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 2zts_1_C DATA FIRST_RESID 8 DATA SEQUENCE PVRRVKSGIP GFDELIEGGF PEGTTVLLTG GTGTGKTTFA AQFIYKGAEE DATA SEQUENCE YGEPGVFVTL EERARDLRRE XASFGWDFEK YEKEGKIAIV DGVSSVVGLP DATA SEQUENCE SXXXXXXXXX FNVDNFLRYI YRVVKAINAK RLVIDSIPSI ALRLEEERKI DATA SEQUENCE REVLLKLNTI LLEXGVTTIL TTEAPXXXXG KLSRYGIEEF IARGVIVLDL DATA SEQUENCE QEKNIELKRY VLIRKXRETR HSXKKYPFEI GPNGIVVYP 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.293 177.300 -0.012 0.000 1.155 8 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 8 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 9 V N 3.063 122.970 119.914 -0.012 0.000 2.585 9 V HA 0.188 4.308 4.120 -0.000 0.000 0.296 9 V C 0.767 176.855 176.094 -0.010 0.000 1.035 9 V CA 0.155 62.451 62.300 -0.007 0.000 1.084 9 V CB 0.486 32.306 31.823 -0.004 0.000 0.953 9 V HN 0.484 nan 8.190 nan 0.000 0.483 10 R N 5.357 125.855 120.500 -0.004 0.000 2.389 10 R HA 0.415 4.755 4.340 -0.000 0.000 0.295 10 R C -0.176 176.124 176.300 -0.001 0.000 1.075 10 R CA 0.053 56.147 56.100 -0.009 0.000 1.005 10 R CB 0.510 30.807 30.300 -0.005 0.000 0.987 10 R HN 0.707 nan 8.270 nan 0.000 0.452 11 R N 2.259 122.747 120.500 -0.019 0.000 2.494 11 R HA 0.362 4.702 4.340 -0.000 0.000 0.305 11 R C -1.054 175.225 176.300 -0.035 0.000 0.959 11 R CA -0.864 55.225 56.100 -0.018 0.000 0.864 11 R CB 2.053 32.321 30.300 -0.053 0.000 1.159 11 R HN 0.277 nan 8.270 nan 0.000 0.446 12 V N 4.696 124.634 119.914 0.040 0.000 2.364 12 V HA 0.155 4.275 4.120 -0.000 0.000 0.272 12 V C 0.269 176.355 176.094 -0.014 0.000 1.036 12 V CA -0.751 61.581 62.300 0.054 0.000 0.880 12 V CB 1.055 33.023 31.823 0.242 0.000 0.991 12 V HN 0.527 nan 8.190 nan 0.000 0.460 13 K N 3.056 123.304 120.400 -0.254 0.000 2.412 13 K HA 0.101 4.421 4.320 -0.000 0.000 0.281 13 K C 1.435 177.976 176.600 -0.098 0.000 1.027 13 K CA 0.314 56.387 56.287 -0.358 0.000 0.989 13 K CB 1.134 33.093 32.500 -0.901 0.000 0.935 13 K HN 0.842 nan 8.250 nan 0.000 0.475 14 S N 1.790 117.485 115.700 -0.007 0.000 2.406 14 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 14 S C 1.405 176.134 174.600 0.215 0.000 1.020 14 S CA 0.757 59.077 58.200 0.200 0.000 0.965 14 S CB -0.190 63.037 63.200 0.045 0.000 0.798 14 S HN 0.896 nan 8.310 nan 0.000 0.488 15 G N 0.621 109.515 108.800 0.156 0.000 2.176 15 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.232 15 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.232 15 G C -0.082 174.783 174.900 -0.059 0.000 0.986 15 G CA 0.104 45.266 45.100 0.102 0.000 0.643 15 G HN 0.576 nan 8.290 nan 0.000 0.522 16 I N 2.230 122.736 120.570 -0.106 0.000 2.390 16 I HA 0.340 4.510 4.170 -0.000 0.000 0.283 16 I C -2.243 173.829 176.117 -0.074 0.000 1.016 16 I CA -2.452 58.729 61.300 -0.199 0.000 1.151 16 I CB 2.068 39.759 38.000 -0.514 0.000 1.293 16 I HN -0.183 nan 8.210 nan 0.000 0.458 17 P HA 0.085 nan 4.420 nan 0.000 0.265 17 P C 0.935 178.198 177.300 -0.062 0.000 1.193 17 P CA 0.686 63.759 63.100 -0.045 0.000 0.765 17 P CB 0.668 32.338 31.700 -0.049 0.000 0.823 18 G N 1.747 110.523 108.800 -0.041 0.000 2.217 18 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.246 18 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.246 18 G C 0.655 175.530 174.900 -0.042 0.000 0.990 18 G CA 0.170 45.240 45.100 -0.050 0.000 0.627 18 G HN 0.502 nan 8.290 nan 0.000 0.522 19 F N 1.585 121.423 119.950 -0.187 0.000 2.317 19 F HA 0.249 4.776 4.527 -0.000 0.000 0.290 19 F C 2.115 177.777 175.800 -0.230 0.000 1.075 19 F CA 1.424 59.295 58.000 -0.215 0.000 1.380 19 F CB 0.138 39.018 39.000 -0.201 0.000 1.093 19 F HN 0.060 nan 8.300 nan 0.000 0.524 20 D N 0.786 121.076 120.400 -0.184 0.000 2.149 20 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 20 D C 2.073 178.189 176.300 -0.307 0.000 0.990 20 D CA 1.456 55.286 54.000 -0.283 0.000 0.839 20 D CB -0.491 40.206 40.800 -0.171 0.000 0.948 20 D HN 0.530 nan 8.370 nan 0.000 0.460 21 E N 0.837 120.892 120.200 -0.243 0.000 2.331 21 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 21 E C 2.058 178.501 176.600 -0.261 0.000 1.008 21 E CA 0.503 56.782 56.400 -0.203 0.000 0.843 21 E CB -0.481 29.140 29.700 -0.133 0.000 0.761 21 E HN 0.383 nan 8.360 nan 0.000 0.507 22 L N 0.755 121.719 121.223 -0.432 0.000 2.418 22 L HA 0.151 4.491 4.340 -0.000 0.000 0.218 22 L C 1.901 178.573 176.870 -0.329 0.000 1.125 22 L CA 0.490 55.061 54.840 -0.450 0.000 0.835 22 L CB -0.285 41.339 42.059 -0.724 0.000 0.953 22 L HN 0.157 nan 8.230 nan 0.000 0.454 23 I N -4.045 116.311 120.570 -0.356 0.000 3.171 23 I HA 0.277 4.447 4.170 -0.000 0.000 0.329 23 I C -0.311 175.696 176.117 -0.182 0.000 1.522 23 I CA -0.431 60.725 61.300 -0.241 0.000 0.948 23 I CB 0.323 38.126 38.000 -0.328 0.000 1.527 23 I HN 0.015 nan 8.210 nan 0.000 0.547 24 E N 1.731 121.840 120.200 -0.152 0.000 2.440 24 E HA -0.251 4.099 4.350 -0.000 0.000 0.246 24 E C 1.221 177.749 176.600 -0.120 0.000 1.165 24 E CA 0.840 57.173 56.400 -0.112 0.000 0.726 24 E CB -1.487 28.165 29.700 -0.079 0.000 1.271 24 E HN 1.168 nan 8.360 nan 0.000 0.397 25 G N -1.789 106.916 108.800 -0.157 0.000 2.201 25 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.212 25 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.212 25 G C 0.459 175.244 174.900 -0.190 0.000 0.994 25 G CA 0.099 45.108 45.100 -0.151 0.000 0.644 25 G HN 1.308 nan 8.290 nan 0.000 0.508 26 G N -1.426 107.231 108.800 -0.238 0.000 2.368 26 G HA2 0.505 4.465 3.960 -0.000 0.000 0.302 26 G HA3 0.505 4.465 3.960 -0.000 0.000 0.302 26 G C -0.704 174.056 174.900 -0.234 0.000 1.329 26 G CA -0.325 44.593 45.100 -0.304 0.000 0.935 26 G HN 0.920 nan 8.290 nan 0.000 0.590 27 F N 1.210 121.182 119.950 0.036 0.000 2.456 27 F HA 0.443 4.970 4.527 -0.000 0.000 0.358 27 F C -1.552 174.260 175.800 0.019 0.000 1.095 27 F CA -1.772 56.250 58.000 0.038 0.000 1.216 27 F CB 0.671 39.707 39.000 0.061 0.000 1.125 27 F HN 0.056 nan 8.300 nan 0.000 0.549 28 P HA -0.093 nan 4.420 nan 0.000 0.262 28 P C -0.138 177.232 177.300 0.117 0.000 1.182 28 P CA 0.087 63.252 63.100 0.109 0.000 0.761 28 P CB 0.312 32.058 31.700 0.077 0.000 0.795 29 E N 2.625 122.873 120.200 0.081 0.000 2.529 29 E HA 0.107 4.457 4.350 -0.000 0.000 0.259 29 E C 1.227 177.857 176.600 0.050 0.000 0.966 29 E CA 1.029 57.470 56.400 0.067 0.000 0.937 29 E CB -0.445 29.277 29.700 0.037 0.000 0.923 29 E HN 0.769 nan 8.360 nan 0.000 0.468 30 G N 3.200 112.027 108.800 0.045 0.000 2.195 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 30 G C 0.320 175.230 174.900 0.017 0.000 0.984 30 G CA 0.250 45.366 45.100 0.028 0.000 0.633 30 G HN 0.624 nan 8.290 nan 0.000 0.525 31 T N 2.125 116.689 114.554 0.016 0.000 2.919 31 T HA 0.484 4.834 4.350 -0.000 0.000 0.302 31 T C 0.446 175.105 174.700 -0.067 0.000 1.031 31 T CA 0.796 62.889 62.100 -0.013 0.000 1.127 31 T CB 1.355 70.224 68.868 0.002 0.000 0.952 31 T HN 0.203 nan 8.240 nan 0.000 0.540 32 T N 3.500 118.017 114.554 -0.062 0.000 2.728 32 T HA 0.412 4.762 4.350 -0.000 0.000 0.296 32 T C -0.010 174.615 174.700 -0.125 0.000 0.940 32 T CA -0.511 61.534 62.100 -0.093 0.000 1.013 32 T CB 0.418 69.257 68.868 -0.047 0.000 0.912 32 T HN 0.321 nan 8.240 nan 0.000 0.484 33 V N 5.046 124.831 119.914 -0.215 0.000 2.398 33 V HA 0.382 4.502 4.120 -0.000 0.000 0.286 33 V C -0.091 175.891 176.094 -0.187 0.000 1.026 33 V CA -0.960 61.204 62.300 -0.226 0.000 0.868 33 V CB 1.516 33.087 31.823 -0.420 0.000 0.982 33 V HN 0.661 nan 8.190 nan 0.000 0.443 34 L N 6.223 