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 2a8d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYFKELA DHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEENI L 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 0.943 121.360 120.400 0.028 0.000 2.104 2 D HA -0.107 4.534 4.640 0.000 0.000 0.194 2 D C 1.131 177.451 176.300 0.034 0.000 0.994 2 D CA 1.851 55.869 54.000 0.030 0.000 0.830 2 D CB 0.198 41.010 40.800 0.020 0.000 0.959 2 D HN 0.442 nan 8.370 nan 0.000 0.452 3 K N 0.033 120.448 120.400 0.024 0.000 2.148 3 K HA -0.076 4.244 4.320 0.000 0.000 0.204 3 K C 2.102 178.715 176.600 0.022 0.000 1.050 3 K CA 0.450 56.746 56.287 0.016 0.000 0.942 3 K CB 0.348 32.850 32.500 0.003 0.000 0.724 3 K HN 0.192 nan 8.250 nan 0.000 0.446 4 I N 1.600 122.196 120.570 0.044 0.000 2.333 4 I HA -0.179 3.991 4.170 0.000 0.000 0.246 4 I C 1.965 178.177 176.117 0.159 0.000 1.106 4 I CA 1.365 62.709 61.300 0.072 0.000 1.411 4 I CB -0.667 37.395 38.000 0.103 0.000 1.082 4 I HN 0.131 nan 8.210 nan 0.000 0.420 5 K N 0.338 120.827 120.400 0.149 0.000 2.057 5 K HA -0.256 4.064 4.320 0.000 0.000 0.207 5 K C 2.097 178.788 176.600 0.152 0.000 1.049 5 K CA 1.445 57.833 56.287 0.169 0.000 0.931 5 K CB -0.157 32.397 32.500 0.089 0.000 0.714 5 K HN 0.126 nan 8.250 nan 0.000 0.440 6 Q N 1.482 121.336 119.800 0.091 0.000 2.096 6 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 6 Q C 1.872 177.912 176.000 0.067 0.000 0.982 6 Q CA 1.319 57.163 55.803 0.069 0.000 0.850 6 Q CB -0.300 28.461 28.738 0.038 0.000 0.901 6 Q HN 0.338 nan 8.270 nan 0.000 0.422 7 L N -0.917 120.326 121.223 0.034 0.000 2.046 7 L HA -0.149 4.191 4.340 0.000 0.000 0.208 7 L C 1.789 178.638 176.870 -0.034 0.000 1.077 7 L CA 1.201 56.015 54.840 -0.044 0.000 0.747 7 L CB -0.235 41.746 42.059 -0.129 0.000 0.896 7 L HN 0.261 nan 8.230 nan 0.000 0.432 8 F N -0.233 119.745 119.950 0.048 0.000 2.234 8 F HA -0.146 4.381 4.527 0.000 0.000 0.299 8 F C 2.488 178.354 175.800 0.110 0.000 1.087 8 F CA 1.108 59.151 58.000 0.071 0.000 1.340 8 F CB -0.684 38.343 39.000 0.045 0.000 1.031 8 F HN 0.140 nan 8.300 nan 0.000 0.500 9 A N 0.056 123.036 122.820 0.266 0.000 1.898 9 A HA -0.171 4.150 4.320 0.000 0.000 0.216 9 A C 2.123 179.835 177.584 0.214 0.000 1.181 9 A CA 1.761 53.930 52.037 0.220 0.000 0.620 9 A CB -0.665 18.422 19.000 0.145 0.000 0.819 9 A HN 0.316 nan 8.150 nan 0.000 0.442 10 N N 0.538 119.327 118.700 0.148 0.000 2.084 10 N HA -0.165 4.576 4.740 0.000 0.000 0.190 10 N C 1.699 177.318 175.510 0.182 0.000 1.030 10 N CA 1.386 54.508 53.050 0.120 0.000 0.849 10 N CB -0.725 37.786 38.487 0.041 0.000 1.012 10 N