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 3o93_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKALISIDYT EDFVADSGKL TAGAPAQAIS DAISKVTRLA FERGDYIFFT DATA SEQUENCE IDAHEENDCF HPESKLFPPH NLIGTSGRNL YGDLGIFYQE HGSDSRVFWM DATA SEQUENCE DKRHYSAFSG TDLDIRLRER RVSTVILTGV LTDIXVLHTA IDAYNLGYDI DATA SEQUENCE EIVKPAVASI WPENHQFALG HFKNTLGAKL VDENLNELF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.771 174.700 0.119 0.000 1.109 2 T CA 0.000 62.125 62.100 0.041 0.000 1.349 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 3 K N 1.043 121.494 120.400 0.084 0.000 2.267 3 K HA 0.913 5.234 4.320 0.002 0.000 0.236 3 K C -0.430 176.289 176.600 0.199 0.000 1.030 3 K CA -1.140 55.221 56.287 0.124 0.000 0.930 3 K CB 1.424 33.962 32.500 0.062 0.000 1.182 3 K HN 0.659 nan 8.250 nan 0.000 0.474 4 A N 1.363 124.293 122.820 0.183 0.000 2.343 4 A HA 0.460 4.781 4.320 0.002 0.000 0.308 4 A C -1.295 176.359 177.584 0.115 0.000 1.092 4 A CA -0.688 51.499 52.037 0.250 0.000 0.751 4 A CB 0.609 19.764 19.000 0.258 0.000 1.203 4 A HN 0.667 nan 8.150 nan 0.000 0.452 5 L N 4.124 125.417 121.223 0.117 0.000 2.276 5 L HA 0.533 4.874 4.340 0.002 0.000 0.286 5 L C -0.988 175.878 176.870 -0.007 0.000 1.061 5 L CA -0.671 54.173 54.840 0.008 0.000 0.807 5 L CB 0.552 42.584 42.059 -0.045 0.000 1.177 5 L HN 0.535 nan 8.230 nan 0.000 0.429 6 I N 4.078 124.601 120.570 -0.079 0.000 2.321 6 I HA 0.230 4.401 4.170 0.002 0.000 0.291 6 I C 0.182 176.201 176.117 -0.163 0.000 0.998 6 I CA -0.156 61.072 61.300 -0.119 0.000 1.227 6 I CB 1.124 39.023 38.000 -0.169 0.000 1.368 6 I HN 0.524 nan 8.210 nan 0.000 0.466 7 S N 7.755 123.319 115.700 -0.227 0.000 2.461 7 S HA 0.596 5.067 4.470 0.002 0.000 0.322 7 S C -0.393 174.162 174.600 -0.076 0.000 1.063 7 S CA -0.526 57.559 58.200 -0.192 0.000 1.120 7 S CB -0.105 62.865 63.200 -0.384 0.000 0.968 7 S HN 0.406 nan 8.310 nan 0.000 0.467 8 I N 4.314 124.850 120.570 -0.057 0.000 2.307 8 I HA 0.293 4.464 4.170 0.002 0.000 0.289 8 I C -0.042 176.031 176.117 -0.074 0.000 1.021 8 I CA -0.448 60.807 61.300 -0.074 0.000 1.224 8 I CB 0.997 38.948 38.000 -0.083 0.000 1.376 8 I HN 0.551 nan 8.210 nan 0.000 0.470 9 D N 3.761 124.097 120.400 -0.108 0.000 2.811 9 D HA -0.292 4.349 4.640 0.002 0.000 0.231 9 D C -0.093 176.185 176.300 -0.037 0.000 1.157 9 D CA 1.069 54.959 54.000 -0.183 0.000 0.716 9 D CB -1.170 39.232 40.800 -0.664 0.000 1.077 9 D HN 0.510 nan 8.370 nan 0.000 0.428 10 Y N 1.122 121.417 120.300 -0.008 0.000 2.851 10 Y HA 0.222 4.773 4.550 0.002 0.000 0.369 10 Y C 0.961 176.959 175.900 0.165 0.000 1.226 10 Y CA 0.265 58.408 58.100 0.071 0.000 1.949 10 Y CB -0.297 38.219 38.460 0.094 0.000 2.059 10 Y HN 0.029 nan 8.280 nan 0.000 0.420 11 T N -2.798 111.795 114.554 0.066 0.000 2.940 11 T HA 0.223 4.574 4.350 0.002 0.000 0.288 11 T C 1.130 175.869 174.700 0.065 0.000 1.045 11 T CA -0.596 61.584 62.100 0.133 0.000 1.018 11 T CB 1.625 70.629 68.868 0.227 0.000 1.151 11 T HN 0.481 nan 8.240 nan 0.000 0.529 12 E N 0.279 120.547 120.200 0.113 0.000 2.086 12 E HA -0.291 4.060 4.350 0.002 0.000 0.200 12 E C 1.146 177.734 176.600 -0.020 0.000 1.012 12 E CA 2.043 58.500 56.400 0.095 0.000 0.812 12 E CB -0.238 29.520 29.700 0.097 0.000 0.743 12 E HN 0.670 nan 8.360 nan 0.000 0.453 13 D N -0.946 119.420 120.400 -0.057 0.000 2.218 13 D HA -0.124 4.517 4.640 0.002 0.000 0.204 13 D C 1.353 177.435 176.300 -0.364 0.000 0.976 13 D CA 0.835 54.708 54.000 -0.213 0.000 0.853 13 D CB -0.109 40.530 40.800 -0.267 0.000 0.939 13 D HN 0.271 nan 8.370 nan 0.000 0.481 14 F N -0.834 119.037 119.950 -0.133 0.000 2.714 14 F HA 0.062 4.590 4.527 0.001 0.000 0.294 14 F C 2.037 177.661 175.800 -0.294 0.000 1.120 14 F CA 0.108 57.989 58.000 -0.199 0.000 1.398 14 F CB 0.430 39.328 39.000 -0.171 0.000 1.120 14 F HN -0.175 nan 8.300 nan 0.000 0.589 15 V N -1.375 118.394 119.914 -0.243 0.000 2.996 15 V HA 0.380 4.501 4.120 0.002 0.000 0.235 15 V C 1.180 176.944 176.094 -0.549 0.000 1.205 15 V CA 0.174 62.148 62.300 -0.545 0.000 1.225 15 V CB -0.776 30.391 31.823 -1.093 0.000 0.995 15 V HN 0.024 nan 8.190 nan 0.000 0.484 16 A N 0.722 123.308 122.820 -0.390 0.000 2.483 16 A HA 0.077 4.398 4.320 0.002 0.000 0.238 16 A C 1.044 178.576 177.584 -0.087 0.000 1.070 16 A CA 0.399 52.367 52.037 -0.115 0.000 0.770 16 A CB -0.195 18.886 19.000 0.135 0.000 1.008 16 A HN 0.466 nan 8.150 nan 0.000 0.497 17 D N 0.568 120.951 120.400 -0.028 0.000 2.158 17 D HA -0.149 4.492 4.640 0.002 0.000 0.197 17 D C 1.978 178.258 176.300 -0.032 0.000 0.995 17 D CA 2.366 56.347 54.000 -0.033 0.000 0.846 17 D CB 0.061 40.858 40.800 -0.004 0.000 0.941 17 D HN 0.619 nan 8.370 nan 0.000 0.456 18 S N -0.853 114.838 115.700 -0.014 0.000 2.597 18 S HA 0.255 4.726 4.470 0.002 0.000 0.224 18 S C 1.072 175.652 174.600 -0.033 0.000 0.955 18 S CA -0.324 57.865 58.200 -0.017 0.000 0.933 18 S CB 0.180 63.379 63.200 -0.001 0.000 0.788 18 S HN 0.159 nan 8.310 nan 0.000 0.488 19 G N 1.410 110.177 108.800 -0.056 0.000 2.432 19 G HA2 0.212 4.173 3.960 0.002 0.000 0.239 19 G HA3 0.212 4.173 3.960 0.002 0.000 0.239 19 G C 0.456 175.292 174.900 -0.105 0.000 1.291 19 G CA -0.620 44.426 45.100 -0.089 0.000 0.863 19 G HN 0.419 nan 8.290 nan 0.000 0.560 20 K N 0.472 120.807 120.400 -0.110 0.000 2.211 20 K HA -0.035 4.286 4.320 0.002 0.000 0.203 20 K C 0.803 177.327 176.600 -0.127 0.000 1.050 20 K CA 0.609 56.844 56.287 -0.087 0.000 0.945 20 K CB 0.039 32.511 32.500 -0.047 0.000 0.732 20 K HN 0.262 nan 8.250 nan 0.000 0.451 21 L N 1.011 122.084 121.223 -0.251 0.000 2.861 21 L HA 0.152 4.493 4.340 0.002 0.000 0.290 21 L C -0.621 176.074 176.870 -0.292 0.000 1.346 21 L CA -0.042 54.608 54.840 -0.316 0.000 0.779 21 L CB 1.076 42.784 42.059 -0.585 0.000 1.143 21 L HN -0.202 nan 8.230 nan 0.000 0.548 22 T N -0.379 114.056 114.554 -0.199 0.000 2.884 22 T HA 0.431 4.782 4.350 0.002 0.000 0.298 22 T C 1.351 175.950 174.700 -0.167 0.000 0.998 22 T CA 0.432 62.431 62.100 -0.169 0.000 1.124 22 T CB 1.351 70.128 68.868 -0.152 0.000 0.931 22 T HN 0.486 nan 8.240 nan 0.000 0.531 23 A N 3.841 126.566 122.820 -0.158 0.000 2.208 23 A HA 0.521 4.842 4.320 0.002 0.000 0.209 23 A C 1.569 179.036 177.584 -0.196 0.000 1.161 23 A CA 0.851 52.761 52.037 -0.211 0.000 0.782 23 A CB -1.257 17.634 19.000 -0.182 0.000 0.816 23 A HN 1.720 nan 8.150 nan 0.000 0.477 24 G N -1.006 107.691 108.800 -0.172 0.000 2.528 24 G HA2 -0.024 3.937 3.960 0.002 0.000 0.262 24 G HA3 -0.024 3.937 3.960 0.002 