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 3hdu_1_C DATA FIRST_RESID 6 DATA SEQUENCE KNEEVLFSAV NEIFEEKIPF NKIIGLKVRF ISPEQVKLSF EXRDELIGNA DATA SEQUENCE IRRXLYGGVI SSAIDXTAGL AAFXGFQEKX SGKPXEEKLA XIGRLSTXSL DATA SEQUENCE HVEYLRPGLG REFVCTGYNV RTGNKVAVIR TELXNDQDEL IAVGSVSYIL DATA SEQUENCE V 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.612 176.600 0.020 0.000 0.988 6 K CA 0.000 56.295 56.287 0.013 0.000 0.838 6 K CB 0.000 32.507 32.500 0.011 0.000 1.064 7 N N 2.113 120.823 118.700 0.016 0.000 2.244 7 N HA -0.097 4.643 4.740 0.000 0.000 0.183 7 N C 1.275 176.800 175.510 0.025 0.000 1.016 7 N CA 1.398 54.461 53.050 0.021 0.000 0.866 7 N CB 0.043 38.538 38.487 0.014 0.000 0.980 7 N HN 0.309 nan 8.380 nan 0.000 0.430 8 E N 0.505 120.712 120.200 0.012 0.000 2.046 8 E HA -0.073 4.277 4.350 0.000 0.000 0.190 8 E C 1.506 178.122 176.600 0.027 0.000 0.982 8 E CA 0.698 57.099 56.400 0.003 0.000 0.800 8 E CB 0.052 29.736 29.700 -0.026 0.000 0.756 8 E HN 0.337 nan 8.360 nan 0.000 0.449 9 E N 0.671 120.889 120.200 0.031 0.000 2.072 9 E HA -0.121 4.229 4.350 0.000 0.000 0.191 9 E C 2.288 178.953 176.600 0.108 0.000 0.985 9 E CA 0.573 57.014 56.400 0.067 0.000 0.801 9 E CB -0.383 29.344 29.700 0.044 0.000 0.750 9 E HN 0.098 nan 8.360 nan 0.000 0.452 10 V N 1.442 121.400 119.914 0.074 0.000 2.626 10 V HA -0.189 3.931 4.120 0.000 0.000 0.252 10 V C 2.265 178.408 176.094 0.082 0.000 1.067 10 V CA 0.950 63.289 62.300 0.067 0.000 1.081 10 V CB -0.254 31.597 31.823 0.047 0.000 0.686 10 V HN 0.108 nan 8.190 nan 0.000 0.468 11 L N -0.640 120.647 121.223 0.107 0.000 2.005 11 L HA -0.071 4.269 4.340 0.000 0.000 0.207 11 L C 2.128 179.086 176.870 0.148 0.000 1.072 11 L CA 2.470 57.394 54.840 0.140 0.000 0.744 11 L CB -0.916 41.228 42.059 0.142 0.000 0.895 11 L HN 0.401 nan 8.230 nan 0.000 0.433 12 F N -0.150 119.793 119.950 -0.011 0.000 2.095 12 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 12 F C 2.543 178.321 175.800 -0.036 0.000 1.104 12 F CA 1.948 59.921 58.000 -0.044 0.000 1.232 12 F CB -0.644 38.319 39.000 -0.061 0.000 0.987 12 F HN 0.115 nan 8.300 nan 0.000 0.475 13 S N 0.340 116.041 115.700 0.002 0.000 2.356 13 S HA -0.155 4.315 4.470 0.000 0.000 0.223 13 S C 2.328 176.867 174.600 -0.102 0.000 1.032 13 S CA 1.080 59.226 58.200 -0.089 0.000 1.005 13 S CB -0.948 62.255 63.200 0.005 0.000 0.867 13 S HN 0.524 nan 8.310 nan 0.000 0.449 14 A N 1.141 123.935 122.820 -0.043 0.000 1.902 14 A HA -0.038 4.282 4.320 0.000 0.000 0.217 14 A C 2.351 179.890 177.584 -0.075 0.000 1.181 14 A CA 1.487 53.500 52.037 -0.040 0.000 0.623 14 A CB -0.899 18.102 19.000 0.002 0.000 0.818 14 A HN 0.338 nan 8.150 nan 0.000 0.443 15 V N 0.881 120.735 119.914 -0.100 0.000 2.307 15 V HA -0.255 3.865 4.120 0.000 0.000 0.245 15 V C 2.293 178.327 176.094 -0.100 0.000 1.045 15 V CA 2.212 64.437 62.300 -0.126 0.000 1.024 15 V CB -1.069 30.644 31.823 -0.184 0.000 0.651 15 V HN 0.549 nan 8.190 nan 0.000 0.449 16 N N 0.673 119.220 118.700 -0.255 0.000 2.120 16 N HA -0.164 4.576 4.740 0.000 0.000 0.188 16 N C 2.027 177.465 175.510 -0.120 0.000 1.024 16 N CA 1.828 54.718 53.050 -0.266 0.000 0.852 16 N CB -0.632 37.570 38.487 -0.474 0.000 1.003 16 N HN 0.682 nan 8.380 nan 0.000 0.424 17 E N 1.196 121.332 120.200 -0.106 0.000 2.085 17 E HA -0.106 4.244 4.350 0.000 0.000 0.194 17 E C 2.073 178.643 176.600 -0.049 0.000 0.994 17 E CA 1.326 57.684 56.400 -0.070 0.000 0.801 17 E CB -0.876 28.786 29.700 -0.063 0.000 0.743 17 E HN 0.412 nan 8.360 nan 0.000 0.453 18 I N -1.218 119.330 120.570 -0.036 0.000 2.163 18 I HA -0.134 4.036 4.170 0.000 0.000 0.240 18 I C 2.510 178.559 176.117 -0.114 0.000 1.081 18 I CA 1.472 62.725 61.300 -0.079 0.000 1.353 18 I CB -0.203 37.737 38.000 -0.100 0.000 1.054 18 I HN 0.240 nan 8.210 nan 0.000 0.407 19 F N 0.890 120.756 119.950 -0.139 0.000 2.187 19 F HA -0.091 4.436 4.527 -0.000 0.000 0.295 19 F C 2.520 178.258 175.800 -0.104 0.000 1.091 19 F CA 1.227 59.158 58.000 -0.115 0.000 1.308 19 F CB -0.336 38.582 39.000 -0.137 0.000 1.030 19 F HN 0.022 nan 8.300 nan 0.000 0.487 20 E N -0.389 119.844 120.200 0.054 0.000 2.038 20 E HA -0.088 4.262 4.350 0.000 0.000 0.190 20 E C 2.206 178.789 176.600 -0.028 0.000 0.967 20 E CA 1.191 57.582 56.400 -0.016 0.000 0.816 20 E CB -0.249 29.413 29.700 -0.064 0.000 0.784 