HN 0.700 nan 8.380 nan 0.000 0.423 11 N N 0.046 118.857 118.700 0.184 0.000 2.120 11 N HA -0.216 4.524 4.740 0.000 0.000 0.188 11 N C 1.780 177.497 175.510 0.344 0.000 1.024 11 N CA 0.912 54.125 53.050 0.272 0.000 0.852 11 N CB -0.200 38.399 38.487 0.186 0.000 1.003 11 N HN 0.239 nan 8.380 nan 0.000 0.424 12 Y N 1.659 122.083 120.300 0.208 0.000 2.145 12 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 12 Y C 3.027 178.997 175.900 0.117 0.000 1.145 12 Y CA 2.053 60.243 58.100 0.151 0.000 1.148 12 Y CB -0.953 37.580 38.460 0.122 0.000 0.981 12 Y HN 0.060 nan 8.280 nan 0.000 0.507 13 S N -0.368 115.400 115.700 0.114 0.000 2.365 13 S HA -0.294 4.176 4.470 0.000 0.000 0.225 13 S C 1.903 176.496 174.600 -0.013 0.000 1.039 13 S CA 1.859 60.067 58.200 0.014 0.000 1.033 13 S CB -1.013 62.258 63.200 0.118 0.000 0.887 13 S HN 0.727 nan 8.310 nan 0.000 0.447 14 W N 2.059 123.320 121.300 -0.066 0.000 2.353 14 W HA 0.013 4.673 4.660 -0.000 0.000 0.319 14 W C 2.509 178.991 176.519 -0.063 0.000 1.207 14 W CA 1.846 59.151 57.345 -0.067 0.000 1.291 14 W CB -1.107 28.320 29.460 -0.055 0.000 1.159 14 W HN 0.318 nan 8.180 nan 0.000 0.478 15 A N -0.062 122.554 122.820 -0.339 0.000 1.978 15 A HA -0.268 4.053 4.320 0.000 0.000 0.220 15 A C 1.901 179.203 177.584 -0.470 0.000 1.170 15 A CA 2.180 53.846 52.037 -0.618 0.000 0.636 15 A CB -0.978 17.911 19.000 -0.185 0.000 0.810 15 A HN 0.507 nan 8.150 nan 0.000 0.448 16 Q N -0.097 119.425 119.800 -0.465 0.000 2.083 16 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 16 Q C 2.184 177.997 176.000 -0.311 0.000 0.969 16 Q CA 1.835 57.367 55.803 -0.451 0.000 0.838 16 Q CB -0.366 27.931 28.738 -0.735 0.000 0.900 16 Q HN 0.639 nan 8.270 nan 0.000 0.436 17 R N -0.738 119.585 120.500 -0.295 0.000 2.103 17 R HA -0.163 4.177 4.340 0.000 0.000 0.242 17 R C 1.848 178.018 176.300 -0.217 0.000 1.142 17 R CA 1.890 57.866 56.100 -0.207 0.000 0.960 17 R CB -0.147 30.058 30.300 -0.158 0.000 0.858 17 R HN 0.326 nan 8.270 nan 0.000 0.439 18 M N 0.642 120.039 119.600 -0.339 0.000 2.175 18 M HA -0.134 4.346 4.480 0.000 0.000 0.264 18 M C 2.126 178.361 176.300 -0.109 0.000 1.063 18 M CA 1.461 56.608 55.300 -0.254 0.000 1.119 18 M CB -0.775 31.597 32.600 -0.381 0.000 1.377 18 M HN 0.154 nan 8.290 nan 0.000 0.415 19 K N 1.299 121.617 120.400 -0.136 0.000 1.967 19 K HA -0.186 4.134 4.320 0.000 0.000 0.212 19 K C 1.874 178.436 176.600 -0.064 0.000 1.044 19 K CA 1.919 58.153 56.287 -0.087 0.000 0.942 19 K CB -0.152 32.274 32.500 -0.125 0.000 0.726 19 K HN 0.467 nan 8.250 nan 0.000 0.440 20 E N 0.225 120.377 120.200 -0.079 0.000 2.204 20 E HA -0.232 4.118 4.350 