0.000 0.262 24 G C 1.321 176.142 174.900 -0.132 0.000 1.200 24 G CA 1.004 46.017 45.100 -0.145 0.000 0.951 24 G HN 1.421 nan 8.290 nan 0.000 0.566 25 A N 0.482 123.244 122.820 -0.097 0.000 1.892 25 A HA 0.062 4.383 4.320 0.002 0.000 0.218 25 A C 0.791 178.334 177.584 -0.069 0.000 1.188 25 A CA 3.416 55.412 52.037 -0.069 0.000 0.631 25 A CB -1.578 17.393 19.000 -0.048 0.000 0.822 25 A HN 0.591 nan 8.150 nan 0.000 0.447 26 P HA -0.069 nan 4.420 nan 0.000 0.218 26 P C 1.617 178.876 177.300 -0.068 0.000 1.149 26 P CA 1.775 64.820 63.100 -0.092 0.000 0.817 26 P CB -0.111 31.510 31.700 -0.131 0.000 0.785 27 A N -0.335 122.440 122.820 -0.076 0.000 1.897 27 A HA -0.210 4.111 4.320 0.002 0.000 0.215 27 A C 2.235 179.829 177.584 0.017 0.000 1.181 27 A CA 1.384 53.408 52.037 -0.021 0.000 0.620 27 A CB -1.242 17.695 19.000 -0.105 0.000 0.821 27 A HN 0.154 nan 8.150 nan 0.000 0.443 28 Q N -0.445 119.304 119.800 -0.085 0.000 2.124 28 Q HA -0.054 4.287 4.340 0.002 0.000 0.202 28 Q C 2.253 178.305 176.000 0.086 0.000 0.977 28 Q CA 1.380 57.157 55.803 -0.043 0.000 0.850 28 Q CB -0.400 28.301 28.738 -0.062 0.000 0.901 28 Q HN 0.675 nan 8.270 nan 0.000 0.429 29 A N 1.187 124.032 122.820 0.042 0.000 2.070 29 A HA -0.124 4.197 4.320 0.002 0.000 0.220 29 A C 1.964 179.578 177.584 0.051 0.000 1.159 29 A CA 1.092 53.153 52.037 0.041 0.000 0.656 29 A CB -0.742 18.261 19.000 0.004 0.000 0.800 29 A HN 0.581 nan 8.150 nan 0.000 0.453 30 I N -4.124 116.486 120.570 0.066 0.000 3.793 30 I HA 0.142 4.313 4.170 0.002 0.000 0.315 30 I C 1.827 177.944 176.117 0.002 0.000 1.275 30 I CA 0.832 62.145 61.300 0.022 0.000 1.214 30 I CB -0.048 37.946 38.000 -0.011 0.000 1.018 30 I HN 0.097 nan 8.210 nan 0.000 0.439 31 S N 2.000 117.783 115.700 0.138 0.000 2.365 31 S HA -0.233 4.238 4.470 0.002 0.000 0.225 31 S C 1.624 176.268 174.600 0.072 0.000 1.039 31 S CA 2.397 60.713 58.200 0.194 0.000 1.033 31 S CB -0.337 63.106 63.200 0.405 0.000 0.887 31 S HN 0.595 nan 8.310 nan 0.000 0.447 32 D N 1.012 121.450 120.400 0.064 0.000 2.097 32 D HA 0.026 4.667 4.640 0.002 0.000 0.197 32 D C 2.233 178.531 176.300 -0.004 0.000 0.984 32 D CA 1.347 55.368 54.000 0.036 0.000 0.826 32 D CB -0.685 40.139 40.800 0.039 0.000 0.973 32 D HN 0.468 nan 8.370 nan 0.000 0.460 33 A N 0.771 123.579 122.820 -0.021 0.000 1.898 33 A HA -0.103 4.218 4.320 0.002 0.000 0.216 33 A C 2.322 179.855 177.584 -0.084 0.000 1.181 33 A CA 0.803 52.815 52.037 -0.041 0.000 0.620 33 A CB -0.740 18.241 19.000 -0.032 0.000 0.819 33 A HN 0.266 nan 8.150 nan 0.000 0.442 34 I N 0.475 120.959 120.570 -0.144 0.000 2.252 34 I HA -0.242 3.929 4.170 0.002 0.000 0.245 34 I C 2.730 178.743 176.117 -0.173 0.000 1.102 34 I CA 1.832 63.000 61.300 -0.220 0.000 1.385 34 I CB -0.036 37.689 38.000 -0.458 0.000 1.064 34 I HN 0.494 nan 8.210 nan 0.000 0.414 35 S N 0.324 115.954 115.700 -0.115 0.000 2.368 35 S HA -0.254 4.217 4.470 0.002 0.000 0.224 35 S C 2.067 176.616 174.600 -0.086 0.000 1.029 35 S CA 1.258 59.416 58.200 -0.070 0.000 0.988 35 S CB -0.470 62.742 63.200 0.019 0.000 0.838 35 S HN 0.441 nan 8.310 nan 0.000 0.462 36 K N 0.903 121.269 120.400 -0.055 0.000 2.026 36 K HA -0.021 4.300 4.320 0.002 0.000 0.208 36 K C 2.112 178.673 176.600 -0.066 0.000 1.048 36 K CA 1.497 57.759 56.287 -0.041 0.000 0.929 36 K CB -0.570 31.918 32.500 -0.020 0.000 0.713 36 K HN 0.242 nan 8.250 nan 0.000 0.439 37 V N 0.847 120.711 119.914 -0.084 0.000 2.515 37 V HA -0.184 3.937 4.120 0.002 0.000 0.250 37 V C 1.652 177.671 176.094 -0.125 0.000 1.058 37 V CA 2.351 64.598 62.300 -0.088 0.000 1.064 37 V CB -0.293 31.480 31.823 -0.083 0.000 0.675 37 V HN 0.539 nan 8.190 nan 0.000 0.461 38 T N -0.081 114.355 114.554 -0.196 0.000 2.770 38 T HA -0.128 4.223 4.350 0.002 0.000 0.263 38 T C 1.970 176.446 174.700 -0.374 0.000 1.039 38 T CA 1.464 63.374 62.100 -0.316 0.000 1.142 38 T CB -0.238 68.369 68.868 -0.435 0.000 0.868 38 T HN 0.460 nan 8.240 nan 0.000 0.435 39 R N 0.363 120.657 120.500 -0.344 0.000 2.105 39 R HA -0.022 4.319 4.340 0.002 0.000 0.239 39 R C 2.374 178.691 176.300 0.030 0.000 1.135 39 R CA 0.960 56.980 56.100 -0.132 0.000 0.967 39 R CB -0.547 29.752 30.300 -0.002 0.000 0.861 39 R HN 0.244 nan 8.270 nan 0.000 0.442 40 L N 0.634 121.846 121.223 -0.019 0.000 2.027 40 L HA -0.054 4.287 4.340 0.002 0.000 0.206 40 L C 2.295 179.165 176.870 -0.001 0.000 1.074 40 L CA 1.917 56.756 54.840 -0.001 0.000 0.745 40 L CB -0.618 41.430 42.059 -0.019 0.000 0.898 40 L HN 0.100 nan 8.230 nan 0.000 0.433 41 A N -0.898 121.912 122.820 -0.016 0.000 1.908 41 A HA -0.286 4.035 4.320 0.002 0.000 0.218 41 A C 2.280 179.882 177.584 0.031 0.000 1.181 41 A CA 2.008 54.040 52.037 -0.008 0.000 0.627 41 A CB -1.235 17.752 19.000 -0.022 0.000 0.818 41 A HN 0.562 nan 8.150 nan 0.000 0.445 42 F N 0.625 120.531 119.950 -0.074 0.000 2.134 42 F HA -0.124 4.404 4.527 0.002 0.000 0.299 42 F C 2.196 177.965 175.800 -0.051 0.000 1.097 42 F CA 2.023 60.007 58.000 -0.027 0.000 1.264 42 F CB -0.253 38.803 39.000 0.092 0.000 1.001 42 F HN 0.427 nan 8.300 nan 0.000 0.479 43 E N 0.109 120.293 120.200 -0.026 0.000 2.153 43 E HA -0.219 4.132 4.350 0.002 0.000 0.194 43 E C 2.035 178.545 176.600 -0.150 0.000 0.988 43 E CA 0.978 57.315 56.400 -0.105 0.000 0.811 43 E CB -0.084 29.616 29.700 0.001 0.000 0.746 43 E HN 0.422 nan 8.360 nan 0.000 0.466 44 R N -1.097 119.333 120.500 -0.116 0.000 2.313 44 R HA 0.047 4.388 4.340 0.002 0.000 0.199 44 R C 1.152 177.358 176.300 -0.157 0.000 0.958 44 R CA 0.519 56.554 56.100 -0.109 0.000 1.047 44 R CB 0.396 30.655 30.300 -0.068 0.000 0.955 44 R HN 0.318 nan 8.270 nan 0.000 0.481 45 G N 1.364 110.017 108.800 -0.245 0.000 2.157 45 G HA2 -0.218 3.743 3.960 0.002 0.000 0.248 45 G HA3 -0.218 3.743 3.960 0.002 0.000 0.248 45 G C -0.345 174.353 174.900 -0.338 0.000 0.979 45 G CA -0.032 44.885 45.100 -0.305 0.000 0.650 45 G HN 0.277 nan 8.290 nan 0.000 0.529 46 D N -0.301 119.960 120.400 -0.231 0.000 2.357 46 D HA 0.425 5.066 4.640 0.002 0.000 0.242 46 D C 0.719 176.912 176.300 -0.179 0.000 1.153 46 D CA 0.130 54.014 54.000 -0.193 0.000 0.918 46 D CB 0.288 41.066 40.800 -0.036 0.000 1.181 46 D HN 0.303 nan 8.370 nan 0.000 0.435 47 Y N 0.204 120.597 120.300 0.155 0.000 2.309 47 Y HA 0.242 4.793 4.550 0.002 0.000 0.327 47 Y C 0.515 176.525 175.900 0.183 0.000 1.172 47 Y CA -0.530 57.695 58.100 0.208 0.000 1.280 47 Y CB 0.751 39.404 38.460 0.322 0.000 1.234 47 Y HN 0.011 nan 8.280 nan 0.000 0.512 48 I N 4.285 125.008 