 G CA -0.109 44.982 45.100 -0.015 0.000 1.026 58 G HN 0.294 nan 8.290 nan 0.000 0.506 59 I N 0.869 121.455 120.570 0.027 0.000 2.382 59 I HA 0.302 4.472 4.170 0.000 0.000 0.286 59 I C 0.244 176.455 176.117 0.157 0.000 1.002 59 I CA -0.757 60.588 61.300 0.075 0.000 1.135 59 I CB 1.542 39.616 38.000 0.123 0.000 1.288 59 I HN 0.292 nan 8.210 nan 0.000 0.448 60 D N 2.996 123.482 120.400 0.144 0.000 2.501 60 D HA 0.114 4.754 4.640 0.000 0.000 0.224 60 D C -0.216 176.201 176.300 0.194 0.000 1.202 60 D CA -0.137 53.982 54.000 0.199 0.000 0.829 60 D CB 0.708 41.550 40.800 0.070 0.000 1.023 60 D HN 0.192 nan 8.370 nan 0.000 0.499 61 S N 0.391 116.263 115.700 0.287 0.000 2.561 61 S HA 0.685 5.155 4.470 0.000 0.000 0.303 61 S C -0.909 173.944 174.600 0.422 0.000 1.110 61 S CA -0.777 57.571 58.200 0.247 0.000 1.034 61 S CB 0.895 64.362 63.200 0.445 0.000 1.010 61 S HN 0.340 nan 8.310 nan 0.000 0.482 62 F N -0.257 119.887 119.950 0.323 0.000 2.719 62 F HA 0.740 5.267 4.527 0.000 0.000 0.309 62 F C -1.670 174.303 175.800 0.288 0.000 1.138 62 F CA -1.275 56.934 58.000 0.348 0.000 0.943 62 F CB 0.779 40.016 39.000 0.396 0.000 1.304 62 F HN 0.184 nan 8.300 nan 0.000 0.445 63 V N 2.625 122.835 119.914 0.494 0.000 2.357 63 V HA 0.664 4.784 4.120 0.000 0.000 0.284 63 V C -0.260 176.049 176.094 0.359 0.000 1.018 63 V CA -0.078 62.405 62.300 0.305 0.000 0.841 63 V CB 1.010 32.895 31.823 0.102 0.000 0.991 63 V HN 1.048 nan 8.190 nan 0.000 0.437 64 S N 3.390 119.350 115.700 0.434 0.000 2.715 64 S HA 0.801 5.271 4.470 0.000 0.000 0.307 64 S C -0.250 174.510 174.600 0.268 0.000 1.119 64 S CA -0.593 57.787 58.200 0.300 0.000 0.937 64 S CB 1.195 64.642 63.200 0.413 0.000 1.150 64 S HN 0.610 nan 8.310 nan 0.000 0.521 65 F N 1.274 121.280 119.950 0.094 0.000 3.067 65 F HA -0.165 4.362 4.527 0.000 0.000 0.279 65 F C 0.685 176.517 175.800 0.053 0.000 0.945 65 F CA 0.741 58.768 58.000 0.044 0.000 0.948 65 F CB -2.310 36.715 39.000 0.042 0.000 0.898 65 F HN 0.846 nan 8.300 nan 0.000 0.746 66 N N -0.428 118.371 118.700 0.166 0.000 2.716 66 N HA -0.218 4.522 4.740 0.000 0.000 0.250 66 N C 1.286 176.862 175.510 0.109 0.000 1.033 66 N CA 1.968 55.075 53.050 0.096 0.000 0.727 66 N CB -1.139 37.389 38.487 0.070 0.000 0.950 66 N HN 1.289 nan 8.380 nan 0.000 0.541 67 G N -1.226 107.664 108.800 0.150 0.000 2.213 67 G HA2 -0.311 3.649 3.960 0.000 0.000 0.236 67 G HA3 -0.311 3.649 3.960 0.000 0.000 0.236 67 G C 0.717 175.790 174.900 0.289 0.000 0.991 67 G CA 0.421 45.613 45.100 0.155 0.000 0.629 67 G HN 0.388 nan 8.290 nan 0.000 0.517 68 Q N -1.041 118.946 119.800 0.313 0.000 2.436 68 Q HA 0.172 4.512 4.340 0.000 0.000 0.209 68 Q C -0.020 176.172 176.000 0.320 0.000 0.965 68 Q CA 0.746 56.749 55.803 0.332 0.000 0.910 68 Q CB 0.185 29.103 28.738 0.300 0.000 0.980 68 Q HN 0.737 nan 8.270 nan 0.000 0.491 69 Y N -0.178 120.215 120.300 0.154 0.000 2.301 69 Y HA 0.326 4.876 4.550 0.000 0.000 0.325 69 Y C -1.398 174.588 175.900 0.144 0.000 1.103 69 Y CA -1.043 57.084 58.100 0.045 0.000 1.182 69 Y CB 1.119 39.526 38.460 -0.088 0.000 1.139 69 Y HN -0.365 nan 8.280 nan 0.000 0.443 70 V N 6.378 126.230 119.914 -0.103 0.000 2.495 70 V HA 0.624 4.744 4.120 0.000 0.000 0.298 70 V C -0.739 175.140 176.094 -0.357 0.000 1.031 70 V CA -0.947 61.287 62.300 -0.110 0.000 0.871 70 V CB 1.610 33.460 31.823 0.045 0.000 0.988 70 V HN 0.478 nan 8.190 nan 0.000 0.432 71 V N 5.187 124.774 119.914 -0.545 0.000 2.487 71 V HA 0.466 4.586 4.120 0.000 0.000 0.298 71 V C -0.884 175.048 176.094 -0.270 0.000 1.028 71 V CA -0.497 61.452 62.300 -0.585 0.000 0.860 71 V CB 1.719 32.893 31.823 -1.081 0.000 0.991 71 V HN 0.717 nan 8.190 nan 0.000 0.427 72 F N 3.934 123.752 119.950 -0.219 0.000 2.402 72 F HA 0.513 5.040 4.527 0.000 0.000 0.355 72 F C 0.785 176.567 175.800 -0.030 0.000 1.123 72 F CA -1.153 56.798 58.000 -0.082 0.000 1.021 72 F CB 0.676 39.646 39.000 -0.051 0.000 1.160 72 F HN 0.787 nan 8.300 nan 0.000 0.451 73 E N 4.473 124.399 120.200 -0.458 0.000 2.183 73 E HA -0.215 4.135 4.350 0.000 0.000 0.196 73 E C 1.116 177.589 176.600 -0.211 0.000 1.364 73 E CA 0.967 57.124 56.400 -0.404 0.000 0.700 73 E CB -1.162 28.126 29.700 -0.687 0.000 1.106 73 E HN 1.240 nan 8.360 nan 0.000 0.347 74 G N -0.302 108.434 108.800 -0.107 0.000 2.205 74 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 74 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 74 G C 0.057 174.934 174.900 -0.038 0.000 0.980 74 G CA 0.320 45.397 45.100 -0.038 0.000 0.632 74 G HN 0.394 nan 8.290 nan 0.000 0.533 75 N N -0.383 118.275 118.700 -0.071 0.000 2.335 75 N HA 0.517 5.257 4.740 0.000 0.000 0.304 75 N C -0.054 175.411 175.510 -0.076 0.000 1.135 75 N CA -0.434 52.594 53.050 -0.037 0.000 0.817 75 N CB 2.190 40.675 38.487 -0.003 0.000 1.294 75 N HN 0.031 nan 8.380 nan 0.000 0.497 76 V N 2.561 122.428 119.914 -0.079 0.000 2.439 76 V HA 0.005 4.125 4.120 0.000 0.000 0.271 76 V C 1.421 177.466 176.094 -0.081 0.000 1.040 76 V CA -0.068 62.125 62.300 -0.178 0.000 1.002 76 V CB 0.795 32.526 31.823 -0.152 0.000 1.000 76 V HN 0.544 nan 8.190 nan 0.000 0.477 77 L N 6.230 127.405 121.223 -0.080 0.000 2.168 77 L HA 0.337 4.677 4.340 0.000 0.000 0.203 77 L C 0.125 177.050 176.870 0.090 0.000 1.078 77 L CA 1.238 56.091 54.840 0.023 0.000 0.780 77 L CB -0.021 42.058 42.059 0.033 0.000 0.939 77 L HN 0.660 nan 8.230 nan 0.000 0.451 78 Y N 0.459 120.689 120.300 -0.116 0.000 2.552 78 Y HA 0.488 5.038 4.550 0.000 0.000 0.337 78 Y C -1.482 174.396 175.900 -0.038 0.000 1.094 78 Y CA -1.281 56.786 58.100 -0.055 0.000 1.028 78 Y CB 1.006 39.444 38.460 -0.038 0.000 1.321 78 Y HN 0.110 nan 8.280 nan 0.000 0.456 79 K N 3.865 123.833 120.400 -0.720 0.000 2.565 79 K HA 0.523 4.844 4.320 0.000 0.000 0.251 79 K C -2.051 174.271 176.600 -0.464 0.000 0.956 79 K CA -1.027 55.054 56.287 -0.342 0.000 0.809 79 K CB 2.184 34.772 32.500 0.148 0.000 1.267 79 K HN 0.445 nan 8.250 nan 0.000 0.438 80 Q N 3.550 123.245 119.800 -0.175 0.000 2.891 80 Q HA 0.344 4.684 4.340 0.000 0.000 0.242 80 Q C -2.628 173.403 176.000 0.052 0.000 0.959 80 Q CA -1.819 53.932 55.803 -0.087 0.000 0.707 80 Q CB 1.621 30.338 28.738 -0.035 0.000 1.283 80 Q HN 0.542 nan 8.270 nan 0.000 0.480 81 P HA 0.139 nan 4.420 nan 0.000 0.278 