0.000 0.000 0.195 20 E C 1.571 178.146 176.600 -0.043 0.000 0.990 20 E CA 1.193 57.560 56.400 -0.054 0.000 0.821 20 E CB -0.152 29.515 29.700 -0.055 0.000 0.750 20 E HN 0.474 nan 8.360 nan 0.000 0.477 21 E N 1.679 121.847 120.200 -0.054 0.000 2.502 21 E HA -0.119 4.231 4.350 0.000 0.000 0.194 21 E C 0.004 176.590 176.600 -0.023 0.000 1.062 21 E CA 0.065 56.441 56.400 -0.040 0.000 0.867 21 E CB -0.404 29.262 29.700 -0.055 0.000 0.888 21 E HN 0.328 nan 8.360 nan 0.000 0.510 22 N N 0.784 119.474 118.700 -0.017 0.000 2.716 22 N HA -0.211 4.529 4.740 0.000 0.000 0.250 22 N C -0.776 174.746 175.510 0.019 0.000 1.033 22 N CA 0.210 53.263 53.050 0.004 0.000 0.727 22 N CB -0.787 37.702 38.487 0.003 0.000 0.950 22 N HN 0.100 nan 8.380 nan 0.000 0.541 23 S N -0.773 114.939 115.700 0.020 0.000 2.568 23 S HA 0.117 4.587 4.470 0.000 0.000 0.282 23 S C 1.610 176.253 174.600 0.072 0.000 1.338 23 S CA 0.568 58.786 58.200 0.030 0.000 1.045 23 S CB 0.975 64.170 63.200 -0.009 0.000 0.873 23 S HN 0.376 nan 8.310 nan 0.000 0.516 24 T N 2.306 116.897 114.554 0.062 0.000 3.069 24 T HA 0.065 4.415 4.350 0.000 0.000 0.252 24 T C 1.306 176.035 174.700 0.048 0.000 1.053 24 T CA 0.071 62.210 62.100 0.064 0.000 0.964 24 T CB -0.465 68.428 68.868 0.043 0.000 1.005 24 T HN 0.709 nan 8.240 nan 0.000 0.532 25 Y N 2.313 122.534 120.300 -0.132 0.000 2.040 25 Y HA -0.243 4.308 4.550 0.001 0.000 0.275 25 Y C 1.493 177.239 175.900 -0.257 0.000 1.171 25 Y CA 1.522 59.464 58.100 -0.263 0.000 1.123 25 Y CB -0.747 37.413 38.460 -0.499 0.000 0.963 25 Y HN 0.290 nan 8.280 nan 0.000 0.493 26 F N 0.068 120.048 119.950 0.050 0.000 2.293 26 F HA -0.110 4.417 4.527 0.000 0.000 0.300 26 F C 2.242 178.007 175.800 -0.058 0.000 1.086 26 F CA 1.430 59.406 58.000 -0.039 0.000 1.375 26 F CB -0.355 38.685 39.000 0.066 0.000 1.045 26 F HN -0.036 nan 8.300 nan 0.000 0.516 27 K N 0.428 120.895 120.400 0.112 0.000 2.103 27 K HA -0.112 4.208 4.320 0.000 0.000 0.204 27 K C 1.822 178.423 176.600 0.003 0.000 1.052 27 K CA 1.354 57.677 56.287 0.059 0.000 0.945 27 K CB -0.215 32.318 32.500 0.055 0.000 0.722 27 K HN 0.330 nan 8.250 nan 0.000 0.443 28 E N 1.191 121.375 120.200 -0.027 0.000 2.106 28 E HA -0.145 4.206 4.350 0.000 0.000 0.192 28 E C 2.098 178.715 176.600 0.028 0.000 0.984 28 E CA 0.593 56.989 56.400 -0.007 0.000 0.806 28 E CB -0.067 29.640 29.700 0.012 0.000 0.750 28 E HN 0.207 nan 8.360 nan 0.000 0.458 29 L N 0.911 122.075 121.223 -0.098 0.000 1.989 29 L HA -0.225 4.115 4.340 0.000 0.000 0.211 29 L C 2.524 179.413 176.870 0.032 0.000 1.071 29 L CA 1.428 56.224 54.840 -0.073 0.000 0.749 29 L CB -0.403 41.532 42.059 -0.208 0.000 0.890 29 L HN 0.153 nan 8.230 nan 0.000 0.431 30 A N -1.003 121.830 122.820 0.021 0.000 2.024 30 A HA -0.288 4.032 4.320 0.000 0.000 0.220 30 A C 1.990 179.568 177.584 -0.010 0.000 1.164 30 A CA 2.017 54.071 52.037 0.027 0.000 0.643 30 A CB -0.628 18.393 19.000 0.035 0.000 0.806 30 A HN 0.533 nan 8.150 nan 0.000 0.451 31 D N -0.934 119.426 120.400 -0.066 0.000 2.144 31 D HA -0.092 4.548 4.640 0.000 0.000 0.200 31 D C 0.110 176.264 176.300 -0.244 0.000 0.978 31 D CA 0.778 54.670 54.000 -0.179 0.000 0.833 31 D CB -0.177 40.452 40.800 -0.285 0.000 0.961 31 D HN 0.544 nan 8.370 nan 0.000 0.470 32 H N 1.799 120.882 119.070 0.021 0.000 2.745 32 H HA 0.138 4.695 4.556 0.000 0.000 0.235 32 H C 1.214 176.557 175.328 0.024 0.000 1.815 32 H CA -0.098 55.974 56.048 0.040 0.000 1.321 32 H CB 0.730 30.523 29.762 0.051 0.000 1.716 32 H HN 0.214 nan 8.280 nan 0.000 0.546 33 Q N 0.635 120.475 119.800 0.067 0.000 2.079 33 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 33 Q C 0.377 176.396 176.000 0.031 0.000 0.974 33 Q CA 0.946 56.778 55.803 0.048 0.000 0.840 33 Q CB 0.274 29.024 28.738 0.020 0.000 0.898 33 Q HN 0.338 nan 8.270 nan 0.000 0.430 34 T N 3.378 117.917 114.554 -0.024 0.000 2.770 34 T HA 0.395 4.745 4.350 0.000 0.000 0.283 34 T C -2.480 172.084 174.700 -0.227 0.000 0.988 34 T CA -1.475 60.552 62.100 -0.123 0.000 0.957 34 T CB 1.821 70.575 68.868 -0.189 0.000 0.930 34 T HN -0.047 nan 8.240 nan 0.000 0.443 35 P HA 0.215 nan 4.420 nan 0.000 0.272 35 P C 0.410 177.547 177.300 -0.273 0.000 1.230 35 P CA -0.364 62.709 63.100 -0.044 0.000 0.788 35 P CB 0.574 32.378 31.700 0.174 0.000 0.949 36 H N -0.400 118.718 119.070 0.081 0.000 2.827 36 H HA 0.204 4.761 4.556 0.000 0.000 0.269 36 H C -0.242 174.885 175.328 -0.335 0.000 1.031 36 H CA 0.451 56.381 56.048 -0.196 0.000 1.202 36 H CB 0.275 29.821 29.762 -0.359 0.000 1.511 36 H HN 0.456 nan 8.280 nan 0.000 0.517 37 Y N 0.329 120.789 120.300 0.267 0.000 2.492 37 Y HA 0.322 4.872 4.550 0.001 0.000 0.346 37 Y C -0.629 175.452 175.900 0.301 0.000 0.997 37 Y CA -1.342 56.935 58.100 0.296 0.000 1.025 37 Y CB 2.117 40.768 38.460 0.318 0.000 1.263 37 Y HN -0.175 nan 8.280 nan 0.000 0.454 38 L N 3.717 125.205 121.223 0.441 0.000 2.287 38 L HA 0.483 4.823 4.340 0.000 0.000 0.287 38 L C -1.448 175.662 176.870 0.399 0.000 1.022 38 L CA -0.909 54.181 54.840 0.417 0.000 0.814 38 L CB 0.818 43.065 42.059 0.314 0.000 1.217 38 L HN 0.780 nan 8.230 nan 0.000 0.420 39 W N 8.149 129.555 121.300 0.178 0.000 2.417 39 W HA 0.488 5.149 4.660 0.001 0.000 0.315 39 W C -1.538 175.042 176.519 0.102 0.000 1.045 39 W CA -0.927 56.480 57.345 