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 2wh4_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.305 177.300 0.008 0.000 1.155 2 P CA 0.000 63.107 63.100 0.012 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 L N 0.448 121.665 121.223 -0.010 0.000 2.815 3 L HA 0.445 4.785 4.340 -0.000 0.000 0.241 3 L C -1.092 175.743 176.870 -0.058 0.000 1.047 3 L CA 1.173 56.001 54.840 -0.021 0.000 0.939 3 L CB 0.608 42.652 42.059 -0.024 0.000 1.490 3 L HN 0.430 nan 8.230 nan 0.000 0.510 4 D N 0.359 120.714 120.400 -0.075 0.000 2.857 4 D HA 0.515 5.155 4.640 -0.000 0.000 0.227 4 D C -0.688 175.551 176.300 -0.102 0.000 1.192 4 D CA -0.126 53.792 54.000 -0.136 0.000 0.857 4 D CB 2.343 43.043 40.800 -0.166 0.000 1.645 4 D HN 0.036 nan 8.370 nan 0.000 0.482 5 V N -2.314 117.524 119.914 -0.127 0.000 3.103 5 V HA 0.835 4.955 4.120 -0.000 0.000 0.311 5 V C 1.357 177.396 176.094 -0.091 0.000 1.322 5 V CA -0.194 62.065 62.300 -0.068 0.000 1.063 5 V CB 0.668 32.493 31.823 0.003 0.000 1.090 5 V HN 0.785 nan 8.190 nan 0.000 0.462 6 A N -0.040 122.757 122.820 -0.038 0.000 1.908 6 A HA -0.087 4.233 4.320 -0.000 0.000 0.211 6 A C 1.897 179.457 177.584 -0.039 0.000 1.225 6 A CA 2.629 54.648 52.037 -0.030 0.000 0.689 6 A CB -1.445 17.555 19.000 0.001 0.000 0.843 6 A HN 1.128 nan 8.150 nan 0.000 0.472 7 L N -0.962 120.285 121.223 0.040 0.000 2.113 7 L HA -0.360 3.980 4.340 -0.000 0.000 0.221 7 L C 2.649 179.426 176.870 -0.156 0.000 1.084 7 L CA 2.299 57.210 54.840 0.117 0.000 0.787 7 L CB -0.630 41.681 42.059 0.420 0.000 0.893 7 L HN 0.539 nan 8.230 nan 0.000 0.440 8 K N 0.202 120.359 120.400 -0.405 0.000 2.044 8 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 8 K C 2.159 178.426 176.600 -0.555 0.000 1.049 8 K CA 1.614 57.382 56.287 -0.865 0.000 0.927 8 K CB -0.099 31.983 32.500 -0.697 0.000 0.713 8 K HN 0.183 nan 8.250 nan 0.000 0.443 9 R N 0.021 120.330 120.500 -0.319 0.000 2.055 9 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 9 R C 2.350 178.625 176.300 -0.042 0.000 1.143 9 R CA 1.464 57.454 56.100 -0.184 0.000 0.945 9 R CB -0.363 29.859 30.300 -0.131 0.000 0.841 9 R HN 0.139 nan 8.270 nan 0.000 0.429 10 K N 0.198 120.586 120.400 -0.021 0.000 2.013 10 K HA -0.316 4.004 4.320 -0.000 0.000 0.225 10 K C 2.134 178.784 176.600 0.085 0.000 1.056 10 K CA 2.310 58.617 56.287 0.034 0.000 0.971 10 K CB -0.522 32.011 32.500 0.056 0.000 0.731 10 K HN 0.100 nan 8.250 nan 0.000 0.450 11 Y N 0.406 120.715 120.300 0.015 0.000 2.069 11 Y HA -0.357 4.193 4.550 -0.000 0.000 0.278 11 Y C 2.037 178.000 175.900 0.105 0.000 1.175 11 Y CA 2.115 60.265 58.100 0.083 0.000 1.134 11 Y CB -0.755 37.747 38.460 0.070 0.000 0.965 11 Y HN 0.208 nan 8.280 nan 0.000 0.498 12 Y N 0.907 121.070 120.300 -0.228 0.000 2.044 12 Y HA -0.208 4.342 4.550 -0.000 0.000 0.264 12 Y C 1.680 177.438 175.900 -0.237 0.000 1.111 12 Y CA 1.778 59.710 58.100 -0.281 0.000 1.088 12 Y CB -1.238 37.126 38.460 -0.161 0.000 0.981 12 Y HN 0.345 nan 8.280 nan 0.000 0.478 13 E N 1.018 121.242 120.200 0.040 0.000 1.979 13 E HA 0.208 4.558 4.350 -0.000 0.000 0.285 13 E C 0.104 176.685 176.600 -0.032 0.000 1.188 13 E CA 0.314 56.704 56.400 -0.017 0.000 1.214 13 E CB 0.403 30.101 29.700 -0.002 0.000 1.210 13 E HN 0.656 nan 8.360 nan 0.000 0.477 14 E N 0.546 120.709 120.200 -0.062 0.000 2.210 14 E HA -0.164 4.186 4.350 -0.000 0.000 0.287 14 E C 0.931 177.499 176.600 -0.053 0.000 1.062 14 E CA 0.426 56.803 56.400 -0.039 0.000 2.172 14 E CB -0.586 29.109 29.700 -0.008 0.000 2.542 14 E HN 0.140 nan 8.360 nan 0.000 1.153 15 V N 2.811 122.697 119.914 -0.046 0.000 2.380 15 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 15 V C 2.419 178.436 176.094 -0.129 0.000 1.063 15 V CA 2.215 64.502 62.300 -0.021 0.000 1.055 15 V CB -0.738 31.150 31.823 0.107 0.000 0.657 15 V HN 0.272 nan 8.190 nan 0.000 0.455 16 R N 0.200 120.487 120.500 -0.355 0.000 2.070 16 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 16 R C 0.421 176.625 176.300 -0.160 0.000 1.138 16 R CA 2.109 57.974 56.100 -0.392 0.000 0.936 16 R CB -2.168 27.776 30.300 -0.593 0.000 0.839 16 R HN 0.483 nan 8.270 nan 0.000 0.429 17 P HA -0.148 nan 4.420 nan 0.000 0.214 17 P C 1.081 178.369 177.300 -0.020 0.000 1.162 17 P CA 1.227 64.288 63.100 -0.064 0.000 0.879 17 P CB -0.039 31.624 31.700 -0.062 0.000 0.786 18 E N 0.433 120.625 120.200 -0.014 0.000 2.169 18 E HA -0.204 4.146 4.350 -0.000 0.000 0.202 18 E C 2.085 178.724 176.600 0.064 0.000 1.016 18 E CA 1.479 57.891 56.400 0.020 0.000 0.817 18 E CB -1.289 28.430 29.700 0.031 0.000 0.736 18 E HN 0.238 nan 8.360 nan 0.000 0.462 19 L N -0.322 120.956 121.223 0.092 0.000 2.068 19 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 19 L C 2.545 179.490 176.870 0.124 0.000 1.076 19 L CA 1.024 55.978 54.840 0.192 0.000 0.753 19 L CB -0.403 41.782 42.059 0.211 0.000 0.910 19 L HN 0.163 nan 8.230 nan 0.000 0.439 20 I N -0.789 119.833 120.570 0.087 0.000 2.399 20 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 20 I C 2.759 178.857 176.117 -0.031 0.000 1.146 20 I CA 0.696 62.019 61.300 0.038 0.000 1.412 20 I CB -0.516 37.519 38.000 0.058 0.000 1.076 20 I HN 0.319 nan 8.210 nan 0.000 0.432 21 R N 2.090 122.587 120.500 -0.005 0.000 2.124 21 R HA -0.098 4.242 4.340 -0.000 0.000 0.215 21 R C 2.304 178.565 176.300 -0.065 0.000 1.145 21 R CA 1.606 57.688 56.100 -0.029 0.000 0.898 21 R CB -0.736 29.554 30.300 -0.017 0.000 0.790 21 R HN 0.180 nan 8.270 nan 0.000 0.458 22 R N -0.838 119.624 120.500 -0.064 0.000 2.196 22 R HA -0.218 4.122 4.340 -0.000 0.000 0.259 22 R C 2.232 178.273 176.300 -0.431 0.000 1.154 22 R CA 2.493 58.456 56.100 -0.229 0.000 0.976 22 R CB -0.416 29.741 30.300 -0.238 0.000 0.888 22 R HN 0.306 nan 8.270 nan 0.000 0.453 23 F N -1.888 117.897 119.950 -0.274 0.000 2.602 23 F HA 0.309 4.836 4.527 -0.000 0.000 0.284 23 F C 1.129 176.661 175.800 -0.447 0.000 1.111 23 F CA 0.463 58.223 58.000 -0.401 0.000 1.405 23 F CB 0.349 38.956 39.000 -0.655 0.000 1.121 23 F HN 0.136 nan 8.300 nan 0.000 0.603 24 G N 1.052 109.687 108.800 -0.275 0.000 2.788 24 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.249 24 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.249 24 G C -1.189 173.627 174.900 -0.140 0.000 1.008 24 G CA -0.787 44.214 45.100 -0.164 0.000 1.220 24 G HN 0.112 