81 P C -0.532 176.649 177.300 -0.198 0.000 1.258 81 P CA -0.656 62.178 63.100 -0.443 0.000 0.811 81 P CB 1.014 32.271 31.700 -0.739 0.000 1.063 82 L N 1.527 122.634 121.223 -0.192 0.000 2.483 82 L HA 0.083 4.423 4.340 0.000 0.000 0.275 82 L C 1.538 178.410 176.870 0.002 0.000 1.220 82 L CA 0.458 55.283 54.840 -0.025 0.000 0.833 82 L CB -0.928 41.106 42.059 -0.042 0.000 1.102 82 L HN 0.349 nan 8.230 nan 0.000 0.490 83 R N 1.876 122.426 120.500 0.083 0.000 2.449 83 R HA -0.001 4.339 4.340 0.000 0.000 0.296 83 R C 1.271 177.604 176.300 0.055 0.000 1.047 83 R CA -0.067 56.064 56.100 0.051 0.000 1.018 83 R CB 0.362 30.694 30.300 0.053 0.000 0.962 83 R HN 0.456 nan 8.270 nan 0.000 0.428 84 R N 2.862 123.376 120.500 0.024 0.000 2.103 84 R HA -0.256 4.085 4.340 0.000 0.000 0.242 84 R C 1.773 178.104 176.300 0.052 0.000 1.142 84 R CA 2.142 58.265 56.100 0.039 0.000 0.960 84 R CB -0.052 30.271 30.300 0.039 0.000 0.858 84 R HN 0.727 nan 8.270 nan 0.000 0.439 85 E N 0.054 120.285 120.200 0.051 0.000 2.070 85 E HA -0.253 4.097 4.350 0.000 0.000 0.197 85 E C 1.411 178.054 176.600 0.072 0.000 1.004 85 E CA 1.421 57.855 56.400 0.056 0.000 0.805 85 E CB 0.125 29.851 29.700 0.043 0.000 0.744 85 E HN 0.185 nan 8.360 nan 0.000 0.451 86 K N 0.167 120.621 120.400 0.090 0.000 2.103 86 K HA -0.062 4.258 4.320 0.000 0.000 0.204 86 K C 2.215 178.921 176.600 0.177 0.000 1.052 86 K CA 0.723 57.097 56.287 0.145 0.000 0.945 86 K CB -0.414 32.120 32.500 0.057 0.000 0.722 86 K HN 0.127 nan 8.250 nan 0.000 0.443 87 V N 1.433 121.415 119.914 0.115 0.000 2.343 87 V HA -0.222 3.898 4.120 0.000 0.000 0.247 87 V C 2.639 178.584 176.094 -0.247 0.000 1.051 87 V CA 1.799 64.080 62.300 -0.032 0.000 1.036 87 V CB -0.509 31.244 31.823 -0.116 0.000 0.654 87 V HN 0.327 nan 8.190 nan 0.000 0.451 88 R N 0.484 120.809 120.500 -0.292 0.000 2.082 88 R HA -0.210 4.130 4.340 0.000 0.000 0.234 88 R C 2.386 178.651 176.300 -0.059 0.000 1.136 88 R CA 1.967 57.879 56.100 -0.315 0.000 0.935 88 R CB -0.650 29.637 30.300 -0.023 0.000 0.842 88 R HN 0.445 nan 8.270 nan 0.000 0.430 89 A N 1.240 124.104 122.820 0.074 0.000 1.903 89 A HA -0.229 4.091 4.320 0.000 0.000 0.219 89 A C 2.104 179.834 177.584 0.244 0.000 1.191 89 A CA 1.740 53.900 52.037 0.203 0.000 0.638 89 A CB -0.809 18.380 19.000 0.315 0.000 0.823 89 A HN 0.450 nan 8.150 nan 0.000 0.451 90 L N -0.351 120.921 121.223 0.082 0.000 2.046 90 L HA -0.115 4.225 4.340 0.000 0.000 0.208 90 L C 2.481 179.403 176.870 0.088 0.000 1.077 90 L CA 2.847 57.644 54.840 -0.073 0.000 0.747 90 L CB -1.127 40.787 42.059 -0.242 0.000 0.896 90 L HN 0.397 nan 8.230 nan 0.000 0.432 91 T N -0.282 114.300 114.554 0.046 0.000 2.622 91 T HA -0.204 4.146 4.350 0.000 0.000 0.266 91 T C 1.665 176.482 174.700 0.195 0.000 1.047 91 T CA 1.910 64.076 62.100 0.111 0.000 1.159 91 T CB -0.292 68.590 68.868 0.022 0.000 0.863 91 T HN 0.493 nan 8.240 nan 0.000 0.422 92 E N 0.728 121.038 120.200 0.184 0.000 2.085 92 E HA -0.185 4.165 4.350 0.000 0.000 0.194 92 E C 2.309 179.067 176.600 0.263 0.000 0.994 92 E CA 1.062 57.606 56.400 0.239 0.000 0.801 92 E CB -0.140 29.676 29.700 0.193 0.000 0.743 92 E HN 0.580 nan 8.360 nan 0.000 0.453 93 E N 0.546 120.908 120.200 0.269 0.000 2.072 93 E HA -0.157 4.193 4.350 0.000 0.000 0.191 93 E C 2.065 178.880 176.600 0.359 0.000 0.985 93 E CA 0.848 57.422 56.400 0.291 0.000 0.801 93 E CB -0.029 29.896 29.700 0.375 0.000 0.750 93 E HN 0.225 nan 8.360 nan 0.000 0.452 94 A N 0.607 123.680 122.820 0.422 0.000 1.972 94 A HA -0.228 4.093 4.320 0.000 0.000 0.219 94 A C 2.015 179.797 177.584 0.331 0.000 1.169 94 A CA 1.654 53.954 52.037 0.439 0.000 0.635 94 A CB -0.858 18.287 19.000 0.242 0.000 0.810 94 A HN 0.516 nan 8.150 nan 0.000 0.446 95 H N 0.053 119.229 119.070 0.177 0.000 2.256 95 H HA -0.133 4.424 4.556 0.000 0.000 0.299 95 H C 1.954 177.338 175.328 0.093 0.000 1.071 95 H CA 1.846 57.970 56.048 0.126 0.000 1.280 95 H CB -0.120 29.717 29.762 0.126 0.000 1.370 95 H HN 0.430 nan 8.280 nan 0.000 0.490 96 K N 0.012 120.374 120.400 -0.064 0.000 2.144 96 K HA -0.161 4.159 4.320 0.000 0.000 0.209 96 K C 1.665 178.203 176.600 -0.104 0.000 1.047 96 K CA 1.555 57.748 56.287 -0.156 0.000 0.927 96 K CB -0.057 32.419 32.500 -0.039 0.000 0.716 96 K HN 0.444 nan 8.250 nan 0.000 0.454 97 N N -0.459 118.225 118.700 -0.027 0.000 2.398 97 N HA -0.010 4.730 4.740 0.000 0.000 0.188 97 N C 0.898 176.217 175.510 -0.319 0.000 1.122 97 N CA 0.982 53.947 53.050 -0.142 0.000 0.866 97 N CB 1.035 39.500 38.487 -0.037 0.000 0.970 97 N HN 0.407 nan 8.380 nan 0.000 0.462 98 G N 0.781 109.507 108.800 -0.123 0.000 2.148 98 G HA2 -0.268 3.693 3.960 0.000 0.000 0.254 98 G HA3 -0.268 3.693 3.960 0.000 0.000 0.254 98 G C -0.346 174.561 174.900 0.011 0.000 0.981 98 G CA 0.134 45.206 45.100 -0.047 0.000 0.670 98 G HN 0.570 nan 8.290 nan 0.000 0.528 99 H N 1.705 120.868 119.070 0.154 0.000 2.604 99 H HA 0.431 4.987 4.556 0.000 0.000 0.306 99 H C -1.831 173.509 175.328 0.021 0.000 1.075 99 H CA -1.487 54.620 56.048 0.098 0.000 1.357 99 H CB 1.586 31.430 29.762 0.137 0.000 1.426 99 H HN 0.231 nan 8.280 nan 0.000 0.470 100 P HA 0.162 nan 4.420 nan 0.000 0.276 100 P C -0.660 176.666 177.300 0.044 0.000 1.261 100 P CA -0.362 62.697 63.100 -0.069 0.000 0.800 100 P CB 1.773 33.254 31.700 -0.365 0.000 1.066 101 L N -0.273 120.904 121.223 -0.077 0.000 2.393 101 L HA 0.536 4.876 4.340 0.000 0.000 0.260 101 L C -0.569 176.083 176.870 -0.364 0.000 1.002 101 L CA -1.235 53.495 54.840 -0.183 0.000 0.818 101 L CB 2.520 44.337 42.059 -0.404 0.000 1.369 101 L HN 0.046 nan 8.230 nan 0.000 0.412 102 V N 1.797 121.558 119.914 -0.255 0.000 2.487 102 V HA 0.483 4.603 4.120 0.000 0.000 0.298 102 V C -0.524 175.374 176.094 -0.328 0.000 1.028 102 V CA -0.396 61.753 62.300 -0.252 0.000 0.860 102 V CB 1.695 33.565 31.823 0.078 0.000 0.991 102 V HN 0.389 nan 8.190 nan 0.000 0.427 106 A N -0.617 122.419 122.820 0.360 0.000 2.172 106 A HA 0.006 4.326 4.320 0.000 0.000 0.216 106 A C 1.488 179.231 177.584 0.265 0.000 1.154 106 A CA 1.568 53.660 52.037 0.093 0.000 0.701 106 A CB -0.576 18.094 19.000 -0.549 0.000 0.789 106 A HN 0.494 nan 8.150 nan 0.000 0.465 107 E N -0.874 119.425 120.200 0.165 0.000 2.364 107 E HA 0.099 4.449 4.350 0.000 