127.370 121.223 -0.127 0.000 2.260 34 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 34 L C -0.532 176.257 176.870 -0.134 0.000 1.057 34 L CA -0.036 54.739 54.840 -0.109 0.000 0.811 34 L CB 1.019 43.033 42.059 -0.076 0.000 1.184 34 L HN 0.643 nan 8.230 nan 0.000 0.429 35 L N 5.489 126.614 121.223 -0.164 0.000 2.262 35 L HA 0.588 4.928 4.340 -0.000 0.000 0.288 35 L C -0.165 176.619 176.870 -0.144 0.000 1.035 35 L CA 0.514 55.224 54.840 -0.216 0.000 0.820 35 L CB 1.209 43.088 42.059 -0.300 0.000 1.204 35 L HN 0.721 nan 8.230 nan 0.000 0.424 36 T N 3.250 117.731 114.554 -0.122 0.000 2.907 36 T HA 0.943 5.293 4.350 -0.000 0.000 0.292 36 T C -0.532 174.137 174.700 -0.052 0.000 1.043 36 T CA -0.012 62.044 62.100 -0.073 0.000 1.003 36 T CB 1.375 70.207 68.868 -0.059 0.000 1.084 36 T HN 1.062 nan 8.240 nan 0.000 0.483 37 G N 0.870 109.654 108.800 -0.027 0.000 2.340 37 G HA2 0.478 4.438 3.960 -0.000 0.000 0.300 37 G HA3 0.478 4.438 3.960 -0.000 0.000 0.300 37 G C -0.161 174.742 174.900 0.004 0.000 1.488 37 G CA -0.175 44.925 45.100 0.001 0.000 0.878 37 G HN 0.954 nan 8.290 nan 0.000 0.618 38 G N -0.653 108.156 108.800 0.015 0.000 2.684 38 G HA2 0.504 4.464 3.960 -0.000 0.000 0.255 38 G HA3 0.504 4.464 3.960 -0.000 0.000 0.255 38 G C 0.548 175.461 174.900 0.021 0.000 1.219 38 G CA 0.468 45.575 45.100 0.011 0.000 0.901 38 G HN 1.036 nan 8.290 nan 0.000 0.548 39 T N 0.237 114.801 114.554 0.016 0.000 2.866 39 T HA 0.362 4.712 4.350 -0.000 0.000 0.293 39 T C 1.447 176.170 174.700 0.037 0.000 1.005 39 T CA 1.551 63.666 62.100 0.025 0.000 1.162 39 T CB 0.396 69.274 68.868 0.017 0.000 0.968 39 T HN 1.854 nan 8.240 nan 0.000 0.530 40 G N 2.895 111.728 108.800 0.055 0.000 2.132 40 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.234 40 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.234 40 G C 0.792 175.738 174.900 0.078 0.000 0.989 40 G CA 0.409 45.547 45.100 0.064 0.000 0.676 40 G HN 1.007 nan 8.290 nan 0.000 0.522 41 T N -2.534 112.075 114.554 0.092 0.000 3.107 41 T HA 0.462 4.812 4.350 -0.000 0.000 0.249 41 T C 2.019 176.861 174.700 0.235 0.000 1.096 41 T CA 1.400 63.575 62.100 0.125 0.000 1.012 41 T CB 0.571 69.506 68.868 0.112 0.000 0.977 41 T HN 2.130 nan 8.240 nan 0.000 0.527 42 G N 1.323 110.252 108.800 0.216 0.000 2.159 42 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.170 42 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.170 42 G C 0.735 175.773 174.900 0.230 0.000 1.007 42 G CA 0.120 45.389 45.100 0.281 0.000 0.672 42 G HN 0.469 nan 8.290 nan 0.000 0.507 43 K N -0.138 120.352 120.400 0.150 0.000 1.991 43 K HA -0.082 4.238 4.320 -0.000 0.000 0.212 43 K C 2.565 179.283 176.600 0.197 0.000 1.049 43 K CA 1.950 58.296 56.287 0.099 0.000 0.932 43 K CB -0.430 32.099 32.500 0.049 0.000 0.717 43 K HN 0.271 nan 8.250 nan 0.000 0.441 44 T N 0.938 115.626 114.554 0.223 0.000 2.665 44 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 44 T C 1.967 176.901 174.700 0.391 0.000 1.035 44 T CA 1.992 64.281 62.100 0.316 0.000 1.151 44 T CB -0.420 68.607 68.868 0.265 0.000 0.862 44 T HN 0.319 nan 8.240 nan 0.000 0.438 45 T N 1.418 116.183 114.554 0.352 0.000 2.652 45 T HA -0.064 4.286 4.350 -0.000 0.000 0.267 45 T C 1.537 176.455 174.700 0.364 0.000 1.039 45 T CA 1.271 63.596 62.100 0.376 0.000 1.153 45 T CB -0.599 68.445 68.868 0.292 0.000 0.863 45 T HN 0.406 nan 8.240 nan 0.000 0.428 46 F N 1.795 121.819 119.950 0.124 0.000 2.095 46 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 46 F C 2.487 178.345 175.800 0.098 0.000 1.104 46 F CA 1.251 59.260 58.000 0.015 0.000 1.232 46 F CB -0.369 38.565 39.000 -0.109 0.000 0.987 46 F HN 0.149 nan 8.300 nan 0.000 0.475 47 A N 0.092 123.212 122.820 0.500 0.000 1.933 47 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 47 A C 2.292 180.237 177.584 0.601 0.000 1.175 47 A CA 1.637 53.938 52.037 0.439 0.000 0.628 47 A CB -1.408 17.756 19.000 0.273 0.000 0.814 47 A HN 0.501 nan 8.150 nan 0.000 0.444 48 A N -1.062 122.151 122.820 0.655 0.000 1.897 48 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 48 A C 2.148 179.901 177.584 0.281 0.000 1.181 48 A CA 1.602 54.011 52.037 0.619 0.000 0.620 48 A CB -0.514 18.766 19.000 0.466 0.000 0.821 48 A HN 0.609 nan 8.150 nan 0.000 0.443 49 Q N -1.558 118.257 119.800 0.025 0.000 2.084 49 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 49 Q C 1.803 177.690 176.000 -0.188 0.000 0.978 49 Q CA 1.900 57.450 55.803 -0.422 0.000 0.844 49 Q CB -0.288 28.282 28.738 -0.280 0.000 0.898 49 Q HN 0.689 nan 8.270 nan 0.000 0.426 50 F N 0.572 120.437 119.950 -0.143 0.000 2.095 50 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 50 F C 1.697 177.486 175.800 -0.018 0.000 1.104 50 F CA 1.269 59.235 58.000 -0.056 0.000 1.232 50 F CB -0.171 38.853 39.000 0.040 0.000 0.987 50 F HN 0.087 nan 8.300 nan 0.000 0.475 51 I N -0.521 120.069 120.570 0.033 0.000 2.233 51 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 51 I C 2.318 178.295 176.117 -0.232 0.000 1.093 51 I CA 1.405 62.653 61.300 -0.087 0.000 1.380 51 I CB -1.691 36.487 38.000 0.296 0.000 1.067 51 I HN 0.246 nan 8.210 nan 0.000 0.413 52 Y N 2.320 122.376 120.300 -0.407 0.000 2.163 52 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 52 Y C 2.513 177.967 175.900 -0.743 0.000 1.136 52 Y CA 1.745 59.373 58.100 -0.785 0.000 1.147 52 Y CB -0.043 37.761 38.460 -1.093 0.000 0.987 52 Y HN -0.038 nan 8.280 nan 0.000 0.509 53 K N -0.011 120.031 120.400 -0.596 0.000 2.097 53 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 53 K C 2.357 178.677 176.600 -0.467 0.000 1.050 53 K CA 0.974 56.923 56.287 -0.562 0.000 0.938 53 K CB -1.210 31.083 32.500 -0.345 0.000 0.718 53 K HN 0.511 nan 8.250 nan 0.000 0.442 54 G N 1.475 110.076 108.800 -0.332 0.000 2.529 54 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 54 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 54 G C 1.704 176.408 174.900 -0.326 0.000 1.177 54 G CA 1.674 46.635 45.100 -0.231 0.000 0.773 54 G HN 0.403 nan 8.290 nan 0.000 0.573 55 A N 0.057 122.565 122.820 -0.520 0.000 1.872 55 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 55 A C 2.221 179.348 177.584 -0.761 0.000 1.187 55 A CA 1.963 53.646 52.037 -0.590 0.000 0.614 55 A CB -0.382 18.204 19.000 -0.689 0.000 0.826 55 A HN 0.447 nan 8.150 nan 0.000 0.442 56 E N -0.688 118.853 120.200 -1.098 0.000 2.076 56 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 56 E C 1.849 178.101 176.600 -0.580 0.000 0.979 56 E CA 0.985 56.779 56.400 -1.012 0.000 0.807 56 E CB -0.035 28.925 29.700 -1.234 0.000 0.761 56 E HN 0.695 nan 8.360 nan 0.000 0.454 57 E N -1.025 118.772 120.200 -0.672 0.000 2.166 57 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 57 E C 0.875 177.063 176.600 -0.687 0.000 0.967 57 E CA 0.375 56.333 56.400 -0.737 0.000 0.840 57 E CB 0.350 29.390 29.700 -1.100 0.000 0.795 57 E HN 0.297 nan 8.360 nan 0.000 0.470 58 Y N -0.893 119.279 120.300 -0.215 0.000 2.481 58 Y HA 0.325 4.875 4.550 -0.000 0.000 0.247 58 Y C 1.305 177.111 175.900 -0.157 0.000 1.151 58 Y CA 0.183 58.185 58.100 -0.162 0.000 1.238 58 Y CB 0.950 39.318 38.460 -0.153 0.000 1.179 58 Y HN 0.060 nan 8.280 nan 0.000 0.524 59 G N 0.883 109.620 108.800 -0.105 0.000 2.187 59 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.261 59 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.261 59 G C -0.131 174.721 174.900 -0.080 0.000 1.000 59 G CA 0.258 45.303 45.100 -0.092 0.000 0.718 59 G HN 0.462 nan 8.290 nan 0.000 0.519 60 E