nan 8.290 nan 0.000 0.506 25 Y N 1.534 121.881 120.300 0.077 0.000 2.331 25 Y HA 0.428 4.978 4.550 -0.000 0.000 0.338 25 Y C 1.532 177.456 175.900 0.041 0.000 0.992 25 Y CA -1.401 56.733 58.100 0.056 0.000 1.121 25 Y CB 1.710 40.191 38.460 0.036 0.000 1.184 25 Y HN 0.489 nan 8.280 nan 0.000 0.469 26 Q N 0.663 120.598 119.800 0.225 0.000 2.378 26 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 26 Q C -0.105 175.967 176.000 0.120 0.000 0.954 26 Q CA 0.600 56.484 55.803 0.135 0.000 0.901 26 Q CB 0.286 29.091 28.738 0.112 0.000 0.981 26 Q HN 0.463 nan 8.270 nan 0.000 0.483 27 N N -0.094 118.685 118.700 0.133 0.000 2.249 27 N HA 0.123 4.863 4.740 -0.000 0.000 0.296 27 N C 0.765 176.309 175.510 0.057 0.000 1.051 27 N CA -0.250 52.871 53.050 0.120 0.000 0.815 27 N CB 2.303 40.891 38.487 0.168 0.000 1.487 27 N HN -0.279 nan 8.380 nan 0.000 0.475 28 V N 2.323 122.231 119.914 -0.010 0.000 2.511 28 V HA -0.247 3.873 4.120 -0.000 0.000 0.257 28 V C 1.329 177.147 176.094 -0.460 0.000 1.088 28 V CA 1.874 64.026 62.300 -0.247 0.000 1.098 28 V CB -0.528 31.084 31.823 -0.352 0.000 0.674 28 V HN 0.681 nan 8.190 nan 0.000 0.470 29 W N -0.307 120.962 121.300 -0.050 0.000 2.525 29 W HA 0.084 4.744 4.660 -0.000 0.000 0.288 29 W C 2.390 178.817 176.519 -0.153 0.000 1.200 29 W CA 0.423 57.724 57.345 -0.073 0.000 1.349 29 W CB -0.472 28.959 29.460 -0.049 0.000 1.102 29 W HN 0.116 nan 8.180 nan 0.000 0.558 30 E N 0.376 120.561 120.200 -0.025 0.000 2.339 30 E HA -0.181 4.169 4.350 -0.000 0.000 0.201 30 E C 0.762 176.868 176.600 -0.824 0.000 1.015 30 E CA 0.763 56.971 56.400 -0.320 0.000 0.841 30 E CB -0.264 29.272 29.700 -0.272 0.000 0.754 30 E HN -0.001 nan 8.360 nan 0.000 0.508 31 V N 1.925 121.475 119.914 -0.606 0.000 2.405 31 V HA 0.153 4.273 4.120 -0.000 0.000 0.264 31 V C -2.429 173.562 176.094 -0.171 0.000 1.048 31 V CA -2.259 59.747 62.300 -0.489 0.000 0.966 31 V CB 0.712 32.512 31.823 -0.039 0.000 1.015 31 V HN -0.106 nan 8.190 nan 0.000 0.477 32 P HA 0.064 nan 4.420 nan 0.000 0.265 32 P C -0.901 176.500 177.300 0.168 0.000 1.167 32 P CA 0.708 63.822 63.100 0.023 0.000 0.760 32 P CB 0.282 32.002 31.700 0.032 0.000 0.783 33 R N 1.721 122.286 120.500 0.108 0.000 2.855 33 R HA 0.594 4.934 4.340 -0.000 0.000 0.266 33 R C -1.127 175.163 176.300 -0.017 0.000 1.034 33 R CA -0.979 55.148 56.100 0.045 0.000 0.944 33 R CB 0.427 30.785 30.300 0.096 0.000 1.219 33 R HN 0.178 nan 8.270 nan 0.000 0.474 34 L N 2.322 123.487 121.223 -0.097 0.000 2.278 34 L HA 0.228 4.567 4.340 -0.000 0.000 0.287 34 L C 1.280 178.100 176.870 -0.083 0.000 1.072 34 L CA 0.570 55.323 54.840 -0.146 0.000 0.819 34 L CB 0.648 42.458 42.059 -0.415 0.000 1.176 34 L HN 0.668 nan 8.230 nan 0.000 0.435 35 E N 3.307 123.477 120.200 -0.049 0.000 2.016 35 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 35 E C 0.183 176.749 176.600 -0.057 0.000 0.985 35 E CA 1.099 57.484 56.400 -0.025 0.000 0.802 35 E CB 0.310 30.003 29.700 -0.012 0.000 0.762 35 E HN 0.604 nan 8.360 nan 0.000 0.448 36 K N -1.126 119.222 120.400 -0.086 0.000 2.597 36 K HA 0.397 4.717 4.320 -0.000 0.000 0.282 36 K C -1.402 175.123 176.600 -0.125 0.000 0.975 36 K CA -0.598 55.625 56.287 -0.107 0.000 0.867 36 K CB 1.768 34.220 32.500 -0.079 0.000 1.465 36 K HN -0.153 nan 8.250 nan 0.000 0.417 37 V N 1.796 121.618 119.914 -0.154 0.000 2.378 37 V HA 0.304 4.424 4.120 -0.000 0.000 0.288 37 V C -0.793 175.182 176.094 -0.199 0.000 1.016 37 V CA -0.752 61.449 62.300 -0.165 0.000 0.840 37 V CB 1.553 33.261 31.823 -0.192 0.000 0.994 37 V HN 0.562 nan 8.190 nan 0.000 0.431 38 V N 6.768 126.586 119.914 -0.161 0.000 2.220 38 V HA 0.347 4.467 4.120 -0.000 0.000 0.265 38 V C 0.054 176.054 176.094 -0.157 0.000 1.078 38 V CA -0.524 61.682 62.300 -0.157 0.000 0.872 38 V CB 0.758 32.513 31.823 -0.113 0.000 1.121 38 V HN 0.813 nan 8.190 nan 0.000 0.460 39 I N 1.416 121.860 120.570 -0.211 0.000 2.634 39 I HA 0.528 4.698 4.170 -0.000 0.000 0.284 39 I C -0.056 175.983 176.117 -0.131 0.000 1.124 39 I CA 0.526 61.722 61.300 -0.173 0.000 1.417 39 I CB 0.663 38.517 38.000 -0.244 0.000 1.396 39 I HN 0.524 nan 8.210 nan 0.000 0.571 40 N N 4.876 123.521 118.700 -0.092 0.000 2.478 40 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 40 N C -1.620 173.856 175.510 -0.057 0.000 1.090 40 N CA -0.515 52.490 53.050 -0.076 0.000 0.911 40 N CB 1.758 40.203 38.487 -0.070 0.000 1.546 40 N HN 0.835 nan 8.380 nan 0.000 0.500 41 Q N 2.304 122.073 119.800 -0.053 0.000 2.406 41 Q HA 0.257 4.597 4.340 -0.000 0.000 0.242 41 Q C 1.340 177.317 176.000 -0.038 0.000 1.036 41 Q CA -0.407 55.373 55.803 -0.038 0.000 0.904 41 Q CB 0.871 29.588 28.738 -0.035 0.000 1.244 41 Q HN 0.864 nan 8.270 nan 0.000 0.478 42 G N 3.412 112.188 108.800 -0.038 0.000 2.940 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 42 G C 0.578 175.454 174.900 -0.040 0.000 1.322 42 G CA 0.622 45.697 45.100 -0.042 0.000 0.781 42 G HN 0.556 nan 8.290 nan 0.000 0.728 43 L N -2.502 118.698 121.223 -0.039 0.000 8.367 43 L HA -0.042 4.298 4.340 -0.000 0.000 0.115 43 L C 1.720 178.566 176.870 -0.041 0.000 1.071 43 L CA 1.662 56.481 54.840 -0.035 0.000 1.095 43 L CB -1.459 40.583 42.059 -0.028 0.000 3.038 43 L HN 2.116 nan 8.230 nan 0.000 1.271 44 G N -0.649 108.134 108.800 -0.027 0.000 2.278 44 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.210 44 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.210 44 G C 0.761 175.658 174.900 -0.004 0.000 1.000 44 G CA 0.913 46.001 45.100 -0.020 0.000 0.635 44 G HN 0.833 nan 8.290 nan 0.000 0.495 45 E N 1.246 121.439 120.200 -0.012 0.000 2.396 45 E HA 0.124 4.474 4.350 -0.000 0.000 0.200 45 E C 1.285 177.891 176.600 0.010 0.000 1.023 45 E CA 1.114 57.514 56.400 0.001 0.000 0.857 45 E CB -0.234 29.461 29.700 -0.008 0.000 0.775 45 E HN 1.014 nan 8.360 nan 0.000 0.525 46 A N 1.185 124.009 122.820 0.006 0.000 2.582 46 A HA 0.298 4.618 4.320 -0.000 0.000 0.336 46 A C 0.402 177.996 177.584 0.016 0.000 1.445 46 A CA -0.543 51.498 52.037 0.008 0.000 0.997 46 A CB 0.387 19.386 19.000 -0.001 0.000 1.148 46 A HN 0.068 nan 8.150 nan 0.000 0.514 47 K N 0.932 121.346 120.400 0.024 0.000 2.737 47 K HA 0.156 4.476 4.320 -0.000 0.000 0.222 47 K C -0.235 176.377 176.600 0.022 0.000 1.609 47 K CA 0.016 56.321 56.287 0.029 0.000 0.976 47 K CB 0.166 32.698 