0.000 0.203 107 E C 0.316 176.504 176.600 -0.687 0.000 0.888 107 E CA 0.624 57.001 56.400 -0.038 0.000 0.989 107 E CB 0.354 30.051 29.700 -0.005 0.000 0.985 107 E HN 0.733 nan 8.360 nan 0.000 0.499 111 A N 0.799 123.621 122.820 0.003 0.000 2.293 111 A HA 0.471 4.792 4.320 0.000 0.000 0.302 111 A C 1.022 178.636 177.584 0.051 0.000 1.119 111 A CA 0.142 52.150 52.037 -0.049 0.000 0.823 111 A CB 0.781 19.771 19.000 -0.017 0.000 1.097 111 A HN 0.788 nan 8.150 nan 0.000 0.491 112 S N 0.745 116.434 115.700 -0.018 0.000 2.501 112 S HA 0.276 4.746 4.470 0.000 0.000 0.220 112 S C 0.313 174.961 174.600 0.080 0.000 0.997 112 S CA 0.386 58.656 58.200 0.117 0.000 0.919 112 S CB -0.341 62.909 63.200 0.084 0.000 0.778 112 S HN 0.533 nan 8.310 nan 0.000 0.523 113 I N 1.334 121.930 120.570 0.044 0.000 2.534 113 I HA 0.516 4.686 4.170 0.000 0.000 0.288 113 I C 0.341 176.521 176.117 0.104 0.000 1.077 113 I CA -0.980 60.364 61.300 0.073 0.000 1.051 113 I CB 2.062 40.117 38.000 0.092 0.000 1.234 113 I HN 0.207 nan 8.210 nan 0.000 0.425 114 G N 2.105 110.930 108.800 0.042 0.000 2.504 114 G HA2 0.284 4.244 3.960 0.000 0.000 0.288 114 G HA3 0.284 4.244 3.960 0.000 0.000 0.288 114 G C 0.141 174.918 174.900 -0.205 0.000 1.182 114 G CA 0.016 45.051 45.100 -0.108 0.000 0.894 114 G HN 0.835 nan 8.290 nan 0.000 0.521 115 D N -1.073 118.956 120.400 -0.618 0.000 2.701 115 D HA -0.225 4.415 4.640 0.000 0.000 0.235 115 D C 0.211 176.514 176.300 0.005 0.000 1.155 115 D CA 0.889 54.740 54.000 -0.248 0.000 0.649 115 D CB -1.428 39.346 40.800 -0.043 0.000 1.050 115 D HN 0.499 nan 8.370 nan 0.000 0.425 116 H N -0.930 118.123 119.070 -0.028 0.000 2.527 116 H HA 0.260 4.816 4.556 0.000 0.000 0.321 116 H C -1.696 173.667 175.328 0.058 0.000 1.087 116 H CA -1.617 54.439 56.048 0.014 0.000 1.337 116 H CB 1.559 31.294 29.762 -0.045 0.000 1.440 116 H HN -0.014 nan 8.280 nan 0.000 0.490 117 P HA -0.183 nan 4.420 nan 0.000 0.216 117 P C 0.984 178.472 177.300 0.313 0.000 1.153 117 P CA 1.345 64.513 63.100 0.113 0.000 0.858 117 P CB 0.301 31.930 31.700 -0.119 0.000 0.789 118 H N -1.192 118.120 119.070 0.403 0.000 2.395 118 H HA 0.041 4.597 4.556 0.000 0.000 0.299 118 H C 2.099 177.459 175.328 0.052 0.000 1.070 118 H CA 0.735 56.935 56.048 0.254 0.000 1.356 118 H CB -1.076 28.868 29.762 0.303 0.000 1.401 118 H HN 0.160 nan 8.280 nan 0.000 0.524 119 I N 0.175 120.659 120.570 -0.144 0.000 2.179 119 I HA -0.273 3.897 4.170 0.000 0.000 0.242 119 I C 2.505 178.498 176.117 -0.206 0.000 1.088 119 I CA 1.075 61.990 61.300 -0.641 0.000 1.357 119 I CB -0.352 36.922 38.000 -1.210 0.000 1.051 119 I HN 0.298 nan 8.210 nan 0.000 0.409 120 H N 0.679 119.780 119.070 0.051 0.000 2.251 120 H HA -0.163 4.393 4.556 0.000 0.000 0.294 120 H C 2.536 177.918 175.328 0.090 0.000 1.078 120 H CA 1.988 58.105 56.048 0.115 0.000 1.246 120 H CB -0.656 29.189 29.762 0.137 0.000 1.358 120 H HN 0.145 nan 8.280 nan 0.000 0.488 121 V N 1.536 121.594 119.914 0.240 0.000 2.252 121 V HA -0.244 3.876 4.120 0.000 0.000 0.249 121 V C 1.779 177.886 176.094 0.022 0.000 1.056 121 V CA 1.573 63.965 62.300 0.153 0.000 1.022 121 V CB -0.682 31.249 31.823 0.181 0.000 0.641 121 V HN 0.478 nan 8.190 nan 0.000 0.445 125 S N 0.119 115.955 115.700 0.226 0.000 2.419 125 S HA -0.053 4.417 4.470 0.000 0.000 0.233 125 S C 1.446 176.201 174.600 0.258 0.000 1.016 125 S CA 1.718 60.071 58.200 0.254 0.000 0.974 125 S CB -0.304 63.106 63.200 0.350 0.000 0.786 125 S HN 0.407 nan 8.310 nan 0.000 0.492 126 L N 0.843 122.239 121.223 0.287 0.000 2.591 126 L HA 0.353 4.693 4.340 0.000 0.000 0.228 126 L C 0.601 177.655 176.870 0.307 0.000 1.133 126 L CA 0.576 55.565 54.840 0.248 0.000 0.880 126 L CB -0.711 41.443 42.059 0.158 0.000 1.033 126 L HN 0.180 nan 8.230 nan 0.000 0.450 127 K N -1.277 119.263 120.400 0.234 0.000 3.251 127 K HA -0.204 4.116 4.320 0.000 0.000 0.282 127 K C -0.472 176.149 176.600 0.034 0.000 1.201 127 K CA 0.588 56.945 56.287 0.116 0.000 0.827 127 K CB -2.380 30.147 32.500 0.046 0.000 1.286 127 K HN 0.121 nan 8.250 nan 0.000 0.503 128 F N 0.099 120.087 119.950 0.063 0.000 2.561 128 F HA 0.621 5.148 4.527 0.000 0.000 0.321 128 F C 0.875 176.723 175.800 0.080 0.000 1.065 128 F CA -0.438 57.598 58.000 0.061 0.000 0.934 128 F CB 1.522 40.556 39.000 0.057 0.000 1.215 128 F HN 0.062 nan 8.300 nan 0.000 0.471 129 A N 1.111 124.068 122.820 0.229 0.000 2.272 129 A HA 0.265 4.585 4.320 0.000 0.000 0.275 129 A C -0.449 177.275 177.584 0.233 0.000 1.096 129 A CA -0.378 51.781 52.037 0.203 0.000 0.822 129 A CB 0.052 19.133 19.000 0.135 0.000 1.088 129 A HN 0.778 nan 8.150 nan 0.000 0.495 130 H N 0.855 119.984 119.070 0.098 0.000 3.004 130 H HA 0.174 4.730 4.556 0.000 0.000 0.316 130 H C -2.182 173.142 175.328 -0.007 0.000 1.014 130 H CA -1.149 54.883 56.048 -0.027 0.000 1.454 130 H CB 0.120 29.774 29.762 -0.179 0.000 1.472 130 H HN 0.268 nan 8.280 nan 0.000 0.571 131 P HA 0.088 nan 4.420 nan 0.000 0.269 131 P C -2.488 174.906 177.300 0.158 0.000 1.209 131 P CA -0.868 62.288 63.100 0.094 0.000 0.776 131 P CB 0.025 31.713 31.700 -0.019 0.000 0.876 132 P HA -0.030 nan 4.420 nan 0.000 0.268 132 P C -0.497 176.828 177.300 0.042 0.000 1.208 132 P CA 0.014 63.137 63.100 0.039 0.000 0.777 132 P CB 0.372 32.072 31.700 -0.001 0.000 0.875 133 V N 2.768 122.706 119.914 0.041 0.000 2.546 133 V HA 0.341 4.461 4.120 0.000 0.000 0.284 133 V C -0.325 175.812 176.094 0.072 0.000 1.050 133 V CA 0.414 62.750 62.300 0.060 0.000 0.981 133 V CB 0.700 32.547 31.823 0.039 0.000 0.990 133 V HN 0.549 nan 8.190 nan 0.000 0.474 134 D N 6.169 126.643 120.400 0.124 0.000 2.668 134 D HA 0.308 4.948 4.640 0.000 0.000 0.234 134 D C -2.265 174.191 176.300 0.260 0.000 1.349 134 D CA -0.827 53.269 54.000 0.161 0.000 0.889 134 D CB 1.796 42.705 40.800 0.182 0.000 1.520 134 D HN 0.280 nan 8.370 nan 0.000 0.521 135 P HA -0.017 nan 4.420 nan 0.000 0.220 135 P C 1.006 178.447 177.300 0.234 0.000 1.144 135 P CA 0.907 64.177 63.100 0.283 0.000 0.800 135 P CB 0.314 32.098 31.700 0.140 0.000 0.772 136 L N -3.488 117.744 121.223 0.014 0.000 3.066 136 L HA 0.224 4.564 4.340 0.000 0.000 0.265 136 L C 1.481 178.057 176.870 -0.490 0.000 1.232 136 L CA -0.341 54.298 54.840 -0.335 0.000 1.031 136 L CB -0.311 41.589 