N 1.004 121.147 120.200 -0.095 0.000 2.200 60 E HA 0.385 4.735 4.350 -0.000 0.000 0.283 60 E C -2.483 174.034 176.600 -0.137 0.000 1.015 60 E CA -2.087 54.253 56.400 -0.100 0.000 0.819 60 E CB 1.339 30.979 29.700 -0.099 0.000 1.081 60 E HN 0.166 nan 8.360 nan 0.000 0.397 61 P HA 0.120 nan 4.420 nan 0.000 0.271 61 P C -0.400 176.839 177.300 -0.102 0.000 1.218 61 P CA -0.220 62.825 63.100 -0.092 0.000 0.780 61 P CB 0.897 32.561 31.700 -0.060 0.000 0.901 62 G N 0.649 109.401 108.800 -0.080 0.000 2.620 62 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 62 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 62 G C -1.636 173.288 174.900 0.040 0.000 1.347 62 G CA -0.558 44.511 45.100 -0.052 0.000 0.971 62 G HN 0.317 nan 8.290 nan 0.000 0.488 63 V N 1.656 121.604 119.914 0.056 0.000 2.384 63 V HA 0.439 4.559 4.120 -0.000 0.000 0.287 63 V C -0.961 175.244 176.094 0.185 0.000 1.020 63 V CA -0.614 61.748 62.300 0.103 0.000 0.850 63 V CB 1.301 33.137 31.823 0.021 0.000 0.987 63 V HN 0.645 nan 8.190 nan 0.000 0.436 64 F N 5.453 125.477 119.950 0.123 0.000 2.361 64 F HA 0.606 5.133 4.527 0.000 0.000 0.364 64 F C -0.069 175.807 175.800 0.127 0.000 1.120 64 F CA -0.491 57.596 58.000 0.145 0.000 1.102 64 F CB 1.196 40.308 39.000 0.187 0.000 1.183 64 F HN 0.280 nan 8.300 nan 0.000 0.476 65 V N 4.950 124.918 119.914 0.089 0.000 2.407 65 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 65 V C 0.041 176.263 176.094 0.214 0.000 1.037 65 V CA -0.376 62.035 62.300 0.187 0.000 0.900 65 V CB 1.429 33.321 31.823 0.114 0.000 0.983 65 V HN 0.760 nan 8.190 nan 0.000 0.459 66 T N 5.376 120.137 114.554 0.345 0.000 2.881 66 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 66 T C -0.304 174.535 174.700 0.231 0.000 1.000 66 T CA -0.379 61.907 62.100 0.309 0.000 0.978 66 T CB 1.209 70.337 68.868 0.433 0.000 0.997 66 T HN 0.310 nan 8.240 nan 0.000 0.443 67 L N 3.921 125.234 121.223 0.151 0.000 2.906 67 L HA 0.463 4.803 4.340 -0.000 0.000 0.255 67 L C 1.874 178.763 176.870 0.033 0.000 1.166 67 L CA 0.483 55.357 54.840 0.058 0.000 0.977 67 L CB 0.157 42.174 42.059 -0.071 0.000 1.313 67 L HN 0.729 nan 8.230 nan 0.000 0.549 68 E N 0.714 120.959 120.200 0.074 0.000 2.170 68 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 68 E C 0.357 176.991 176.600 0.058 0.000 0.981 68 E CA 0.402 56.839 56.400 0.061 0.000 0.830 68 E CB 0.903 30.656 29.700 0.089 0.000 0.775 68 E HN 0.638 nan 8.360 nan 0.000 0.470 69 E N 0.261 120.507 120.200 0.077 0.000 2.456 69 E HA 0.348 4.698 4.350 -0.000 0.000 0.278 69 E C -0.400 176.234 176.600 0.057 0.000 1.034 69 E CA -1.028 55.403 56.400 0.052 0.000 0.846 69 E CB 1.315 31.038 29.700 0.038 0.000 1.460 69 E HN -0.162 nan 8.360 nan 0.000 0.463 70 R N 0.076 120.596 120.500 0.034 0.000 2.549 70 R HA 0.587 4.927 4.340 -0.000 0.000 0.267 70 R C 0.632 176.943 176.300 0.017 0.000 1.045 70 R CA 0.145 56.268 56.100 0.039 0.000 1.115 70 R CB 0.912 31.233 30.300 0.035 0.000 1.121 70 R HN 0.657 nan 8.270 nan 0.000 0.543 71 A N 1.711 124.549 122.820 0.030 0.000 1.908 71 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 71 A C 2.199 179.762 177.584 -0.034 0.000 1.181 71 A CA 1.838 53.876 52.037 0.002 0.000 0.627 71 A CB -0.606 18.422 19.000 0.047 0.000 0.818 71 A HN 0.881 nan 8.150 nan 0.000 0.445 72 R N -0.739 119.755 120.500 -0.010 0.000 2.148 72 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 72 R C 0.835 177.111 176.300 -0.040 0.000 1.103 72 R CA 1.541 57.631 56.100 -0.017 0.000 0.983 72 R CB -0.620 29.679 30.300 -0.001 0.000 0.874 72 R HN 0.342 nan 8.270 nan 0.000 0.451 73 D N 1.414 121.788 120.400 -0.043 0.000 2.123 73 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 73 D C 1.958 178.199 176.300 -0.097 0.000 0.976 73 D CA 0.867 54.835 54.000 -0.053 0.000 0.831 73 D CB -0.142 40.639 40.800 -0.032 0.000 0.974 73 D HN 0.180 nan 8.370 nan 0.000 0.469 74 L N 1.223 122.359 121.223 -0.146 0.000 2.056 74 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 74 L C 2.219 178.894 176.870 -0.325 0.000 1.078 74 L CA 1.490 56.162 54.840 -0.279 0.000 0.749 74 L CB -0.168 41.634 42.059 -0.427 0.000 0.901 74 L HN -0.167 nan 8.230 nan 0.000 0.433 75 R N -0.667 119.692 120.500 -0.236 0.000 2.073 75 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 75 R C 2.466 178.730 176.300 -0.061 0.000 1.134 75 R CA 1.731 57.760 56.100 -0.118 0.000 0.952 75 R CB -0.584 29.712 30.300 -0.007 0.000 0.850 75 R HN 0.385 nan 8.270 nan 0.000 0.433 76 R N 1.627 122.086 120.500 -0.069 0.000 2.081 76 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 76 R C 0.383 176.619 176.300 -0.107 0.000 1.131 76 R CA 1.223 57.282 56.100 -0.068 0.000 0.960 76 R CB 0.019 30.283 30.300 -0.059 0.000 0.856 76 R HN 0.225 nan 8.270 nan 0.000 0.436 80 S N -0.275 115.209 115.700 -0.360 0.000 2.481 80 S HA 0.049 4.519 4.470 -0.000 0.000 0.231 80 S C 1.068 175.297 174.600 -0.619 0.000 0.996 80 S CA 1.370 59.287 58.200 -0.471 0.000 0.942 80 S CB -0.697 62.189 63.200 -0.522 0.000 0.768 80 S HN 0.362 nan 8.310 nan 0.000 0.520 81 F N 1.981 121.642 119.950 -0.482 0.000 2.765 81 F HA 0.452 4.979 4.527 -0.000 0.000 0.302 81 F C 1.955 177.358 175.800 -0.662 0.000 1.111 81 F CA -0.664 56.876 58.000 -0.766 0.000 1.359 81 F CB -0.505 37.521 39.000 -1.624 0.000 1.097 81 F HN 0.370 nan 8.300 nan 0.000 0.577 82 G N -1.183 107.468 108.800 -0.247 0.000 2.143 82 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.249 82 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.249 82 G C -0.240 174.704 174.900 0.073 0.000 0.981 82 G CA -0.419 44.644 45.100 -0.062 0.000 0.665 82 G HN 0.175 nan 8.290 nan 0.000 0.528 83 W N 0.952 122.181 121.300 -0.118 0.000 2.349 83 W HA 0.619 5.279 4.660 -0.000 0.000 0.309 83 W C -0.339 176.032 176.519 -0.247 0.000 1.083 83 W CA -1.808 55.202 57.345 -0.558 0.000 1.224 83 W CB 0.950 29.715 29.460 -1.158 0.000 1.256 83 W HN 0.072 nan 8.180 nan 0.000 0.461 84 D N 2.835 123.349 120.400 0.191 0.000 2.524 84 D HA 0.108 4.748 4.640 -0.000 0.000 0.222 84 D C 0.853 177.416 176.300 0.437 0.000 1.142 84 D CA -0.353 53.827 54.000 0.300 0.000 0.973 84 D CB -0.108 40.850 40.800 0.263 0.000 1.025 84 D HN 0.075 nan 8.370 nan 0.000 0.519 85 F N 1.556 121.661 119.950 0.258 0.000 2.134 85 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 85 F C 2.389 178.334 175.800 0.242 0.000 1.097 85 F CA 1.437 59.618 58.000 0.302 0.000 1.264 85 F CB -0.046 39.040 39.000 0.144 0.000 1.001 85 F HN 0.466 nan 8.300 nan 0.000 0.479 86 E N 0.548 120.937 120.200 0.316 0.000 2.153 86 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 86 E C 2.175 178.840 176.600 0.108 0.000 0.988 86 E CA 1.433 57.947 56.400 0.188 0.000 0.811 86 E CB -0.609 29.168 29.700 0.128 0.000 0.746 86 E HN 0.395 nan 8.360 nan 0.000 0.466 87 K N 0.277 120.716 120.400 0.065 0.000 2.044 87 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 87 K C 1.708 178.168 176.600 -0.232 0.000 1.049 87 K CA 1.843 58.056 56.287 -0.123 0.000 0.927 87 K CB -0.256 32.110 32.500 -0.223 0.000 0.713 87 K HN 0.264 nan 8.250 nan 0.000 0.443 88 Y N 0.978 121.294 120.300 0.026 0.000 2.395 88 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 88 Y C 2.088 177.991 175.900 0.005 0.000 1.123 88 Y CA 0.894 58.975 58.100 -0.031 0.000 1.227 88 Y CB 0.073 38.452 38.460 -0.134 0.000 1.012 88 Y HN 0.216 nan 8.280 nan 0.000 0.552 89 E N 0.495 120.793 120.200 0.164 0.000 2.077 89 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 89 E C 1.950 178.591 176.600 0.069 0.000 0.989 89 