32.500 0.053 0.000 1.947 47 K HN 0.617 nan 8.250 nan 0.000 0.433 48 E N 1.315 121.529 120.200 0.024 0.000 2.314 48 E HA 0.115 4.465 4.350 -0.000 0.000 0.262 48 E C -0.948 175.658 176.600 0.010 0.000 1.093 48 E CA 0.144 56.553 56.400 0.015 0.000 0.908 48 E CB 0.838 30.547 29.700 0.015 0.000 1.091 48 E HN 0.266 nan 8.360 nan 0.000 0.425 49 D N 0.970 121.373 120.400 0.006 0.000 2.914 49 D HA -0.180 4.460 4.640 -0.000 0.000 0.226 49 D C -1.211 175.091 176.300 0.002 0.000 1.112 49 D CA 0.851 54.853 54.000 0.004 0.000 0.778 49 D CB -1.173 39.630 40.800 0.004 0.000 1.095 49 D HN 0.827 nan 8.370 nan 0.000 0.436 50 A N 0.233 123.054 122.820 0.002 0.000 1.726 50 A HA -0.207 4.113 4.320 -0.000 0.000 0.224 50 A C 0.280 177.864 177.584 0.001 0.000 1.317 50 A CA 0.949 52.987 52.037 0.001 0.000 0.685 50 A CB -0.270 18.730 19.000 -0.000 0.000 1.175 50 A HN 0.319 nan 8.150 nan 0.000 0.230 51 R N 1.878 122.379 120.500 0.001 0.000 2.401 51 R HA 0.362 4.702 4.340 -0.000 0.000 0.299 51 R C 1.081 177.380 176.300 -0.002 0.000 1.064 51 R CA -0.144 55.956 56.100 0.001 0.000 1.000 51 R CB 0.230 30.532 30.300 0.003 0.000 0.973 51 R HN 0.685 nan 8.270 nan 0.000 0.438 52 I N 2.138 122.706 120.570 -0.003 0.000 5.993 52 I HA 0.091 4.261 4.170 -0.000 0.000 0.233 52 I C 1.489 177.601 176.117 -0.008 0.000 0.825 52 I CA -0.348 60.949 61.300 -0.006 0.000 2.082 52 I CB -0.806 37.191 38.000 -0.006 0.000 1.414 52 I HN 0.566 nan 8.210 nan 0.000 0.482 53 L N 1.922 123.140 121.223 -0.009 0.000 3.737 53 L HA -0.219 4.121 4.340 -0.000 0.000 0.418 53 L C 0.832 177.694 176.870 -0.014 0.000 1.216 53 L CA 0.056 54.890 54.840 -0.011 0.000 0.915 53 L CB -1.221 40.832 42.059 -0.011 0.000 1.834 53 L HN 0.542 nan 8.230 nan 0.000 0.943 54 E N -0.546 119.647 120.200 -0.013 0.000 2.447 54 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 54 E C 1.875 178.465 176.600 -0.016 0.000 1.028 54 E CA 0.109 56.501 56.400 -0.015 0.000 0.876 54 E CB 0.249 29.942 29.700 -0.012 0.000 0.885 54 E HN 0.394 nan 8.360 nan 0.000 0.500 55 K N 1.630 122.021 120.400 -0.015 0.000 2.044 55 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 55 K C 1.822 178.411 176.600 -0.018 0.000 1.049 55 K CA 1.015 57.293 56.287 -0.015 0.000 0.945 55 K CB -0.223 32.269 32.500 -0.014 0.000 0.724 55 K HN 0.039 nan 8.250 nan 0.000 0.440 56 A N 0.736 123.545 122.820 -0.019 0.000 2.234 56 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 56 A C 2.022 179.589 177.584 -0.028 0.000 1.167 56 A CA 1.815 53.839 52.037 -0.021 0.000 0.698 56 A CB -0.430 18.559 19.000 -0.019 0.000 0.779 56 A HN 0.406 nan 8.150 nan 0.000 0.475 57 A N -0.013 122.791 122.820 -0.027 0.000 1.881 57 A HA 0.071 4.391 4.320 -0.000 0.000 0.210 57 A C 2.049 179.612 177.584 -0.035 0.000 1.239 57 A CA 1.185 53.203 52.037 -0.033 0.000 0.629 57 A CB -0.441 18.542 19.000 -0.028 0.000 0.906 57 A HN 0.603 nan 8.150 nan 0.000 0.460 58 Q N 0.205 119.988 119.800 -0.028 0.000 2.378 58 Q HA 0.006 4.346 4.340 -0.000 0.000 0.205 58 Q C 1.527 177.511 176.000 -0.028 0.000 0.954 58 Q CA 1.720 57.507 55.803 -0.027 0.000 0.901 58 Q CB -0.310 28.416 28.738 -0.019 0.000 0.981 58 Q HN 0.732 nan 8.270 nan 0.000 0.483 59 E N 0.298 120.481 120.200 -0.027 0.000 2.017 59 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 59 E C 1.784 178.358 176.600 -0.043 0.000 0.997 59 E CA 1.155 57.540 56.400 -0.025 0.000 0.804 59 E CB -0.168 29.520 29.700 -0.020 0.000 0.757 59 E HN 0.417 nan 8.360 nan 0.000 0.448 60 L N 1.171 122.360 121.223 -0.057 0.000 2.051 60 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 60 L C 2.343 179.156 176.870 -0.095 0.000 1.076 60 L CA 2.284 57.070 54.840 -0.091 0.000 0.758 60 L CB -1.509 40.500 42.059 -0.083 0.000 0.890 60 L HN 0.253 nan 8.230 nan 0.000 0.433 61 A N -0.798 121.983 122.820 -0.066 0.000 2.032 61 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 61 A C 2.131 179.689 177.584 -0.044 0.000 1.165 61 A CA 1.768 53.773 52.037 -0.054 0.000 0.645 61 A CB -0.444 18.533 19.000 -0.038 0.000 0.807 61 A HN 0.448 nan 8.150 nan 0.000 0.453 62 L N -0.199 121.001 121.223 -0.039 0.000 2.034 62 L HA -0.050 4.290 4.340 -0.000 0.000 0.203 62 L C 2.481 179.334 176.870 -0.028 0.000 1.074 62 L CA 1.861 56.688 54.840 -0.021 0.000 0.748 62 L CB -0.951 41.103 42.059 -0.007 0.000 0.905 62 L HN 0.633 nan 8.230 nan 0.000 0.439 63 I N -3.751 116.772 120.570 -0.078 0.000 2.623 63 I HA -0.247 3.923 4.170 -0.000 0.000 0.261 63 I C 2.131 178.214 176.117 -0.057 0.000 1.204 63 I CA 1.913 63.120 61.300 -0.157 0.000 1.444 63 I CB -0.615 37.098 38.000 -0.478 0.000 1.094 63 I HN 0.344 nan 8.210 nan 0.000 0.451 64 T N -0.443 114.079 114.554 -0.054 0.000 3.114 64 T HA 0.409 4.759 4.350 -0.000 0.000 0.240 64 T C 1.475 176.173 174.700 -0.004 0.000 0.983 64 T CA 1.012 63.087 62.100 -0.042 0.000 1.151 64 T CB -0.072 68.708 68.868 -0.145 0.000 0.974 64 T HN 0.685 nan 8.240 nan 0.000 0.442 65 G N 1.101 109.891 108.800 -0.017 0.000 2.159 65 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.227 65 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.227 65 G C -0.122 174.767 174.900 -0.020 0.000 0.986 65 G CA 0.189 45.287 45.100 -0.003 0.000 0.651 65 G HN 0.683 nan 8.290 nan 0.000 0.523 66 Q N -0.541 119.233 119.800 -0.043 0.000 2.345 66 Q HA 0.476 4.816 4.340 -0.000 0.000 0.275 66 Q C -0.941 175.027 176.000 -0.054 0.000 1.063 66 Q CA -1.103 54.671 55.803 -0.048 0.000 0.819 66 Q CB 1.611 30.311 28.738 -0.063 0.000 1.356 66 Q HN 0.128 nan 8.270 nan 0.000 0.418 67 K N 2.203 122.577 120.400 -0.043 0.000 2.383 67 K HA 0.253 4.573 4.320 -0.000 0.000 0.286 67 K C -2.515 174.054 176.600 -0.051 0.000 1.051 67 K CA -1.413 54.849 56.287 -0.042 0.000 0.974 67 K CB -0.279 32.202 32.500 -0.032 0.000 0.968 67 K HN 0.170 nan 8.250 nan 0.000 0.475 68 P HA 0.153 nan 4.420 nan 0.000 0.281 68 P C -0.989 176.282 177.300 -0.049 0.000 1.252 68 P CA -0.426 62.637 63.100 -0.063 0.000 0.778 68 P CB 1.215 32.875 31.700 -0.067 0.000 0.895 69 A N 3.763 126.553 122.820 -0.049 0.000 2.328 69 A HA 0.382 4.702 4.320 -0.000 0.000 0.284 69 A C 0.254 177.815 177.584 -0.038 0.000 1.160 69 A CA -0.447 51.566 52.037 -0.039 0.000 0.818 69 A CB 0.148 19.125 19.000 -0.038 0.000 1.087 69 A HN 0.389 nan 8.150 nan 0.000 0.504 70 V N 2.028 121.923 119.914 -0.031 0.000 3.096 70 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 