20 E HN 0.151 nan 8.360 nan 0.000 0.456 21 E N 0.264 120.441 120.200 -0.038 0.000 2.122 21 E HA -0.069 4.281 4.350 0.000 0.000 0.190 21 E C 2.112 178.688 176.600 -0.039 0.000 0.977 21 E CA 1.186 57.563 56.400 -0.038 0.000 0.820 21 E CB -0.428 29.247 29.700 -0.042 0.000 0.770 21 E HN 0.425 nan 8.360 nan 0.000 0.462 22 K N 0.876 121.246 120.400 -0.051 0.000 2.097 22 K HA 0.099 4.419 4.320 0.000 0.000 0.205 22 K C 1.349 177.911 176.600 -0.063 0.000 1.050 22 K CA 1.186 57.436 56.287 -0.062 0.000 0.938 22 K CB -0.966 31.483 32.500 -0.084 0.000 0.718 22 K HN 0.375 nan 8.250 nan 0.000 0.442 23 I N 2.168 122.697 120.570 -0.069 0.000 2.741 23 I HA -0.041 4.129 4.170 0.000 0.000 0.288 23 I C -1.102 174.998 176.117 -0.029 0.000 1.192 23 I CA -1.124 60.142 61.300 -0.057 0.000 1.426 23 I CB 1.343 39.316 38.000 -0.044 0.000 1.367 23 I HN 0.273 nan 8.210 nan 0.000 0.563 24 P HA -0.062 nan 4.420 nan 0.000 0.235 24 P C 1.482 178.781 177.300 -0.002 0.000 1.177 24 P CA 0.956 64.047 63.100 -0.014 0.000 0.785 24 P CB 0.011 31.701 31.700 -0.017 0.000 0.885 25 F N 0.480 120.433 119.950 0.006 0.000 2.641 25 F HA -0.053 4.474 4.527 0.000 0.000 0.298 25 F C 2.391 178.210 175.800 0.032 0.000 1.146 25 F CA 1.299 59.312 58.000 0.021 0.000 1.464 25 F CB -2.325 36.695 39.000 0.034 0.000 1.101 25 F HN 0.222 nan 8.300 nan 0.000 0.585 26 N N 0.580 119.295 118.700 0.025 0.000 2.144 26 N HA -0.288 4.452 4.740 0.000 0.000 0.195 26 N C 2.103 177.627 175.510 0.024 0.000 1.006 26 N CA 3.338 56.402 53.050 0.024 0.000 0.880 26 N CB -1.309 37.182 38.487 0.007 0.000 1.018 26 N HN 0.876 nan 8.380 nan 0.000 0.443 27 K N -0.267 120.144 120.400 0.018 0.000 2.097 27 K HA 0.375 4.695 4.320 0.000 0.000 0.205 27 K C 2.632 179.247 176.600 0.025 0.000 1.050 27 K CA 1.954 58.251 56.287 0.017 0.000 0.938 27 K CB -1.493 31.013 32.500 0.010 0.000 0.718 27 K HN 1.105 nan 8.250 nan 0.000 0.442 28 I N 0.094 120.682 120.570 0.029 0.000 2.270 28 I HA 0.423 4.593 4.170 0.000 0.000 0.239 28 I C 1.358 177.511 176.117 0.060 0.000 1.080 28 I CA 0.800 62.121 61.300 0.034 0.000 1.383 28 I CB -0.152 37.863 38.000 0.025 0.000 1.097 28 I HN 0.338 nan 8.210 nan 0.000 0.420 29 I N 0.670 121.288 120.570 0.080 0.000 2.447 29 I HA 0.571 4.741 4.170 0.000 0.000 0.287 29 I C 0.485 176.675 176.117 0.123 0.000 1.023 29 I CA -0.913 60.464 61.300 0.129 0.000 1.083 29 I CB 1.442 39.548 38.000 0.177 0.000 1.245 29 I HN 0.292 nan 8.210 nan 0.000 0.434 30 G N 6.050 114.908 108.800 0.098 0.000 2.503 30 G HA2 0.584 4.544 3.960 0.000 0.000 0.257 30 G HA3 0.584 4.544 3.960 0.000 0.000 0.257 30 G C -1.038 173.877 174.900 0.025 0.000 1.214 30 G CA -0.327 44.799 45.100 0.042 0.000 0.839 30 G HN 0.576 nan 8.290 nan 0.000 0.559 31 L N 0.419 121.599 121.223 -0.070 0.000 2.543 31 L HA 0.611 4.951 4.340 0.000 0.000 0.265 31 L C -0.843 175.887 176.870 -0.233 0.000 0.945 31 L CA -0.855 53.835 54.840 -0.250 0.000 0.869 31 L CB 1.840 43.848 42.059 -0.086 0.000 1.294 31 L HN 0.456 nan 8.230 nan 0.000 0.405 32 K N 3.381 123.582 120.400 -0.332 0.000 2.443 32 K HA 0.549 4.869 4.320 0.000 0.000 0.252 32 K C -0.975 175.478 176.600 -0.246 0.000 0.933 32 K CA -0.597 55.554 56.287 -0.226 0.000 0.792 32 K CB 2.413 34.814 32.500 -0.164 0.000 1.185 32 K HN 0.410 nan 8.250 nan 0.000 0.425 33 V N 4.911 124.703 119.914 -0.204 0.000 2.405 33 V HA 0.182 4.302 4.120 0.000 0.000 0.264 33 V C 1.264 177.335 176.094 -0.038 0.000 1.048 33 V CA -0.131 62.060 62.300 -0.182 0.000 0.966 33 V CB 0.811 32.474 31.823 -0.268 0.000 1.015 33 V HN 0.660 nan 8.190 nan 0.000 0.477 34 R N 3.173 123.676 120.500 0.005 0.000 2.090 34 R HA 0.239 4.579 4.340 0.000 0.000 0.219 34 R C 0.083 176.523 176.300 0.232 0.000 1.100 34 R CA 0.826 56.985 56.100 0.098 0.000 0.991 34 R CB 0.149 30.479 30.300 0.050 0.000 0.893 34 R HN 0.571 nan 8.270 nan 0.000 0.443 35 F N 0.599 120.561 119.950 0.020 0.000 2.608 35 F HA 0.518 5.045 4.527 0.000 0.000 0.309 35 F C -1.403 174.401 175.800 0.006 0.000 1.103 35 F CA -1.398 56.607 58.000 0.009 0.000 0.954 35 F CB 1.506 40.485 39.000 -0.035 0.000 1.267 35 F HN -0.072 nan 8.300 nan 0.000 0.444 36 I N 2.252 122.397 120.570 -0.708 0.000 2.802 36 I HA 0.919 5.089 4.170 0.000 0.000 0.298 36 I C -1.273 174.409 176.117 -0.725 0.000 1.176 36 I CA -0.624 60.386 61.300 -0.484 0.000 1.025 36 I CB 2.188 40.098 38.000 -0.149 0.000 1.243 36 I HN 0.681 nan 8.210 nan 0.000 0.424 37 S N 2.439 117.926 115.700 -0.354 0.000 2.595 37 S HA 0.573 5.043 4.470 0.000 0.000 0.270 37 S C -2.669 171.879 174.600 -0.088 0.000 1.145 37 S CA -0.865 57.206 58.200 -0.215 0.000 0.825 37 S CB 1.352 64.480 63.200 -0.120 0.000 1.107 37 S HN 0.525 nan 8.310 nan 0.000 0.461 38 P HA 0.042 nan 4.420 nan 0.000 0.220 38 P C 0.729 178.006 177.300 -0.038 0.000 1.148 38 P CA 1.156 64.217 63.100 -0.065 0.000 0.803 38 P CB 0.075 31.738 31.700 -0.061 0.000 0.782 39 E N -1.647 118.558 120.200 0.008 0.000 2.340 39 E HA 0.082 4.432 4.350 0.000 0.000 0.198 39 E C 0.940 177.589 176.600 0.081 0.000 0.961 39 E CA 0.108 56.534 56.400 0.043 0.000 0.905 39 E CB 0.465 30.205 29.700 0.065 0.000 0.884 39 E HN 0.247 nan 8.360 nan 0.000 0.491 40 Q N 0.973 120.832 119.800 0.099 0.000 2.389 40 Q HA 0.449 4.789 4.340 0.000 0.000 0.277 40 Q C -1.578 174.489 176.000 0.112 0.000 1.082 40 Q CA -0.762 55.096 55.803 0.091 0.000 0.810 40 Q CB 2.589 31.432 28.738 0.174 0.000 1.374 40 Q HN 0.014 nan 8.270 nan 0.000 0.422 41 V N -0.697 119.229 119.914 0.020 0.000 3.049 41 V HA 0.783 4.903 4.120 0.000 0.000 0.309 41 V C -1.587 174.516 176.094 0.014 0.000 1.148 41 V CA -0.882 61.444 62.300 0.044 0.000 0.990 41 V CB 2.126 33.918 31.823 -0.052 0.000 1.039 41 V HN 0.818 nan 8.190 nan 0.000 0.430 42 K N 2.635 123.071 120.400 0.061 0.000 2.565 42 K HA 0.740 5.060 4.320 0.000 0.000 0.249 42 K C -2.003 174.581 176.600 -0.026 0.000 0.958 42 K CA -0.684 55.615 56.287 0.020 0.000 0.806 42 K CB 2.008 34.538 32.500 0.049 0.000 1.194 42 K HN 0.890 nan 8.250 nan 0.000 0.434 43 L N 2.984 124.174 121.223 -0.056 0.000 2.346 43 L HA 0.488 4.828 4.340 0.000 0.000 0.276 43 L C -0.224 176.473 176.870 -0.289 0.000 1.006 43 L CA -0.961 53.743 54.840 -0.227 0.000 0.817 43 L CB 2.100 43.989 42.059 -0.284 0.000 1.272 43 L HN 0.718 nan 8.230 nan 0.000 0.421 44 S N 1.245 116.681 115.700 -0.439 0.000 2.509 44 S HA 0.802 5.272 4.470 0.000 0.000 0.297 44 S C -0.853 173.318 174.600 -0.714 0.000 1.118 44 S CA -0.607 57.373 58.200 -0.367 0.000 1.074 44 S CB 1.357 64.438 63.200 -0.198 0.000 1.038 44 S HN 0.303 nan 8.310 nan 0.000 0.498 45 F N 0.455 120.142 119.950 -0.438 0.000 2.598 45 F HA 0.752 5.279 4.527 0.000 0.000 0.327 45 F C 0.494 175.969 175.800 -0.542 0.000 1.057 45 F CA -0.736 56.902 58.000 -0.603 0.000 0.957 45 F CB 2.023 40.329 39.000 -1.157 0.000 1.278 45 F HN 0.825 nan 8.300 nan 0.000 0.484 49 D N 0.311 120.746 120.400 0.059 0.000 2.303 49 D HA 0.524 5.164 4.640 0.000 0.000 0.236 49 D C 1.060 177.400 176.300 0.065 0.000 1.068 49 D CA 0.640 54.668 54.000 0.045 0.000 0.830 49 D CB 1.966 42.777 40.800 0.019 0.000 1.109 49 D HN 0.407 nan 8.370 nan 0.000 0.496 50 E N 3.497 123.746 120.200 0.081 0.000 2.204 50 E HA 0.018 4.368 4.350 0.000 0.000 0.194 50 E C 1.775 178.447 176.600 0.120 0.000 0.989 50 E CA 1.087 57.563 56.400 0.127 0.000 0.824 50 E CB -0.861 28.904 29.700 0.108 0.000 0.756 50 E HN 0.728 nan 8.360 nan 0.000 0.477 51 L N -2.890 118.361 121.223 0.048 0.000 4.089 51 L HA -0.196 4.144 4.340 0.000 0.000 0.408 51 L C 0.954 177.854 176.870 0.051 0.000 1.184 51 L CA 0.102 54.951 54.840 0.014 0.000 0.947 51 L CB -3.024 38.991 42.059 -0.073 0.000 2.066 51 L HN 0.502 nan 8.230 nan 0.000 0.851 52 I N 0.320 120.926 120.570 0.060 0.000 2.494 52 I HA 0.575 4.745 4.170 0.000 0.000 0.289 52 I C 1.521 177.660 176.117 0.036 0.000 1.106 52 I CA 1.043 62.377 61.300 0.057 0.000 1.369 52 I CB 0.151 38.182 38.000 0.052 0.000 1.410 52 I HN 0.629 nan 8.210 nan 0.000 0.523 53 G N 3.386 112.206 108.800 0.033 0.000 2.255 53 G HA2 -0.190 3.770 3.960 0.000 0.000 0.196 53 G HA3 -0.190 3.770 3.960 0.000 0.000 0.196 53 G C 0.421 175.331 174.900 0.015 0.000 0.998 53 G CA 0.101 45.214 45.100 0.021 0.000 0.656 53 G HN 1.070 nan 8.290 nan 0.000 0.490 54 N N 1.343 120.052 118.700 0.015 0.000 2.497 54 N HA 0.471 5.211 4.740 0.000 0.000 0.271 54 N C 1.571 177.086 175.510 0.009 0.000 1.142 54 N CA 0.688 53.741 53.050 0.004 0.000 0.965 54 N CB 1.341 39.823 38.487 -0.009 0.000 1.077 54 N HN 0.450 nan 8.380 nan 0.000 0.462 55 A N 4.062 126.883 122.820 0.002 0.000 2.015 55 A HA -0.082 4.238 4.320 0.000 0.000 0.219 55 A C 1.471 179.055 177.584 0.000 0.000 1.163 55 A CA 0.981 53.019 52.037 0.002 0.000 0.646 55 A CB -0.451 18.548 19.000 -0.002 0.000 0.806 55 A HN 0.796 nan 8.150 nan 0.000 0.448 56 I N -4.392 116.175 120.570 -0.005 0.000 3.137 56 I HA 0.419 4.589 4.170 0.000 0.000 0.343 56 I C 1.001 177.115 176.117 -0.006 0.000 1.394 56 I CA -0.483 60.811 61.300 -0.010 0.000 0.952 56 I CB 0.332 38.320 38.000 -0.021 0.000 1.921 56 I HN 0.085 nan 8.210 nan 0.000 0.530 57 R N 1.764 122.279 120.500 0.025 0.000 2.062 57 R HA 0.070 4.410 4.340 0.000 0.000 0.231 57 R C 1.283 177.678 176.300 0.158 0.000 1.136 57 R CA 1.022 57.163 56.100 0.070 0.000 0.948 57 R CB 0.175 30.553 30.300 0.130 0.000 0.845 57 R HN 0.492 nan 8.270 nan 0.000 0.430 61 Y N 1.372 121.640 120.300 -0.054 0.000 2.274 61 Y HA -0.148 4.402 4.550 0.000 0.000 0.290 61 Y C 2.418 178.284 175.900 -0.057 0.000 1.145 61 Y CA 1.819 59.877 58.100 -0.072 0.000 1.203 61 Y CB -0.335 38.073 38.460 -0.087 0.000 0.984 61 Y HN 0.261 nan 8.280 nan 0.000 0.533 62 G N -0.486 108.352 108.800 0.063 0.000 2.440 62 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 62 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 62 G C 1.968 176.929 174.900 0.102 0.000 1.154 62 G CA 0.954 46.057 45.100 0.005 0.000 0.767 62 G HN 0.511 nan 8.290 nan 0.000 0.552 63 G N 0.241 109.059 108.800 0.030 0.000 2.402 63 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 63 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 63 G C 1.771 176.688 174.900 0.029 0.000 1.162 63 G CA 1.101 46.218 45.100 0.029 0.000 0.777 63 G HN 0.314 nan 8.290 nan 0.000 0.539 64 V N 1.202 121.120 119.914 0.007 0.000 2.295 64 V HA -0.165 3.955 4.120 0.000 0.000 0.246 64 V C 2.779 178.857 176.094 -0.026 0.000 1.049 64 V CA 1.563 63.862 62.300 -0.001 0.000 1.024 64 V CB -0.406 31.416 31.823 -0.002 0.000 0.648 64 V HN 0.382 nan 8.190 nan 0.000 0.447 65 I N 1.008 121.565 120.570 -0.020 0.000 2.179 65 I HA -0.254 3.916 4.170 0.000 0.000 0.242 65 I C 2.726 178.831 176.117 -0.020 0.000 1.088 65 I CA 1.913 63.175 61.300 -0.062 0.000 1.357 65 I CB -0.497 37.519 38.000 0.026 0.000 1.051 65 I HN 0.499 nan 8.210 nan 0.000 0.409 66 S N -0.112 115.627 115.700 0.065 0.000 2.382 66 S HA -0.158 4.312 4.470 0.000 0.000 0.228 66 S C 2.078 176.708 174.600 0.049 0.000 1.027 66 S CA 1.517 59.755 58.200 0.063 0.000 0.991 66 S CB -0.574 62.697 63.200 0.119 0.000 0.823 66 S HN 0.347 nan 8.310 nan 0.000 0.469 67 S N 2.512 118.234 115.700 0.037 0.000 2.368 67 S HA 0.130 4.600 4.470 0.000 0.000 0.224 67 S C 2.376 176.999 174.600 0.038 0.000 1.029 67 S CA 0.984 59.212 58.200 0.046 0.000 0.988 67 S CB -0.887 62.335 63.200 0.037 0.000 0.838 67 S HN 0.791 nan 8.310 nan 0.000 0.462 68 A N 1.590 124.363 122.820 -0.079 0.000 1.902 68 A HA -0.054 4.266 4.320 0.000 0.000 0.217 68 A C 2.089 179.698 177.584 0.042 0.000 1.181 68 A CA 1.232 53.121 52.037 -0.246 0.000 0.623 68 A CB -0.753 17.874 19.000 -0.621 0.000 0.818 68 A HN 0.470 nan 8.150 nan 0.000 0.443 69 I N -0.280 120.317 120.570 0.045 0.000 2.179 69 I HA -0.169 4.001 4.170 0.000 0.000 0.242 69 I C 1.382 177.598 176.117 0.165 0.000 1.088 69 I CA 0.912 62.271 61.300 0.099 0.000 1.357 69 I CB -0.440 37.585 38.000 0.042 0.000 1.051 69 I HN 0.358 nan 8.210 nan 0.000 0.409 73 A N 1.477 124.396 122.820 0.165 0.000 1.902 73 A HA 0.273 4.593 4.320 0.000 0.000 0.217 73 A C 2.364 179.916 177.584 -0.053 0.000 1.181 73 A CA 2.413 54.542 52.037 0.153 0.000 0.623 73 A CB -1.354 17.840 19.000 0.323 0.000 0.818 73 A HN 0.575 nan 8.150 nan 0.000 0.443 74 G N -0.291 108.411 108.800 -0.163 0.000 2.422 74 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 74 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 74 G C 1.468 176.294 174.900 -0.124 0.000 1.146 74 G CA 1.230 45.968 45.100 -0.603 0.000 0.769 74 G HN 0.484 nan 8.290 nan 0.000 0.547 75 L N 1.310 122.561 121.223 0.047 0.000 2.056 75 L HA 0.240 4.580 4.340 0.000 0.000 0.207 75 L C 3.007 179.883 176.870 0.011 0.000 1.078 75 L CA 2.028 56.839 54.840 -0.049 0.000 0.749 75 L CB -0.775 41.032 42.059 -0.420 0.000 0.901 75 L HN 0.220 nan 8.230 nan 0.000 0.433 76 A N -0.483 122.322 122.820 -0.026 0.000 1.902 76 A HA -0.067 4.253 4.320 0.000 0.000 0.217 76 A C 2.452 180.014 177.584 -0.035 0.000 1.181 76 A CA 1.705 53.727 52.037 -0.024 0.000 0.623 76 A CB -1.111 17.878 19.000 -0.017 0.000 0.818 76 A HN 0.559 nan 8.150 nan 0.000 0.443 77 A N -0.538 122.249 122.820 -0.055 0.000 