E CA 1.291 57.768 56.400 0.129 0.000 0.800 89 E CB -0.059 29.732 29.700 0.151 0.000 0.746 89 E HN 0.460 nan 8.360 nan 0.000 0.452 90 K N 0.795 121.216 120.400 0.036 0.000 2.097 90 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 90 K C 1.742 178.338 176.600 -0.006 0.000 1.050 90 K CA 0.946 57.239 56.287 0.010 0.000 0.938 90 K CB -0.109 32.386 32.500 -0.009 0.000 0.718 90 K HN 0.165 nan 8.250 nan 0.000 0.442 91 E N 0.216 120.400 120.200 -0.027 0.000 2.516 91 E HA -0.038 4.312 4.350 -0.000 0.000 0.199 91 E C 0.808 177.415 176.600 0.011 0.000 1.069 91 E CA 0.240 56.626 56.400 -0.023 0.000 0.876 91 E CB -0.132 29.534 29.700 -0.056 0.000 0.843 91 E HN 0.504 nan 8.360 nan 0.000 0.530 92 G N 1.730 110.546 108.800 0.027 0.000 2.180 92 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.263 92 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.263 92 G C 0.957 175.874 174.900 0.030 0.000 0.989 92 G CA 0.839 45.956 45.100 0.028 0.000 0.692 92 G HN 0.239 nan 8.290 nan 0.000 0.526 93 K N -0.793 119.640 120.400 0.055 0.000 2.361 93 K HA 0.323 4.643 4.320 -0.000 0.000 0.196 93 K C 1.002 177.613 176.600 0.018 0.000 1.039 93 K CA 0.534 56.840 56.287 0.033 0.000 1.001 93 K CB 0.733 33.270 32.500 0.061 0.000 0.795 93 K HN 0.518 nan 8.250 nan 0.000 0.495 94 I N 0.532 121.148 120.570 0.076 0.000 2.582 94 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 94 I C -1.043 175.155 176.117 0.135 0.000 1.066 94 I CA -0.987 60.375 61.300 0.104 0.000 1.053 94 I CB 2.223 40.316 38.000 0.156 0.000 1.241 94 I HN -0.172 nan 8.210 nan 0.000 0.421 95 A N 6.842 129.744 122.820 0.137 0.000 2.365 95 A HA 0.876 5.196 4.320 -0.000 0.000 0.318 95 A C -0.924 176.783 177.584 0.206 0.000 1.091 95 A CA -0.501 51.622 52.037 0.144 0.000 0.763 95 A CB 1.173 20.221 19.000 0.080 0.000 1.248 95 A HN 0.643 nan 8.150 nan 0.000 0.442 96 I N 2.046 122.739 120.570 0.205 0.000 2.362 96 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 96 I C -0.866 175.383 176.117 0.220 0.000 0.994 96 I CA -0.767 60.669 61.300 0.226 0.000 1.158 96 I CB 1.957 40.048 38.000 0.151 0.000 1.315 96 I HN 0.281 nan 8.210 nan 0.000 0.451 97 V N 5.651 125.720 119.914 0.258 0.000 2.334 97 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 97 V C 0.105 176.382 176.094 0.305 0.000 1.016 97 V CA -0.404 62.070 62.300 0.290 0.000 0.832 97 V CB 1.323 33.311 31.823 0.275 0.000 0.999 97 V HN 0.849 nan 8.190 nan 0.000 0.439 98 D N 2.863 123.421 120.400 0.264 0.000 2.431 98 D HA 0.111 4.751 4.640 -0.000 0.000 0.213 98 D C 0.944 177.380 176.300 0.227 0.000 1.130 98 D CA -0.019 54.120 54.000 0.231 0.000 0.834 98 D CB 0.712 41.608 40.800 0.160 0.000 0.985 98 D HN 0.503 nan 8.370 nan 0.000 0.504 99 G N 0.929 109.891 108.800 0.270 0.000 2.444 99 G HA2 0.336 4.296 3.960 -0.000 0.000 0.303 99 G HA3 0.336 4.296 3.960 -0.000 0.000 0.303 99 G C 1.147 176.123 174.900 0.126 0.000 1.032 99 G CA -0.471 44.736 45.100 0.177 0.000 1.137 99 G HN 0.032 nan 8.290 nan 0.000 0.430 100 V N 2.797 122.766 119.914 0.091 0.000 2.214 100 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 100 V C 2.112 178.230 176.094 0.039 0.000 1.051 100 V CA 2.240 64.572 62.300 0.053 0.000 1.003 100 V CB -0.718 31.134 31.823 0.049 0.000 0.635 100 V HN 0.808 nan 8.190 nan 0.000 0.447 101 S N 0.200 115.935 115.700 0.058 0.000 2.474 101 S HA 0.291 4.761 4.470 -0.000 0.000 0.276 101 S C 0.010 174.653 174.600 0.072 0.000 1.227 101 S CA -0.411 57.822 58.200 0.055 0.000 1.050 101 S CB 1.049 64.286 63.200 0.061 0.000 0.939 101 S HN 0.292 nan 8.310 nan 0.000 0.490 102 S N 2.674 118.394 115.700 0.035 0.000 2.558 102 S HA 0.120 4.590 4.470 -0.000 0.000 0.288 102 S C 0.474 175.171 174.600 0.161 0.000 1.318 102 S CA -0.586 57.655 58.200 0.068 0.000 1.056 102 S CB 0.128 63.341 63.200 0.022 0.000 0.853 102 S HN 0.674 nan 8.310 nan 0.000 0.505 103 V N 4.656 124.733 119.914 0.272 0.000 2.694 103 V HA -0.010 4.110 4.120 -0.000 0.000 0.306 103 V C 0.536 176.719 176.094 0.148 0.000 1.054 103 V CA -0.249 62.171 62.300 0.200 0.000 1.161 103 V CB 0.328 32.261 31.823 0.183 0.000 0.916 103 V HN 0.633 nan 8.190 nan 0.000 0.490 104 V N 5.261 125.239 119.914 0.106 0.000 2.540 104 V HA 0.377 4.497 4.120 -0.000 0.000 0.297 104 V C 1.430 177.568 176.094 0.073 0.000 1.024 104 V CA 1.507 63.854 62.300 0.080 0.000 1.105 104 V CB -0.006 31.855 31.823 0.064 0.000 0.938 104 V HN 1.343 nan 8.190 nan 0.000 0.482 105 G N 4.442 113.282 108.800 0.066 0.000 2.175 105 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 105 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 105 G C 0.038 174.979 174.900 0.068 0.000 0.982 105 G CA 0.113 45.246 45.100 0.055 0.000 0.641 105 G HN 0.677 nan 8.290 nan 0.000 0.527 106 L N 1.701 122.987 121.223 0.106 0.000 2.625 106 L HA 0.303 4.643 4.340 -0.000 0.000 0.255 106 L C -2.127 174.874 176.870 0.218 0.000 1.493 106 L CA -1.695 53.238 54.840 0.154 0.000 0.796 106 L CB 1.439 43.583 42.059 0.142 0.000 1.064 106 L HN -0.024 nan 8.230 nan 0.000 0.516 107 P HA 0.063 nan 4.420 nan 0.000 0.270 107 P C 0.535 177.868 177.300 0.056 0.000 1.223 107 P CA 0.674 63.822 63.100 0.079 0.000 0.785 107 P CB 1.427 33.157 31.700 0.049 0.000 0.923 119 N N 4.813 123.082 118.700 -0.719 0.000 2.564 119 N HA 0.437 5.177 4.740 -0.000 0.000 0.248 119 N C 0.360 175.534 175.510 -0.560 0.000 0.986 119 N CA -0.554 52.226 53.050 -0.450 0.000 0.921 119 N CB 1.626 39.965 38.487 -0.248 0.000 1.136 119 N HN 0.421 nan 8.380 nan 0.000 0.509 120 V N 2.871 122.613 119.914 -0.287 0.000 2.255 120 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 120 V C 1.406 177.531 176.094 0.052 0.000 1.051 120 V CA 1.759 64.035 62.300 -0.039 0.000 1.018 120 V CB -0.331 31.552 31.823 0.100 0.000 0.641 120 V HN 0.705 nan 8.190 nan 0.000 0.445 121 D N -0.228 120.178 120.400 0.008 0.000 2.117 121 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 121 D C 2.092 178.411 176.300 0.032 0.000 0.982 121 D CA 1.336 55.351 54.000 0.025 0.000 0.828 121 D CB -0.506 40.294 40.800 0.001 0.000 0.967 121 D HN 0.558 nan 8.370 nan 0.000 0.464 122 N N -0.261 118.440 118.700 0.002 0.000 2.069 122 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 122 N C 1.807 177.388 175.510 0.119 0.000 1.031 122 N CA 0.584 53.651 53.050 0.028 0.000 0.852 122 N CB -0.266 38.200 38.487 -0.035 0.000 1.018 122 N HN 0.113 nan 8.380 nan 0.000 0.423 123 F N 1.406 121.305 119.950 -0.086 0.000 2.063 123 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 123 F C 1.950 177.824 175.800 0.123 0.000 1.109 123 F CA 1.135 59.145 58.000 0.016 0.000 1.212 123 F CB -0.030 38.957 39.000 -0.021 0.000 0.973 123 F HN -0.017 nan 8.300 nan 0.000 0.480 124 L N 0.540 121.802 121.223 0.066 0.000 2.072 124 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 124 L C 2.463 179.332 176.870 -0.002 0.000 1.079 124 L CA 1.493 56.304 54.840 -0.048 0.000 0.752 124 L CB -1.400 40.688 42.059 0.048 0.000 0.906 124 L HN 0.110 nan 8.230 nan 0.000 0.436 125 R N -1.526 119.000 120.500 0.044 0.000 2.113 125 R HA -0.280 4.060 4.340 -0.000 0.000 0.244 125 R C 2.415 178.801 176.300 0.143 0.000 1.142 125 R CA 2.144 58.291 56.100 0.079 0.000 0.953 125 R CB -0.526 29.819 30.300 0.076 0.000 0.860 125 R HN 0.361 nan 8.270 nan 0.000 0.438 126 Y N 0.544 120.845 120.300 0.003 0.000 2.242 126 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 126 Y C 2.020 177.902 175.900 -0.031 0.000 1.137 126 Y CA 1.595 59.696 58.100 0.002 0.000 1.181 126 Y CB 0.012 38.482 38.460 0.017 0.000 0.989 126 Y HN 0.046 nan 8.280 