42.059 -0.266 0.000 1.379 136 L HN -0.103 nan 8.230 nan 0.000 0.563 137 Y N 0.946 121.020 120.300 -0.377 0.000 2.256 137 Y HA -0.346 4.204 4.550 0.000 0.000 0.288 137 Y C 2.466 178.089 175.900 -0.461 0.000 1.155 137 Y CA 2.172 60.083 58.100 -0.315 0.000 1.203 137 Y CB -0.086 38.327 38.460 -0.078 0.000 0.980 137 Y HN 0.461 nan 8.280 nan 0.000 0.530 138 Y N -1.235 118.677 120.300 -0.646 0.000 2.497 138 Y HA -0.031 4.519 4.550 0.000 0.000 0.292 138 Y C 1.872 177.543 175.900 -0.381 0.000 1.137 138 Y CA 0.883 58.637 58.100 -0.577 0.000 1.285 138 Y CB -1.033 36.991 38.460 -0.728 0.000 0.991 138 Y HN 0.113 nan 8.280 nan 0.000 0.556 139 E N 0.919 120.529 120.200 -0.983 0.000 2.070 139 E HA -0.215 4.135 4.350 0.000 0.000 0.197 139 E C 0.278 176.682 176.600 -0.327 0.000 1.004 139 E CA 1.663 57.707 56.400 -0.593 0.000 0.805 139 E CB -0.193 29.162 29.700 -0.576 0.000 0.744 139 E HN 0.653 nan 8.360 nan 0.000 0.451 140 N N -0.064 118.417 118.700 -0.364 0.000 2.553 140 N HA 0.128 4.868 4.740 0.000 0.000 0.298 140 N C -1.143 174.188 175.510 -0.299 0.000 1.596 140 N CA -0.026 52.863 53.050 -0.267 0.000 0.910 140 N CB 0.829 39.181 38.487 -0.224 0.000 1.336 140 N HN -0.148 nan 8.380 nan 0.000 0.497 141 K N 0.046 120.248 120.400 -0.329 0.000 2.512 141 K HA 0.325 4.645 4.320 0.000 0.000 0.263 141 K C -1.333 175.144 176.600 -0.205 0.000 0.966 141 K CA -0.611 55.491 56.287 -0.308 0.000 0.851 141 K CB 1.870 34.023 32.500 -0.578 0.000 1.395 141 K HN -0.022 nan 8.250 nan 0.000 0.440 142 D N 2.257 122.559 120.400 -0.164 0.000 2.411 142 D HA 0.215 4.855 4.640 0.000 0.000 0.225 142 D C -0.083 175.979 176.300 -0.398 0.000 1.156 142 D CA -0.268 53.550 54.000 -0.303 0.000 0.874 142 D CB 0.657 41.275 40.800 -0.304 0.000 1.034 142 D HN 0.184 nan 8.370 nan 0.000 0.502 143 I N 3.313 123.681 120.570 -0.336 0.000 2.301 143 I HA 0.031 4.201 4.170 0.000 0.000 0.292 143 I C 0.757 176.602 176.117 -0.454 0.000 1.046 143 I CA -0.396 60.772 61.300 -0.219 0.000 1.282 143 I CB 0.019 38.002 38.000 -0.029 0.000 1.409 143 I HN 0.328 nan 8.210 nan 0.000 0.484 144 Y N 3.952 124.033 120.300 -0.365 0.000 2.490 144 Y HA 0.137 4.687 4.550 0.000 0.000 0.285 144 Y C 1.309 176.826 175.900 -0.638 0.000 1.117 144 Y CA 0.308 58.013 58.100 -0.660 0.000 1.262 144 Y CB 0.459 38.057 38.460 -1.437 0.000 1.043 144 Y HN 0.562 nan 8.280 nan 0.000 0.553 145 Q N -0.639 118.956 119.800 -0.341 0.000 2.575 145 Q HA 0.714 5.054 4.340 0.000 0.000 0.290 145 Q C -1.889 174.038 176.000 -0.122 0.000 0.963 145 Q CA -0.858 54.807 55.803 -0.228 0.000 0.783 145 Q CB 2.230 30.913 28.738 -0.092 0.000 1.467 145 Q HN 0.045 nan 8.270 nan 0.000 0.402 146 A N 1.933 124.638 122.820 -0.193 0.000 2.527 146 A HA 0.818 5.138 4.320 0.000 0.000 0.293 146 A C -1.796 175.668 177.584 -0.199 0.000 1.117 146 A CA -0.628 51.305 52.037 -0.172 0.000 0.723 146 A CB 1.498 20.359 19.000 -0.232 0.000 1.313 146 A HN 0.568 nan 8.150 nan 0.000 0.411 147 L N 1.395 122.504 121.223 -0.190 0.000 2.349 147 L HA 0.487 4.827 4.340 0.000 0.000 0.278 147 L C -1.251 175.393 176.870 -0.376 0.000 0.996 147 L CA -0.752 53.926 54.840 -0.269 0.000 0.825 147 L CB 1.651 43.575 42.059 -0.224 0.000 1.243 147 L HN 0.669 nan 8.230 nan 0.000 0.412 148 L N 3.663 124.627 121.223 -0.432 0.000 2.272 148 L HA 0.496 4.836 4.340 0.000 0.000 0.289 148 L C -1.042 175.525 176.870 -0.504 0.000 1.032 148 L CA 0.245 54.866 54.840 -0.365 0.000 0.810 148 L CB 0.795 42.663 42.059 -0.320 0.000 1.205 148 L HN 0.219 nan 8.230 nan 0.000 0.422 149 F N 5.953 125.781 119.950 -0.204 0.000 2.351 149 F HA 0.492 5.019 4.527 0.000 0.000 0.362 149 F C 0.474 176.196 175.800 -0.131 0.000 1.131 149 F CA -0.387 57.515 58.000 -0.162 0.000 1.187 149 F CB 0.412 39.330 39.000 -0.137 0.000 1.434 149 F HN 0.695 nan 8.300 nan 0.000 0.553 150 C N 1.368 120.576 119.300 -0.153 0.000 3.311 150 C HA 0.700 5.160 4.460 0.000 0.000 0.325 150 C C -0.411 174.463 174.990 -0.193 0.000 1.352 150 C CA -1.502 57.376 59.018 -0.234 0.000 1.308 150 C CB 1.736 29.042 27.740 -0.723 0.000 1.619 150 C HN 0.719 nan 8.230 nan 0.000 0.469 151 R N 0.934 121.363 120.500 -0.117 0.000 2.577 151 R HA 0.517 4.857 4.340 0.000 0.000 0.269 151 R C 1.399 177.647 176.300 -0.086 0.000 1.084 151 R CA 0.270 56.309 56.100 -0.102 0.000 1.163 151 R CB 0.888 31.165 30.300 -0.040 0.000 1.100 151 R HN 1.002 nan 8.270 nan 0.000 0.547 152 A N 1.970 124.741 122.820 -0.081 0.000 1.908 152 A HA -0.214 4.107 4.320 0.000 0.000 0.218 152 A C 1.561 179.124 177.584 -0.035 0.000 1.181 152 A CA 1.695 53.695 52.037 -0.062 0.000 0.627 152 A CB -0.408 18.558 19.000 -0.057 0.000 0.818 152 A HN 0.808 nan 8.150 nan 0.000 0.445 153 E N 0.265 120.453 120.200 -0.019 0.000 2.510 153 E HA -0.121 4.229 4.350 0.000 0.000 0.202 153 E C 1.283 177.895 176.600 0.018 0.000 1.072 153 E CA 1.256 57.656 56.400 0.000 0.000 0.883 153 E CB -0.118 29.588 29.700 0.010 0.000 0.818 153 E HN 0.815 nan 8.360 nan 0.000 0.548 154 E N 0.033 120.247 120.200 0.023 0.000 2.490 154 E HA -0.031 4.319 4.350 0.000 0.000 0.209 154 E C 1.311 177.965 176.600 0.090 0.000 0.971 154 E CA 0.168 56.611 56.400 0.072 0.000 0.988 154 E CB 0.289 30.061 29.700 0.120 0.000 1.029 154 E HN 0.412 nan 8.360 nan 0.000 0.496 155 E N 2.020 122.244 120.200 0.040 0.000 2.204 155 E HA -0.221 4.129 4.350 0.000 0.000 0.194 155 E C 1.175 177.757 176.600 -0.029 0.000 0.989 155 E CA 0.931 57.365 56.400 0.057 0.000 0.824 155 E CB -0.330 29.310 29.700 -0.101 0.000 0.756 155 E HN 0.294 nan 8.360 nan 0.000 0.477 156 E N 2.017 122.185 120.200 -0.055 0.000 2.119 156 E HA -0.246 4.104 4.350 0.000 0.000 0.221 156 E C -0.497 176.038 176.600 -0.108 0.000 1.062 156 E CA 1.910 58.263 56.400 -0.078 0.000 0.894 156 E CB -1.736 27.931 29.700 -0.054 0.000 0.785 156 E HN 0.378 nan 8.360 nan 0.000 0.472 157 P HA -0.175 nan 4.420 nan 0.000 0.215 157 P C 0.962 178.159 177.300 -0.172 0.000 1.153 157 P CA 1.359 64.334 63.100 -0.208 0.000 0.853 157 P CB -0.141 31.366 31.700 -0.321 0.000 0.788 158 Y N -0.711 119.572 120.300 -0.027 0.000 2.114 158 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 158 Y C 2.444 178.295 175.900 -0.082 0.000 1.143 158 Y CA 0.959 59.082 58.100 0.038 0.000 1.135 158 Y CB -1.739 36.636 38.460 -0.142 0.000 0.980 158 Y HN -0.254 nan 8.280 nan 0.000 