70 V C 1.030 177.108 176.094 -0.028 0.000 1.088 70 V CA 0.632 62.915 62.300 -0.028 0.000 1.129 70 V CB 1.233 33.042 31.823 -0.023 0.000 1.014 70 V HN 1.105 nan 8.190 nan 0.000 0.486 71 T N 1.871 116.409 114.554 -0.026 0.000 2.893 71 T HA 0.724 5.074 4.350 -0.000 0.000 0.293 71 T C -0.716 173.973 174.700 -0.020 0.000 1.027 71 T CA -1.052 61.034 62.100 -0.025 0.000 0.988 71 T CB 1.750 70.600 68.868 -0.029 0.000 1.043 71 T HN 0.605 nan 8.240 nan 0.000 0.461 72 R N 1.030 121.520 120.500 -0.017 0.000 2.778 72 R HA 0.748 5.088 4.340 -0.000 0.000 0.277 72 R C -0.110 176.184 176.300 -0.011 0.000 0.977 72 R CA -1.165 54.928 56.100 -0.012 0.000 0.950 72 R CB 1.701 31.995 30.300 -0.010 0.000 1.165 72 R HN 0.889 nan 8.270 nan 0.000 0.474 73 A N 2.272 125.088 122.820 -0.007 0.000 2.537 73 A HA 0.015 4.335 4.320 -0.000 0.000 0.260 73 A C 0.722 178.303 177.584 -0.005 0.000 1.082 73 A CA 0.177 52.211 52.037 -0.005 0.000 0.765 73 A CB 0.105 19.107 19.000 0.002 0.000 1.019 73 A HN 0.806 nan 8.150 nan 0.000 0.507 74 K N 2.063 122.459 120.400 -0.007 0.000 2.025 74 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 74 K C 1.039 177.636 176.600 -0.004 0.000 1.049 74 K CA 1.308 57.590 56.287 -0.007 0.000 0.933 74 K CB -0.042 32.452 32.500 -0.009 0.000 0.714 74 K HN 0.705 nan 8.250 nan 0.000 0.438 75 K N 0.111 120.510 120.400 -0.002 0.000 2.842 75 K HA 0.138 4.458 4.320 -0.000 0.000 0.310 75 K C 0.474 177.077 176.600 0.005 0.000 0.992 75 K CA 0.032 56.320 56.287 0.002 0.000 1.207 75 K CB 0.939 33.441 32.500 0.003 0.000 1.478 75 K HN -0.001 nan 8.250 nan 0.000 0.601 76 S N 0.335 116.040 115.700 0.008 0.000 2.701 76 S HA 0.245 4.715 4.470 -0.000 0.000 0.228 76 S C -0.163 174.447 174.600 0.017 0.000 0.948 76 S CA -0.671 57.536 58.200 0.011 0.000 1.129 76 S CB -0.081 63.124 63.200 0.007 0.000 1.352 76 S HN 0.277 nan 8.310 nan 0.000 0.446 77 I N 2.638 123.223 120.570 0.025 0.000 2.826 77 I HA 0.030 4.200 4.170 -0.000 0.000 0.295 77 I C 1.615 177.758 176.117 0.044 0.000 1.213 77 I CA 0.504 61.826 61.300 0.036 0.000 1.436 77 I CB 0.916 38.945 38.000 0.050 0.000 1.348 77 I HN 0.607 nan 8.210 nan 0.000 0.570 78 S N 4.743 120.464 115.700 0.035 0.000 2.452 78 S HA -0.020 4.450 4.470 -0.000 0.000 0.225 78 S C 1.468 176.082 174.600 0.023 0.000 1.057 78 S CA 0.397 58.610 58.200 0.021 0.000 0.949 78 S CB -0.041 63.162 63.200 0.005 0.000 0.836 78 S HN 0.727 nan 8.310 nan 0.000 0.518 79 N N 0.117 118.840 118.700 0.039 0.000 2.389 79 N HA -0.082 4.658 4.740 -0.000 0.000 0.194 79 N C -0.555 175.002 175.510 0.078 0.000 1.008 79 N CA 1.101 54.179 53.050 0.047 0.000 0.898 79 N CB -0.140 38.392 38.487 0.075 0.000 0.957 79 N HN 0.404 nan 8.380 nan 0.000 0.447 80 F N 0.501 120.448 119.950 -0.005 0.000 3.228 80 F HA 0.271 4.798 4.527 -0.000 0.000 0.385 80 F C -0.731 175.066 175.800 -0.005 0.000 1.247 80 F CA -0.989 57.009 58.000 -0.005 0.000 1.211 80 F CB 0.604 39.601 39.000 -0.005 0.000 1.719 80 F HN -0.275 nan 8.300 nan 0.000 0.630 81 K N 5.014 125.435 120.400 0.034 0.000 2.421 81 K HA -0.109 4.211 4.320 -0.000 0.000 0.244 81 K C -0.579 176.078 176.600 0.095 0.000 1.092 81 K CA 1.030 57.345 56.287 0.047 0.000 1.129 81 K CB 0.105 32.620 32.500 0.024 0.000 0.690 81 K HN 0.783 nan 8.250 nan 0.000 0.412 82 L N -0.621 120.632 121.223 0.050 0.000 0.685 82 L HA -0.210 4.130 4.340 -0.000 0.000 0.366 82 L C -0.295 176.596 176.870 0.035 0.000 1.004 82 L CA 0.265 55.130 54.840 0.041 0.000 1.217 82 L CB -0.229 41.859 42.059 0.049 0.000 0.449 82 L HN 1.052 nan 8.230 nan 0.000 0.269 83 R N 1.984 122.497 120.500 0.021 0.000 3.317 83 R HA 0.700 5.040 4.340 -0.000 0.000 0.259 83 R C 0.439 176.745 176.300 0.009 0.000 1.143 83 R CA -0.117 55.993 56.100 0.016 0.000 0.969 83 R CB 0.008 30.317 30.300 0.014 0.000 1.465 83 R HN 0.398 nan 8.270 nan 0.000 0.430 84 K N -1.027 119.377 120.400 0.007 0.000 9.800 84 K HA -0.334 3.986 4.320 -0.000 0.000 0.507 84 K C 0.956 177.557 176.600 0.001 0.000 0.439 84 K CA 2.364 58.653 56.287 0.003 0.000 1.867 84 K CB -1.479 31.022 32.500 0.002 0.000 0.862 84 K HN 0.861 nan 8.250 nan 0.000 1.107 85 G N -2.465 106.336 108.800 0.001 0.000 3.326 85 G HA2 0.154 4.114 3.960 -0.000 0.000 0.138 85 G HA3 0.154 4.114 3.960 -0.000 0.000 0.138 85 G C 0.684 175.584 174.900 -0.001 0.000 1.172 85 G CA 0.214 45.313 45.100 -0.001 0.000 1.485 85 G HN 0.076 nan 8.290 nan 0.000 0.725 86 M N 1.169 120.767 119.600 -0.002 0.000 3.511 86 M HA -0.256 4.224 4.480 -0.000 0.000 0.280 86 M C -0.474 175.825 176.300 -0.003 0.000 0.799 86 M CA 2.991 58.290 55.300 -0.003 0.000 0.938 86 M CB -2.533 30.066 32.600 -0.002 0.000 1.512 86 M HN 0.335 nan 8.290 nan 0.000 0.560 87 P HA -0.191 nan 4.420 nan 0.000 0.295 87 P C -0.359 176.939 177.300 -0.003 0.000 1.901 87 P CA 1.351 64.452 63.100 0.002 0.000 1.713 87 P CB 0.134 31.837 31.700 0.006 0.000 0.318 88 I N -3.532 117.035 120.570 -0.005 0.000 3.229 88 I HA 0.720 4.890 4.170 -0.000 0.000 0.313 88 I C -0.814 175.293 176.117 -0.017 0.000 1.317 88 I CA 0.400 61.693 61.300 -0.011 0.000 0.940 88 I CB 1.953 39.947 38.000 -0.010 0.000 1.315 88 I HN 0.627 nan 8.210 nan 0.000 0.484 89 G N 2.991 111.777 108.800 -0.022 0.000 2.343 89 G HA2 0.424 4.384 3.960 -0.000 0.000 0.298 89 G HA3 0.424 4.384 3.960 -0.000 0.000 0.298 89 G C -2.448 172.433 174.900 -0.032 0.000 1.644 89 G CA -0.823 44.260 45.100 -0.028 0.000 0.958 89 G HN 0.639 nan 8.290 nan 0.000 0.702 90 L N 0.956 122.156 121.223 -0.038 0.000 2.323 90 L HA 0.934 5.274 4.340 -0.000 0.000 0.265 90 L C -0.012 176.826 176.870 -0.054 0.000 1.012 90 L CA -1.215 53.599 54.840 -0.044 0.000 0.820 90 L CB 2.362 44.394 42.059 -0.045 0.000 1.334 90 L HN 0.714 nan 8.230 nan 0.000 0.427 91 R N 1.799 122.263 120.500 -0.060 0.000 2.594 91 R HA 0.666 5.006 4.340 -0.000 0.000 0.265 91 R C -2.503 173.748 176.300 -0.081 0.000 1.070 91 R CA -0.397 55.660 56.100 -0.072 0.000 0.909 91 R CB 2.117 32.379 30.300 -0.064 0.000 1.243 91 R HN 0.422 nan 8.270 nan 0.000 0.455 92 V N 2.284 122.135 119.914 -0.105 0.000 2.971 92 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 92 V C -1.291 174.721 176.094 -0.136 0.000 1.130 92 V CA -0.228 62.003 62.300 -0.115 0.000 0.964 92 V CB 2.707 34.450 31.823 -0.135 0.000 1.029 92 V HN 0.882 nan 8.190 nan 0.000 0.427 93 T N 7.181 121.663 114.554 -0.120 0.000 