1.877 77 A HA 0.124 4.444 4.320 0.000 0.000 0.216 77 A C 1.244 178.881 177.584 0.088 0.000 1.186 77 A CA 1.006 53.013 52.037 -0.050 0.000 0.620 77 A CB -0.748 18.215 19.000 -0.061 0.000 0.822 77 A HN 0.653 nan 8.150 nan 0.000 0.443 81 F N 2.527 122.397 119.950 -0.134 0.000 2.146 81 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 81 F C 2.961 178.648 175.800 -0.188 0.000 1.096 81 F CA 1.932 59.856 58.000 -0.125 0.000 1.275 81 F CB -0.326 38.626 39.000 -0.080 0.000 1.008 81 F HN 0.342 nan 8.300 nan 0.000 0.480 82 Q N 0.467 120.162 119.800 -0.174 0.000 2.291 82 Q HA -0.195 4.145 4.340 0.000 0.000 0.205 82 Q C 1.637 177.547 176.000 -0.150 0.000 0.970 82 Q CA 1.711 57.361 55.803 -0.256 0.000 0.876 82 Q CB -0.649 27.736 28.738 -0.587 0.000 0.935 82 Q HN 0.357 nan 8.270 nan 0.000 0.455 83 E N 1.149 121.268 120.200 -0.135 0.000 2.077 83 E HA -0.057 4.293 4.350 0.000 0.000 0.193 83 E C 0.024 176.595 176.600 -0.048 0.000 0.989 83 E CA 0.957 57.305 56.400 -0.087 0.000 0.800 83 E CB 0.110 29.756 29.700 -0.090 0.000 0.746 83 E HN 0.460 nan 8.360 nan 0.000 0.452 87 G N 2.726 111.525 108.800 -0.002 0.000 2.813 87 G HA2 0.225 4.185 3.960 0.000 0.000 0.209 87 G HA3 0.225 4.185 3.960 0.000 0.000 0.209 87 G C 0.360 175.261 174.900 0.002 0.000 1.150 87 G CA 0.174 45.274 45.100 0.000 0.000 0.785 87 G HN 0.367 nan 8.290 nan 0.000 0.535 88 K N 1.076 121.478 120.400 0.002 0.000 2.126 88 K HA 0.392 4.712 4.320 0.000 0.000 0.257 88 K C -2.105 174.501 176.600 0.009 0.000 1.007 88 K CA -1.838 54.453 56.287 0.006 0.000 0.928 88 K CB 0.783 33.287 32.500 0.007 0.000 1.013 88 K HN 0.009 nan 8.250 nan 0.000 0.473 92 E N 1.492 121.717 120.200 0.041 0.000 2.107 92 E HA -0.049 4.301 4.350 0.000 0.000 0.191 92 E C 1.383 178.022 176.600 0.064 0.000 0.982 92 E CA 0.926 57.350 56.400 0.040 0.000 0.809 92 E CB 0.064 29.779 29.700 0.026 0.000 0.756 92 E HN 0.098 nan 8.360 nan 0.000 0.459 93 K N 0.459 120.908 120.400 0.081 0.000 2.026 93 K HA -0.141 4.179 4.320 0.000 0.000 0.208 93 K C 2.010 178.772 176.600 0.271 0.000 1.048 93 K CA 0.930 57.296 56.287 0.132 0.000 0.929 93 K CB -0.070 32.493 32.500 0.106 0.000 0.713 93 K HN -0.011 nan 8.250 nan 0.000 0.439 94 L N 1.026 122.372 121.223 0.205 0.000 2.141 94 L HA -0.059 4.281 4.340 0.000 0.000 0.209 94 L C 1.300 178.232 176.870 0.102 0.000 1.094 94 L CA 1.070 56.004 54.840 0.156 0.000 0.763 94 L CB -0.990 41.116 42.059 0.078 0.000 0.908 94 L HN 0.101 nan 8.230 nan 0.000 0.437 98 G N 1.587 110.408 108.800 0.034 0.000 2.443 98 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 98 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 98 G C 1.328 176.244 174.900 0.027 0.000 1.131 98 G CA 0.458 45.567 45.100 0.014 0.000 0.775 98 G HN 0.281 nan 8.290 nan 0.000 0.547 99 R N -0.390 120.128 120.500 0.030 0.000 2.275 99 R HA 0.183 4.523 4.340 0.000 0.000 0.199 99 R C 0.406 176.734 176.300 0.045 0.000 0.989 99 R CA -0.167 55.942 56.100 0.015 0.000 1.016 99 R CB -0.223 30.059 30.300 -0.029 0.000 0.918 99 R HN 0.296 nan 8.270 nan 0.000 0.473 100 L N 1.694 122.977 121.223 0.101 0.000 2.462 100 L HA 0.058 4.398 4.340 0.000 0.000 0.272 100 L C 0.344 177.395 176.870 0.302 0.000 1.166 100 L CA 0.254 55.229 54.840 0.224 0.000 0.880 100 L CB 0.877 43.070 42.059 0.223 0.000 1.142 100 L HN -0.043 nan 8.230 nan 0.000 0.473 101 S N 1.720 117.619 115.700 0.331 0.000 2.541 101 S HA 0.517 4.987 4.470 0.000 0.000 0.280 101 S C -0.195 174.334 174.600 -0.119 0.000 1.112 101 S CA -0.643 57.645 58.200 0.146 0.000 0.925 101 S CB 1.634 64.869 63.200 0.059 0.000 1.067 101 S HN 0.600 nan 8.310 nan 0.000 0.479 105 L N 5.933 127.226 121.223 0.118 0.000 2.372 105 L HA 0.615 4.955 4.340 0.000 0.000 0.273 105 L C -1.268 175.771 176.870 0.281 0.000 0.989 105 L CA 0.041 54.962 54.840 0.136 0.000 0.841 105 L CB 1.135 43.238 42.059 0.073 0.000 1.225 105 L HN 0.870 nan 8.230 nan 0.000 0.414 106 H N 4.715 123.796 119.070 0.018 0.000 2.638 106 H HA 0.616 5.172 4.556 -0.000 0.000 0.317 106 H C -1.144 174.184 175.328 0.001 0.000 1.006 106 H CA -0.868 55.191 56.048 0.019 0.000 1.222 106 H CB 1.927 31.700 29.762 0.019 0.000 1.419 106 H HN 0.367 nan 8.280 nan 0.000 0.489 107 V N 4.199 124.148 119.914 0.058 0.000 2.540 107 V HA 0.172 4.292 4.120 0.000 0.000 0.302 107 V C -0.238 175.805 176.094 -0.085 0.000 1.035 107 V CA -0.863 61.392 