0.499 159 V N 0.434 120.163 119.914 -0.309 0.000 2.252 159 V HA -0.355 3.765 4.120 0.000 0.000 0.249 159 V C 2.502 178.607 176.094 0.019 0.000 1.056 159 V CA 2.334 64.471 62.300 -0.272 0.000 1.022 159 V CB -0.749 30.922 31.823 -0.252 0.000 0.641 159 V HN 0.337 nan 8.190 nan 0.000 0.445 160 R N 0.431 120.914 120.500 -0.029 0.000 2.091 160 R HA -0.186 4.154 4.340 0.000 0.000 0.238 160 R C 1.957 178.223 176.300 -0.057 0.000 1.136 160 R CA 2.056 58.136 56.100 -0.032 0.000 0.959 160 R CB -0.275 29.988 30.300 -0.060 0.000 0.856 160 R HN 0.568 nan 8.270 nan 0.000 0.437 161 N N -0.667 117.980 118.700 -0.087 0.000 2.467 161 N HA -0.076 4.664 4.740 0.000 0.000 0.184 161 N C -0.494 174.637 175.510 -0.630 0.000 1.106 161 N CA 0.709 53.558 53.050 -0.335 0.000 0.892 161 N CB 0.441 38.677 38.487 -0.419 0.000 0.969 161 N HN 0.257 nan 8.380 nan 0.000 0.454 162 Y N 0.313 120.672 120.300 0.099 0.000 2.511 162 Y HA 0.297 4.847 4.550 0.000 0.000 0.356 162 Y C -1.683 174.277 175.900 0.100 0.000 1.002 162 Y CA -1.850 56.282 58.100 0.052 0.000 1.127 162 Y CB 1.387 39.983 38.460 0.227 0.000 1.137 162 Y HN -0.042 nan 8.280 nan 0.000 0.652 163 P HA -0.200 nan 4.420 nan 0.000 0.220 163 P C 0.858 178.213 177.300 0.092 0.000 1.148 163 P CA 1.485 64.643 63.100 0.097 0.000 0.803 163 P CB 0.463 32.177 31.700 0.023 0.000 0.782 164 E N -1.015 119.179 120.200 -0.011 0.000 2.516 164 E HA -0.032 4.318 4.350 0.000 0.000 0.199 164 E C 0.065 176.757 176.600 0.153 0.000 1.069 164 E CA 0.385 56.770 56.400 -0.024 0.000 0.876 164 E CB -0.403 29.197 29.700 -0.166 0.000 0.843 164 E HN 0.191 nan 8.360 nan 0.000 0.530 165 F N 0.848 120.878 119.950 0.134 0.000 2.575 165 F HA 0.564 5.091 4.527 0.000 0.000 0.330 165 F C 0.723 176.532 175.800 0.015 0.000 1.056 165 F CA -1.512 56.488 58.000 0.000 0.000 0.964 165 F CB 1.233 40.169 39.000 -0.107 0.000 1.258 165 F HN -0.267 nan 8.300 nan 0.000 0.484 166 R N 1.068 121.579 120.500 0.019 0.000 2.621 166 R HA 0.503 4.843 4.340 0.000 0.000 0.292 166 R C -1.852 174.332 176.300 -0.193 0.000 0.969 166 R CA -0.733 55.402 56.100 0.059 0.000 0.887 166 R CB 1.741 32.077 30.300 0.059 0.000 1.180 166 R HN 0.366 nan 8.270 nan 0.000 0.450 167 F N 1.152 121.141 119.950 0.065 0.000 2.449 167 F HA 0.429 4.956 4.527 0.000 0.000 0.342 167 F C 0.224 176.037 175.800 0.022 0.000 1.127 167 F CA -0.930 57.086 58.000 0.027 0.000 0.975 167 F CB 1.793 40.811 39.000 0.030 0.000 1.146 167 F HN -0.040 nan 8.300 nan 0.000 0.444 168 V N 4.083 124.078 119.914 0.136 0.000 2.357 168 V HA 0.381 4.501 4.120 0.000 0.000 0.281 168 V C 0.070 176.248 176.094 0.140 0.000 1.015 168 V CA -0.968 61.400 62.300 0.113 0.000 0.827 168 V CB 1.295 33.161 31.823 0.072 0.000 1.018 168 V HN 0.695 nan 8.190 nan 0.000 0.432 169 R N 4.868 125.428 120.500 0.099 0.000 2.537 169 R HA 0.131 4.471 4.340 0.000 0.000 0.280 169 R C 0.666 177.034 176.300 0.113 0.000 1.058 169 R CA 0.087 56.210 56.100 0.037 0.000 1.057 169 R CB 0.452 30.729 30.300 -0.037 0.000 0.973 169 R HN 0.887 nan 8.270 nan 0.000 0.438 170 W N 4.639 125.925 121.300 -0.023 0.000 2.534 170 W HA 0.237 4.897 4.660 0.000 0.000 0.339 170 W C -0.691 175.868 176.519 0.067 0.000 0.961 170 W CA -0.247 57.099 57.345 0.003 0.000 1.545 170 W CB 0.045 29.498 29.460 -0.013 0.000 1.104 170 W HN 0.498 nan 8.180 nan 0.000 0.538 171 H N 1.098 119.803 119.070 -0.609 0.000 3.037 171 H HA 0.114 4.670 4.556 0.000 0.000 0.336 171 H C 0.006 175.066 175.328 -0.447 0.000 1.323 171 H CA -0.133 55.560 56.048 -0.591 0.000 1.159 171 H CB 1.845 30.933 29.762 -1.123 0.000 1.882 171 H HN -0.336 nan 8.280 nan 0.000 0.535 172 D N 1.827 121.829 120.400 -0.663 0.000 2.133 172 D HA -0.119 4.521 4.640 0.000 0.000 0.195 172 D C 1.707 177.889 176.300 -0.196 0.000 0.997 172 D CA 2.281 56.072 54.000 -0.348 0.000 0.840 172 D CB 0.199 40.790 40.800 -0.348 0.000 0.947 172 D HN 0.328 nan 8.370 nan 0.000 0.452 173 V N -3.095 116.813 119.914 -0.010 0.000 3.006 173 V HA 0.460 4.580 4.120 0.000 0.000 0.357 173 V C 0.079 176.019 176.094 -0.257 0.000 1.377 173 V CA -0.434 61.735 62.300 -0.219 0.000 1.198 173 V CB 0.304 31.822 31.823 -0.508 0.000 1.216 173 V HN -0.006 nan 8.190 nan 0.000 0.520 174 S N -0.159 115.256 115.700 -0.475 0.000 2.535 174 S HA 0.695 5.165 4.470 0.000 0.000 0.272 174 S C -0.800 173.321 174.600 -0.799 0.000 1.149 174 S CA 0.250 57.964 58.200 -0.809 0.000 0.888 174 S CB 2.245 64.757 63.200 -1.147 0.000 1.110 174 S HN 0.721 nan 8.310 nan 0.000 0.463 175 T N 2.225 116.497 114.554 -0.470 0.000 2.916 175 T HA 0.468 4.819 4.350 0.000 0.000 0.305 175 T C -1.828 172.891 174.700 0.031 0.000 1.119 175 T CA -0.633 61.391 62.100 -0.128 0.000 1.008 175 T CB 1.244 70.087 68.868 -0.042 0.000 1.129 175 T HN 0.593 nan 8.240 nan 0.000 0.480 176 D N 2.472 122.972 120.400 0.166 0.000 2.350 176 D HA 0.323 4.963 4.640 0.000 0.000 0.249 176 D C -0.203 175.981 176.300 -0.193 0.000 1.119 176 D CA 0.017 54.012 54.000 -0.008 0.000 0.886 176 D CB 1.669 42.459 40.800 -0.016 0.000 1.195 176 D HN 0.288 nan 8.370 nan 0.000 0.437 177 V N 4.356 124.064 119.914 -0.344 0.000 2.294 177 V HA 0.275 4.395 4.120 0.000 0.000 0.272 177 V C 0.371 176.121 176.094 -0.574 0.000 1.027 177 V CA -0.517 61.385 62.300 -0.664 0.000 0.823 177 V CB 0.502 31.901 31.823 -0.707 0.000 1.030 177 V HN 0.271 nan 8.190 nan 0.000 0.457 178 L N 6.911 127.844 121.223 -0.482 0.000 2.313 178 L HA 0.666 5.007 4.340 0.000 0.000 0.268 178 L C -2.285 174.453 176.870 -0.220 0.000 1.010 178 L CA -2.135 52.530 54.840 -0.291 0.000 0.814 178 L CB 2.324 44.302 42.059 -0.135 0.000 1.304 178 L HN 0.336 nan 8.230 nan 0.000 0.441 179 P HA 0.103 nan 4.420 nan 0.000 0.278 179 P C -0.164 177.193 177.300 0.094 0.000 1.238 179 P CA -0.316 62.826 63.100 0.071 0.000 0.794 179 P CB 1.600 33.337 31.700 0.061 0.000 0.955 180 A N 3.609 126.517 122.820 0.146 0.000 1.898 180 A HA 0.100 4.420 4.320 0.000 0.000 0.216 180 A C 1.430 179.060 177.584 0.076 0.000 1.181 180 A CA 1.608 53.709 52.037 0.106 0.000 0.620 180 A CB -1.322 17.744 19.000 0.110 0.000 0.819 180 A HN 0.655 nan 8.150 nan 0.000 0.442 181 G N -2.293 106.555 108.800 0.081 0.000 2.588 181 G HA2 0.561 4.521 3.960 0.000 0.000 0.281 181 G HA3 0.561 4.521 3.960 0.000 0.000 0.281 181 G C 0.510 175.452 174.900 0.070 0.000 1.236 181 G