nan 0.000 0.527 127 I N -0.986 119.486 120.570 -0.164 0.000 2.226 127 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 127 I C 2.114 178.142 176.117 -0.148 0.000 1.100 127 I CA 1.655 62.818 61.300 -0.229 0.000 1.374 127 I CB -0.609 37.232 38.000 -0.265 0.000 1.057 127 I HN 0.279 nan 8.210 nan 0.000 0.413 128 Y N 1.841 122.040 120.300 -0.168 0.000 2.145 128 Y HA -0.306 4.244 4.550 -0.000 0.000 0.286 128 Y C 2.849 178.669 175.900 -0.134 0.000 1.145 128 Y CA 1.852 59.880 58.100 -0.119 0.000 1.148 128 Y CB -0.267 38.148 38.460 -0.075 0.000 0.981 128 Y HN -0.036 nan 8.280 nan 0.000 0.507 129 R N -0.284 120.184 120.500 -0.055 0.000 2.091 129 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 129 R C 1.912 178.049 176.300 -0.272 0.000 1.136 129 R CA 2.096 58.110 56.100 -0.144 0.000 0.959 129 R CB -0.575 29.684 30.300 -0.070 0.000 0.856 129 R HN 0.370 nan 8.270 nan 0.000 0.437 130 V N 0.137 119.822 119.914 -0.381 0.000 2.488 130 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 130 V C 2.370 178.328 176.094 -0.226 0.000 1.046 130 V CA 1.204 63.303 62.300 -0.336 0.000 1.053 130 V CB 0.040 31.607 31.823 -0.427 0.000 0.679 130 V HN 0.183 nan 8.190 nan 0.000 0.458 131 V N -0.055 119.717 119.914 -0.237 0.000 2.287 131 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 131 V C 2.663 178.623 176.094 -0.223 0.000 1.053 131 V CA 1.833 64.012 62.300 -0.203 0.000 1.027 131 V CB -0.600 31.101 31.823 -0.203 0.000 0.646 131 V HN 0.459 nan 8.190 nan 0.000 0.447 132 K N 0.173 120.384 120.400 -0.314 0.000 2.057 132 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 132 K C 2.284 178.784 176.600 -0.168 0.000 1.050 132 K CA 1.526 57.644 56.287 -0.281 0.000 0.935 132 K CB -0.944 31.317 32.500 -0.400 0.000 0.715 132 K HN 0.467 nan 8.250 nan 0.000 0.439 133 A N 1.836 124.565 122.820 -0.151 0.000 1.940 133 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 133 A C 2.035 179.574 177.584 -0.075 0.000 1.176 133 A CA 1.684 53.664 52.037 -0.096 0.000 0.631 133 A CB -0.632 18.316 19.000 -0.086 0.000 0.814 133 A HN 0.465 nan 8.150 nan 0.000 0.446 134 I N -5.326 115.195 120.570 -0.082 0.000 3.875 134 I HA 0.246 4.416 4.170 -0.000 0.000 0.329 134 I C 0.441 176.521 176.117 -0.062 0.000 1.295 134 I CA 0.301 61.567 61.300 -0.057 0.000 1.129 134 I CB -0.163 37.812 38.000 -0.041 0.000 1.008 134 I HN 0.175 nan 8.210 nan 0.000 0.413 135 N N 2.375 121.027 118.700 -0.080 0.000 2.725 135 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 135 N C 0.147 175.613 175.510 -0.073 0.000 1.031 135 N CA 0.727 53.730 53.050 -0.077 0.000 0.720 135 N CB -1.042 37.410 38.487 -0.058 0.000 0.930 135 N HN 0.734 nan 8.380 nan 0.000 0.543 136 A N 0.466 123.237 122.820 -0.083 0.000 2.540 136 A HA 0.147 4.467 4.320 -0.000 0.000 0.239 136 A C 1.224 178.767 177.584 -0.068 0.000 1.061 136 A CA 0.584 52.577 52.037 -0.074 0.000 0.758 136 A CB 0.323 19.279 19.000 -0.074 0.000 0.991 136 A HN 0.480 nan 8.150 nan 0.000 0.502 137 K N 0.772 121.131 120.400 -0.069 0.000 2.353 137 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 137 K C 0.327 176.900 176.600 -0.046 0.000 1.031 137 K CA 0.485 56.739 56.287 -0.054 0.000 1.079 137 K CB 0.426 32.894 32.500 -0.055 0.000 0.857 137 K HN 0.676 nan 8.250 nan 0.000 0.535 138 R N 0.774 121.227 120.500 -0.077 0.000 2.686 138 R HA 0.481 4.821 4.340 -0.000 0.000 0.283 138 R C -1.736 174.569 176.300 0.009 0.000 0.978 138 R CA -0.960 55.094 56.100 -0.076 0.000 0.897 138 R CB 1.839 31.901 30.300 -0.398 0.000 1.192 138 R HN -0.129 nan 8.270 nan 0.000 0.457 139 L N 1.862 123.161 121.223 0.126 0.000 2.455 139 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 139 L C -1.721 175.200 176.870 0.085 0.000 0.968 139 L CA -0.666 54.217 54.840 0.071 0.000 0.827 139 L CB 2.492 44.562 42.059 0.018 0.000 1.317 139 L HN 0.374 nan 8.230 nan 0.000 0.407 140 V N 5.652 125.547 119.914 -0.032 0.000 2.709 140 V HA 0.559 4.679 4.120 -0.000 0.000 0.308 140 V C -0.489 175.454 176.094 -0.252 0.000 1.062 140 V CA -0.387 61.795 62.300 -0.198 0.000 0.901 140 V CB 2.079 33.614 31.823 -0.481 0.000 1.003 140 V HN 0.620 nan 8.190 nan 0.000 0.425 141 I N 3.463 123.928 120.570 -0.175 0.000 2.437 141 I HA 0.379 4.549 4.170 -0.000 0.000 0.279 141 I C -1.046 175.015 176.117 -0.093 0.000 1.028 141 I CA -0.260 60.992 61.300 -0.081 0.000 1.142 141 I CB 1.596 39.614 38.000 0.030 0.000 1.266 141 I HN 0.521 nan 8.210 nan 0.000 0.461 142 D N 5.559 125.888 120.400 -0.119 0.000 2.472 142 D HA 0.443 5.083 4.640 -0.000 0.000 0.234 142 D C -0.544 175.792 176.300 0.059 0.000 1.088 142 D CA 0.066 54.050 54.000 -0.028 0.000 0.882 142 D CB 0.951 41.745 40.800 -0.010 0.000 1.037 142 D HN 0.566 nan 8.370 nan 0.000 0.520 143 S N 1.927 117.657 115.700 0.051 0.000 2.625 143 S HA 0.407 4.877 4.470 -0.000 0.000 0.271 143 S C 1.182 175.809 174.600 0.045 0.000 1.161 143 S CA -0.818 57.404 58.200 0.036 0.000 0.820 143 S CB 0.668 63.890 63.200 0.036 0.000 1.137 143 S HN 0.201 nan 8.310 nan 0.000 0.470 144 I N 1.034 121.640 120.570 0.059 0.000 2.163 144 I HA -0.030 4.140 4.170 -0.000 0.000 0.243 144 I C -0.955 175.233 176.117 0.119 0.000 1.085 144 I CA 1.034 62.389 61.300 0.091 0.000 1.347 144 I CB -1.119 36.953 38.000 0.120 0.000 1.044 144 I HN 0.520 nan 8.210 nan 0.000 0.408 145 P HA -0.157 nan 4.420 nan 0.000 0.218 145 P C 1.774 179.103 177.300 0.048 0.000 1.148 145 P CA 1.741 64.937 63.100 0.161 0.000 0.822 145 P CB -0.159 31.580 31.700 0.064 0.000 0.784 146 S N -1.025 114.672 115.700 -0.004 0.000 2.383 146 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 146 S C 1.948 176.429 174.600 -0.198 0.000 1.026 146 S CA 0.989 59.147 58.200 -0.071 0.000 0.981 146 S CB -1.554 61.620 63.200 -0.043 0.000 0.818 146 S HN 0.064 nan 8.310 nan 0.000 0.472 147 I N 2.270 122.716 120.570 -0.207 0.000 2.163 147 I HA -0.077 4.093 4.170 -0.000 0.000 0.240 147 I C 3.148 179.074 176.117 -0.318 0.000 1.081 147 I CA 1.101 62.166 61.300 -0.391 0.000 1.353 147 I CB -0.764 37.109 38.000 -0.212 0.000 1.054 147 I HN 0.419 nan 8.210 nan 0.000 0.407 148 A N 1.070 123.800 122.820 -0.150 0.000 1.908 148 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 148 A C 2.269 179.789 177.584 -0.108 0.000 1.181 148 A CA 1.479 53.432 52.037 -0.141 0.000 0.627 148 A CB -0.974 17.935 19.000 -0.152 0.000 0.818 148 A HN 0.410 nan 8.150 nan 0.000 0.445 149 L N -1.401 119.781 121.223 -0.069 0.000 2.362 149 L HA -0.104 4.236 4.340 -0.000 0.000 0.219 149 L C 2.484 179.291 176.870 -0.105 0.000 1.134 149 L CA 0.928 55.736 54.840 -0.053 0.000 0.807 149 L CB -0.293 41.747 42.059 -0.031 0.000 0.927 149 L HN 0.322 nan 8.230 nan 0.000 0.447 150 R N -0.626 119.748 120.500 -0.211 0.000 2.317 150 R HA 0.191 4.531 4.340 -0.000 0.000 0.208 150 R C 0.290 176.514 176.300 -0.127 0.000 0.914 150 R CA -0.088 55.873 56.100 -0.232 0.000 1.060 150 R CB 0.121 30.129 30.300 -0.486 0.000 1.015 150 R HN 0.241 nan 8.270 nan 0.000 0.498 151 L N 0.383 121.545 121.223 -0.102 0.000 2.439 151 L HA 0.105 4.445 4.340 -0.000 0.000 0.261 151 L C 1.774 178.643 176.870 -0.000 0.000 1.153 151 L CA -0.229 54.606 54.840 -0.008 0.000 0.808 151 L CB 0.550 42.596 42.059 -0.023 0.000 1.126 151 L HN 0.041 nan 8.230 nan 0.000 0.460 152 E N 0.640 120.853 120.200 0.021 0.000 2.070 152 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 152 E C -0.066 176.534 176.600 -0.001 0.000 1.004 152 E CA 1.511 57.918 56.400 0.012 0.000 0.805 152 E CB 0.262 29.971 29.700 0.015 0.000 0.744 152 E HN 0.538 nan 8.360 nan 0.000 0.451 153 E