120.570 0.254 0.000 2.382 48 I HA 0.225 4.396 4.170 0.002 0.000 0.286 48 I C -1.116 174.974 176.117 -0.044 0.000 1.002 48 I CA -1.114 60.245 61.300 0.097 0.000 1.135 48 I CB 0.584 38.645 38.000 0.102 0.000 1.288 48 I HN 0.468 nan 8.210 nan 0.000 0.448 49 F N 5.882 125.810 119.950 -0.037 0.000 2.375 49 F HA 0.437 4.965 4.527 0.002 0.000 0.361 49 F C -0.020 175.630 175.800 -0.250 0.000 1.117 49 F CA -0.538 57.445 58.000 -0.029 0.000 1.037 49 F CB 1.042 39.971 39.000 -0.118 0.000 1.192 49 F HN 0.195 nan 8.300 nan 0.000 0.452 50 F N 1.823 121.836 119.950 0.105 0.000 2.413 50 F HA 0.293 4.821 4.527 0.002 0.000 0.359 50 F C 0.777 176.376 175.800 -0.335 0.000 1.122 50 F CA -0.628 57.274 58.000 -0.163 0.000 1.160 50 F CB 0.840 39.652 39.000 -0.312 0.000 1.146 50 F HN 0.332 nan 8.300 nan 0.000 0.514 51 T N 3.308 117.769 114.554 -0.156 0.000 2.874 51 T HA 0.626 4.977 4.350 0.002 0.000 0.321 51 T C -0.570 173.984 174.700 -0.245 0.000 1.075 51 T CA -0.736 61.240 62.100 -0.208 0.000 0.966 51 T CB 0.178 68.945 68.868 -0.168 0.000 1.001 51 T HN 0.224 nan 8.240 nan 0.000 0.476 52 I N 2.246 122.608 120.570 -0.348 0.000 2.436 52 I HA 0.357 4.528 4.170 0.002 0.000 0.289 52 I C 0.052 176.099 176.117 -0.117 0.000 1.010 52 I CA -0.959 60.174 61.300 -0.277 0.000 1.098 52 I CB 1.400 39.079 38.000 -0.534 0.000 1.266 52 I HN 0.595 nan 8.210 nan 0.000 0.434 53 D N 5.095 125.476 120.400 -0.031 0.000 2.658 53 D HA 0.178 4.819 4.640 0.002 0.000 0.230 53 D C 0.183 176.391 176.300 -0.153 0.000 1.118 53 D CA 0.805 54.749 54.000 -0.093 0.000 0.848 53 D CB 0.677 41.549 40.800 0.121 0.000 1.160 53 D HN 0.674 nan 8.370 nan 0.000 0.497 54 A N 4.825 127.480 122.820 -0.275 0.000 2.763 54 A HA 0.301 4.622 4.320 0.002 0.000 0.325 54 A C -0.743 176.744 177.584 -0.163 0.000 1.209 54 A CA -0.737 51.222 52.037 -0.130 0.000 0.764 54 A CB 0.431 19.437 19.000 0.010 0.000 1.120 54 A HN 0.510 nan 8.150 nan 0.000 0.463 55 H N 0.733 119.811 119.070 0.014 0.000 2.525 55 H HA 0.519 5.076 4.556 0.002 0.000 0.340 55 H C -0.339 174.986 175.328 -0.005 0.000 1.168 55 H CA -0.235 55.801 56.048 -0.020 0.000 1.247 55 H CB 1.381 31.030 29.762 -0.189 0.000 1.568 55 H HN 0.682 nan 8.280 nan 0.000 0.536 56 E N 0.480 120.776 120.200 0.161 0.000 2.227 56 E HA 0.413 4.764 4.350 0.002 0.000 0.268 56 E C -0.180 176.455 176.600 0.059 0.000 0.907 56 E CA -0.858 55.597 56.400 0.092 0.000 0.786 56 E CB 1.408 31.163 29.700 0.092 0.000 1.191 56 E HN 0.740 nan 8.360 nan 0.000 0.411 57 E N 0.192 120.414 120.200 0.038 0.000 2.384 57 E HA 0.288 4.639 4.350 0.002 0.000 0.266 57 E C 0.554 177.169 176.600 0.026 0.000 1.012 57 E CA 0.341 56.753 56.400 0.021 0.000 0.901 57 E CB -0.576 29.134 29.700 0.016 0.000 0.967 57 E HN 0.830 nan 8.360 nan 0.000 0.435 58 N N 1.841 120.549 118.700 0.013 0.000 2.714 58 N HA -0.146 4.595 4.740 0.002 0.000 0.253 58 N C 0.021 175.550 175.510 0.032 0.000 1.024 58 N CA 1.000 54.057 53.050 0.011 0.000 0.726 58 N CB -1.699 36.793 38.487 0.008 0.000 0.908 58 N HN 0.742 nan 8.380 nan 0.000 0.542 59 D N -0.144 120.287 120.400 0.051 0.000 2.524 59 D HA 0.326 4.967 4.640 0.002 0.000 0.222 59 D C 1.749 178.098 176.300 0.082 0.000 1.142 59 D CA -0.109 53.955 54.000 0.107 0.000 0.973 59 D CB -0.251 40.649 40.800 0.167 0.000 1.025 59 D HN 0.777 nan 8.370 nan 0.000 0.519 60 C N 1.370 120.664 119.300 -0.010 0.000 2.437 60 C HA 0.041 4.502 4.460 0.002 0.000 0.283 60 C C 2.087 176.969 174.990 -0.181 0.000 1.424 60 C CA -0.263 58.671 59.018 -0.139 0.000 1.782 60 C CB -1.677 25.900 27.740 -0.273 0.000 1.833 60 C HN 0.433 nan 8.230 nan 0.000 0.532 61 F N -0.152 119.844 119.950 0.077 0.000 2.743 61 F HA 0.222 4.750 4.527 0.002 0.000 0.297 61 F C 1.468 177.342 175.800 0.124 0.000 1.131 61 F CA 0.239 58.286 58.000 0.078 0.000 1.426 61 F CB -0.666 38.364 39.000 0.050 0.000 1.116 61 F HN 0.395 nan 8.300 nan 0.000 0.583 62 H N 2.653 121.830 119.070 0.179 0.000 2.723 62 H HA 0.112 4.669 4.556 0.002 0.000 0.294 62 H C -1.452 173.933 175.328 0.096 0.000 1.079 62 H CA -2.159 53.974 56.048 0.141 0.000 1.411 62 H CB 1.250 31.079 29.762 0.111 0.000 1.439 62 H HN -0.166 nan 8.280 nan 0.000 0.474 63 P HA -0.207 nan 4.420 nan 0.000 0.219 63 P C 1.098 178.472 177.300 0.124 0.000 1.146 63 P CA 1.042 64.269 63.100 0.212 0.000 0.808 63 P CB 0.308 32.130 31.700 0.204 0.000 0.779 64 E N 0.683 120.916 120.200 0.055 0.000 2.204 64 E HA -0.130 4.221 4.350 0.002 0.000 0.195 64 E C 2.020 178.566 176.600 -0.090 0.000 0.990 64 E CA 1.250 57.602 56.400 -0.080 0.000 0.821 64 E CB -0.087 29.378 29.700 -0.393 0.000 0.750 64 E HN 0.285 nan 8.360 nan 0.000 0.477 65 S N 0.509 116.120 115.700 -0.149 0.000 2.419 65 S HA -0.161 4.310 4.470 0.002 0.000 0.233 65 S C 1.667 176.245 174.600 -0.037 0.000 1.016 65 S CA 1.044 59.188 58.200 -0.093 0.000 0.974 65 S CB -0.164 62.999 63.200 -0.062 0.000 0.786 65 S HN 0.191 nan 8.310 nan 0.000 0.492 66 K N 0.643 121.024 120.400 -0.033 0.000 2.365 66 K HA 0.282 4.603 4.320 0.002 0.000 0.197 66 K C 1.688 178.235 176.600 -0.089 0.000 1.042 66 K CA 0.656 56.916 56.287 -0.045 0.000 0.987 66 K CB -0.179 32.300 32.500 -0.035 0.000 0.779 66 K HN 0.393 nan 8.250 nan 0.000 0.484 67 L N -0.725 120.420 121.223 -0.129 0.000 2.357 67 L HA 0.199 4.540 4.340 0.002 0.000 0.211 67 L C 0.039 176.526 176.870 -0.638 0.000 1.075 67 L CA 0.184 54.798 54.840 -0.378 0.000 0.830 67 L CB 0.278 42.089 42.059 -0.414 0.000 0.996 67 L HN -0.045 nan 8.230 nan 0.000 0.467 68 F N -0.469 119.508 119.950 0.046 0.000 2.599 68 F HA 0.496 5.024 4.527 0.002 0.000 0.311 68 F C -2.162 173.669 175.800 0.052 0.000 1.076 68 F CA -2.691 55.337 58.000 0.048 0.000 0.937 68 F CB 0.699 39.728 39.000 0.047 0.000 1.282 68 F HN -0.298 nan 8.300 nan 0.000 0.460 69 P HA 0.138 nan 4.420 nan 0.000 0.270 69 P C -2.706 174.710 177.300 0.193 0.000 1.223 69 P CA -1.087 62.100 63.100 0.145 0.000 0.785 69 P CB -0.210 31.547 31.700 0.095 0.000 0.923 70 P HA -0.010 nan 4.420 nan 0.000 0.261 70 P C -0.276 177.073 177.300 0.082 0.000 1.173 70 P CA 1.121 64.242 63.100 0.034 0.000 0.760 70 P CB -0.127 31.577 31.700 0.007 0.000 0.783 71 H N 0.632 119.691 119.070 -0.019 0.000 3.046 71 H HA 0.326 4.883 4.556 0.002 0.000 0.361 71 H C -0.316 175.043 175.328 0.052 0.000 1.235 71 H CA -1.093 54.913 56.048 -0.070 0.000 1.146 71 H CB 0.604 30.226 29.762 -0.234 0.000 1.859 71 H HN 0.146 nan 8.280 nan 0.000 0.548 72 N N 0.246 118.963 118.700 0.029 0.000 2.714 72 N HA -0.174 4.567 4.740 0.002 0.000 0.252 72 N C -0.660 174.868 175.510 