2.829 93 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 93 T C -0.796 173.825 174.700 -0.132 0.000 0.999 93 T CA -0.370 61.656 62.100 -0.123 0.000 0.983 93 T CB 1.196 70.011 68.868 -0.087 0.000 0.968 93 T HN 0.571 nan 8.240 nan 0.000 0.446 94 L N 3.720 124.848 121.223 -0.159 0.000 2.356 94 L HA 0.645 4.985 4.340 -0.000 0.000 0.277 94 L C 0.126 176.928 176.870 -0.113 0.000 0.996 94 L CA -0.825 53.926 54.840 -0.147 0.000 0.822 94 L CB 1.820 43.743 42.059 -0.226 0.000 1.256 94 L HN 0.482 nan 8.230 nan 0.000 0.413 95 R N 2.282 122.743 120.500 -0.065 0.000 2.922 95 R HA 0.700 5.040 4.340 -0.000 0.000 0.256 95 R C -0.482 175.829 176.300 0.018 0.000 1.138 95 R CA -1.062 55.017 56.100 -0.035 0.000 0.995 95 R CB 1.406 31.699 30.300 -0.013 0.000 1.226 95 R HN 0.454 nan 8.270 nan 0.000 0.481 96 R N 0.329 120.877 120.500 0.080 0.000 3.623 96 R HA -0.236 4.104 4.340 -0.000 0.000 0.562 96 R C 0.475 176.925 176.300 0.250 0.000 0.241 96 R CA 1.428 57.631 56.100 0.172 0.000 1.741 96 R CB -1.527 28.843 30.300 0.116 0.000 0.937 96 R HN 0.903 nan 8.270 nan 0.000 0.594 97 D N 1.345 121.890 120.400 0.242 0.000 2.149 97 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 97 D C 1.917 178.340 176.300 0.206 0.000 1.001 97 D CA 1.690 55.842 54.000 0.254 0.000 0.849 97 D CB -0.187 40.695 40.800 0.137 0.000 0.939 97 D HN 0.272 nan 8.370 nan 0.000 0.449 98 R N 0.630 121.204 120.500 0.122 0.000 2.096 98 R HA -0.143 4.197 4.340 -0.000 0.000 0.240 98 R C 2.336 178.697 176.300 0.102 0.000 1.139 98 R CA 0.817 56.971 56.100 0.090 0.000 0.952 98 R CB -1.222 29.095 30.300 0.029 0.000 0.854 98 R HN 0.390 nan 8.270 nan 0.000 0.436 99 M N -0.538 119.081 119.600 0.031 0.000 2.065 99 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 99 M C 1.852 178.134 176.300 -0.031 0.000 1.069 99 M CA 1.935 57.191 55.300 -0.072 0.000 1.110 99 M CB -0.305 32.142 32.600 -0.255 0.000 1.328 99 M HN 0.094 nan 8.290 nan 0.000 0.405 100 W N 1.100 122.458 121.300 0.096 0.000 2.354 100 W HA -0.191 4.469 4.660 -0.000 0.000 0.315 100 W C 2.398 178.968 176.519 0.086 0.000 1.206 100 W CA 1.114 58.506 57.345 0.078 0.000 1.290 100 W CB -0.646 28.832 29.460 0.030 0.000 1.152 100 W HN 0.376 nan 8.180 nan 0.000 0.489 101 I N -0.174 120.583 120.570 0.313 0.000 2.454 101 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 101 I C 1.857 178.078 176.117 0.173 0.000 1.156 101 I CA 1.734 63.154 61.300 0.201 0.000 1.433 101 I CB -1.747 36.342 38.000 0.149 0.000 1.082 101 I HN 0.134 nan 8.210 nan 0.000 0.432 102 F N 1.596 121.588 119.950 0.069 0.000 2.118 102 F HA 0.001 4.528 4.527 -0.000 0.000 0.293 102 F C 2.258 178.111 175.800 0.088 0.000 1.102 102 F CA 1.341 59.374 58.000 0.054 0.000 1.247 102 F CB -0.640 38.363 39.000 0.005 0.000 1.017 102 F HN -0.015 nan 8.300 nan 0.000 0.475 103 L N 0.727 122.068 121.223 0.195 0.000 1.997 103 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 103 L C 2.562 179.399 176.870 -0.054 0.000 1.074 103 L CA 2.123 57.017 54.840 0.089 0.000 0.763 103 L CB -0.786 41.363 42.059 0.151 0.000 0.890 103 L HN 0.368 nan 8.230 nan 0.000 0.434 104 E N 0.190 120.400 120.200 0.017 0.000 2.054 104 E HA -0.367 3.983 4.350 -0.000 0.000 0.225 104 E C 2.105 178.663 176.600 -0.069 0.000 1.048 104 E CA 2.366 58.769 56.400 0.005 0.000 0.899 104 E CB -0.048 29.680 29.700 0.048 0.000 0.801 104 E HN 0.272 nan 8.360 nan 0.000 0.495 105 K N 0.141 120.479 120.400 -0.102 0.000 2.077 105 K HA -0.239 4.081 4.320 -0.000 0.000 0.213 105 K C 2.148 178.649 176.600 -0.165 0.000 1.051 105 K CA 1.697 57.916 56.287 -0.113 0.000 0.929 105 K CB -0.521 31.924 32.500 -0.091 0.000 0.715 105 K HN 0.178 nan 8.250 nan 0.000 0.451 106 L N 1.034 122.088 121.223 -0.282 0.000 1.965 106 L HA -0.197 4.143 4.340 -0.000 0.000 0.226 106 L C 1.466 178.252 176.870 -0.140 0.000 1.083 106 L CA 1.858 56.559 54.840 -0.233 0.000 0.790 106 L CB -0.455 41.483 42.059 -0.202 0.000 0.898 106 L HN 0.329 nan 8.230 nan 0.000 0.439 107 L N -2.848 118.357 121.223 -0.029 0.000 2.888 107 L HA 0.343 4.683 4.340 -0.000 0.000 0.237 107 L C 0.523 177.369 176.870 -0.041 0.000 1.288 107 L CA 0.235 55.079 54.840 0.007 0.000 1.110 107 L CB -0.448 41.690 42.059 0.132 0.000 1.441 107 L HN 0.260 nan 8.230 nan 0.000 0.474 108 N N -1.358 117.297 118.700 -0.074 0.000 2.028 108 N HA 0.170 4.910 4.740 -0.000 0.000 0.230 108 N C 0.684 176.150 175.510 -0.074 0.000 1.354 108 N CA 0.420 53.434 53.050 -0.059 0.000 0.855 108 N CB 1.353 39.812 38.487 -0.047 0.000 1.111 108 N HN 0.212 nan 8.380 nan 0.000 0.480 109 V N -1.552 118.292 119.914 -0.116 0.000 3.163 109 V HA 0.372 4.492 4.120 -0.000 0.000 0.217 109 V C 1.550 177.515 176.094 -0.216 0.000 1.540 109 V CA 0.662 62.886 62.300 -0.126 0.000 1.205 109 V CB -0.298 31.474 31.823 -0.085 0.000 1.110 109 V HN 0.111 nan 8.190 nan 0.000 0.482 110 A N 0.854 123.486 122.820 -0.314 0.000 1.822 110 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 110 A C 2.023 179.313 177.584 -0.490 0.000 1.245 110 A CA 2.043 53.751 52.037 -0.549 0.000 0.608 110 A CB -0.891 17.606 19.000 -0.839 0.000 0.896 110 A HN 0.364 nan 8.150 nan 0.000 0.457 111 L N -0.166 120.766 121.223 -0.484 0.000 2.113 111 L HA -0.253 4.087 4.340 -0.000 0.000 0.221 111 L C -0.463 175.910 176.870 -0.828 0.000 1.084 111 L CA 2.278 56.696 54.840 -0.703 0.000 0.787 111 L CB -1.415 40.294 42.059 -0.583 0.000 0.893 111 L HN 0.315 nan 8.230 nan 0.000 0.440 112 P HA -0.135 nan 4.420 nan 0.000 0.215 112 P C 0.962 178.172 177.300 -0.150 0.000 1.157 112 P CA 1.299 64.279 63.100 -0.199 0.000 0.859 112 P CB -0.035 31.610 31.700 -0.091 0.000 0.786 113 R N -0.615 119.775 120.500 -0.183 0.000 2.369 113 R HA 0.071 4.411 4.340 -0.000 0.000 0.200 113 R C 0.410 176.638 176.300 -0.121 0.000 1.046 113 R CA 0.096 56.119 56.100 -0.128 0.000 1.057 113 R CB -0.873 29.347 30.300 -0.133 0.000 0.888 113 R HN 0.282 nan 8.270 nan 0.000 0.474 114 I N 1.826 122.294 120.570 -0.170 0.000 2.517 114 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 114 I C 1.008 177.132 176.117 0.011 0.000 1.106 114 I CA -0.117 61.113 61.300 -0.117 0.000 1.402 114 I CB 0.708 38.574 38.000 -0.223 0.000 1.399 114 I HN 0.106 nan 8.210 nan 0.000 0.535 115 R N 4.097 124.607 120.500 0.017 0.000 2.310 115 R HA -0.324 4.016 4.340 -0.000 0.000 0.188 115 R C 0.718 177.056 176.300 0.064 0.000 1.034 