N -0.262 119.933 120.200 -0.010 0.000 2.220 153 E HA 0.057 4.407 4.350 -0.000 0.000 0.256 153 E C -0.070 176.504 176.600 -0.043 0.000 0.881 153 E CA -0.171 56.218 56.400 -0.019 0.000 0.766 153 E CB 1.705 31.395 29.700 -0.016 0.000 1.187 153 E HN 0.140 nan 8.360 nan 0.000 0.419 154 E N 4.028 124.201 120.200 -0.045 0.000 2.085 154 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 154 E C 1.794 178.296 176.600 -0.163 0.000 0.994 154 E CA 1.396 57.748 56.400 -0.081 0.000 0.801 154 E CB 0.178 29.873 29.700 -0.009 0.000 0.743 154 E HN 0.468 nan 8.360 nan 0.000 0.453 155 R N 0.296 120.734 120.500 -0.104 0.000 2.293 155 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 155 R C 1.245 177.468 176.300 -0.129 0.000 1.091 155 R CA 0.885 56.911 56.100 -0.123 0.000 1.004 155 R CB -0.134 30.137 30.300 -0.048 0.000 0.865 155 R HN -0.032 nan 8.270 nan 0.000 0.469 156 K N 0.930 121.267 120.400 -0.104 0.000 2.555 156 K HA -0.054 4.266 4.320 -0.000 0.000 0.193 156 K C 1.579 178.118 176.600 -0.100 0.000 1.032 156 K CA 0.190 56.430 56.287 -0.077 0.000 1.004 156 K CB -0.246 32.230 32.500 -0.040 0.000 0.804 156 K HN 0.206 nan 8.250 nan 0.000 0.496 157 I N 1.962 122.416 120.570 -0.193 0.000 2.315 157 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 157 I C 2.424 178.460 176.117 -0.135 0.000 1.125 157 I CA 1.242 62.409 61.300 -0.221 0.000 1.392 157 I CB -0.237 37.451 38.000 -0.519 0.000 1.065 157 I HN 0.121 nan 8.210 nan 0.000 0.424 158 R N 0.374 120.800 120.500 -0.122 0.000 2.094 158 R HA -0.246 4.094 4.340 -0.000 0.000 0.239 158 R C 2.137 178.419 176.300 -0.029 0.000 1.137 158 R CA 2.233 58.298 56.100 -0.058 0.000 0.943 158 R CB -0.260 30.008 30.300 -0.053 0.000 0.850 158 R HN 0.359 nan 8.270 nan 0.000 0.433 159 E N -0.408 119.775 120.200 -0.028 0.000 2.106 159 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 159 E C 1.928 178.533 176.600 0.009 0.000 0.984 159 E CA 1.312 57.706 56.400 -0.009 0.000 0.806 159 E CB 0.049 29.743 29.700 -0.010 0.000 0.750 159 E HN 0.148 nan 8.360 nan 0.000 0.458 160 V N 0.824 120.745 119.914 0.011 0.000 2.407 160 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 160 V C 2.170 178.296 176.094 0.055 0.000 1.055 160 V CA 1.399 63.727 62.300 0.047 0.000 1.049 160 V CB -0.430 31.427 31.823 0.058 0.000 0.662 160 V HN 0.260 nan 8.190 nan 0.000 0.455 161 L N -0.849 120.395 121.223 0.035 0.000 2.083 161 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 161 L C 2.384 179.283 176.870 0.049 0.000 1.083 161 L CA 1.408 56.279 54.840 0.051 0.000 0.752 161 L CB -0.440 41.651 42.059 0.054 0.000 0.899 161 L HN 0.299 nan 8.230 nan 0.000 0.433 162 L N -0.508 120.736 121.223 0.034 0.000 2.056 162 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 162 L C 2.622 179.510 176.870 0.029 0.000 1.078 162 L CA 1.325 56.182 54.840 0.028 0.000 0.749 162 L CB -0.417 41.650 42.059 0.013 0.000 0.901 162 L HN 0.220 nan 8.230 nan 0.000 0.433 163 K N -0.185 120.234 120.400 0.032 0.000 2.097 163 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 163 K C 2.005 178.631 176.600 0.042 0.000 1.049 163 K CA 1.201 57.508 56.287 0.033 0.000 0.933 163 K CB -0.302 32.223 32.500 0.042 0.000 0.717 163 K HN 0.094 nan 8.250 nan 0.000 0.442 164 L N 1.995 123.254 121.223 0.061 0.000 2.046 164 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 164 L C 1.865 178.763 176.870 0.045 0.000 1.077 164 L CA 1.814 56.693 54.840 0.065 0.000 0.747 164 L CB -0.767 41.343 42.059 0.086 0.000 0.896 164 L HN 0.128 nan 8.230 nan 0.000 0.432 165 N N -0.902 117.824 118.700 0.043 0.000 2.104 165 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 165 N C 1.860 177.387 175.510 0.029 0.000 1.024 165 N CA 2.174 55.246 53.050 0.037 0.000 0.853 165 N CB -0.329 38.183 38.487 0.042 0.000 1.008 165 N HN 0.660 nan 8.380 nan 0.000 0.424 166 T N -1.164 113.403 114.554 0.022 0.000 2.746 166 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 166 T C 2.009 176.715 174.700 0.011 0.000 1.039 166 T CA 1.522 63.629 62.100 0.012 0.000 1.142 166 T CB -0.768 68.101 68.868 0.000 0.000 0.866 166 T HN 0.380 nan 8.240 nan 0.000 0.444 167 I N 0.363 120.941 120.570 0.013 0.000 2.439 167 I HA 0.148 4.318 4.170 -0.000 0.000 0.251 167 I C 2.257 178.410 176.117 0.060 0.000 1.139 167 I CA 0.836 62.151 61.300 0.025 0.000 1.438 167 I CB -0.892 37.118 38.000 0.017 0.000 1.085 167 I HN 0.170 nan 8.210 nan 0.000 0.427 168 L N -0.149 121.100 121.223 0.043 0.000 2.012 168 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 168 L C 2.578 179.470 176.870 0.036 0.000 1.073 168 L CA 1.147 56.008 54.840 0.036 0.000 0.748 168 L CB -0.839 41.233 42.059 0.022 0.000 0.891 168 L HN 0.312 nan 8.230 nan 0.000 0.431 169 L N -0.226 121.016 121.223 0.032 0.000 2.042 169 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 169 L C 1.588 178.481 176.870 0.038 0.000 1.076 169 L CA 1.321 56.179 54.840 0.029 0.000 0.749 169 L CB -0.723 41.350 42.059 0.024 0.000 0.893 169 L HN 0.243 nan 8.230 nan 0.000 0.432 173 V N -2.125 117.794 119.914 0.008 0.000 3.134 173 V HA 0.857 4.977 4.120 -0.000 0.000 0.313 173 V C 0.268 176.380 176.094 0.029 0.000 1.069 173 V CA -0.602 61.705 62.300 0.011 0.000 1.048 173 V CB 1.339 33.160 31.823 -0.003 0.000 1.119 173 V HN 0.034 nan 8.190 nan 0.000 0.461 174 T N 2.035 116.626 114.554 0.063 0.000 2.733 174 T HA 0.527 4.877 4.350 -0.000 0.000 0.294 174 T C -0.056 174.711 174.700 0.113 0.000 0.956 174 T CA 0.053 62.205 62.100 0.087 0.000 0.987 174 T CB 0.594 69.575 68.868 0.188 0.000 0.920 174 T HN 0.967 nan 8.240 nan 0.000 0.470 175 T N 4.108 118.643 114.554 -0.031 0.000 2.841 175 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 175 T C -0.078 174.479 174.700 -0.238 0.000 1.000 175 T CA -0.545 61.522 62.100 -0.055 0.000 0.977 175 T CB 0.980 69.820 68.868 -0.047 0.000 0.979 175 T HN 0.415 nan 8.240 nan 0.000 0.446 176 I N 3.553 123.975 120.570 -0.246 0.000 2.354 176 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 176 I C -0.599 175.420 176.117 -0.164 0.000 0.989 176 I CA -0.760 60.364 61.300 -0.293 0.000 1.188 176 I CB 1.152 38.935 38.000 -0.363 0.000 1.342 176 I HN 0.318 nan 8.210 nan 0.000 0.457 177 L N 5.739 126.880 121.223 -0.137 0.000 2.329 177 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 177 L C 0.199 177.021 176.870 -0.081 0.000 1.014 177 L CA -0.638 54.153 54.840 -0.082 0.000 0.814 177 L CB 1.920 43.953 42.059 -0.043 0.000 1.257 177 L HN 0.575 nan 8.230 nan 0.000 0.424 178 T N -1.401 113.120 114.554 -0.055 0.000 2.859 178 T HA 0.654 5.004 4.350 -0.000 0.000 0.281 178 T C -0.313 174.378 174.700 -0.015 0.000 1.005 178 T CA -0.602 61.471 62.100 -0.045 0.000 1.025 178 T CB 2.168 71.020 68.868 -0.025 0.000 0.977 178 T HN 0.608 nan 8.240 nan 0.000 0.458 179 T N 0.716 115.256 114.554 -0.023 0.000 2.864 179 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 179 T C -1.965 172.715 174.700 -0.033 0.000 1.166 179 T CA -0.693 61.399 62.100 -0.014 0.000 1.007 179 T CB 2.062 70.929 68.868 -0.002 0.000 1.219 179 T HN 0.897 nan 8.240 nan 0.000 0.506 180 E N 1.036 121.206 120.200 -0.051 0.000 2.283 180 E HA 0.662 5.012 4.350 -0.000 0.000 0.258 180 E C -1.370 175.180 176.600 -0.083 0.000 0.893 180 E CA -0.735 55.635 56.400 -0.051 0.000 0.798 180 E CB 1.206 30.887 29.700 -0.031 0.000 1.242 180 E HN 0.815 nan 8.360 nan 0.000 0.414 181 A N 4.582 127.362 122.820 -0.067 0.000 2.423 181 A HA 0.797 5.117 4.320 -0.000 0.000 0.304 181 A C -2.518 175.045 177.584 -0.035 0.000 1.104 181 A CA -1.373 50.625 52.037 -0.065 