0.030 0.000 1.014 72 N CA 0.699 53.779 53.050 0.051 0.000 0.735 72 N CB -1.225 37.346 38.487 0.140 0.000 0.924 72 N HN 0.501 nan 8.380 nan 0.000 0.540 73 L N 0.306 121.545 121.223 0.026 0.000 2.416 73 L HA 0.223 4.564 4.340 0.002 0.000 0.272 73 L C 1.188 178.083 176.870 0.041 0.000 1.161 73 L CA -0.453 54.408 54.840 0.034 0.000 0.845 73 L CB 0.375 42.448 42.059 0.023 0.000 1.119 73 L HN 0.164 nan 8.230 nan 0.000 0.464 74 I N 3.020 123.617 120.570 0.046 0.000 2.752 74 I HA -0.047 4.124 4.170 0.002 0.000 0.289 74 I C 1.346 177.480 176.117 0.029 0.000 1.197 74 I CA 1.109 62.437 61.300 0.045 0.000 1.432 74 I CB 0.196 38.224 38.000 0.047 0.000 1.359 74 I HN 0.964 nan 8.210 nan 0.000 0.571 75 G N 3.453 112.264 108.800 0.019 0.000 2.136 75 G HA2 -0.238 3.723 3.960 0.002 0.000 0.242 75 G HA3 -0.238 3.723 3.960 0.002 0.000 0.242 75 G C 0.196 175.099 174.900 0.004 0.000 0.989 75 G CA 0.287 45.389 45.100 0.003 0.000 0.682 75 G HN 0.866 nan 8.290 nan 0.000 0.522 76 T N -2.895 111.667 114.554 0.014 0.000 2.942 76 T HA 0.716 5.067 4.350 0.002 0.000 0.289 76 T C 1.619 176.329 174.700 0.017 0.000 1.044 76 T CA 0.725 62.832 62.100 0.013 0.000 1.023 76 T CB 1.601 70.478 68.868 0.015 0.000 1.123 76 T HN 1.058 nan 8.240 nan 0.000 0.512 77 S N -0.015 115.693 115.700 0.013 0.000 2.474 77 S HA 0.069 4.540 4.470 0.002 0.000 0.235 77 S C 2.283 176.904 174.600 0.035 0.000 0.997 77 S CA 0.731 58.942 58.200 0.018 0.000 0.949 77 S CB -1.241 61.966 63.200 0.011 0.000 0.766 77 S HN 1.088 nan 8.310 nan 0.000 0.517 78 G N 2.082 110.900 108.800 0.030 0.000 2.485 78 G HA2 -0.187 3.774 3.960 0.002 0.000 0.221 78 G HA3 -0.187 3.774 3.960 0.002 0.000 0.221 78 G C 1.639 176.582 174.900 0.071 0.000 1.115 78 G CA 0.397 45.515 45.100 0.030 0.000 0.751 78 G HN 0.586 nan 8.290 nan 0.000 0.567 79 R N 0.227 120.786 120.500 0.099 0.000 2.310 79 R HA 0.091 4.432 4.340 0.002 0.000 0.202 79 R C -0.222 176.205 176.300 0.211 0.000 0.933 79 R CA -0.325 55.880 56.100 0.174 0.000 1.054 79 R CB 0.054 30.474 30.300 0.199 0.000 0.985 79 R HN 0.192 nan 8.270 nan 0.000 0.489 80 N N 1.734 120.514 118.700 0.134 0.000 2.475 80 N HA 0.057 4.798 4.740 0.002 0.000 0.267 80 N C -0.123 175.478 175.510 0.151 0.000 1.169 80 N CA 0.191 53.311 53.050 0.117 0.000 0.947 80 N CB 0.750 39.272 38.487 0.059 0.000 1.061 80 N HN 0.038 nan 8.380 nan 0.000 0.466 81 L N 2.337 123.656 121.223 0.161 0.000 2.525 81 L HA -0.014 4.327 4.340 0.002 0.000 0.278 81 L C 0.434 177.425 176.870 0.201 0.000 1.218 81 L CA 0.149 55.099 54.840 0.184 0.000 0.878 81 L CB -0.045 42.087 42.059 0.121 0.000 1.127 81 L HN 0.464 nan 8.230 nan 0.000 0.492 82 Y N 2.979 123.342 120.300 0.106 0.000 2.299 82 Y HA 0.491 5.042 4.550 0.002 0.000 0.326 82 Y C 0.925 176.953 175.900 0.214 0.000 1.164 82 Y CA 0.864 59.003 58.100 0.064 0.000 1.234 82 Y CB 1.156 39.508 38.460 -0.181 0.000 1.219 82 Y HN 0.790 nan 8.280 nan 0.000 0.497 83 G N 4.608 113.247 108.800 -0.269 0.000 2.562 83 G HA2 -0.424 3.537 3.960 0.002 0.000 0.250 83 G HA3 -0.424 3.537 3.960 0.002 0.000 0.250 83 G C 0.426 175.365 174.900 0.064 0.000 1.269 83 G CA 0.433 45.484 45.100 -0.081 0.000 0.919 83 G HN 0.832 nan 8.290 nan 0.000 0.574 84 D N -0.312 120.154 120.400 0.110 0.000 2.263 84 D HA 0.016 4.657 4.640 0.002 0.000 0.208 84 D C 2.601 179.018 176.300 0.196 0.000 0.971 84 D CA 1.584 55.659 54.000 0.124 0.000 0.867 84 D CB -0.128 40.735 40.800 0.106 0.000 0.929 84 D HN 0.414 nan 8.370 nan 0.000 0.492 85 L N -0.237 121.123 121.223 0.228 0.000 2.043 85 L HA -0.123 4.218 4.340 0.002 0.000 0.212 85 L C 2.448 179.510 176.870 0.320 0.000 1.075 85 L CA 1.586 56.611 54.840 0.308 0.000 0.752 85 L CB -0.815 41.454 42.059 0.351 0.000 0.891 85 L HN 0.262 nan 8.230 nan 0.000 0.432 86 G N 0.096 109.030 108.800 0.222 0.000 2.421 86 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 86 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 86 G C 1.445 176.433 174.900 0.147 0.000 1.171 86 G CA 0.547 45.739 45.100 0.153 0.000 0.775 86 G HN 0.202 nan 8.290 nan 0.000 0.543 87 I N 0.414 121.061 120.570 0.128 0.000 2.226 87 I HA -0.088 4.083 4.170 0.002 0.000 0.245 87 I C 2.456 178.637 176.117 0.107 0.000 1.100 87 I CA 0.773 62.124 61.300 0.086 0.000 1.374 87 I CB -1.308 36.735 38.000 0.070 0.000 1.057 87 I HN 0.228 nan 8.210 nan 0.000 0.413 88 F N 1.226 121.219 119.950 0.072 0.000 2.161 88 F HA -0.311 4.217 4.527 0.002 0.000 0.300 88 F C 2.705 178.548 175.800 0.071 0.000 1.089 88 F CA 1.578 59.636 58.000 0.097 0.000 1.282 88 F CB -0.617 38.477 39.000 0.156 0.000 1.010 88 F HN 0.013 nan 8.300 nan 0.000 0.485 89 Y N 1.223 121.514 120.300 -0.015 0.000 2.242 89 Y HA -0.180 4.371 4.550 0.002 0.000 0.291 89 Y C 2.490 178.243 175.900 -0.245 0.000 1.137 89 Y CA 1.943 59.926 58.100 -0.194 0.000 1.181 89 Y CB -0.623 37.700 38.460 -0.228 0.000 0.989 89 Y HN 0.203 nan 8.280 nan 0.000 0.527 90 Q N -0.102 119.598 119.800 -0.167 0.000 2.084 90 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 90 Q C 2.068 177.850 176.000 -0.364 0.000 0.978 90 Q CA 2.023 57.683 55.803 -0.237 0.000 0.844 90 Q CB -0.154 28.512 28.738 -0.121 0.000 0.898 90 Q HN 0.617 nan 8.270 nan 0.000 0.426 91 E N -0.544 119.406 120.200 -0.417 0.000 2.072 91 E HA -0.135 4.216 4.350 0.002 0.000 0.191 91 E C 1.186 177.257 176.600 -0.882 0.000 0.985 91 E CA 0.860 56.891 56.400 -0.616 0.000 0.801 91 E CB 0.184 29.502 29.700 -0.637 0.000 0.750 91 E HN 0.430 nan 8.360 nan 0.000 0.452 92 H N -2.033 116.606 119.070 -0.717 0.000 3.078 92 H HA 0.196 4.753 4.556 0.002 0.000 0.263 92 H C 1.647 176.561 175.328 -0.690 0.000 1.177 92 H CA 0.490 56.076 56.048 -0.769 0.000 1.128 92 H CB 0.899 29.875 29.762 -1.311 0.000 1.623 92 H HN 0.177 nan 8.280 nan 0.000 0.592 93 G N 0.643 108.992 108.800 -0.752 0.000 2.462 93 G HA2 -0.215 3.746 3.960 0.002 0.000 0.220 93 G HA3 -0.215 3.746 3.960 0.002 0.000 0.220 93 G C 1.419 176.032 174.900 -0.477 0.000 1.121 93 G CA 0.879 45.408 45.100 -0.951 0.000 0.758 93 G HN 0.213 nan 8.290 nan 0.000 0.559 94 S N 0.099 115.575 115.700 -0.373 0.000 2.603 94 S HA 0.078 4.549 4.470 0.002 0.000 0.220 94 S C 0.793 175.303 174.600 -0.149 0.000 0.967 94 S CA -0.371 57.695 58.200 -0.224 0.000 0.920 94 S CB 0.042 63.124 63.200 -0.195 0.000 0.773 94 S HN 0.530 nan 8.310 nan 0.000 0.529 95 D N 1.164 121.488 120.400 -0.127 0.000 2.368 95 D HA 0.061 4.702 4.640 0.002 0.000 0.240 95 D C 1.085 177.333 176.300 -0.087 0.000 1.169 95 D CA 0.134 54.122 54.000 -0.020 0.000 0.906 95 D CB 1.129 42.017 