62.300 -0.076 0.000 0.873 107 V CB 2.138 33.850 31.823 -0.186 0.000 0.992 107 V HN 0.709 nan 8.190 nan 0.000 0.428 108 E N 3.360 123.470 120.200 -0.150 0.000 2.176 108 E HA 0.461 4.811 4.350 0.000 0.000 0.267 108 E C -1.604 174.908 176.600 -0.147 0.000 0.893 108 E CA -0.498 55.877 56.400 -0.042 0.000 0.761 108 E CB 2.124 31.825 29.700 0.002 0.000 1.133 108 E HN 0.570 nan 8.360 nan 0.000 0.409 109 Y N 1.925 122.223 120.300 -0.004 0.000 2.328 109 Y HA 0.236 4.786 4.550 -0.000 0.000 0.337 109 Y C 1.356 177.248 175.900 -0.013 0.000 1.008 109 Y CA -0.393 57.699 58.100 -0.013 0.000 1.129 109 Y CB 1.209 39.656 38.460 -0.022 0.000 1.185 109 Y HN 0.411 nan 8.280 nan 0.000 0.476 110 L N 2.561 123.846 121.223 0.104 0.000 2.187 110 L HA 0.252 4.592 4.340 0.000 0.000 0.197 110 L C 0.537 177.437 176.870 0.050 0.000 1.090 110 L CA 0.495 55.370 54.840 0.058 0.000 0.781 110 L CB 0.173 42.248 42.059 0.027 0.000 0.956 110 L HN 0.535 nan 8.230 nan 0.000 0.463 111 R N 0.365 120.889 120.500 0.040 0.000 2.673 111 R HA 0.448 4.788 4.340 0.000 0.000 0.281 111 R C -2.937 173.364 176.300 0.002 0.000 0.991 111 R CA -1.895 54.214 56.100 0.015 0.000 0.896 111 R CB 0.947 31.248 30.300 0.002 0.000 1.201 111 R HN -0.204 nan 8.270 nan 0.000 0.457 112 P HA 0.157 nan 4.420 nan 0.000 0.269 112 P C -0.094 177.140 177.300 -0.110 0.000 1.252 112 P CA -0.100 62.962 63.100 -0.064 0.000 0.780 112 P CB 0.962 32.621 31.700 -0.068 0.000 0.829 113 G N 2.276 110.987 108.800 -0.147 0.000 4.403 113 G HA2 0.391 4.351 3.960 0.000 0.000 0.297 113 G HA3 0.391 4.351 3.960 0.000 0.000 0.297 113 G C 0.371 175.084 174.900 -0.312 0.000 1.325 113 G CA -0.367 44.634 45.100 -0.165 0.000 1.378 113 G HN 0.619 nan 8.290 nan 0.000 0.595 114 L N 1.142 122.101 121.223 -0.441 0.000 2.400 114 L HA 0.712 5.052 4.340 0.000 0.000 0.262 114 L C 0.957 177.585 176.870 -0.403 0.000 1.309 114 L CA 0.139 54.478 54.840 -0.836 0.000 1.186 114 L CB -0.645 40.891 42.059 -0.872 0.000 1.375 114 L HN 0.441 nan 8.230 nan 0.000 0.433 115 G N -0.527 108.141 108.800 -0.220 0.000 2.537 115 G HA2 0.609 4.569 3.960 0.000 0.000 0.323 115 G HA3 0.609 4.569 3.960 0.000 0.000 0.323 115 G C 0.864 175.858 174.900 0.157 0.000 1.207 115 G CA 0.346 45.448 45.100 0.004 0.000 0.976 115 G HN 0.997 nan 8.290 nan 0.000 0.487 116 R N -0.342 120.257 120.500 0.164 0.000 2.061 116 R HA 0.143 4.483 4.340 0.000 0.000 0.230 116 R C 1.104 177.554 176.300 0.250 0.000 1.140 116 R CA 1.708 57.926 56.100 0.197 0.000 0.940 116 R CB -1.132 29.242 30.300 0.124 0.000 0.839 116 R HN 0.702 nan 8.270 nan 0.000 0.429 117 E N -0.740 119.582 120.200 0.203 0.000 2.195 117 E HA 0.604 4.954 4.350 0.000 0.000 0.271 117 E C -1.241 175.524 176.600 0.275 0.000 0.923 117 E CA -0.825 55.663 56.400 0.147 0.000 0.790 117 E CB 1.618 31.354 29.700 0.060 0.000 1.155 117 E HN 0.506 nan 8.360 nan 0.000 0.402 118 F N -0.806 119.234 119.950 0.149 0.000 2.654 118 F HA 0.648 5.176 4.527 0.000 0.000 0.308 118 F C -1.507 174.429 175.800 0.226 0.000 1.108 118 F CA -1.227 56.861 58.000 0.147 0.000 0.957 118 F CB 0.898 39.968 39.000 0.116 0.000 1.309 118 F HN 0.248 nan 8.300 nan 0.000 0.446 119 V N 1.821 121.921 119.914 0.309 0.000 2.769 119 V HA 0.743 4.863 4.120 0.000 0.000 0.312 119 V C -1.414 174.860 176.094 0.300 0.000 1.061 119 V CA -0.776 61.662 62.300 0.230 0.000 0.931 119 V CB 1.769 33.656 31.823 0.106 0.000 1.010 119 V HN 1.207 nan 8.190 nan 0.000 0.433 120 C N 4.976 124.457 119.300 0.302 0.000 2.364 120 C HA 0.804 5.264 4.460 0.000 0.000 0.324 120 C C 0.105 175.170 174.990 0.124 0.000 1.234 120 C CA -0.112 59.058 59.018 0.254 0.000 1.417 120 C CB 0.761 28.724 27.740 0.371 0.000 2.101 120 C HN 1.013 nan 8.230 nan 0.000 0.466 121 T N 4.273 118.851 114.554 0.039 0.000 2.824 121 T HA 0.684 5.034 4.350 0.000 0.000 0.280 121 T C 0.172 174.731 174.700 -0.234 0.000 0.995 121 T CA -0.207 61.812 62.100 -0.135 0.000 1.009 121 T CB 1.543 70.290 68.868 -0.202 0.000 0.955 121 T HN 1.019 nan 8.240 nan 0.000 0.452 122 G N 1.965 110.572 108.800 -0.322 0.000 2.557 122 G HA2 0.594 4.554 3.960 0.000 0.000 0.310 122 G HA3 0.594 4.554 3.960 0.000 0.000 0.310 122 G C -1.547 173.142 174.900 -0.352 0.000 1.328 122 G CA -0.523 44.445 45.100 -0.220 0.000 0.945 122 G HN 0.622 nan 8.290 nan 0.000 0.494 123 Y N 1.635 121.964 120.300 0.048 0.000 2.328 123 