0.000 0.757 181 A CB 0.948 19.906 19.000 -0.069 0.000 1.313 181 A HN 0.563 nan 8.150 nan 0.000 0.423 188 K N 1.251 121.645 120.400 -0.010 0.000 2.472 188 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 188 K C 0.960 177.548 176.600 -0.020 0.000 1.028 188 K CA -0.303 55.977 56.287 -0.013 0.000 1.045 188 K CB 1.739 34.226 32.500 -0.021 0.000 0.902 188 K HN 0.196 nan 8.250 nan 0.000 0.478 189 L N 2.792 124.003 121.223 -0.021 0.000 2.156 189 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 189 L C 0.769 177.617 176.870 -0.036 0.000 1.095 189 L CA 1.416 56.237 54.840 -0.031 0.000 0.770 189 L CB -0.028 42.006 42.059 -0.042 0.000 0.914 189 L HN 0.731 nan 8.230 nan 0.000 0.439 190 S N -2.951 112.728 115.700 -0.034 0.000 2.697 190 S HA 0.376 4.846 4.470 -0.000 0.000 0.289 190 S C 0.782 175.327 174.600 -0.093 0.000 1.149 190 S CA -0.622 57.550 58.200 -0.046 0.000 0.850 190 S CB 1.598 64.793 63.200 -0.008 0.000 1.151 190 S HN 0.117 nan 8.310 nan 0.000 0.491 191 R N -0.717 119.674 120.500 -0.182 0.000 2.066 191 R HA 0.025 4.365 4.340 -0.000 0.000 0.232 191 R C 0.972 176.990 176.300 -0.471 0.000 1.131 191 R CA 1.631 57.490 56.100 -0.401 0.000 0.955 191 R CB -0.397 29.500 30.300 -0.671 0.000 0.851 191 R HN 0.785 nan 8.270 nan 0.000 0.432 192 Y N -1.509 118.807 120.300 0.027 0.000 2.481 192 Y HA 0.342 4.892 4.550 -0.000 0.000 0.258 192 Y C 1.391 177.325 175.900 0.057 0.000 1.103 192 Y CA 0.374 58.495 58.100 0.035 0.000 1.287 192 Y CB 0.953 39.433 38.460 0.033 0.000 1.108 192 Y HN 0.369 nan 8.280 nan 0.000 0.529 193 G N 0.399 109.302 108.800 0.172 0.000 2.143 193 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 193 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 193 G C 0.679 175.764 174.900 0.309 0.000 0.981 193 G CA 0.842 46.057 45.100 0.191 0.000 0.665 193 G HN 0.444 nan 8.290 nan 0.000 0.528 194 I N -1.117 119.633 120.570 0.301 0.000 4.398 194 I HA 0.164 4.334 4.170 -0.000 0.000 0.310 194 I C 2.223 178.537 176.117 0.328 0.000 1.232 194 I CA 0.478 61.992 61.300 0.357 0.000 1.312 194 I CB -0.038 38.081 38.000 0.198 0.000 1.347 194 I HN 0.059 nan 8.210 nan 0.000 0.454 195 E N 2.044 122.368 120.200 0.205 0.000 2.097 195 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 195 E C 1.927 178.565 176.600 0.063 0.000 1.000 195 E CA 1.830 58.306 56.400 0.127 0.000 0.804 195 E CB -0.225 29.532 29.700 0.095 0.000 0.740 195 E HN 0.514 nan 8.360 nan 0.000 0.454 196 E N 0.490 120.680 120.200 -0.016 0.000 2.265 196 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 196 E C 1.512 177.951 176.600 -0.268 0.000 0.996 196 E CA 0.922 57.217 56.400 -0.175 0.000 0.832 196 E CB -0.456 29.068 29.700 -0.293 0.000 0.756 196 E HN 0.365 nan 8.360 nan 0.000 0.491 197 F N 1.672 121.634 119.950 0.020 0.000 2.699 197 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 197 F C 2.171 177.979 175.800 0.015 0.000 1.154 197 F CA 0.728 58.738 58.000 0.018 0.000 1.457 197 F CB -0.255 38.756 39.000 0.019 0.000 1.106 197 F HN 0.080 nan 8.300 nan 0.000 0.585 198 I N -2.782 117.865 120.570 0.128 0.000 3.974 198 I HA 0.589 4.759 4.170 -0.000 0.000 0.334 198 I C 0.312 176.447 176.117 0.029 0.000 1.437 198 I CA -0.358 60.990 61.300 0.080 0.000 1.113 198 I CB -0.172 37.875 38.000 0.078 0.000 1.063 198 I HN -0.119 nan 8.210 nan 0.000 0.400 199 A N 1.290 124.109 122.820 -0.000 0.000 2.386 199 A HA 0.737 5.057 4.320 -0.000 0.000 0.311 199 A C 0.447 178.014 177.584 -0.028 0.000 1.068 199 A CA -0.770 51.251 52.037 -0.027 0.000 0.743 199 A CB 1.231 20.202 19.000 -0.048 0.000 1.258 199 A HN 0.241 nan 8.150 nan 0.000 0.429 200 R N 1.278 121.766 120.500 -0.020 0.000 2.397 200 R HA 0.207 4.547 4.340 -0.000 0.000 0.241 200 R C 0.506 176.813 176.300 0.012 0.000 0.914 200 R CA 0.724 56.823 56.100 -0.003 0.000 1.071 200 R CB 0.850 31.154 30.300 0.008 0.000 1.116 200 R HN 0.750 nan 8.270 nan 0.000 0.524 201 G N 0.163 108.961 108.800 -0.002 0.000 2.638 201 G HA2 0.522 4.482 3.960 -0.000 0.000 0.302 201 G HA3 0.522 4.482 3.960 -0.000 0.000 0.302 201 G C -1.315 173.578 174.900 -0.011 0.000 1.365 201 G CA -0.278 44.839 45.100 0.028 0.000 0.987 201 G HN -0.083 nan 8.290 nan 0.000 0.495 202 V N 2.253 122.168 119.914 0.001 0.000 2.623 202 V HA 0.500 4.620 4.120 -0.000 0.000 0.304 202 V C -0.532 175.546 176.094 -0.028 0.000 1.054 202 V CA -0.541 61.739 62.300 -0.034 0.000 0.882 202 V CB 1.626 33.420 31.823 -0.048 0.000 1.002 202 V HN 0.681 nan 8.190 nan 0.000 0.424 203 I N 4.607 125.145 120.570 -0.053 0.000 2.406 203 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 203 I C -0.632 175.428 176.117 -0.096 0.000 0.999 203 I CA -0.926 60.340 61.300 -0.058 0.000 1.124 203 I CB 2.190 40.128 38.000 -0.104 0.000 1.289 203 I HN 0.285 nan 8.210 nan 0.000 0.441 204 V N 7.008 126.897 119.914 -0.042 0.000 2.398 204 V HA 0.437 4.557 4.120 -0.000 0.000 0.286 204 V C 0.028 176.143 176.094 0.034 0.000 1.026 204 V CA -0.585 61.705 62.300 -0.015 0.000 0.868 204 V CB 1.615 33.446 31.823 0.014 0.000 0.982 204 V HN 0.468 nan 8.190 nan 0.000 0.443 205 L N 4.197 125.443 121.223 0.039 0.000 2.307 205 L HA 0.710 5.050 4.340 -0.000 0.000 0.284 205 L C -0.669 176.298 176.870 0.162 0.000 1.023 205 L CA -0.210 54.731 54.840 0.169 0.000 0.810 205 L CB 1.789 43.933 42.059 0.141 0.000 1.231 205 L HN 0.600 nan 8.230 nan 0.000 0.423 206 D N 2.395 122.923 120.400 0.213 0.000 2.570 206 D HA 0.587 5.227 4.640 -0.000 0.000 0.244 206 D C -1.331 175.044 176.300 0.124 0.000 1.178 206 D CA -0.335 53.755 54.000 0.150 0.000 0.881 206 D CB 2.539 43.434 40.800 0.158 0.000 1.453 206 D HN 0.245 nan 8.370 nan 0.000 0.447 207 L N 2.104 123.382 121.223 0.092 0.000 2.342 207 L HA 0.407 4.747 4.340 -0.000 0.000 0.276 207 L C 0.115 177.053 176.870 0.113 0.000 0.997 207 L CA -0.579 54.298 54.840 0.063 0.000 0.838 207 L CB 1.762 43.831 42.059 0.016 0.000 1.224 207 L HN 0.211 nan 8.230 nan 0.000 0.416 208 Q N 2.093 122.019 119.800 0.210 0.000 2.227 208 Q HA 0.323 4.663 4.340 -0.000 0.000 0.245 208 Q C -0.701 175.371 176.000 0.120 0.000 0.926 208 Q CA -0.589 55.323 55.803 0.182 0.000 0.895 208 Q CB 2.168 31.061 28.738 0.259 0.000 1.230 208 Q HN 0.472 nan 8.270 nan 0.000 0.450 209 E N 2.388 122.630 120.200 0.071 0.000 2.046 209 E HA 0.243 4.593 4.350 -0.000 0.000 0.279 209 E C -1.066 175.561 176.600 0.045 0.000 0.989 209 E CA -0.063 56.364 56.400 0.045 0.000 0.798 209 E CB 0.809 30.524 29.700 0.025 0.000 1.086 209 E HN 0.184 nan 8.360 nan 0.000 0.399 210 K N 2.980 123.407 120.400 0.046 0.000 2.670 210 K HA 0.162 4.482 4.320 -0.000 0.000 0.274 210 K C -0.096 176.519 176.600 0.026 0.000 1.068 210 K CA -0.075 56.235 56.287 0.039 0.000 0.967 210 K CB 0.599 33.136 32.500 0.062 0.000 1.297 210 K HN 0.513 nan 8.250 nan 0.000 0.477 211 N N 3.027 121.736 118.700 0.015 0.000 2.397 211 N HA 0.065 4.805 4.740 -0.000 0.000 0.190 211 N C 1.218 176.732 175.510 0.007 0.000 1.099 211 N CA 0.158 53.215 53.050 0.011 0.000 0.876 211 N CB 0.548 39.039 38.487 0.008 0.000 1.143 211 N HN 0.451 nan 8.380 nan 0.000 0.468 212 I N -1.404 119.169 120.570 0.005 0.000 4.009 212 I HA 0.379 4.549 4.170 -0.000 0.000 0.331 212 I C -0.283 175.834 176.117 0.000 0.000 1.462 212 I CA -0.368 60.934 61.300 0.002 0.000 1.117 212 I CB 0.346 38.346 38.000 -0.000 0.000 1.091 212 I HN -0.090 nan 8.210 nan 0.000 0.410 213 E N 1.868 122.069 120.200 0.002 0.000 2.234 213 E HA 0.562 4.912 4.350 -0.000 0.000 0.266 213 E C -1.300 175.300 176.600 -0.001 0.000 0.877 213 E CA -0.747 55.650 56.400 -0.005 0.000 0.758 213 E