40.800 0.146 0.000 1.187 95 D HN 0.109 nan 8.370 nan 0.000 0.435 96 S N 1.827 117.503 115.700 -0.039 0.000 2.447 96 S HA -0.078 4.393 4.470 0.002 0.000 0.233 96 S C 1.594 176.105 174.600 -0.147 0.000 1.006 96 S CA 0.937 59.087 58.200 -0.084 0.000 0.957 96 S CB 0.081 63.290 63.200 0.014 0.000 0.773 96 S HN 0.433 nan 8.310 nan 0.000 0.507 97 R N -0.004 120.492 120.500 -0.007 0.000 2.312 97 R HA 0.247 4.588 4.340 0.002 0.000 0.205 97 R C -0.407 175.906 176.300 0.022 0.000 0.904 97 R CA 0.020 56.219 56.100 0.166 0.000 1.052 97 R CB 0.671 31.100 30.300 0.214 0.000 1.014 97 R HN 0.223 nan 8.270 nan 0.000 0.503 98 V N 1.690 121.494 119.914 -0.184 0.000 2.427 98 V HA 0.353 4.474 4.120 0.002 0.000 0.286 98 V C -0.607 175.276 176.094 -0.352 0.000 1.034 98 V CA -0.382 61.882 62.300 -0.060 0.000 0.893 98 V CB 1.138 33.026 31.823 0.109 0.000 0.982 98 V HN -0.045 nan 8.190 nan 0.000 0.452 99 F N 2.761 122.745 119.950 0.056 0.000 2.551 99 F HA 0.507 5.035 4.527 0.002 0.000 0.316 99 F C -0.433 175.605 175.800 0.397 0.000 1.089 99 F CA -0.707 57.354 58.000 0.101 0.000 0.915 99 F CB 1.888 40.740 39.000 -0.246 0.000 1.186 99 F HN 0.517 nan 8.300 nan 0.000 0.456 100 W N 5.893 127.436 121.300 0.406 0.000 2.417 100 W HA 0.649 5.309 4.660 0.001 0.000 0.315 100 W C -1.905 174.758 176.519 0.241 0.000 1.045 100 W CA -1.136 56.389 57.345 0.298 0.000 1.221 100 W CB 1.677 31.242 29.460 0.176 0.000 1.309 100 W HN 0.452 nan 8.180 nan 0.000 0.453 101 M N 5.635 125.240 119.600 0.008 0.000 2.190 101 M HA 0.130 4.611 4.480 0.002 0.000 0.312 101 M C -0.567 175.677 176.300 -0.093 0.000 0.990 101 M CA -0.477 54.856 55.300 0.055 0.000 0.927 101 M CB 1.639 34.272 32.600 0.055 0.000 1.571 101 M HN 0.208 nan 8.290 nan 0.000 0.427 102 D N 4.587 125.032 120.400 0.074 0.000 2.350 102 D HA 0.284 4.925 4.640 0.002 0.000 0.249 102 D C -0.415 175.877 176.300 -0.013 0.000 1.119 102 D CA 0.323 54.355 54.000 0.053 0.000 0.886 102 D CB 0.986 41.867 40.800 0.136 0.000 1.195 102 D HN 0.486 nan 8.370 nan 0.000 0.437 103 K N 0.219 120.591 120.400 -0.047 0.000 2.477 103 K HA 0.582 4.903 4.320 0.002 0.000 0.255 103 K C -0.016 176.552 176.600 -0.053 0.000 0.952 103 K CA -0.868 55.390 56.287 -0.048 0.000 0.826 103 K CB 2.465 34.941 32.500 -0.041 0.000 1.331 103 K HN 0.065 nan 8.250 nan 0.000 0.437 104 R N 0.018 120.496 120.500 -0.036 0.000 2.287 104 R HA 0.177 4.518 4.340 0.002 0.000 0.197 104 R C 0.316 176.770 176.300 0.256 0.000 0.900 104 R CA -0.006 56.133 56.100 0.066 0.000 1.052 104 R CB 0.375 30.635 30.300 -0.066 0.000 1.117 104 R HN 0.639 nan 8.270 nan 0.000 0.568 105 H N -1.554 117.560 119.070 0.073 0.000 2.497 105 H HA 0.114 4.671 4.556 0.002 0.000 0.348 105 H C 0.431 175.745 175.328 -0.023 0.000 1.335 105 H CA -0.879 55.168 56.048 -0.002 0.000 1.395 105 H CB 0.797 30.592 29.762 0.054 0.000 1.658 105 H HN -0.096 nan 8.280 nan 0.000 0.613 106 Y N -0.186 120.300 120.300 0.310 0.000 2.184 106 Y HA -0.124 4.427 4.550 0.002 0.000 0.290 106 Y C 1.788 177.770 175.900 0.136 0.000 1.129 106 Y CA 0.634 58.800 58.100 0.110 0.000 1.144 106 Y CB -0.315 38.028 38.460 -0.196 0.000 0.995 106 Y HN 0.305 nan 8.280 nan 0.000 0.513 107 S N 0.635 116.579 115.700 0.407 0.000 2.549 107 S HA 0.313 4.784 4.470 0.002 0.000 0.283 107 S C 1.386 176.115 174.600 0.214 0.000 1.320 107 S CA -0.063 58.345 58.200 0.348 0.000 1.058 107 S CB 0.966 64.406 63.200 0.401 0.000 0.882 107 S HN 0.391 nan 8.310 nan 0.000 0.498 108 A N 4.506 127.391 122.820 0.109 0.000 2.121 108 A HA 0.108 4.429 4.320 0.002 0.000 0.218 108 A C 1.290 178.751 177.584 -0.205 0.000 1.154 108 A CA 0.965 52.938 52.037 -0.107 0.000 0.679 108 A CB -0.591 18.247 19.000 -0.271 0.000 0.795 108 A HN 0.872 nan 8.150 nan 0.000 0.458 109 F N -0.612 119.339 119.950 0.001 0.000 2.619 109 F HA 0.168 4.696 4.527 0.001 0.000 0.293 109 F C 1.526 177.341 175.800 0.025 0.000 1.119 109 F CA 0.554 58.548 58.000 -0.011 0.000 1.445 109 F CB 0.121 39.123 39.000 0.003 0.000 1.119 109 F HN 0.069 nan 8.300 nan 0.000 0.573 110 S N 0.163 116.010 115.700 0.245 0.000 2.443 110 S HA 0.389 4.860 4.470 0.002 0.000 0.284 110 S C 1.043 175.685 174.600 0.069 0.000 1.206 110 S CA 0.498 58.824 58.200 0.209 0.000 1.074 110 S CB -0.265 63.150 63.200 0.358 0.000 0.963 110 S HN 0.718 nan 8.310 nan 0.000 0.501 111 G N 3.604 112.429 108.800 0.042 0.000 2.155 111 G HA2 -0.259 3.702 3.960 0.002 0.000 0.257 111 G HA3 -0.259 3.702 3.960 0.002 0.000 0.257 111 G C 0.269 175.158 174.900 -0.018 0.000 0.983 111 G CA 0.677 45.762 45.100 -0.025 0.000 0.676 111 G HN 1.235 nan 8.290 nan 0.000 0.528 112 T N -2.937 111.618 114.554 0.002 0.000 2.919 112 T HA 0.599 4.950 4.350 0.002 0.000 0.282 112 T C 0.571 175.265 174.700 -0.011 0.000 1.020 112 T CA 0.370 62.459 62.100 -0.018 0.000 0.994 112 T CB 1.913 70.743 68.868 -0.062 0.000 1.180 112 T HN 0.268 nan 8.240 nan 0.000 0.566 113 D N -0.078 120.305 120.400 -0.028 0.000 2.427 113 D HA 0.066 4.707 4.640 0.002 0.000 0.224 113 D C 1.547 177.783 176.300 -0.105 0.000 1.157 113 D CA -0.448 53.534 54.000 -0.030 0.000 0.828 113 D CB -0.124 40.674 40.800 -0.004 0.000 0.974 113 D HN 0.298 nan 8.370 nan 0.000 0.498 114 L N 1.381 122.481 121.223 -0.204 0.000 1.990 114 L HA -0.186 4.155 4.340 0.002 0.000 0.213 114 L C 1.724 178.401 176.870 -0.321 0.000 1.072 114 L CA 2.119 56.679 54.840 -0.466 0.000 0.755 114 L CB -0.894 40.671 42.059 -0.824 0.000 0.889 114 L HN -0.003 nan 8.230 nan 0.000 0.432 115 D N -0.861 119.551 120.400 0.020 0.000 2.123 115 D HA -0.226 4.415 4.640 0.002 0.000 0.196 115 D C 2.189 178.534 176.300 0.076 0.000 0.992 115 D CA 1.780 55.911 54.000 0.219 0.000 0.833 115 D CB -0.171 40.821 40.800 0.320 0.000 0.954 115 D HN 0.511 nan 8.370 nan 0.000 0.455 116 I N 0.029 120.608 120.570 0.015 0.000 2.163 116 I HA -0.252 3.919 4.170 0.002 0.000 0.243 116 I C 2.497 178.587 176.117 -0.045 0.000 1.085 116 I CA 0.902 62.200 61.300 -0.005 0.000 1.347 116 I CB -0.195 37.804 38.000 -0.002 0.000 1.044 116 I HN 0.024 nan 8.210 nan 0.000 0.408 117 R N 0.604 121.035 120.500 -0.115 0.000 2.096 117 R HA -0.091 4.250 4.340 0.002 0.000 0.235 117 R C 2.234 178.426 176.300 -0.180 0.000 1.127 117 R CA 1.272 57.275 56.100 -0.163 0.000 0.968 117 R CB -0.852 29.308 30.300 -0.234 0.000 0.861 117 R HN 0.409 nan 8.270 nan 0.000 0.440 118 L N 0.174 121.270 121.223 -0.211 0.000 2.056 118 L HA -0.101 4.240 4.340 0.002 0.000 0.207 118 L C 2.675 179.559 176.870 0.023 0.000 1.078 118 L CA 1.310 56.076 54.840 -0.122 0.000 0.749 118 L CB -0.377 41.608 42.059 -0.123 0.000 0.901 118 L HN 0.109 nan 8.230 nan 0.000 0.433 119 R N 0.014 120.548 120.500 0.056 0.000 2.115 119 R HA -0.138 4.203 4.340 0.002 0.000 0.230 119 R C 2.100 178.409 176.300 0.015 0.000 1.111 119 R CA 1.001 57.129 56.100 0.047 0.000 0.976 119 R CB -0.194 30.127 30.300 0.035 0.000 0.870 119 R HN 0.437 nan 8.270 nan 0.000 0.445 120 E N 0.322 120.517 120.200 -0.008 0.000 2.160 120 E HA -0.176 4.175 4.350 0.002 0.000 0.195 120 E C 1.526 178.122 176.600 -0.007 0.000 0.991 120 E CA 1.050 57.445 56.400 -0.008 0.000 0.810 120 E CB 0.102 29.792 29.700 -0.017 0.000 0.742 120 E HN 0.219 nan 8.360 nan 0.000 0.466 121 R N -0.191 120.287 120.500 -0.035 0.000 2.334 121 R HA 0.166 4.507 4.340 0.002 0.000 0.216 121 R C -0.107 176.238 176.300 0.075 0.000 0.905 121 R CA -0.169 55.921 56.100 -0.018 0.000 1.064 121 R CB 0.533 30.681 30.300 -0.254 0.000 1.046 121 R HN -0.077 nan 8.270 nan 0.000 0.508 122 R N -0.360 120.177 120.500 0.061 0.000 3.627 122 R HA -0.138 4.203 4.340 0.002 0.000 0.281 122 R C -0.686 175.684 176.300 0.116 0.000 1.140 122 R CA 0.439 56.583 56.100 0.074 0.000 0.761 122 R CB -2.982 27.354 30.300 0.060 0.000 1.181 122 R HN 0.056 nan 8.270 nan 0.000 0.472 123 V N 1.531 121.538 119.914 0.154 0.000 2.529 123 V HA -0.003 4.118 4.120 0.002 0.000 0.292 123 V C 1.796 178.042 176.094 0.255 0.000 1.028 123 V CA 1.156 63.582 62.300 0.210 0.000 1.074 123 V CB 1.534 33.477 31.823 0.200 0.000 0.958 123 V HN 0.546 nan 8.190 nan 0.000 0.481 124 S N 2.122 117.943 115.700 0.202 0.000 2.526 124 S HA 0.157 4.628 4.470 0.002 0.000 0.220 124 S C 0.600 175.345 174.600 0.242 0.000 1.017 124 S CA -0.169 58.138 58.200 0.178 0.000 0.930 124 S CB 0.500 63.740 63.200 0.067 0.000 0.856 124 S HN 0.651 nan 8.310 nan 0.000 0.497 125 T N 2.839 117.513 114.554 0.200 0.000 2.841 125 T HA 0.639 4.990 4.350 0.002 0.000 0.285 125 T C -0.705 174.040 174.700 0.075 0.000 0.991 125 T CA -0.600 61.581 62.100 0.134 0.000 0.966 125 T CB 1.841 70.754 68.868 0.076 0.000 0.962 125 T HN 0.400 nan 8.240 nan 0.000 0.438 126 V N 1.552 121.478 119.914 0.019 0.000 2.513 126 V HA 0.747 4.868 4.120 0.002 0.000 0.299 126 V C -0.512 175.554 176.094 -0.048 0.000 1.035 126 V CA -1.010 61.255 62.300 -0.059 0.000 0.889 126 V CB 1.099 32.826 31.823 -0.159 0.000 0.988 126 V HN 0.845 nan 8.190 nan 0.000 0.440 127 I N 5.304 125.843 120.570 -0.052 0.000 2.339 127 I HA 0.464 4.635 4.170 0.002 0.000 0.290 127 I C -0.402 175.660 176.117 -0.092 0.000 0.994 127 I CA -0.387 60.874 61.300 -0.065 0.000 1.191 127 I CB 1.518 39.489 38.000 -0.048 0.000 1.343 127 I HN 0.455 nan 8.210 nan 0.000 0.458 128 L N 6.402 127.555 121.223 -0.117 0.000 2.307 128 L HA 0.663 5.004 4.340 0.002 0.000 0.284 128 L C 0.113 176.915 176.870 -0.112 0.000 1.023 128 L CA -0.406 54.356 54.840 -0.130 0.000 0.810 128 L CB 1.762 43.713 42.059 -0.180 0.000 1.231 128 L HN 0.649 nan 8.230 nan 0.000 0.423 129 T N -0.800 113.692 114.554 -0.102 0.000 2.896 129 T HA 0.915 5.266 4.350 0.002 0.000 0.297 129 T C -0.082 174.577 174.700 -0.068 0.000 1.108 129 T CA -0.119 61.927 62.100 -0.089 0.000 1.004 129 T CB 2.439 71.232 68.868 -0.125 0.000 1.159 129 T HN 1.085 nan 8.240 nan 0.000 0.499 130 G N -0.106 108.667 108.800 -0.045 0.000 2.342 130 G HA2 0.401 4.362 3.960 0.002 0.000 0.220 130 G HA3 0.401 4.362 3.960 0.002 0.000 0.220 130 G C -0.819 174.111 174.900 0.049 0.000 1.243 130 G CA 0.132 45.241 45.100 0.016 0.000 1.083 130 G HN 2.159 nan 8.290 nan 0.000 0.500 131 V N -2.650 117.269 119.914 0.007 0.000 3.078 131 V HA 0.901 5.022 4.120 0.002 0.000 0.311 131 V C -0.198 175.771 176.094 -0.208 0.000 1.138 131 V CA -1.240 61.029 62.300 -0.052 0.000 1.007 131 V CB 1.713 33.512 31.823 -0.040 0.000 1.045 131 V HN 1.091 nan 8.190 nan 0.000 0.432 132 L N 2.246 123.370 121.223 -0.164 0.000 2.357 132 L HA 0.525 4.866 4.340 0.002 0.000 0.273 132 L C 1.859 178.774 176.870 0.076 0.000 1.080 132 L CA 0.575 55.398 54.840 -0.029 0.000 0.803 132 L CB 1.433 43.477 42.059 -0.026 0.000 1.174 132 L HN 0.950 nan 8.230 nan 0.000 0.443 133 T N -0.530 114.126 114.554 0.170 0.000 2.699 133 T HA -0.188 4.163 4.350 0.002 0.000 0.268 133 T C 0.997 175.847 174.700 0.249 0.000 1.036 133 T CA 1.888 64.145 62.100 0.263 0.000 1.147 133 T CB -0.247 68.821 68.868 0.333 0.000 0.862 133 T HN 0.816 nan 8.240 nan 0.000 0.446 134 D N 0.008 120.525 120.400 0.195 0.000 2.349 134 D HA 0.159 4.800 4.640 0.002 0.000 0.214 134 D C 0.685 177.048 176.300 0.106 0.000 1.063 134 D CA -0.012 54.086 54.000 0.163 0.000 0.847 134 D CB 0.105 41.007 40.800 0.170 0.000 0.933 134 D HN 0.386 nan 8.370 nan 0.000 0.513 138 L N 1.020 122.474 121.223 0.385 0.000 2.012 138 L HA -0.123 4.218 4.340 0.002 0.000 0.210 138 L C 2.312 179.424 176.870 0.404 0.000 1.073 138 L CA 2.759 57.898 54.840 0.498 0.000 0.748 138 L CB -0.905 41.380 42.059 0.377 0.000 0.891 138 L HN 0.530 nan 8.230 nan 0.000 0.431 139 H N -1.561 117.619 119.070 0.185 0.000 2.353 139 H HA -0.139 4.418 4.556 0.002 0.000 0.300 139 H C 1.942 177.389 175.328 0.199 0.000 1.090 139 H CA 1.617 57.778 56.048 0.187 0.000 1.327 139 H CB -0.076 29.822 29.762 0.228 0.000 1.383 139 H HN 0.414 nan 8.280 nan 0.000 0.508 140 T N 0.675 115.424 114.554 0.325 0.000 2.746 140 T HA -0.128 4.223 4.350 0.002 0.000 0.267 140 T C 2.320 177.160 174.700 0.234 0.000 1.039 140 T CA 0.984 63.264 62.100 0.299 0.000 1.142 140 T CB -0.333 68.643 68.868 0.180 0.000 0.866 140 T HN 0.429 nan 8.240 nan 0.000 0.444 141 A N 1.099 124.002 122.820 0.139 0.000 1.902 141 A HA -0.000 4.321 4.320 0.002 0.000 0.217 141 A C 2.282 179.946 177.584 0.133 0.000 1.181 141 A CA 1.168 53.238 52.037 0.056 0.000 0.623 141 A CB -0.751 18.181 19.000 -0.114 0.000 0.818 141 A HN 0.513 nan 8.150 nan 0.000 0.443 142 I N -0.246 120.427 120.570 0.171 0.000 2.226 142 I HA -0.236 3.935 4.170 0.002 0.000 0.245 142 I C 1.934 178.115 176.117 0.105 0.000 1.100 142 I CA 1.494 62.883 61.300 0.148 0.000 1.374 142 I CB -0.431 37.634 38.000 0.107 0.000 1.057 142 I HN 0.223 nan 8.210 nan 0.000 0.413 143 D N 0.964 121.389 120.400 0.043 0.000 2.117 143 D HA -0.150 4.491 4.640 0.002 0.000 0.197 143 D C 2.252 178.342 176.300 -0.351 0.000 0.987 143 D CA 1.562 55.486 54.000 -0.127 0.000 0.829 143 D CB -0.140 40.606 40.800 -0.089 0.000 0.961 143 D HN 0.340 nan 8.370 nan 0.000 0.460 144 A N -0.118 122.531 122.820 -0.284 0.000 1.902 144 A HA -0.219 4.102 4.320 0.002 0.000 0.217 144 A C 2.206 179.818 177.584 0.047 0.000 1.181 144 A CA 1.361 53.291 52.037 -0.177 0.000 0.623 144 A CB -1.082 17.938 19.000 0.033 0.000 0.818 144 A HN 0.374 nan 8.150 nan 0.000 0.443 145 Y N 1.437 121.716 120.300 -0.035 0.000 2.097 145 Y HA -0.257 4.294 4.550 0.002 0.000 0.282 145 Y C 2.171 178.041 175.900 -0.051 0.000 1.152 145 Y CA 2.291 60.379 58.100 -0.019 0.000 1.136 145 Y CB -0.262 38.199 38.460 0.002 0.000 0.975 145 Y HN 0.325 nan 8.280 nan 0.000 0.498 146 N N 0.455 119.185 118.700 0.051 0.000 2.289 146 N HA -0.136 4.605 4.740 0.002 0.000 0.184 146 N C 1.360 176.772 175.510 -0.163 0.000 1.016 146 N CA 1.415 54.431 53.050 -0.058 0.000 0.872 146 N CB -0.346 38.153 38.487 0.020 0.000 0.973 146 N HN 0.434 nan 8.380 nan 0.000 0.433 147 L N -0.437 120.678 121.223 -0.180 0.000 2.612 147 L HA 0.202 4.543 4.340 0.002 0.000 0.230 147 L C 1.097 177.752 176.870 -0.359 0.000 1.140 147 L CA 0.012 54.719 54.840 -0.221 0.000 0.896 147 L CB -0.236 41.720 42.059 -0.172 0.000 1.065 147 L HN 0.151 nan 8.230 nan 0.000 0.447 148 G N -1.045 107.558 108.800 -0.328 0.000 2.143 148 G HA2 -0.331 3.630 3.960 0.002 0.000 0.248 148 G HA3 -0.331 3.630 3.960 0.002 0.000 0.248 148 G C -0.019 174.673 174.900 -0.346 0.000 0.991 148 G CA -0.279 44.604 45.100 -0.362 0.000 0.689 148 G HN 0.311 nan 8.290 nan 0.000 0.522 149 Y N 1.380 121.598 120.300 -0.136 0.000 2.309 149 Y HA 0.372 4.923 4.550 0.002 0.000 0.327 149 Y C 1.011 176.879 175.900 -0.053 0.000 1.172 149 Y CA -0.590 57.467 58.100 -0.071 0.000 1.280 149 Y CB 0.666 39.104 38.460 -0.036 0.000 1.234 149 Y HN 0.100 nan 8.280 nan 0.000 0.512 150 D N 3.545 124.022 120.400 0.128 0.000 2.414 150 D HA 0.231 4.872 4.640 0.002 0.000 0.242 150 D C -0.401 175.953 176.300 0.090 0.000 1.129 150 D CA 0.511 54.560 54.000 0.082 0.000 0.885 150 D CB 1.146 41.978 40.800 0.054 0.000 1.198 150 D HN 0.372 nan 8.370 nan 0.000 0.437 151 I N 1.386 121.988 120.570 0.052 0.000 2.465 151 I HA 0.205 4.376 4.170 0.002 0.000 0.291 151 I C 0.142 176.241 176.117 -0.030 0.000 1.014 151 I CA -0.621 60.683 61.300 0.007 0.000 1.093 151 I CB 1.842 39.839 38.000 -0.006 0.000 1.267 151 I HN 0.054 nan 8.210 nan 0.000 0.431 152 E N 6.153 126.320 120.200 -0.055 0.000 2.187 152 E HA 0.547 4.898 4.350 0.002 0.000 0.268 152 E C -1.116 175.417 176.600 -0.111 0.000 0.896 152 E CA -0.778 55.580 56.400 -0.070 0.000 0.766 152 E CB 2.597 32.266 29.700 -0.052 0.000 1.142 152 E HN 0.318 nan 8.360 nan 0.000 0.408 153 I N 3.017 123.519 120.570 -0.114 0.000 2.362 153 I HA 0.184 4.355 4.170 0.002 0.000 0.289 153 I C -0.099 175.981 176.117 -0.062 0.000 0.994 153 I CA -0.850 60.373 61.300 -0.127 0.000 1.158 153 I CB 1.478 39.396 38.000 -0.137 0.000 1.315 153 I HN 0.297 nan 8.210 nan 0.000 0.451 154 V N 7.438 127.319 119.914 -0.056 0.000 2.352 154 V HA 0.078 4.199 4.120 0.002 0.000 0.253 154 V C 1.635 177.732 176.094 0.005 0.000 1.083 154 V CA -0.308 61.972 62.300 -0.034 0.000 0.993 154 V CB 0.316 32.108 31.823 -0.051 0.000 1.111 154 V HN 0.791 nan 8.190 nan 0.000 0.490 155 K N 6.408 126.822 120.400 0.023 0.000 2.044 155 K HA -0.130 4.191 4.320 0.002 0.000 0.210 155 K C -0.494 176.164 176.600 0.098 0.000 1.049 155 K CA 1.836 58.165 56.287 0.071 0.000 0.927 155 K CB -0.446 32.086 32.500 0.054 0.000 0.713 155 K HN 0.586 nan 8.250 nan 0.000 0.443 156 P HA 0.026 nan 4.420 nan 0.000 0.245 156 P C -0.314 176.994 177.300 0.013 0.000 1.212 156 P CA 0.774 63.897 63.100 0.039 0.000 0.774 156 P CB 0.412 32.123 31.700 0.018 0.000 0.999 157 A N -0.120 122.702 122.820 0.004 0.000 2.594 157 A HA 0.436 4.757 4.320 0.002 0.000 0.287 157 A C 0.461 178.031 177.584 -0.023 0.000 1.227 157 A CA -0.231 51.776 52.037 -0.050 0.000 0.952 157 A CB 0.006 18.952 19.000 -0.089 0.000 1.161 157 A HN 0.099 nan 8.150 nan 0.000 0.524 158 V N -4.023 115.932 119.914 0.068 0.000 2.876 158 V HA 1.002 5.123 4.120 0.002 0.000 0.312 158 V C -0.448 175.752 176.094 0.178 0.000 1.085 158 V CA -0.501 61.877 62.300 0.131 0.000 0.945 158 V CB 1.255 33.191 31.823 0.187 0.000 1.017 158 V HN 1.051 nan 8.190 nan 0.000 0.428 159 A N 2.044 124.950 122.820 0.143 0.000 2.594 159 A HA 0.926 5.247 4.320 0.002 0.000 0.295 159 A C -0.651 176.972 177.584 0.064 0.000 1.071 159 A CA -0.028 52.023 52.037 0.025 0.000 0.685 159 A CB 1.840 20.818 19.000 -0.037 0.000 1.285 159 A HN 1.717 nan 8.150 nan 0.000 0.405 160 S N -0.092 115.613 115.700 0.008 0.000 2.634 160 S HA 0.576 5.047 4.470 0.002 0.000 0.296 160 S C 0.833 175.339 174.600 -0.156 0.000 1.104 160 S CA -0.114 58.088 58.200 0.003 0.000 0.920 160 S CB 1.355 64.671 63.200 0.194 0.000 1.111 160 S HN 1.254 nan 8.310 nan 0.000 0.493 161 I N 1.434 121.770 120.570 -0.389 0.000 2.439 161 I HA 0.163 4.334 4.170 0.002 0.000 0.251 161 I C -0.279 175.544 176.117 -0.489 0.000 1.139 161 I CA 0.403 61.347 61.300 -0.594 0.000 1.438 161 I CB 0.054 37.477 38.000 -0.961 0.000 1.085 161 I HN 0.516 nan 8.210 nan 0.000 0.427 162 W N 2.300 123.610 121.300 0.016 0.000 2.314 162 W HA 0.335 4.996 4.660 0.002 0.000 0.310 162 W C -1.759 174.788 176.519 0.046 0.000 1.075 162 W CA -2.110 55.248 57.345 0.022 0.000 1.253 162 W CB 0.036 29.506 29.460 0.018 0.000 1.238 162 W HN -0.009 nan 8.180 nan 0.000 0.440 163 P HA -0.179 nan 4.420 nan 0.000 0.218 163 P C 1.032 178.460 177.300 0.214 0.000 1.149 163 P CA 1.759 64.963 63.100 0.173 0.000 0.817 163 P CB 0.463 32.224 31.700 0.101 0.000 0.785 164 E N -0.375 119.938 120.200 0.188 0.000 2.110 164 E HA -0.159 4.192 4.350 0.002 0.000 0.193 164 E C 1.840 178.537 176.600 0.163 0.000 0.988 164 E CA 0.938 57.424 56.400 0.144 0.000 0.804 164 E CB -0.319 29.434 29.700 0.088 0.000 0.745 164 E HN 0.235 nan 8.360 nan 0.000 0.458 165 N N -0.011 118.811 118.700 0.203 0.000 2.188 165 N HA -0.162 4.579 4.740 0.002 0.000 0.184 165 N C 1.589 177.242 175.510 0.239 0.000 1.018 165 N CA 0.854 54.023 53.050 0.197 0.000 0.858 165 N CB -0.445 38.196 38.487 0.256 0.000 0.989 165 N HN 0.300 nan 8.380 nan 0.000 0.426 166 H N 0.851 120.014 119.070 0.156 0.000 2.352 166 H HA -0.059 4.498 4.556 0.002 0.000 0.299 166 H C 1.221 176.581 175.328 0.054 0.000 1.097 166 H CA 1.323 57.432 56.048 0.103 0.000 1.311 166 H CB 0.463 30.280 29.762 0.092 0.000 1.377 166 H HN 0.175 nan 8.280 nan 0.000 0.504 167 Q N 0.061 119.912 119.800 0.085 0.000 2.079 167 Q HA -0.141 4.200 4.340 0.002 0.000 0.200 167 Q C 2.346 178.312 176.000 -0.057 0.000 0.974 167 Q CA 1.051 56.852 55.803 -0.005 0.000 0.840 167 Q CB -0.807 27.973 28.738 0.069 0.000 0.898 167 Q HN 0.488 nan 8.270 nan 0.000 0.430 168 F N 1.354 121.241 119.950 -0.105 0.000 