CA 0.102 45.242 45.100 0.066 0.000 0.969 181 G HN 1.689 nan 8.290 nan 0.000 0.504 182 G N -1.705 107.129 108.800 0.057 0.000 2.712 182 G HA2 0.460 4.420 3.960 0.000 0.000 0.686 182 G HA3 0.460 4.420 3.960 0.000 0.000 0.686 182 G C -0.136 174.776 174.900 0.019 0.000 1.321 182 G CA 0.425 45.561 45.100 0.060 0.000 0.813 182 G HN 2.490 nan 8.290 nan 0.000 0.599 183 S N -0.590 115.104 115.700 -0.009 0.000 2.611 183 S HA 0.626 5.096 4.470 0.000 0.000 0.270 183 S C 0.607 175.156 174.600 -0.086 0.000 1.131 183 S CA 0.077 58.248 58.200 -0.048 0.000 0.826 183 S CB 1.502 64.650 63.200 -0.087 0.000 1.095 183 S HN 0.937 nan 8.310 nan 0.000 0.461 184 K N 0.519 120.862 120.400 -0.095 0.000 2.097 184 K HA 0.034 4.354 4.320 0.000 0.000 0.205 184 K C 2.315 178.757 176.600 -0.264 0.000 1.050 184 K CA 1.358 57.565 56.287 -0.135 0.000 0.938 184 K CB -0.542 31.897 32.500 -0.103 0.000 0.718 184 K HN 0.683 nan 8.250 nan 0.000 0.442 185 A N 1.414 124.044 122.820 -0.316 0.000 1.933 185 A HA -0.214 4.106 4.320 0.000 0.000 0.218 185 A C 2.041 179.170 177.584 -0.758 0.000 1.175 185 A CA 1.752 53.415 52.037 -0.624 0.000 0.628 185 A CB -0.335 18.279 19.000 -0.644 0.000 0.814 185 A HN 0.224 nan 8.150 nan 0.000 0.444 186 E N 0.058 119.974 120.200 -0.472 0.000 2.208 186 E HA -0.005 4.345 4.350 0.000 0.000 0.193 186 E C 1.908 178.309 176.600 -0.332 0.000 0.988 186 E CA 1.283 57.451 56.400 -0.388 0.000 0.828 186 E CB -0.664 28.885 29.700 -0.253 0.000 0.763 186 E HN 0.415 nan 8.360 nan 0.000 0.478 187 G N 0.456 109.096 108.800 -0.267 0.000 2.394 187 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 187 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 187 G C 1.690 176.443 174.900 -0.246 0.000 1.165 187 G CA 0.655 45.641 45.100 -0.190 0.000 0.784 187 G HN 0.298 nan 8.290 nan 0.000 0.535 188 I N 0.083 120.422 120.570 -0.385 0.000 2.226 188 I HA -0.033 4.137 4.170 0.000 0.000 0.245 188 I C 2.046 178.044 176.117 -0.198 0.000 1.100 188 I CA 0.323 61.339 61.300 -0.472 0.000 1.374 188 I CB -0.179 37.439 38.000 -0.636 0.000 1.057 188 I HN 0.060 nan 8.210 nan 0.000 0.413 193 E N 2.744 122.882 120.200 -0.103 0.000 2.047 193 E HA -0.260 4.090 4.350 0.000 0.000 0.191 193 E C 1.963 178.470 176.600 -0.156 0.000 0.987 193 E CA 2.074 58.411 56.400 -0.105 0.000 0.799 193 E CB 0.145 29.787 29.700 -0.096 0.000 0.752 193 E HN 0.407 nan 8.360 nan 0.000 0.449 194 K N 0.157 120.413 120.400 -0.240 0.000 2.209 194 K HA -0.126 4.194 4.320 0.000 0.000 0.204 194 K C 1.720 178.102 176.600 -0.364 0.000 1.048 194 K CA 0.779 56.868 56.287 -0.330 0.000 0.940 194 K CB -0.126 32.057 32.500 -0.529 0.000 0.729 194 K HN 0.161 nan 8.250 nan 0.000 0.451 195 L N -0.465 120.541 121.223 -0.361 0.000 2.529 195 L HA 0.314 4.654 4.340 0.000 0.000 0.223 195 L C 1.010 177.795 176.870 -0.142 0.000 1.113 195 L CA 1.301 55.971 54.840 -0.283 0.000 0.861 195 L CB -0.006 41.841 42.059 -0.352 0.000 1.012 195 L HN 0.491 nan 8.230 nan 0.000 0.461 196 G N 0.066 108.795 108.800 -0.118 0.000 2.153 196 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 196 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 196 G C 0.508 175.378 174.900 -0.051 0.000 0.994 196 G CA 0.535 45.594 45.100 -0.069 0.000 0.698 196 G HN 0.335 nan 8.290 nan 0.000 0.521 197 I N 0.347 120.883 120.570 -0.058 0.000 2.577 197 I HA 0.317 4.487 4.170 0.000 0.000 0.300 197 I C 0.118 176.224 176.117 -0.018 0.000 0.990 197 I CA -0.628 60.654 61.300 -0.029 0.000 1.283 197 I CB 1.197 39.184 38.000 -0.021 0.000 1.411 197 I HN 0.049 nan 8.210 nan 0.000 0.515 198 D N 4.500 124.890 120.400 -0.017 0.000 2.168 198 D HA 0.077 4.717 4.640 0.000 0.000 0.246 198 D C 0.800 177.069 176.300 -0.053 0.000 1.050 198 D CA -0.409 53.571 54.000 -0.033 0.000 0.857 198 D CB 1.740 42.516 40.800 -0.040 0.000 1.169 198 D HN 0.512 nan 8.370 nan 0.000 0.453 199 K N 3.641 123.990 120.400 -0.087 0.000 2.117 199 K HA -0.272 4.048 4.320 0.000 0.000 0.215 199 K C 1.710 178.187 176.600 -0.204 0.000 1.053 199 K CA 2.238 58.414 56.287 -0.184 0.000 0.935 199 K CB -0.028 32.285 32.500 -0.310 0.000 0.719 199 K HN 0.465 nan 8.250 nan 0.000 0.460 200 K N -0.712 119.584 120.400 -0.173 0.000 2.280 200 K HA -0.122 4.198 4.320 0.000 0.000 0.202 200 K C 0.531 177.017 176.600 -0.190 0.000 1.047 200 K CA 1.731 57.908 56.287 -0.184 0.000 0.942 200 K CB 0.090 32.510 32.500 -0.132 0.000 0.739 200 K HN 0.124 nan 8.250 nan 0.000 0.457 201 D N 1.314 121.648 120.400 -0.111 0.000 2.358 201 D HA 0.103 4.744 4.640 0.000 0.000 0.224 201 D C -0.627 175.688 176.300 0.024 0.000 1.123 201 D CA 0.033 54.017 54.000 -0.027 0.000 0.833 201 D CB 0.608 41.429 40.800 0.035 0.000 0.946 201 D HN -0.030 nan 8.370 nan 0.000 0.505 202 V N 1.003 120.854 119.914 -0.105 0.000 2.513 202 V HA 0.360 4.480 4.120 0.000 0.000 0.299 202 V C -0.499 175.500 176.094 -0.157 0.000 1.035 202 V CA -0.764 61.559 62.300 0.039 0.000 0.889 202 V CB 1.260 33.163 31.823 0.133 0.000 0.988 202 V HN -0.013 nan 8.190 nan 0.000 0.440 203 Y N 1.836 122.170 120.300 0.057 0.000 2.562 203 Y HA 0.843 5.393 4.550 0.000 0.000 0.343 203 Y C 0.256 176.191 175.900 0.057 0.000 1.025 203 Y CA -0.842 57.258 58.100 0.000 0.000 1.082 203 Y CB 2.319 40.765 38.460 -0.023 0.000 1.264 203 Y HN 0.742 nan 8.280 nan 0.000 0.478 204 A N 1.915 124.800 122.820 0.108 0.000 2.517 204 A HA 0.774 5.094 4.320 0.000 0.000 0.297 204 A C -2.058 175.524 177.584 -0.003 0.000 1.050 204 A CA -0.617 51.497 52.037 0.128 0.000 0.694 204 A CB 0.731 19.813 19.000 0.136 0.000 1.277 204 A HN 0.609 nan 8.150 nan 0.000 0.400 205 F N 1.133 121.109 119.950 0.044 0.000 2.482 205 F HA 0.705 5.232 4.527 0.000 0.000 0.331 205 F C 0.897 176.791 175.800 0.158 0.000 1.115 205 F CA 0.133 58.221 58.000 0.148 0.000 0.955 205 F CB 2.822 41.992 39.000 0.284 0.000 1.136 205 F HN 0.868 nan 8.300 nan 0.000 0.452 206 G N 1.517 110.475 108.800 0.263 0.000 2.695 206 G HA2 0.403 4.363 3.960 0.000 0.000 0.290 206 G HA3 0.403 4.363 3.960 0.000 0.000 0.290 206 G C -1.201 173.794 174.900 0.158 0.000 1.410 206 G CA -0.433 44.776 45.100 0.182 0.000 0.844 206 G HN 0.546 nan 8.290 nan 0.000 0.478 207 D N -1.864 118.607 120.400 0.117 0.000 2.348 207 D HA 0.231 4.871 4.640 0.000 0.000 0.283 207 D C 1.091 177.442 176.300 0.084 0.000 1.096 207 D CA 0.871 