115 R CA 2.878 59.003 56.100 0.042 0.000 0.330 115 R CB -0.738 29.591 30.300 0.048 0.000 0.678 115 R HN 0.731 nan 8.270 nan 0.000 0.243 116 D N -3.651 116.810 120.400 0.102 0.000 3.208 116 D HA 0.255 4.895 4.640 -0.000 0.000 0.281 116 D C -0.534 175.890 176.300 0.207 0.000 1.328 116 D CA 0.578 54.644 54.000 0.110 0.000 1.102 116 D CB 0.288 41.133 40.800 0.075 0.000 1.267 116 D HN 0.106 nan 8.370 nan 0.000 0.405 117 F N 0.453 120.407 119.950 0.006 0.000 2.117 117 F HA -0.286 4.241 4.527 -0.000 0.000 0.487 117 F C 0.241 176.051 175.800 0.017 0.000 1.253 117 F CA 0.213 58.219 58.000 0.010 0.000 1.564 117 F CB 0.167 39.164 39.000 -0.004 0.000 2.518 117 F HN 0.057 nan 8.300 nan 0.000 0.723 118 R N 2.383 122.477 120.500 -0.676 0.000 2.702 118 R HA 0.555 4.895 4.340 -0.000 0.000 0.223 118 R C 0.600 176.465 176.300 -0.725 0.000 0.953 118 R CA -0.062 55.732 56.100 -0.510 0.000 1.068 118 R CB 1.390 31.562 30.300 -0.214 0.000 1.600 118 R HN 1.331 nan 8.270 nan 0.000 0.602 119 G N 0.930 109.111 108.800 -1.032 0.000 2.347 119 G HA2 0.180 4.140 3.960 -0.000 0.000 0.303 119 G HA3 0.180 4.140 3.960 -0.000 0.000 0.303 119 G C -1.519 173.360 174.900 -0.035 0.000 1.481 119 G CA -1.066 43.688 45.100 -0.577 0.000 0.914 119 G HN -0.060 nan 8.290 nan 0.000 0.638 120 L N 1.162 122.548 121.223 0.271 0.000 2.417 120 L HA 0.310 4.650 4.340 -0.000 0.000 0.268 120 L C 0.837 178.023 176.870 0.527 0.000 1.158 120 L CA -0.997 54.119 54.840 0.460 0.000 0.819 120 L CB 0.873 43.205 42.059 0.455 0.000 1.112 120 L HN 0.577 nan 8.230 nan 0.000 0.458 121 N N 4.812 123.764 118.700 0.420 0.000 2.427 121 N HA 0.021 4.761 4.740 -0.000 0.000 0.269 121 N C -1.566 174.152 175.510 0.347 0.000 1.235 121 N CA -1.172 52.061 53.050 0.305 0.000 0.934 121 N CB 1.143 39.758 38.487 0.213 0.000 1.121 121 N HN 0.367 nan 8.380 nan 0.000 0.480 122 P HA -0.049 nan 4.420 nan 0.000 0.231 122 P C -0.573 176.778 177.300 0.084 0.000 1.158 122 P CA 0.731 63.759 63.100 -0.121 0.000 0.763 122 P CB 0.277 31.820 31.700 -0.262 0.000 0.805 123 N N -0.202 118.607 118.700 0.182 0.000 2.839 123 N HA 0.150 4.890 4.740 -0.000 0.000 0.314 123 N C -0.464 175.190 175.510 0.241 0.000 1.449 123 N CA -0.044 53.112 53.050 0.177 0.000 1.050 123 N CB 0.162 38.700 38.487 0.085 0.000 1.364 123 N HN -0.131 nan 8.380 nan 0.000 0.512 124 S N -0.203 115.766 115.700 0.449 0.000 2.665 124 S HA 0.364 4.834 4.470 -0.000 0.000 0.235 124 S C -0.362 174.323 174.600 0.141 0.000 1.084 124 S CA -0.413 57.881 58.200 0.156 0.000 1.151 124 S CB -0.043 63.052 63.200 -0.175 0.000 1.151 124 S HN 0.224 nan 8.310 nan 0.000 0.461 125 F N 1.330 121.351 119.950 0.118 0.000 2.199 125 F HA 0.297 4.824 4.527 -0.000 0.000 0.244 125 F C -0.200 175.634 175.800 0.057 0.000 1.027 125 F CA -0.427 57.650 58.000 0.128 0.000 1.207 125 F CB -0.526 38.543 39.000 0.116 0.000 1.500 125 F HN 0.027 nan 8.300 nan 0.000 0.622 126 D N 0.960 121.531 120.400 0.285 0.000 3.688 126 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 126 D C 1.101 177.471 176.300 0.117 0.000 1.071 126 D CA 1.292 55.380 54.000 0.147 0.000 1.124 126 D CB -0.883 39.974 40.800 0.094 0.000 0.760 126 D HN 0.781 nan 8.370 nan 0.000 0.383 127 G N 2.074 110.943 108.800 0.115 0.000 3.327 127 G HA2 -0.469 3.491 3.960 -0.000 0.000 0.227 127 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.227 127 G C 0.388 175.342 174.900 0.090 0.000 1.287 127 G CA 0.623 45.776 45.100 0.089 0.000 0.953 127 G HN 0.662 nan 8.290 nan 0.000 0.549 128 R N 1.857 122.403 120.500 0.078 0.000 2.494 128 R HA 0.228 4.568 4.340 -0.000 0.000 0.291 128 R C 1.269 177.618 176.300 0.083 0.000 0.953 128 R CA 0.316 56.448 56.100 0.054 0.000 1.098 128 R CB -0.684 29.627 30.300 0.019 0.000 0.911 128 R HN 0.716 nan 8.270 nan 0.000 0.407 129 G N 3.436 112.275 108.800 0.064 0.000 3.340 129 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.240 129 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.240 129 G C -0.141 174.797 174.900 0.063 0.000 1.327 129 G CA -0.317 44.831 45.100 0.081 0.000 1.170 129 G HN 0.592 nan 8.290 nan 0.000 0.520 130 N N -0.724 117.999 118.700 0.039 0.000 2.455 130 N HA 0.438 5.178 4.740 -0.000 0.000 0.278 130 N C -1.901 173.560 175.510 -0.082 0.000 1.291 130 N CA -0.645 52.398 53.050 -0.012 0.000 0.780 130 N CB 1.955 40.422 38.487 -0.033 0.000 1.520 130 N HN 0.062 nan 8.380 nan 0.000 0.486 131 Y N 0.070 120.198 120.300 -0.287 0.000 2.536 131 Y HA 0.484 5.034 4.550 -0.000 0.000 0.347 131 Y C -1.399 174.343 175.900 -0.264 0.000 1.000 131 Y CA -0.724 57.106 58.100 -0.450 0.000 1.051 131 Y CB 1.794 39.865 38.460 -0.649 0.000 1.259 131 Y HN 0.434 nan 8.280 nan 0.000 0.468 132 N N 4.704 122.743 118.700 -1.101 0.000 2.397 132 N HA 0.479 5.219 4.740 -0.000 0.000 0.291 132 N C -1.877 173.173 175.510 -0.767 0.000 1.065 132 N CA -0.416 52.227 53.050 -0.679 0.000 0.884 132 N CB 2.362 40.618 38.487 -0.384 0.000 1.551 132 N HN 0.774 nan 8.380 nan 0.000 0.487 133 L N -1.073 119.918 121.223 -0.386 0.000 2.309 133 L HA 1.020 5.360 4.340 -0.000 0.000 0.261 133 L C 0.242 177.064 176.870 -0.080 0.000 1.021 133 L CA -0.828 53.901 54.840 -0.185 0.000 0.823 133 L CB 1.934 43.998 42.059 0.009 0.000 1.366 133 L HN 0.399 nan 8.230 nan 0.000 0.423 134 G N 0.845 109.627 108.800 -0.029 0.000 2.511 134 G HA2 0.776 4.736 3.960 -0.000 0.000 0.318 134 G HA3 0.776 4.736 3.960 -0.000 0.000 0.318 134 G C -1.565 173.349 174.900 0.022 0.000 1.210 134 G CA -0.731 44.365 45.100 -0.008 0.000 0.969 134 G HN 0.468 nan 8.290 nan 0.000 0.484 135 L N -0.424 120.816 121.223 0.028 0.000 2.445 135 L HA 0.526 4.866 4.340 -0.000 0.000 0.262 135 L C 1.138 178.027 176.870 0.032 0.000 0.974 135 L CA -0.656 54.205 54.840 0.035 0.000 0.822 135 L CB 2.490 44.586 42.059 0.062 0.000 1.339 135 L HN 0.666 nan 8.230 nan 0.000 0.409 136 R N 0.350 120.866 120.500 0.026 0.000 2.103 136 R HA 0.265 4.605 4.340 -0.000 0.000 0.212 136 R C -0.269 176.047 176.300 0.027 0.000 1.107 136 R CA 0.115 56.229 56.100 0.022 0.000 1.025 136 R CB 0.380 30.692 30.300 0.020 0.000 0.929 136 R HN 0.583 nan 8.270 nan 0.000 0.456 137 E N 1.348 121.565 120.200 0.028 0.000 2.280 137 E HA 0.031 4.381 4.350 -0.000 0.000 0.264 137 E C 0.470 177.107 176.600 0.062 0.000 1.064 137 E CA -0.180 56.240 56.400 0.034 0.000 0.900 137 E CB 1.092 30.808 29.700 0.027 0.000 1.123 137 