0.104 0.000 1.221 39 W CB 1.563 31.069 29.460 0.077 0.000 1.309 39 W HN 0.439 nan 8.180 nan 0.000 0.453 40 I N 7.039 127.603 120.570 -0.011 0.000 2.371 40 I HA 0.346 4.517 4.170 0.000 0.000 0.282 40 I C 0.691 176.784 176.117 -0.039 0.000 1.031 40 I CA -0.229 61.115 61.300 0.074 0.000 1.180 40 I CB 0.685 38.724 38.000 0.064 0.000 1.336 40 I HN 0.411 nan 8.210 nan 0.000 0.467 41 G N 4.090 112.983 108.800 0.154 0.000 3.108 41 G HA2 0.438 4.398 3.960 0.000 0.000 0.268 41 G HA3 0.438 4.398 3.960 0.000 0.000 0.268 41 G C -1.230 173.760 174.900 0.150 0.000 1.361 41 G CA -0.456 44.760 45.100 0.193 0.000 1.047 41 G HN 0.542 nan 8.290 nan 0.000 0.540 42 C N -0.452 118.955 119.300 0.178 0.000 2.466 42 C HA 0.537 4.998 4.460 0.000 0.000 0.379 42 C C 2.219 177.251 174.990 0.070 0.000 1.251 42 C CA -0.077 59.028 59.018 0.145 0.000 2.263 42 C CB 0.836 28.739 27.740 0.271 0.000 2.511 42 C HN 0.682 nan 8.230 nan 0.000 0.573 43 S N 2.227 117.944 115.700 0.029 0.000 2.419 43 S HA -0.137 4.333 4.470 0.000 0.000 0.233 43 S C 1.385 175.976 174.600 -0.015 0.000 1.016 43 S CA 1.516 59.703 58.200 -0.022 0.000 0.974 43 S CB -0.280 62.889 63.200 -0.052 0.000 0.786 43 S HN 0.838 nan 8.310 nan 0.000 0.492 44 D N 1.204 121.614 120.400 0.016 0.000 2.158 44 D HA -0.095 4.546 4.640 0.000 0.000 0.197 44 D C 0.998 177.246 176.300 -0.086 0.000 0.995 44 D CA 1.005 54.993 54.000 -0.019 0.000 0.846 44 D CB -0.461 40.348 40.800 0.016 0.000 0.941 44 D HN 0.320 nan 8.370 nan 0.000 0.456 45 S N -0.029 115.612 115.700 -0.099 0.000 3.477 45 S HA -0.253 4.218 4.470 0.000 0.000 0.371 45 S C 1.253 175.805 174.600 -0.080 0.000 0.965 45 S CA 0.150 58.309 58.200 -0.068 0.000 1.239 45 S CB -0.476 62.692 63.200 -0.054 0.000 0.918 45 S HN 0.176 nan 8.310 nan 0.000 0.498 46 R N 0.416 120.844 120.500 -0.120 0.000 2.075 46 R HA 0.015 4.355 4.340 0.000 0.000 0.230 46 R C 0.996 177.294 176.300 -0.003 0.000 1.140 46 R CA 1.698 57.773 56.100 -0.041 0.000 0.928 46 R CB -0.766 29.520 30.300 -0.023 0.000 0.834 46 R HN 0.458 nan 8.270 nan 0.000 0.429 47 V N 3.952 123.886 119.914 0.034 0.000 2.334 47 V HA 0.237 4.357 4.120 0.000 0.000 0.281 47 V C -2.206 173.788 176.094 -0.168 0.000 1.016 47 V CA -2.081 60.137 62.300 -0.136 0.000 0.832 47 V CB 1.413 33.026 31.823 -0.351 0.000 0.999 47 V HN 0.104 nan 8.190 nan 0.000 0.439 48 P HA 0.030 nan 4.420 nan 0.000 0.266 48 P C 0.813 177.918 177.300 -0.325 0.000 1.193 48 P CA 0.236 63.210 63.100 -0.211 0.000 0.770 48 P CB 0.743 32.319 31.700 -0.205 0.000 0.836 49 A N 2.825 125.353 122.820 -0.488 0.000 1.972 49 A HA -0.222 4.099 4.320 0.000 0.000 0.219 49 A C 1.827 179.009 177.584 -0.671 