2.095 168 F HA -0.207 4.321 4.527 0.002 0.000 0.298 168 F C 2.136 177.792 175.800 -0.241 0.000 1.104 168 F CA 1.630 59.550 58.000 -0.133 0.000 1.232 168 F CB -0.323 38.609 39.000 -0.113 0.000 0.987 168 F HN 0.043 nan 8.300 nan 0.000 0.475 169 A N 1.009 123.698 122.820 -0.218 0.000 1.877 169 A HA -0.132 4.189 4.320 0.002 0.000 0.216 169 A C 2.322 179.178 177.584 -1.214 0.000 1.186 169 A CA 1.833 53.463 52.037 -0.679 0.000 0.620 169 A CB -1.284 17.446 19.000 -0.450 0.000 0.822 169 A HN 0.518 nan 8.150 nan 0.000 0.443 170 L N -0.646 120.142 121.223 -0.726 0.000 2.013 170 L HA -0.200 4.141 4.340 0.002 0.000 0.212 170 L C 2.854 179.525 176.870 -0.332 0.000 1.073 170 L CA 1.321 55.907 54.840 -0.423 0.000 0.753 170 L CB -0.969 40.929 42.059 -0.269 0.000 0.890 170 L HN 0.518 nan 8.230 nan 0.000 0.432 171 G N -1.453 107.130 108.800 -0.362 0.000 2.418 171 G HA2 -0.343 3.618 3.960 0.002 0.000 0.217 171 G HA3 -0.343 3.618 3.960 0.002 0.000 0.217 171 G C 1.332 176.017 174.900 -0.359 0.000 1.158 171 G CA 1.096 46.013 45.100 -0.306 0.000 0.771 171 G HN 0.421 nan 8.290 nan 0.000 0.545 172 H N -0.193 118.469 119.070 -0.680 0.000 2.353 172 H HA -0.042 4.515 4.556 0.002 0.000 0.300 172 H C 2.288 177.463 175.328 -0.255 0.000 1.090 172 H CA 1.690 57.388 56.048 -0.584 0.000 1.327 172 H CB -0.156 29.128 29.762 -0.797 0.000 1.383 172 H HN 0.295 nan 8.280 nan 0.000 0.508 173 F N 0.896 120.775 119.950 -0.119 0.000 2.095 173 F HA -0.110 4.418 4.527 0.002 0.000 0.298 173 F C 2.626 178.341 175.800 -0.143 0.000 1.104 173 F CA 1.553 59.491 58.000 -0.103 0.000 1.232 173 F CB -0.933 38.032 39.000 -0.059 0.000 0.987 173 F HN 0.160 nan 8.300 nan 0.000 0.475 174 K N -0.016 120.410 120.400 0.043 0.000 2.001 174 K HA -0.118 4.203 4.320 0.002 0.000 0.208 174 K C 1.808 178.364 176.600 -0.074 0.000 1.048 174 K CA 1.515 57.791 56.287 -0.018 0.000 0.932 174 K CB -0.034 32.444 32.500 -0.036 0.000 0.715 174 K HN 0.099 nan 8.250 nan 0.000 0.437 175 N N -0.778 117.838 118.700 -0.140 0.000 2.395 175 N HA -0.031 4.710 4.740 0.002 0.000 0.175 175 N C 1.230 176.614 175.510 -0.209 0.000 1.029 175 N CA 1.122 54.080 53.050 -0.153 0.000 0.897 175 N CB 0.307 38.700 38.487 -0.157 0.000 0.991 175 N HN 0.165 nan 8.380 nan 0.000 0.441 176 T N 0.496 114.841 114.554 -0.350 0.000 3.038 176 T HA 0.293 4.644 4.350 0.002 0.000 0.244 176 T C 1.829 176.252 174.700 -0.461 0.000 1.016 176 T CA 0.066 61.886 62.100 -0.466 0.000 1.098 176 T CB 0.470 68.828 68.868 -0.851 0.000 0.954 176 T HN 0.017 nan 8.240 nan 0.000 0.469 177 L N 0.614 121.612 121.223 -0.375 0.000 2.529 177 L HA 0.323 4.664 4.340 0.002 0.000 0.223 177 L C 1.782 178.665 176.870 0.021 0.000 1.113 177 L CA 0.284 54.953 54.840 -0.284 0.000 0.861 177 L CB -0.410 41.594 42.059 -0.092 0.000 1.012 177 L HN 0.469 nan 8.230 nan 0.000 0.461 178 G N 1.255 110.048 108.800 -0.011 0.000 2.198 178 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 178 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 178 G C 0.411 175.336 174.900 0.041 0.000 1.025 178 G CA 0.257 45.377 45.100 0.033 0.000 0.769 178 G HN 0.513 nan 8.290 nan 0.000 0.507 179 A N -0.472 122.369 122.820 0.036 0.000 2.386 179 A HA 0.633 4.954 4.320 0.002 0.000 0.248 179 A C 0.699 178.279 177.584 -0.007 0.000 1.082 179 A CA 0.486 52.533 52.037 0.017 0.000 0.789 179 A CB 0.502 19.503 19.000 0.002 0.000 1.025 179 A HN 0.656 nan 8.150 nan 0.000 0.490 180 K N 2.296 122.677 120.400 -0.031 0.000 2.248 180 K HA 0.470 4.791 4.320 0.002 0.000 0.281 180 K C -1.108 175.447 176.600 -0.075 0.000 1.054 180 K CA -0.255 55.992 56.287 -0.065 0.000 0.903 180 K CB 0.279 32.739 32.500 -0.068 0.000 1.077 180 K HN 0.655 nan 8.250 nan 0.000 0.474 181 L N 5.707 126.875 121.223 -0.091 0.000 2.290 181 L HA 0.309 4.650 4.340 0.002 0.000 0.284 181 L C 0.077 176.879 176.870 -0.112 0.000 1.078 181 L CA -0.824 53.970 54.840 -0.076 0.000 0.815 181 L CB 0.988 43.016 42.059 -0.053 0.000 1.162 181 L HN 0.445 nan 8.230 nan 0.000 0.435 182 V N -0.788 119.079 119.914 -0.079 0.000 3.046 182 V HA 0.664 4.785 4.120 0.002 0.000 0.316 182 V C -0.630 175.436 176.094 -0.047 0.000 1.104 182 V CA -0.930 61.324 62.300 -0.077 0.000 1.006 182 V CB 2.079 33.862 31.823 -0.067 0.000 1.058 182 V HN 0.744 nan 8.190 nan 0.000 0.440 183 D N 1.031 121.409 120.400 -0.038 0.000 2.511 183 D HA 0.214 4.855 4.640 0.002 0.000 0.276 183 D C 1.057 177.343 176.300 -0.023 0.000 1.220 183 D CA 0.083 54.071 54.000 -0.020 0.000 1.077 183 D CB 0.306 41.102 40.800 -0.008 0.000 1.126 183 D HN 0.723 nan 8.370 nan 0.000 0.583 184 E N -0.243 119.947 120.200 -0.017 0.000 2.409 184 E HA -0.181 4.170 4.350 0.002 0.000 0.198 184 E C 0.110 176.697 176.600 -0.022 0.000 1.024 184 E CA 0.680 57.066 56.400 -0.024 0.000 0.861 184 E CB -0.520 29.168 29.700 -0.020 0.000 0.788 184 E HN 0.370 nan 8.360 nan 0.000 0.521 185 N N 0.973 119.665 118.700 -0.014 0.000 2.322 185 N HA 0.134 4.875 4.740 0.002 0.000 0.194 185 N C 0.482 175.984 175.510 -0.014 0.000 1.126 185 N CA 0.102 53.146 53.050 -0.010 0.000 0.845 185 N CB 0.399 38.886 38.487 -0.001 0.000 0.976 185 N HN 0.157 nan 8.380 nan 0.000 0.475 186 L N -0.153 121.056 121.223 -0.023 0.000 4.040 186 L HA -0.245 4.096 4.340 0.002 0.000 0.410 186 L C -0.728 176.127 176.870 -0.024 0.000 1.187 186 L CA 0.403 55.226 54.840 -0.028 0.000 0.956 186 L CB -1.656 40.388 42.059 -0.027 0.000 2.022 186 L HN 0.188 nan 8.230 nan 0.000 0.897 187 N N 1.067 119.755 118.700 -0.020 0.000 2.456 187 N HA 0.246 4.987 4.740 0.002 0.000 0.288 187 N C 0.098 175.576 175.510 -0.053 0.000 1.059 187 N CA -0.378 52.664 53.050 -0.014 0.000 0.946 187 N CB 1.438 39.933 38.487 0.013 0.000 1.150 187 N HN 0.213 nan 8.380 nan 0.000 0.479 188 E N 1.764 121.909 120.200 -0.091 0.000 2.452 188 E HA 0.041 4.392 4.350 0.002 0.000 0.261 188 E C -0.654 175.736 176.600 -0.349 0.000 0.987 188 E CA -0.053 56.188 56.400 -0.264 0.000 0.926 188 E CB 0.514 29.983 29.700 -0.387 0.000 0.934 188 E HN 0.368 nan 8.360 nan 0.000 0.452 189 L N 5.077 126.072 121.223 -0.381 0.000 2.309 189 L HA 0.422 4.763 4.340 0.002 0.000 0.282 189 L C -0.484 176.118 176.870 -0.446 0.000 1.036 189 L CA -0.608 54.074 54.840 -0.263 0.000 0.806 189 L CB 0.660 42.652 42.059 -0.111 0.000 1.220 189 L HN 0.539 nan 8.230 nan 0.000 0.429 190 F N 0.000 119.955 119.950 0.009 0.000 2.286 190 F HA 0.000 4.528 4.527 0.002 0.000 0.279 190 F CA 0.000 58.004 58.000 0.006 0.000 1.383 190 F CB 0.000 39.003 39.000 0.005 0.000 1.145 190 F HN 0.000 nan 8.300 nan 0.000 0.574