E HN 0.220 nan 8.360 nan 0.000 0.418 138 Q N 0.862 120.713 119.800 0.084 0.000 2.185 138 Q HA 0.065 4.405 4.340 -0.000 0.000 0.234 138 Q C 1.505 177.627 176.000 0.203 0.000 0.819 138 Q CA 0.134 56.039 55.803 0.169 0.000 0.961 138 Q CB -0.089 28.724 28.738 0.126 0.000 1.140 138 Q HN 0.642 nan 8.270 nan 0.000 0.492 139 L N -1.735 119.558 121.223 0.118 0.000 2.610 139 L HA 0.262 4.602 4.340 -0.000 0.000 0.232 139 L C 1.648 178.569 176.870 0.086 0.000 1.149 139 L CA 0.169 55.087 54.840 0.131 0.000 0.872 139 L CB -0.479 41.669 42.059 0.148 0.000 0.992 139 L HN 0.009 nan 8.230 nan 0.000 0.447 140 I N -0.037 120.522 120.570 -0.019 0.000 2.800 140 I HA -0.156 4.014 4.170 -0.000 0.000 0.266 140 I C 0.447 176.333 176.117 -0.385 0.000 1.249 140 I CA 0.865 62.026 61.300 -0.232 0.000 1.458 140 I CB -0.341 37.430 38.000 -0.383 0.000 1.093 140 I HN 0.146 nan 8.210 nan 0.000 0.466 141 F N 0.504 120.452 119.950 -0.005 0.000 2.399 141 F HA 0.265 4.792 4.527 -0.000 0.000 0.328 141 F C -1.338 174.461 175.800 -0.002 0.000 1.084 141 F CA -2.269 55.722 58.000 -0.014 0.000 1.053 141 F CB 0.174 39.179 39.000 0.009 0.000 1.209 141 F HN -0.301 nan 8.300 nan 0.000 0.502 142 P HA -0.110 nan 4.420 nan 0.000 0.214 142 P C 1.274 178.640 177.300 0.110 0.000 1.162 142 P CA 1.375 64.536 63.100 0.102 0.000 0.871 142 P CB 0.226 31.967 31.700 0.069 0.000 0.783 143 E N 0.126 120.398 120.200 0.121 0.000 2.068 143 E HA -0.215 4.135 4.350 -0.000 0.000 0.207 143 E C 1.183 177.830 176.600 0.080 0.000 1.032 143 E CA 0.888 57.337 56.400 0.082 0.000 0.839 143 E CB -1.543 28.194 29.700 0.061 0.000 0.758 143 E HN 0.229 nan 8.360 nan 0.000 0.457 144 I N 2.499 123.132 120.570 0.106 0.000 2.710 144 I HA -0.071 4.099 4.170 -0.000 0.000 0.286 144 I C 0.722 176.902 176.117 0.104 0.000 1.181 144 I CA 0.101 61.459 61.300 0.095 0.000 1.430 144 I CB 0.643 38.715 38.000 0.120 0.000 1.367 144 I HN 0.105 nan 8.210 nan 0.000 0.577 145 T N 4.629 119.235 114.554 0.087 0.000 2.867 145 T HA 0.221 4.571 4.350 -0.000 0.000 0.286 145 T C 0.677 175.469 174.700 0.154 0.000 1.022 145 T CA 0.217 62.382 62.100 0.109 0.000 0.933 145 T CB 0.402 69.319 68.868 0.082 0.000 1.280 145 T HN 0.633 nan 8.240 nan 0.000 0.566 146 Y N 1.220 121.532 120.300 0.020 0.000 2.226 146 Y HA 0.071 4.621 4.550 -0.000 0.000 0.281 146 Y C 2.458 178.367 175.900 0.016 0.000 1.107 146 Y CA 1.915 60.026 58.100 0.018 0.000 1.109 146 Y CB -0.847 37.621 38.460 0.013 0.000 1.047 146 Y HN 0.869 nan 8.280 nan 0.000 0.494 147 D N 0.341 120.807 120.400 0.110 0.000 2.170 147 D HA -0.292 4.348 4.640 -0.000 0.000 0.193 147 D C 1.204 177.477 176.300 -0.045 0.000 1.004 147 D CA 1.443 55.447 54.000 0.007 0.000 0.860 147 D CB -0.842 39.997 40.800 0.066 0.000 0.931 147 D HN 0.209 nan 8.370 nan 0.000 0.448 148 M N 1.088 120.681 119.600 -0.011 0.000 3.447 148 M HA 0.203 4.683 4.480 -0.000 0.000 0.217 148 M C -0.985 175.290 176.300 -0.041 0.000 1.597 148 M CA -0.202 55.088 55.300 -0.017 0.000 1.695 148 M CB -0.421 32.183 32.600 0.007 0.000 1.196 148 M HN 0.163 nan 8.290 nan 0.000 0.538 149 V N 0.707 120.578 119.914 -0.072 0.000 2.752 149 V HA 0.436 4.556 4.120 -0.000 0.000 0.302 149 V C 0.348 176.399 176.094 -0.072 0.000 1.133 149 V CA -0.743 61.509 62.300 -0.080 0.000 0.919 149 V CB 1.496 33.239 31.823 -0.132 0.000 1.026 149 V HN 0.569 nan 8.190 nan 0.000 0.429 150 D N 3.970 124.342 120.400 -0.048 0.000 2.091 150 D HA 0.240 4.880 4.640 -0.000 0.000 0.199 150 D C 0.691 176.966 176.300 -0.042 0.000 0.980 150 D CA 1.556 55.533 54.000 -0.038 0.000 0.831 150 D CB 0.672 41.457 40.800 -0.025 0.000 0.987 150 D HN 1.288 nan 8.370 nan 0.000 0.460 151 A N -0.764 122.032 122.820 -0.041 0.000 2.610 151 A HA 0.451 4.771 4.320 -0.000 0.000 0.291 151 A C -0.985 176.578 177.584 -0.035 0.000 1.086 151 A CA -0.732 51.282 52.037 -0.038 0.000 0.677 151 A CB 0.779 19.765 19.000 -0.023 0.000 1.278 151 A HN 0.096 nan 8.150 nan 0.000 0.414 152 L N 0.600 121.806 121.223 -0.029 0.000 2.394 152 L HA 0.586 4.926 4.340 -0.000 0.000 0.229 152 L C 0.814 177.681 176.870 -0.005 0.000 1.225 152 L CA 0.996 55.827 54.840 -0.016 0.000 0.829 152 L CB 0.040 42.094 42.059 -0.007 0.000 1.195 152 L HN 0.797 nan 8.230 nan 0.000 0.548 153 R N -1.400 119.105 120.500 0.008 0.000 3.513 153 R HA 0.345 4.685 4.340 -0.000 0.000 0.243 153 R C -0.490 175.824 176.300 0.023 0.000 1.033 153 R CA 0.021 56.126 56.100 0.009 0.000 1.083 153 R CB 0.622 30.924 30.300 0.004 0.000 1.246 153 R HN 0.842 nan 8.270 nan 0.000 0.526 154 G N 1.574 110.382 108.800 0.014 0.000 2.546 154 G HA2 0.659 4.619 3.960 -0.000 0.000 0.239 154 G HA3 0.659 4.619 3.960 -0.000 0.000 0.239 154 G C -0.262 174.654 174.900 0.027 0.000 1.476 154 G CA 0.015 45.129 45.100 0.022 0.000 1.064 154 G HN 0.702 nan 8.290 nan 0.000 0.561 155 M N -0.968 118.644 119.600 0.020 0.000 2.428 155 M HA 0.140 4.620 4.480 -0.000 0.000 0.198 155 M C -2.556 173.752 176.300 0.014 0.000 0.742 155 M CA -0.738 54.569 55.300 0.012 0.000 0.875 155 M CB 0.410 33.025 32.600 0.024 0.000 1.813 155 M HN 0.458 nan 8.290 nan 0.000 0.613 156 D N 5.146 125.536 120.400 -0.017 0.000 2.427 156 D HA 0.535 5.175 4.640 -0.000 0.000 0.226 156 D C 0.018 176.289 176.300 -0.048 0.000 1.076 156 D CA -0.357 53.624 54.000 -0.032 0.000 0.849 156 D CB 1.903 42.669 40.800 -0.056 0.000 1.052 156 D HN 0.921 nan 8.370 nan 0.000 0.515 157 I N -0.538 120.016 120.570 -0.026 0.000 2.441 157 I HA 0.567 4.737 4.170 -0.000 0.000 0.287 157 I C -0.775 175.297 176.117 -0.076 0.000 1.049 157 I CA -0.591 60.683 61.300 -0.044 0.000 1.381 157 I CB 1.263 39.283 38.000 0.033 0.000 1.409 157 I HN 0.355 nan 8.210 nan 0.000 0.523 158 A N 7.142 129.905 122.820 -0.095 0.000 2.318 158 A HA 0.628 4.948 4.320 -0.000 0.000 0.324 158 A C -0.359 177.176 177.584 -0.081 0.000 1.170 158 A CA -0.540 51.434 52.037 -0.105 0.000 0.810 158 A CB 1.412 20.348 19.000 -0.106 0.000 1.198 158 A HN 1.066 nan 8.150 nan 0.000 0.484 159 V N 1.892 121.772 119.914 -0.058 0.000 2.293 159 V HA 0.617 4.737 4.120 -0.000 0.000 0.275 159 V C -0.438 175.637 176.094 -0.031 0.000 1.021 159 V CA -0.602 61.681 62.300 -0.029 0.000 0.815 159 V CB 0.559 32.401 31.823 0.032 0.000 1.025 159 V HN 0.499 nan 8.190 nan 0.000 0.448 160 V N 5.111 124.997 119.914 -0.046 0.000 2.432 160 V HA 0.514 4.634 4.120 -0.000 0.000 0.275 160 V C 0.699 176.780 