CB 1.833 31.527 29.700 -0.010 0.000 1.170 213 E HN 0.364 nan 8.360 nan 0.000 0.415 214 L N 4.423 125.639 121.223 -0.012 0.000 2.260 214 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 214 L C 0.013 176.845 176.870 -0.062 0.000 1.057 214 L CA -0.476 54.356 54.840 -0.014 0.000 0.811 214 L CB 0.801 42.851 42.059 -0.015 0.000 1.184 214 L HN 0.446 nan 8.230 nan 0.000 0.429 215 K N 3.503 123.854 120.400 -0.082 0.000 2.156 215 K HA 0.518 4.838 4.320 -0.000 0.000 0.250 215 K C -0.548 175.790 176.600 -0.436 0.000 0.955 215 K CA -0.645 55.483 56.287 -0.264 0.000 0.855 215 K CB 1.215 33.524 32.500 -0.318 0.000 1.101 215 K HN 0.413 nan 8.250 nan 0.000 0.434 216 R N 2.509 122.649 120.500 -0.600 0.000 2.357 216 R HA 0.259 4.599 4.340 -0.000 0.000 0.296 216 R C -0.970 174.860 176.300 -0.783 0.000 1.052 216 R CA -0.440 55.219 56.100 -0.735 0.000 0.988 216 R CB 0.574 30.131 30.300 -1.238 0.000 1.025 216 R HN 0.481 nan 8.270 nan 0.000 0.469 217 Y N 0.363 120.618 120.300 -0.075 0.000 2.462 217 Y HA 0.402 4.952 4.550 -0.000 0.000 0.346 217 Y C -0.188 175.991 175.900 0.464 0.000 0.976 217 Y CA -0.926 57.299 58.100 0.209 0.000 1.044 217 Y CB 2.134 40.668 38.460 0.123 0.000 1.230 217 Y HN 0.261 nan 8.280 nan 0.000 0.455 218 V N 4.990 125.321 119.914 0.695 0.000 2.628 218 V HA 0.775 4.895 4.120 -0.000 0.000 0.306 218 V C -1.733 174.587 176.094 0.376 0.000 1.045 218 V CA -0.760 61.811 62.300 0.451 0.000 0.905 218 V CB 1.774 33.774 31.823 0.294 0.000 0.997 218 V HN 0.655 nan 8.190 nan 0.000 0.436 219 L N 6.571 127.935 121.223 0.236 0.000 2.436 219 L HA 0.670 5.010 4.340 -0.000 0.000 0.268 219 L C -0.991 175.921 176.870 0.071 0.000 0.974 219 L CA -0.079 54.862 54.840 0.168 0.000 0.826 219 L CB 1.951 44.073 42.059 0.105 0.000 1.291 219 L HN 0.653 nan 8.230 nan 0.000 0.406 220 I N 4.846 125.410 120.570 -0.011 0.000 2.301 220 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 220 I C 0.997 176.907 176.117 -0.344 0.000 1.046 220 I CA -0.253 60.935 61.300 -0.188 0.000 1.282 220 I CB 1.056 38.847 38.000 -0.347 0.000 1.409 220 I HN 0.696 nan 8.210 nan 0.000 0.484 221 R N 6.128 126.517 120.500 -0.185 0.000 2.112 221 R HA 0.233 4.573 4.340 -0.000 0.000 0.216 221 R C 0.362 176.643 176.300 -0.031 0.000 1.080 221 R CA 1.310 57.351 56.100 -0.099 0.000 0.996 221 R CB 0.219 30.493 30.300 -0.044 0.000 0.902 221 R HN 0.621 nan 8.270 nan 0.000 0.449 225 E N -0.277 119.915 120.200 -0.013 0.000 2.722 225 E HA -0.194 4.156 4.350 -0.000 0.000 0.265 225 E C -1.017 175.562 176.600 -0.035 0.000 1.081 225 E CA 1.614 58.002 56.400 -0.019 0.000 0.781 225 E CB -1.107 28.592 29.700 -0.001 0.000 1.372 225 E HN 0.702 nan 8.360 nan 0.000 0.423 226 T N -0.077 114.435 114.554 -0.070 0.000 2.971 226 T HA 0.356 4.706 4.350 -0.000 0.000 0.304 226 T C -0.382 174.202 174.700 -0.194 0.000 1.038 226 T CA -0.846 61.199 62.100 -0.092 0.000 1.007 226 T CB 1.729 70.573 68.868 -0.039 0.000 1.055 226 T HN 0.142 nan 8.240 nan 0.000 0.451 227 R N 2.965 123.375 120.500 -0.149 0.000 2.612 227 R HA 0.236 4.576 4.340 -0.000 0.000 0.273 227 R C -0.024 176.207 176.300 -0.115 0.000 1.376 227 R CA -0.464 55.539 56.100 -0.162 0.000 1.171 227 R CB -0.468 29.780 30.300 -0.086 0.000 1.151 227 R HN 0.725 nan 8.270 nan 0.000 0.560 228 H N 0.144 119.192 119.070 -0.037 0.000 2.482 228 H HA 0.320 4.876 4.556 -0.000 0.000 0.344 228 H C 0.237 175.552 175.328 -0.022 0.000 1.151 228 H CA -1.054 54.959 56.048 -0.058 0.000 1.300 228 H CB 1.051 30.774 29.762 -0.065 0.000 1.494 228 H HN 0.293 nan 8.280 nan 0.000 0.542 232 K N 1.584 121.917 120.400 -0.111 0.000 2.298 232 K HA 0.271 4.590 4.320 -0.000 0.000 0.280 232 K C -1.035 175.532 176.600 -0.055 0.000 1.032 232 K CA 0.041 56.328 56.287 0.000 0.000 0.958 232 K CB 0.400 32.817 32.500 -0.137 0.000 0.978 232 K HN 0.391 nan 8.250 nan 0.000 0.472 233 Y N 3.189 123.670 120.300 0.301 0.000 2.350 233 Y HA 0.223 4.773 4.550 -0.000 0.000 0.338 233 Y C -1.948 174.231 175.900 0.465 0.000 0.961 233 Y CA -2.471 55.831 58.100 0.336 0.000 1.100 233 Y CB 1.529 40.145 38.460 0.260 0.000 1.179 233 Y HN 0.503 nan 8.280 nan 0.000 0.454 234 P HA 0.085 nan 4.420 nan 0.000 0.269 234 P C -0.964 176.589 177.300 0.421 0.000 1.209 234 P CA 0.321 63.560 63.100 0.232 0.000 0.776 234 P CB 0.663 32.459 31.700 0.159 0.000 0.876 235 F N -1.164 118.849 119.950 0.106 0.000 2.662 235 F HA 0.708 5.235 4.527 -0.000 0.000 0.312 235 F C -1.082 174.801 175.800 0.138 0.000 1.113 235 F CA -1.229 56.869 58.000 0.164 0.000 0.951 235 F CB 1.701 40.765 39.000 0.107 0.000 1.344 235 F HN 0.189 nan 8.300 nan 0.000 0.462 236 E N 1.643 122.088 120.200 0.408 0.000 2.288 236 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 236 E C -1.282 175.503 176.600 0.308 0.000 0.885 236 E CA -1.015 55.531 56.400 0.243 0.000 0.767 236 E CB 2.964 32.843 29.700 0.298 0.000 1.220 236 E HN 0.611 nan 8.360 nan 0.000 0.427 237 I N 2.624 123.316 120.570 0.203 0.000 2.287 237 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 237 I C 0.582 176.786 176.117 0.145 0.000 1.069 237 I CA -0.246 61.156 61.300 0.171 0.000 1.237 237 I CB 0.785 38.905 38.000 0.201 0.000 1.418 237 I HN 0.448 nan 8.210 nan 0.000 0.481 238 G N 6.626 115.489 108.800 0.105 0.000 2.705 238 G HA2 0.437 4.397 3.960 -0.000 0.000 0.299 238 G HA3 0.437 4.397 3.960 -0.000 0.000 0.299 238 G C -1.728 173.270 174.900 0.163 0.000 1.315 238 G CA -1.026 44.147 45.100 0.120 0.000 1.045 238 G HN 0.361 nan 8.290 nan 0.000 0.517 239 P HA -0.065 nan 4.420 nan 0.000 0.225 239 P C 0.335 177.707 177.300 0.120 0.000 1.148 239 P CA 0.959 64.133 63.100 0.123 0.000 0.779 239 P CB 0.166 31.899 31.700 0.054 0.000 0.780 240 N N -0.379 118.361 118.700 0.067 0.000 2.389 240 N HA 0.384 5.124 4.740 -0.000 0.000 0.260 240 N C 0.666 176.132 175.510 -0.072 0.000 1.191 240 N CA 0.337 53.398 53.050 0.019 0.000 0.885 240 N CB 0.729 39.271 38.487 0.092 0.000 1.162 240 N HN 0.098 nan 8.380 nan 0.000 0.512 241 G N 0.707 109.269 108.800 -0.396 0.000 2.545 241 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 241 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 241 G C -0.496 174.275 174.900 -0.214 0.000 1.314 241 G CA -0.903 43.817 45.100 -0.634 0.000 0.906 241 G HN 0.139 nan 8.290 nan 0.000 0.563 242 I N 0.395 120.894 120.570 -0.118 0.000 2.588 242 I HA 0.398 4.568 4.170 -0.000 0.000 0.283 242 I C 0.435 176.511 176.117 -0.070 0.000 1.119 242 I CA -0.269 61.004 61.300 -0.046 0.000 1.419 242 I CB 1.035 38.951 38.000 -0.140 0.000 1.394 242 I HN 0.361 nan 8.210 nan 0.000 0.562 243 V N 7.040 126.925 119.914 -0.049 0.000 2.577 243 V HA 0.312 4.432 4.120 -0.000 0.000 0.303 243 V C -0.094 175.816 176.094 -0.307 0.000 1.042 243 V CA -0.692 61.480 62.300 -0.214 0.000 0.872 243 V CB 2.032 33.676 31.823 -0.298 0.000 0.998 243 V HN 0.383 nan 8.190 nan 0.000 0.423 244 V N 5.146 124.899 119.914 -0.269 0.000 2.481 244 V HA 0.514 4.634 4.120 -0.000 0.000 0.286 244 V C -0.708 175.241 176.094 -0.242 0.000 1.042 244 V CA -0.493 61.745 62.300 -0.104 0.000 0.928 244 V CB 1.402 33.254 31.823 0.047 0.000 0.986 244 V HN 0.725 nan 8.190 nan 0.000 0.462 245 Y N 3.514 123.956 120.300 0.236 0.000 2.602 245 Y HA 0.571 5.121 4.550 -0.000 0.000 0.330 245 Y C -1.697 174.370 175.900 0.278 0.000 1.114 245 Y CA -2.442 55.779 58.100 0.201 0.000 1.182 245 Y CB 0.697 39.254 38.460 0.161 0.000 1.305 245 Y HN 0.469 nan 8.280 nan 0.000 0.502 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.308 63.100 0.347 0.000 0.800 246 P CB 0.000 31.832 31.700 0.220 0.000 0.726