54.934 54.000 0.105 0.000 0.863 207 D CB 0.672 41.532 40.800 0.100 0.000 1.465 207 D HN 0.721 nan 8.370 nan 0.000 0.515 208 G N 0.282 109.119 108.800 0.061 0.000 2.537 208 G HA2 0.382 4.342 3.960 0.000 0.000 0.323 208 G HA3 0.382 4.342 3.960 0.000 0.000 0.323 208 G C 0.487 175.398 174.900 0.019 0.000 1.207 208 G CA -0.496 44.629 45.100 0.041 0.000 0.976 208 G HN 0.042 nan 8.290 nan 0.000 0.487 209 L N 0.640 121.849 121.223 -0.023 0.000 2.089 209 L HA -0.151 4.189 4.340 0.000 0.000 0.213 209 L C 2.478 179.332 176.870 -0.028 0.000 1.079 209 L CA 1.578 56.380 54.840 -0.062 0.000 0.758 209 L CB -1.033 40.945 42.059 -0.135 0.000 0.891 209 L HN 0.705 nan 8.230 nan 0.000 0.433 210 N N -0.463 118.226 118.700 -0.018 0.000 2.453 210 N HA -0.155 4.585 4.740 0.000 0.000 0.183 210 N C 1.148 176.655 175.510 -0.005 0.000 1.041 210 N CA 0.856 53.898 53.050 -0.013 0.000 0.900 210 N CB -0.008 38.468 38.487 -0.017 0.000 0.961 210 N HN 0.317 nan 8.380 nan 0.000 0.443 211 D N -0.500 119.905 120.400 0.008 0.000 2.350 211 D HA 0.083 4.723 4.640 0.000 0.000 0.213 211 D C 1.755 178.069 176.300 0.022 0.000 1.031 211 D CA -0.006 54.006 54.000 0.020 0.000 0.861 211 D CB 0.287 41.113 40.800 0.043 0.000 0.926 211 D HN 0.395 nan 8.370 nan 0.000 0.520 212 I N 1.727 122.308 120.570 0.018 0.000 2.118 212 I HA -0.272 3.898 4.170 0.000 0.000 0.241 212 I C 1.452 177.583 176.117 0.023 0.000 1.070 212 I CA 0.976 62.289 61.300 0.022 0.000 1.327 212 I CB -0.414 37.596 38.000 0.017 0.000 1.034 212 I HN 0.099 nan 8.210 nan 0.000 0.405 216 S N -0.735 114.989 115.700 0.040 0.000 2.395 216 S HA -0.082 4.388 4.470 0.000 0.000 0.225 216 S C 1.900 176.527 174.600 0.046 0.000 1.027 216 S CA 1.544 59.764 58.200 0.035 0.000 0.965 216 S CB -0.135 63.093 63.200 0.046 0.000 0.812 216 S HN 0.334 nan 8.310 nan 0.000 0.482 217 F N 3.506 123.420 119.950 -0.059 0.000 2.187 217 F HA 0.177 4.704 4.527 0.000 0.000 0.295 217 F C 0.831 176.583 175.800 -0.079 0.000 1.091 217 F CA 0.799 58.758 58.000 -0.069 0.000 1.308 217 F CB -0.311 38.642 39.000 -0.078 0.000 1.030 217 F HN 0.105 nan 8.300 nan 0.000 0.487 218 V N -0.039 119.823 119.914 -0.086 0.000 3.237 218 V HA 0.318 4.438 4.120 0.000 0.000 0.305 218 V C 1.596 177.521 176.094 -0.282 0.000 1.096 218 V CA 0.009 62.188 62.300 -0.201 0.000 1.130 218 V CB 0.255 32.062 31.823 -0.026 0.000 1.048 218 V HN 0.294 nan 8.190 nan 0.000 0.484 219 G N 1.337 109.946 108.800 -0.318 0.000 2.443 219 G HA2 0.081 4.041 3.960 0.000 0.000 0.219 219 G HA3 0.081 4.041 3.960 0.000 0.000 0.219 219 G C 0.641 175.349 174.900 -0.320 0.000 1.131 219 G CA 0.999 45.908 45.100 -0.319 0.000 0.775 219 G HN 0.913 nan 8.290 nan 0.000 0.547 220 T N 0.248 114.572 114.554 -0.383 0.000 3.089 220 T HA 0.530 4.880 4.350 0.000 0.000 0.340 220 T C 0.011 174.589 174.700 -0.204 0.000 1.008 220 T CA -0.326 61.578 62.100 -0.328 0.000 1.096 220 T CB 1.480 70.018 68.868 -0.549 0.000 1.024 220 T HN 0.272 nan 8.240 nan 0.000 0.477 221 G N 1.621 110.344 108.800 -0.129 0.000 2.338 221 G HA2 0.575 4.535 3.960 0.000 0.000 0.298 221 G HA3 0.575 4.535 3.960 0.000 0.000 0.298 221 G C -0.565 174.265 174.900 -0.116 0.000 1.140 221 G CA -0.446 44.593 45.100 -0.102 0.000 0.860 221 G HN 0.620 nan 8.290 nan 0.000 0.470 222 V N 1.788 121.554 119.914 -0.246 0.000 2.448 222 V HA 0.713 4.833 4.120 0.000 0.000 0.295 222 V C 0.598 176.636 176.094 -0.094 0.000 1.025 222 V CA -0.655 61.490 62.300 -0.258 0.000 0.859 222 V CB 0.938 32.221 31.823 -0.900 0.000 0.988 222 V HN 1.067 nan 8.190 nan 0.000 0.431 226 N N 1.905 120.624 118.700 0.033 0.000 2.279 226 N HA 0.462 5.202 4.740 0.000 0.000 0.226 226 N C 0.838 176.371 175.510 0.038 0.000 1.126 226 N CA 0.528 53.592 53.050 0.024 0.000 0.846 226 N CB 1.269 39.771 38.487 0.024 0.000 1.050 226 N HN 0.589 nan 8.380 nan 0.000 0.502 227 A N 0.542 123.394 122.820 0.053 0.000 2.475 227 A HA -0.033 4.287 4.320 0.000 0.000 0.239 227 A C 0.617 178.248 177.584 0.079 0.000 1.087 227 A CA -0.155 51.930 52.037 0.080 0.000 0.779 227 A CB 0.048 19.100 19.000 0.087 0.000 1.036 227 A HN 0.416 nan 8.150 nan 0.000 0.506 228 H N 0.352 119.435 119.070 0.023 0.000 2.948 228 H HA -0.014 4.542 4.556 0.000 0.000 0.351 228 H C 0.858 176.193 175.328 0.011 0.000 1.079 228 H CA 0.395 56.453 56.048 0.017 0.000 1.407 228 H CB 0.688 30.461 29.762 0.019 0.000 1.373 228 H HN 0.757 nan 8.280 nan 0.000 0.605 229 E N 3.309 123.221 120.200 -0.481 0.000 2.130 229 E HA -0.171 4.179 4.350 0.000 0.000 0.196 229 E C 1.567 178.164 176.600 -0.005 0.000 0.998 229 E CA 1.014 57.279 56.400 -0.225 0.000 0.806 229 E CB 0.170 29.703 29.700 -0.279 0.000 0.738 229 E HN 0.637 nan 8.360 nan 0.000 0.459 230 E N 0.159 120.512 120.200 0.255 0.000 2.418 230 E HA -0.046 4.304 4.350 0.000 0.000 0.197 230 E C 2.095 178.795 176.600 0.165 0.000 1.026 230 E CA 0.142 56.691 56.400 0.248 0.000 0.862 230 E CB 0.058 29.930 29.700 0.287 0.000 0.799 230 E HN 0.117 nan 8.360 nan 0.000 0.518 231 V N 0.834 120.857 119.914 0.181 0.000 2.446 231 V HA -0.133 3.987 4.120 0.000 0.000 0.244 231 V C 2.067 178.198 176.094 0.062 0.000 1.039 231 V CA 1.208 63.570 62.300 0.104 0.000 1.045 231 V CB -0.208 31.683 31.823 0.114 0.000 0.681 231 V HN 0.169 nan 8.190 nan 0.000 0.459 232 K N 0.180 120.608 120.400 0.047 0.000 2.097 232 K HA -0.155 4.165 4.320 0.000 0.000 0.205 232 K C 2.347 178.950 176.600 0.005 0.000 1.050 232 K CA 1.189 57.483 56.287 0.011 0.000 0.938 232 K CB -0.225 32.266 32.500 -0.014 0.000 0.718 232 K HN 0.254 nan 8.250 nan 0.000 0.442 233 R N 1.377 121.887 120.500 0.016 0.000 2.091 233 R HA -0.137 4.203 4.340 0.000 0.000 0.238 233 R C 2.067 178.373 176.300 0.011 0.000 1.136 233 R CA 1.882 57.989 56.100 0.011 0.000 0.959 233 R CB -0.169 30.143 30.300 0.021 0.000 0.856 233 R HN 0.226 nan 8.270 nan 0.000 0.437 234 V N -1.929 117.996 119.914 0.019 0.000 3.623 234 V HA 0.353 4.473 4.120 0.000 0.000 0.271 234 V C 0.685 176.782 176.094 0.005 0.000 1.248 234 V CA 0.381 62.688 62.300 0.012 0.000 1.156 234 V CB -0.302 31.533 31.823 0.019 0.000 0.870 234 V HN 0.256 nan 8.190 nan 0.000 0.453 235 A N 0.542 123.366 122.820 0.006 0.000 2.340 235 A HA 0.400 4.720 4.320 0.000 0.000 0.268 235 A C 0.822 178.412 177.584 0.010 0.000 1.100 235 A CA 0.045 52.084 52.037 0.004 0.000 0.803 235 