176.094 -0.021 0.000 1.043 160 V CA 0.388 62.669 62.300 -0.032 0.000 0.925 160 V CB 1.378 33.178 31.823 -0.038 0.000 0.985 160 V HN 1.048 nan 8.190 nan 0.000 0.466 161 T N 2.292 116.849 114.554 0.005 0.000 2.908 161 T HA 0.269 4.619 4.350 -0.000 0.000 0.290 161 T C 0.840 175.556 174.700 0.028 0.000 1.034 161 T CA -0.167 61.945 62.100 0.019 0.000 1.010 161 T CB 1.595 70.493 68.868 0.050 0.000 1.068 161 T HN 0.842 nan 8.240 nan 0.000 0.481 162 T N -0.276 114.296 114.554 0.030 0.000 3.584 162 T HA 0.302 4.652 4.350 -0.000 0.000 0.252 162 T C 0.724 175.437 174.700 0.022 0.000 1.103 162 T CA -0.483 61.635 62.100 0.029 0.000 0.977 162 T CB -0.740 68.153 68.868 0.042 0.000 1.044 162 T HN 0.670 nan 8.240 nan 0.000 0.589 163 A N 0.914 123.757 122.820 0.039 0.000 2.476 163 A HA 0.258 4.578 4.320 -0.000 0.000 0.275 163 A C 1.324 178.933 177.584 0.042 0.000 1.133 163 A CA -0.341 51.724 52.037 0.046 0.000 0.797 163 A CB -0.103 18.956 19.000 0.098 0.000 1.081 163 A HN 0.682 nan 8.150 nan 0.000 0.510 164 E N 2.208 122.420 120.200 0.020 0.000 2.006 164 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 164 E C 1.244 177.878 176.600 0.056 0.000 0.993 164 E CA 1.653 58.071 56.400 0.031 0.000 0.808 164 E CB -0.002 29.711 29.700 0.021 0.000 0.764 164 E HN 0.845 nan 8.360 nan 0.000 0.449 165 T N -1.967 112.628 114.554 0.069 0.000 2.880 165 T HA 0.140 4.490 4.350 -0.000 0.000 0.279 165 T C 0.639 175.408 174.700 0.115 0.000 0.990 165 T CA -0.571 61.584 62.100 0.090 0.000 0.938 165 T CB 1.103 70.035 68.868 0.106 0.000 1.206 165 T HN -0.124 nan 8.240 nan 0.000 0.573 166 D N -0.229 120.242 120.400 0.119 0.000 2.149 166 D HA 0.048 4.688 4.640 -0.000 0.000 0.206 166 D C 2.070 178.423 176.300 0.088 0.000 0.967 166 D CA 0.857 54.943 54.000 0.143 0.000 0.848 166 D CB -0.124 40.738 40.800 0.102 0.000 0.998 166 D HN 0.679 nan 8.370 nan 0.000 0.474 167 E N 0.865 121.108 120.200 0.073 0.000 2.058 167 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 167 E C 1.971 178.689 176.600 0.196 0.000 0.997 167 E CA 0.957 57.412 56.400 0.093 0.000 0.801 167 E CB -0.102 29.702 29.700 0.173 0.000 0.746 167 E HN 0.378 nan 8.360 nan 0.000 0.450 168 E N 0.260 120.552 120.200 0.154 0.000 2.147 168 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 168 E C 1.925 178.561 176.600 0.060 0.000 1.005 168 E CA 1.019 57.350 56.400 -0.114 0.000 0.810 168 E CB -0.197 29.396 29.700 -0.178 0.000 0.736 168 E HN 0.310 nan 8.360 nan 0.000 0.460 169 A N 1.501 124.431 122.820 0.183 0.000 1.828 169 A HA -0.223 4.097 4.320 -0.000 0.000 0.215 169 A C 2.079 179.929 177.584 0.443 0.000 1.203 169 A CA 1.744 53.986 52.037 0.342 0.000 0.614 169 A CB -0.600 18.729 19.000 0.548 0.000 0.844 169 A HN 0.083 nan 8.150 nan 0.000 0.445 170 R N 0.275 120.993 120.500 0.363 0.000 2.165 170 R HA -0.225 4.115 4.340 -0.000 0.000 0.254 170 R C 1.984 178.449 176.300 0.275 0.000 1.153 170 R CA 2.376 58.555 56.100 0.131 0.000 0.971 170 R CB -1.144 28.899 30.300 -0.429 0.000 0.878 170 R HN 0.503 nan 8.270 nan 0.000 0.449 171 A N 0.483 123.459 122.820 0.261 0.000 1.827 171 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 171 A C 2.065 179.823 177.584 0.290 0.000 1.212 171 A CA 1.610 53.828 52.037 0.301 0.000 0.624 171 A CB -1.323 17.925 19.000 0.413 0.000 0.853 171 A HN 0.400 nan 8.150 nan 0.000 0.450 172 L N -0.131 121.253 121.223 0.268 0.000 2.026 172 L HA -0.286 4.054 4.340 -0.000 0.000 0.231 172 L C 2.448 179.487 176.870 0.283 0.000 1.095 172 L CA 2.632 57.639 54.840 0.278 0.000 0.810 172 L CB -0.781 41.434 42.059 0.261 0.000 0.909 172 L HN 0.492 nan 8.230 nan 0.000 0.444 173 L N -1.013 120.426 121.223 0.359 0.000 2.043 173 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 173 L C 2.461 179.533 176.870 0.336 0.000 1.075 173 L CA 1.707 56.833 54.840 0.476 0.000 0.752 173 L CB -0.698 41.806 42.059 0.740 0.000 0.891 173 L HN 0.481 nan 8.230 nan 0.000 0.432 174 E N 0.853 121.300 120.200 0.412 0.000 1.992 174 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 174 E C 2.166 178.853 176.600 0.146 0.000 1.007 174 E CA 1.355 57.951 56.400 0.328 0.000 0.857 174 E CB -0.329 29.574 29.700 0.337 0.000 0.796 174 E HN 0.267 nan 8.360 nan 0.000 0.486 175 L N 0.439 121.756 121.223 0.156 0.000 2.326 175 L HA -0.288 4.052 4.340 -0.000 0.000 0.218 175 L C 2.485 179.393 176.870 0.063 0.000 1.098 175 L CA 0.855 55.761 54.840 0.110 0.000 0.778 175 L CB -0.552 41.591 42.059 0.139 0.000 0.893 175 L HN 0.347 nan 8.230 nan 0.000 0.440 176 L N -1.255 119.980 121.223 0.020 0.000 2.127 176 L HA 0.044 4.384 4.340 -0.000 0.000 0.203 176 L C 1.428 178.175 176.870 -0.205 0.000 1.080 176 L CA 1.131 55.928 54.840 -0.072 0.000 0.768 176 L CB -0.106 41.863 42.059 -0.149 0.000 0.924 176 L HN 0.433 nan 8.230 nan 0.000 0.444 177 G N -1.690 106.929 108.800 -0.303 0.000 2.598 177 G HA2 -0.086 3.873 3.960 -0.000 0.000 0.221 177 G HA3 -0.086 3.873 3.960 -0.000 0.000 0.221 177 G C -0.494 174.245 174.900 -0.269 0.000 1.019 177 G CA -0.821 44.127 45.100 -0.254 0.000 0.912 177 G HN -0.061 nan 8.290 nan 0.000 0.574 178 F N 1.694 121.537 119.950 -0.179 0.000 2.375 178 F HA 0.439 4.966 4.527 -0.000 0.000 0.362 178 F C -1.911 173.456 175.800 -0.722 0.000 1.129 178 F CA -3.204 54.522 58.000 -0.457 0.000 1.154 178 F CB 1.250 39.878 39.000 -0.621 0.000 1.205 178 F HN -0.147 nan 8.300 nan 0.000 0.513 179 P HA -0.020 nan 4.420 nan 0.000 0.257 179 P C -0.844 176.317 177.300 -0.231 0.000 1.189 179 P CA 0.756 63.806 63.100 -0.083 0.000 0.780 179 P CB -0.095 31.755 31.700 0.249 0.000 0.772 180 F N 3.066 123.058 119.950 0.071 0.000 2.427 180 F HA 0.332 4.859 4.527 -0.000 0.000 0.348 180 F C 1.236 177.026 175.800 -0.016 0.000 1.125 180 F CA -1.159 56.865 58.000 0.041 0.000 0.989 180 F CB 1.514 40.554 39.000 0.066 0.000 1.165 180 F HN 0.083 nan 8.300 nan 0.000 0.442 181 R N 5.841 126.462 120.500 0.202 0.000 2.272 181 R HA 0.208 4.548 4.340 -0.000 0.000 0.334 181 R C -0.381 175.964 176.300 0.075 0.000 1.117 181 R CA -0.079 56.062 56.100 0.069 0.000 0.966 181 R CB 0.261 30.569 30.300 0.013 0.000 1.049 181 R HN 0.740 nan 8.270 nan 0.000 0.477 182 K N 0.000 120.431 120.400 0.051 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.298 56.287 0.018 0.000 0.838 182 K CB 0.000 32.507 32.500 0.012 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543