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 123 Y C 0.567 176.478 175.900 0.018 0.000 0.966 123 Y CA -1.239 56.881 58.100 0.033 0.000 1.136 123 Y CB 1.725 40.200 38.460 0.024 0.000 1.170 123 Y HN 0.441 nan 8.280 nan 0.000 0.470 124 N N 3.294 122.069 118.700 0.125 0.000 2.421 124 N HA 0.044 4.784 4.740 0.000 0.000 0.260 124 N C 0.674 176.214 175.510 0.049 0.000 1.173 124 N CA 0.299 53.377 53.050 0.047 0.000 0.960 124 N CB 0.997 39.474 38.487 -0.017 0.000 1.273 124 N HN 0.592 nan 8.380 nan 0.000 0.497 125 V N 3.016 122.959 119.914 0.048 0.000 2.307 125 V HA -0.068 4.052 4.120 0.000 0.000 0.245 125 V C 1.326 177.420 176.094 -0.000 0.000 1.045 125 V CA 2.012 64.329 62.300 0.028 0.000 1.024 125 V CB -0.669 31.170 31.823 0.026 0.000 0.651 125 V HN 0.847 nan 8.190 nan 0.000 0.449 126 R N -1.045 119.444 120.500 -0.018 0.000 2.633 126 R HA 0.584 4.924 4.340 0.000 0.000 0.256 126 R C -0.675 175.582 176.300 -0.073 0.000 1.131 126 R CA -0.132 55.947 56.100 -0.036 0.000 0.994 126 R CB 0.244 30.533 30.300 -0.019 0.000 1.261 126 R HN 0.125 nan 8.270 nan 0.000 0.446 127 T N 1.882 116.368 114.554 -0.113 0.000 2.788 127 T HA 0.620 4.970 4.350 0.000 0.000 0.296 127 T C 0.817 175.463 174.700 -0.089 0.000 1.009 127 T CA 0.173 62.153 62.100 -0.200 0.000 0.949 127 T CB 1.458 70.110 68.868 -0.361 0.000 0.946 127 T HN 1.035 nan 8.240 nan 0.000 0.453 128 G N 1.987 110.776 108.800 -0.018 0.000 2.531 128 G HA2 0.158 4.118 3.960 0.000 0.000 0.253 128 G HA3 0.158 4.118 3.960 0.000 0.000 0.253 128 G C 1.159 176.130 174.900 0.118 0.000 1.439 128 G CA -0.373 44.755 45.100 0.046 0.000 1.056 128 G HN 0.560 nan 8.290 nan 0.000 0.555 129 N N -0.787 117.985 118.700 0.121 0.000 2.106 129 N HA -0.063 4.677 4.740 0.000 0.000 0.188 129 N C 1.763 177.403 175.510 0.217 0.000 1.029 129 N CA 1.372 54.507 53.050 0.142 0.000 0.848 129 N CB 0.112 38.648 38.487 0.082 0.000 1.007 129 N HN 0.268 nan 8.380 nan 0.000 0.423 130 K N -0.893 119.628 120.400 0.203 0.000 2.436 130 K HA 0.277 4.597 4.320 0.000 0.000 0.198 130 K C -0.394 176.401 176.600 0.326 0.000 1.174 130 K CA 0.090 56.490 56.287 0.189 0.000 0.951 130 K CB 1.154 33.707 32.500 0.088 0.000 1.040 130 K HN -0.014 nan 8.250 nan 0.000 0.536 131 V N 1.570 121.664 119.914 0.300 0.000 2.513 131 V HA 0.613 4.733 4.120 0.000 0.000 0.299 131 V C -0.583 175.627 176.094 0.193 0.000 1.035 131 V CA -1.220 61.242 62.300 0.271 0.000 0.889 131 V CB 1.574 33.479 31.823 0.136 0.000 0.988 131 V HN 0.143 nan 8.190 nan 0.000 0.440 132 A N 4.298 127.224 122.820 0.176 0.000 2.311 132 A HA 0.788 5.108 4.320 0.000 0.000 0.306 132 A C -0.828 176.792 177.584 0.059 0.000 1.189 132 A CA -0.493 51.510 52.037 -0.058 0.000 0.791 132 A CB 1.290 20.108 19.000 -0.303 0.000 1.172 132 A HN 0.651 nan 8.150 nan 0.000 0.481 133 V N 4.113 124.038 119.914 0.019 0.000 2.370 133 V HA 0.406 4.526 4.120 0.000 0.000 0.279 133 V C -0.555 175.568 176.094 0.049 0.000 1.029 133 V CA -0.110 62.215 62.300 0.043 0.000 0.870 133 V CB 0.752 32.586 31.823 0.019 0.000 0.984 133 V HN 0.712 nan 8.190 nan 0.000 0.451 134 I N 4.364 124.987 120.570 0.088 0.000 2.474 134 I HA 0.744 4.914 4.170 0.000 0.000 0.294 134 I C 0.466 176.652 176.117 0.114 0.000 1.005 134 I CA -0.336 61.026 61.300 0.102 0.000 1.113 134 I CB 1.794 39.866 38.000 0.119 0.000 1.289 134 I HN 0.662 nan 8.210 nan 0.000 0.436 135 R N 2.558 123.146 120.500 0.146 0.000 2.393 135 R HA 0.851 5.191 4.340 0.000 0.000 0.310 135 R C -0.189 176.250 176.300 0.232 0.000 0.968 135 R CA -0.490 55.708 56.100 0.164 0.000 0.867 135 R CB 0.770 31.159 30.300 0.147 0.000 1.124 135 R HN 0.784 nan 8.270 nan 0.000 0.450 136 T N -1.178 113.480 114.554 0.173 0.000 2.912 136 T HA 0.701 5.051 4.350 0.000 0.000 0.288 136 T C -0.536 174.258 174.700 0.156 0.000 1.030 136 T CA -0.760 61.433 62.100 0.155 0.000 1.020 136 T CB 1.571 70.503 68.868 0.107 0.000 1.056 136 T HN 0.611 nan 8.240 nan 0.000 0.480 137 E N 1.444 121.741 120.200 0.163 0.000 2.241 137 E HA 0.556 4.906 4.350 0.000 0.000 0.263 137 E C -1.079 175.589 176.600 0.113 0.000 0.882 137 E CA -0.707 55.777 56.400 0.139 0.000 0.769 137 E CB 2.727 32.550 29.700 0.204 0.000 1.185 137 E HN 0.568 nan 8.360 nan 0.000 0.415 141 D N -0.148 120.317 120.400 0.109 0.000 2.157 141 D HA -0.191 4.449 4.640 0.000 0.000 0.191 141 D C 0.436 176.768 176.300 0.053 0.000 1.004 