A CB 0.259 19.264 19.000 0.008 0.000 1.043 235 A HN 0.419 nan 8.150 nan 0.000 0.488 236 D N -0.309 120.103 120.400 0.019 0.000 2.349 236 D HA 0.156 4.796 4.640 0.000 0.000 0.215 236 D C -0.754 175.642 176.300 0.159 0.000 1.016 236 D CA 1.333 55.360 54.000 0.045 0.000 0.870 236 D CB 0.133 40.934 40.800 0.001 0.000 0.917 236 D HN 0.410 nan 8.370 nan 0.000 0.524 237 F N 0.250 120.173 119.950 -0.045 0.000 2.690 237 F HA 0.224 4.751 4.527 0.000 0.000 0.311 237 F C -1.911 173.886 175.800 -0.005 0.000 1.111 237 F CA -0.857 57.132 58.000 -0.017 0.000 1.003 237 F CB 1.246 40.235 39.000 -0.018 0.000 1.283 237 F HN -0.429 nan 8.300 nan 0.000 0.442 238 V N 5.027 124.562 119.914 -0.631 0.000 2.357 238 V HA 0.485 4.605 4.120 0.000 0.000 0.284 238 V C 0.076 175.881 176.094 -0.482 0.000 1.018 238 V CA -0.294 61.792 62.300 -0.357 0.000 0.841 238 V CB 1.368 33.039 31.823 -0.254 0.000 0.991 238 V HN 0.919 nan 8.190 nan 0.000 0.437 239 T N 4.462 119.041 114.554 0.042 0.000 2.880 239 T HA 0.464 4.814 4.350 0.000 0.000 0.279 239 T C 0.299 175.080 174.700 0.135 0.000 0.990 239 T CA -0.586 61.709 62.100 0.324 0.000 0.938 239 T CB 0.914 70.189 68.868 0.678 0.000 1.206 239 T HN 0.636 nan 8.240 nan 0.000 0.573 240 K N 1.331 121.793 120.400 0.103 0.000 2.132 240 K HA 0.322 4.642 4.320 0.000 0.000 0.240 240 K C -2.375 174.269 176.600 0.073 0.000 1.036 240 K CA -1.368 54.911 56.287 -0.014 0.000 0.888 240 K CB -0.046 32.374 32.500 -0.134 0.000 1.071 240 K HN 0.397 nan 8.250 nan 0.000 0.502 241 P HA -0.072 nan 4.420 nan 0.000 0.272 241 P C 0.703 178.051 177.300 0.080 0.000 1.230 241 P CA -0.168 62.969 63.100 0.061 0.000 0.788 241 P CB 0.621 32.340 31.700 0.032 0.000 0.949 242 V N 1.400 121.365 119.914 0.084 0.000 2.568 242 V HA -0.257 3.863 4.120 0.000 0.000 0.253 242 V C 1.603 177.727 176.094 0.050 0.000 1.072 242 V CA 2.472 64.817 62.300 0.075 0.000 1.084 242 V CB -1.065 30.795 31.823 0.062 0.000 0.676 242 V HN 0.554 nan 8.190 nan 0.000 0.469 243 D N -0.144 120.281 120.400 0.040 0.000 2.264 243 D HA -0.104 4.537 4.640 0.000 0.000 0.208 243 D C 1.464 177.777 176.300 0.021 0.000 0.966 243 D CA 1.104 55.119 54.000 0.025 0.000 0.864 243 D CB -0.009 40.803 40.800 0.020 0.000 0.933 243 D HN 0.507 nan 8.370 nan 0.000 0.499 244 K N 0.430 120.848 120.400 0.030 0.000 3.167 244 K HA 0.167 4.487 4.320 0.000 0.000 0.208 244 K C -0.612 176.025 176.600 0.062 0.000 1.159 244 K CA -0.113 56.188 56.287 0.025 0.000 1.018 244 K CB 0.690 33.188 32.500 -0.003 0.000 0.927 244 K HN 0.052 nan 8.250 nan 0.000 0.476 245 E N -0.733 119.518 120.200 0.085 0.000 2.637 245 E HA -0.221 4.129 4.350 0.000 0.000 0.265 245 E C 1.060 177.815 176.600 0.258 0.000 1.073 245 E CA 0.266 56.762 56.400 0.160 0.000 0.778 245 E CB -1.528 28.278 29.700 0.176 0.000 1.362 245 E HN 0.753 nan 8.360 nan 0.000 0.413 246 G N 0.942 109.862 108.800 0.200 0.000 2.469 246 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 246 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 246 G C 1.355 176.457 174.900 0.338 0.000 1.150 246 G CA 1.089 46.352 45.100 0.272 0.000 0.763 246 G HN 0.272 nan 8.290 nan 0.000 0.561 247 I N -0.298 120.390 120.570 0.195 0.000 2.252 247 I HA -0.092 4.078 4.170 0.000 0.000 0.245 247 I C 2.449 178.625 176.117 0.099 0.000 1.102 247 I CA 0.725 62.036 61.300 0.019 0.000 1.385 247 I CB -1.055 36.844 38.000 -0.168 0.000 1.064 247 I HN 0.467 nan 8.210 nan 0.000 0.414 248 W N 1.494 122.814 121.300 0.034 0.000 2.353 248 W HA -0.318 4.342 4.660 0.000 0.000 0.319 248 W C 2.791 179.380 176.519 0.116 0.000 1.207 248 W CA 1.643 59.016 57.345 0.046 0.000 1.291 248 W CB -1.062 28.423 29.460 0.041 0.000 1.159 248 W HN 0.173 nan 8.180 nan 0.000 0.478 249 Y N 1.629 122.067 120.300 0.230 0.000 2.128 249 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 249 Y C 2.625 178.568 175.900 0.072 0.000 1.154 249 Y CA 3.152 61.344 58.100 0.153 0.000 1.149 249 Y CB -0.940 37.675 38.460 0.259 0.000 0.976 249 Y HN -0.051 nan 8.280 nan 0.000 0.505 250 G N 0.449 109.463 108.800 0.356 0.000 2.459 250 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 250 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 250 G C 1.663 176.566 174.900 0.005 0.000 1.183 250 G CA 1.279 46.566 45.100 0.311 0.000 0.776 250 G HN 0.465 nan 8.290 nan 0.000 0.552 251 L N -0.047 121.176 121.223 -0.001 0.000 2.191 251 L HA -0.035 4.305 4.340 0.000 0.000 0.212 251 L C 2.815 179.476 176.870 -0.347 0.000 1.103 251 L CA 1.191 55.939 54.840 -0.154 0.000 0.769 251 L CB -0.275 41.660 42.059 -0.207 0.000 0.908 251 L HN 0.230 nan 8.230 nan 0.000 0.438 252 K N -0.389 119.725 120.400 -0.477 0.000 1.991 252 K HA -0.165 4.155 4.320 0.000 0.000 0.207 252 K C 2.248 178.608 176.600 -0.400 0.000 1.045 252 K CA 1.028 57.013 56.287 -0.502 0.000 0.937 252 K CB 0.079 32.229 32.500 -0.583 0.000 0.720 252 K HN 0.172 nan 8.250 nan 0.000 0.438 253 Q N 0.585 120.098 119.800 -0.478 0.000 2.181 253 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 253 Q C 1.981 177.750 176.000 -0.385 0.000 0.980 253 Q CA 1.214 56.754 55.803 -0.439 0.000 0.862 253 Q CB -0.145 28.267 28.738 -0.543 0.000 0.905 253 Q HN 0.406 nan 8.270 nan 0.000 0.429 254 L N 0.493 121.475 121.223 -0.402 0.000 2.599 254 L HA -0.029 4.311 4.340 0.000 0.000 0.230 254 L C 0.372 177.116 176.870 -0.211 0.000 1.141 254 L CA 0.199 54.865 54.840 -0.291 0.000 0.877 254 L CB -0.196 41.717 42.059 -0.244 0.000 1.009 254 L HN 0.287 nan 8.230 nan 0.000 0.447 255 Q N -1.059 118.602 119.800 -0.232 0.000 2.494 255 Q HA -0.247 4.093 4.340 0.000 0.000 0.272 255 Q C 1.089 176.971 176.000 -0.198 0.000 1.145 255 Q CA 0.436 56.125 55.803 -0.191 0.000 0.943 255 Q CB -1.917 26.744 28.738 -0.129 0.000 1.338 255 Q HN 0.546 nan 8.270 nan 0.000 0.492 256 L N -0.272 120.797 121.223 -0.258 0.000 2.270 256 L HA 0.180 4.520 4.340 0.000 0.000 0.210 256 L C 1.431 178.166 176.870 -0.225 0.000 1.104 256 L CA 1.004 55.683 54.840 -0.270 0.000 0.804 256 L CB 0.152 41.991 42.059 -0.367 0.000 0.937 256 L HN 0.391 nan 8.230 nan 0.000 0.450 257 I N 0.000 120.409 120.570 -0.269 0.000 2.984 257 I HA 0.000 4.170 4.170 0.000 0.000 0.288 257 I CA 0.000 61.139 61.300 -0.269 0.000 1.566 257 I CB 0.000 37.774 38.000 -0.376 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494