0.000 1.169 49 A CA 1.687 53.157 52.037 -0.944 0.000 0.635 49 A CB -0.973 16.965 19.000 -1.769 0.000 0.810 49 A HN 0.549 nan 8.150 nan 0.000 0.446 50 E N -0.322 119.607 120.200 -0.452 0.000 2.110 50 E HA -0.141 4.209 4.350 0.000 0.000 0.193 50 E C 1.984 178.425 176.600 -0.265 0.000 0.988 50 E CA 1.471 57.682 56.400 -0.315 0.000 0.804 50 E CB -0.129 29.435 29.700 -0.227 0.000 0.745 50 E HN 0.553 nan 8.360 nan 0.000 0.458 51 K N 0.332 120.573 120.400 -0.265 0.000 2.062 51 K HA 0.042 4.362 4.320 0.000 0.000 0.205 51 K C 1.760 178.214 176.600 -0.244 0.000 1.051 51 K CA 0.769 56.919 56.287 -0.228 0.000 0.941 51 K CB -0.160 32.209 32.500 -0.219 0.000 0.719 51 K HN 0.071 nan 8.250 nan 0.000 0.440 52 L N 0.104 121.154 121.223 -0.288 0.000 2.093 52 L HA -0.126 4.214 4.340 0.000 0.000 0.208 52 L C 2.123 178.879 176.870 -0.190 0.000 1.085 52 L CA 1.768 56.453 54.840 -0.258 0.000 0.755 52 L CB -0.543 41.374 42.059 -0.235 0.000 0.904 52 L HN 0.405 nan 8.230 nan 0.000 0.435 53 T N -5.299 109.123 114.554 -0.221 0.000 2.990 53 T HA 0.007 4.357 4.350 0.000 0.000 0.250 53 T C 0.970 175.569 174.700 -0.168 0.000 1.041 53 T CA 0.140 62.137 62.100 -0.172 0.000 1.010 53 T CB -0.347 68.397 68.868 -0.208 0.000 1.003 53 T HN 0.409 nan 8.240 nan 0.000 0.499 54 N N 0.724 119.317 118.700 -0.178 0.000 2.714 54 N HA -0.141 4.599 4.740 0.000 0.000 0.252 54 N C -0.623 174.812 175.510 -0.125 0.000 1.014 54 N CA -0.217 52.749 53.050 -0.140 0.000 0.735 54 N CB -1.207 37.211 38.487 -0.116 0.000 0.924 54 N HN 0.548 nan 8.380 nan 0.000 0.540 55 L N 0.754 121.885 121.223 -0.153 0.000 2.468 55 L HA 0.253 4.594 4.340 0.000 0.000 0.254 55 L C 0.592 177.390 176.870 -0.120 0.000 1.171 55 L CA -0.591 54.166 54.840 -0.138 0.000 0.809 55 L CB 0.569 42.517 42.059 -0.185 0.000 1.155 55 L HN 0.229 nan 8.230 nan 0.000 0.473 56 E N 2.481 122.594 120.200 -0.144 0.000 2.344 56 E HA 0.117 4.467 4.350 0.000 0.000 0.270 56 E C -2.230 174.230 176.600 -0.233 0.000 1.021 56 E CA -1.482 54.775 56.400 -0.238 0.000 0.887 56 E CB -0.229 29.156 29.700 -0.525 0.000 0.997 56 E HN 0.198 nan 8.360 nan 0.000 0.429 57 P HA -0.068 nan 4.420 nan 0.000 0.264 57 P C 0.686 177.932 177.300 -0.090 0.000 1.183 57 P CA 0.852 63.895 63.100 -0.095 0.000 0.763 57 P CB 0.757 32.387 31.700 -0.116 0.000 0.807 58 G N 2.646 111.439 108.800 -0.012 0.000 2.225 58 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 58 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 58 G C 0.947 175.906 174.900 0.097 0.000 0.988 58 G CA -0.059 45.077 45.100 0.060 0.000 0.625 58 G HN 0.508 nan 8.290 nan 0.000 0.527 59 E N -0.099 120.140 120.200 0.064 0.000 2.347 59 