141 D CA 1.819 55.865 54.000 0.076 0.000 0.854 141 D CB 0.044 40.883 40.800 0.064 0.000 0.936 141 D HN 0.565 nan 8.370 nan 0.000 0.446 142 Q N 0.146 119.973 119.800 0.045 0.000 2.253 142 Q HA 0.033 4.373 4.340 0.000 0.000 0.210 142 Q C -0.177 175.842 176.000 0.032 0.000 0.907 142 Q CA -0.064 55.759 55.803 0.032 0.000 0.948 142 Q CB 0.504 29.256 28.738 0.023 0.000 1.033 142 Q HN 0.112 nan 8.270 nan 0.000 0.471 143 D N 0.756 121.181 120.400 0.042 0.000 3.077 143 D HA -0.184 4.456 4.640 0.000 0.000 0.217 143 D C -0.942 175.381 176.300 0.038 0.000 1.162 143 D CA 0.928 54.953 54.000 0.041 0.000 0.943 143 D CB -0.367 40.451 40.800 0.030 0.000 1.122 143 D HN 0.442 nan 8.370 nan 0.000 0.413 144 E N 0.080 120.301 120.200 0.035 0.000 2.289 144 E HA 0.274 4.624 4.350 0.000 0.000 0.278 144 E C 0.081 176.700 176.600 0.031 0.000 1.032 144 E CA -0.901 55.515 56.400 0.027 0.000 0.854 144 E CB 1.143 30.854 29.700 0.017 0.000 1.046 144 E HN 0.187 nan 8.360 nan 0.000 0.409 145 L N 5.380 126.620 121.223 0.028 0.000 2.500 145 L HA 0.046 4.386 4.340 0.000 0.000 0.272 145 L C 0.525 177.404 176.870 0.015 0.000 1.149 145 L CA 0.730 55.587 54.840 0.028 0.000 0.897 145 L CB 0.175 42.249 42.059 0.025 0.000 1.178 145 L HN 0.639 nan 8.230 nan 0.000 0.473 146 I N 2.195 122.769 120.570 0.007 0.000 3.939 146 I HA 0.624 4.794 4.170 0.000 0.000 0.313 146 I C 0.558 176.658 176.117 -0.028 0.000 1.274 146 I CA 0.227 61.522 61.300 -0.008 0.000 1.301 146 I CB 0.193 38.177 38.000 -0.027 0.000 1.105 146 I HN 0.600 nan 8.210 nan 0.000 0.427 147 A N 1.310 124.092 122.820 -0.062 0.000 2.604 147 A HA 0.699 5.019 4.320 0.000 0.000 0.295 147 A C -0.912 176.614 177.584 -0.096 0.000 1.067 147 A CA -0.230 51.716 52.037 -0.153 0.000 0.683 147 A CB 1.677 20.468 19.000 -0.350 0.000 1.281 147 A HN 0.370 nan 8.150 nan 0.000 0.407 148 V N -1.095 118.756 119.914 -0.106 0.000 2.914 148 V HA 1.046 5.166 4.120 0.000 0.000 0.314 148 V C 0.032 176.096 176.094 -0.050 0.000 1.084 148 V CA 0.005 62.284 62.300 -0.036 0.000 0.963 148 V CB 1.551 33.373 31.823 -0.001 0.000 1.025 148 V HN 2.041 nan 8.190 nan 0.000 0.432 149 G N 1.065 109.871 108.800 0.010 0.000 2.706 149 G HA2 0.620 4.580 3.960 0.000 0.000 0.297 149 G HA3 0.620 4.580 3.960 0.000 0.000 0.297 149 G C -1.175 173.766 174.900 0.069 0.000 1.403 149 G CA -0.650 44.468 45.100 0.030 0.000 0.954 149 G HN 0.933 nan 8.290 nan 0.000 0.500 150 S N -0.154 115.593 115.700 0.079 0.000 2.530 150 S HA 0.658 5.128 4.470 0.000 0.000 0.322 150 S C -0.369 174.262 174.600 0.051 0.000 1.085 150 S CA -0.511 57.722 58.200 0.054 0.000 1.096 150 S CB 1.581 64.787 63.200 0.010 0.000 0.988 150 S HN 0.606 nan 8.310 nan 0.000 0.466 151 V N 2.623 122.581 119.914 0.073 0.000 2.588 151 V HA 0.551 4.671 4.120 0.000 0.000 0.304 151 V C -0.228 175.926 176.094 0.099 0.000 1.042 151 V CA -0.677 61.677 62.300 0.090 0.000 0.877 151 V CB 2.132 34.064 31.823 0.181 0.000 0.996 151 V HN 0.777 nan 8.190 nan 0.000 0.425 152 S N 3.440 119.159 115.700 0.032 0.000 2.449 152 S HA 0.726 5.196 4.470 0.000 0.000 0.310 152 S C -1.208 173.405 174.600 0.023 0.000 1.096 152 S CA -0.353 57.880 58.200 0.055 0.000 1.095 152 S CB 0.730 63.931 63.200 0.001 0.000 1.007 152 S HN 0.571 nan 8.310 nan 0.000 0.474 153 Y N 2.631 123.004 120.300 0.122 0.000 2.429 153 Y HA 0.668 5.218 4.550 0.000 0.000 0.342 153 Y C 0.264 176.303 175.900 0.233 0.000 1.004 153 Y CA -0.949 57.258 58.100 0.177 0.000 1.075 153 Y CB 1.218 39.818 38.460 0.233 0.000 1.214 153 Y HN 0.595 nan 8.280 nan 0.000 0.455 154 I N 0.617 121.374 120.570 0.312 0.000 2.785 154 I HA 0.554 4.724 4.170 0.000 0.000 0.302 154 I C -1.567 174.599 176.117 0.081 0.000 1.069 154 I CA -1.199 60.220 61.300 0.198 0.000 1.045 154 I CB 2.242 40.302 38.000 0.099 0.000 1.236 154 I HN 0.382 nan 8.210 nan 0.000 0.429 155 L N 5.114 126.270 121.223 -0.111 0.000 2.295 155 L HA 0.385 4.725 4.340 0.000 0.000 0.288 155 L C 0.361 177.186 176.870 -0.076 0.000 1.079 155 L CA -0.457 54.271 54.840 -0.187 0.000 0.830 155 L CB 1.179 42.999 42.059 -0.397 0.000 1.200 155 L HN 0.525 nan 8.230 nan 0.000 0.438 156 V N 0.000 119.898 119.914 -0.027 0.000 2.409 156 V HA 0.000 4.120 4.120 0.000 0.000 0.244 156 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 156 V CB 0.000 31.827 31.823 0.007 0.000 1.184 156 V HN 0.000 nan 8.190 nan 0.000 0.556