E HA 0.146 4.497 4.350 0.000 0.000 0.196 59 E C 1.326 178.108 176.600 0.304 0.000 1.008 59 E CA 0.467 56.984 56.400 0.194 0.000 0.852 59 E CB 0.076 29.899 29.700 0.206 0.000 0.783 59 E HN 0.624 nan 8.360 nan 0.000 0.505 60 L N 0.649 121.991 121.223 0.198 0.000 2.309 60 L HA 0.327 4.667 4.340 0.000 0.000 0.282 60 L C -0.328 176.716 176.870 0.292 0.000 1.036 60 L CA -0.824 54.161 54.840 0.241 0.000 0.806 60 L CB 0.954 43.050 42.059 0.061 0.000 1.220 60 L HN -0.151 nan 8.230 nan 0.000 0.429 61 F N 3.419 123.482 119.950 0.188 0.000 2.427 61 F HA 0.613 5.140 4.527 0.000 0.000 0.346 61 F C -0.425 175.499 175.800 0.208 0.000 1.120 61 F CA -0.605 57.498 58.000 0.172 0.000 1.033 61 F CB 1.395 40.499 39.000 0.173 0.000 1.126 61 F HN 0.001 nan 8.300 nan 0.000 0.462 62 V N 5.155 124.982 119.914 -0.145 0.000 2.680 62 V HA 0.406 4.526 4.120 0.000 0.000 0.309 62 V C -1.290 174.789 176.094 -0.024 0.000 1.052 62 V CA -0.856 61.449 62.300 0.008 0.000 0.908 62 V CB 1.835 33.657 31.823 -0.000 0.000 1.001 62 V HN 0.780 nan 8.190 nan 0.000 0.431 63 H N 3.458 122.546 119.070 0.030 0.000 2.759 63 H HA 0.740 5.297 4.556 0.001 0.000 0.354 63 H C -0.776 174.600 175.328 0.080 0.000 1.074 63 H CA -0.622 55.437 56.048 0.018 0.000 1.226 63 H CB 1.505 31.291 29.762 0.041 0.000 1.648 63 H HN 0.622 nan 8.280 nan 0.000 0.529 64 R N 3.464 123.607 120.500 -0.595 0.000 2.628 64 R HA 0.368 4.709 4.340 0.000 0.000 0.288 64 R C -1.098 174.914 176.300 -0.480 0.000 0.980 64 R CA -1.043 54.840 56.100 -0.361 0.000 0.891 64 R CB 1.638 31.855 30.300 -0.140 0.000 1.188 64 R HN 0.899 nan 8.270 nan 0.000 0.450 65 N N -1.196 117.378 118.700 -0.211 0.000 2.853 65 N HA 0.218 4.958 4.740 0.000 0.000 0.258 65 N C -1.207 174.330 175.510 0.046 0.000 1.444 65 N CA -0.888 52.102 53.050 -0.100 0.000 0.837 65 N CB 1.029 39.584 38.487 0.112 0.000 1.489 65 N HN 0.114 nan 8.380 nan 0.000 0.529 66 V N 0.601 120.528 119.914 0.021 0.000 2.450 66 V HA 0.407 4.528 4.120 0.000 0.000 0.281 66 V C 1.040 177.342 176.094 0.346 0.000 1.019 66 V CA 0.818 63.201 62.300 0.138 0.000 1.062 66 V CB -0.618 31.222 31.823 0.029 0.000 0.979 66 V HN 1.221 nan 8.190 nan 0.000 0.477 67 A N 5.313 128.252 122.820 0.197 0.000 3.061 67 A HA -0.177 4.143 4.320 0.000 0.000 0.244 67 A C 0.862 178.517 177.584 0.119 0.000 1.357 67 A CA 0.574 52.688 52.037 0.129 0.000 0.889 67 A CB -2.210 16.857 19.000 0.112 0.000 1.092 67 A HN 1.954 nan 8.150 nan 0.000 0.694 68 N N -1.376 117.414 118.700 0.151 0.000 2.678 68 N HA -0.246 4.495 4.740 0.000 0.000 0.268 68 N C -0.223 175.343 175.510 0.094 0.000 1.010 68 N CA 1.688 54.812 53.050 0.123 0.000 0.784 68 N CB -1.322 37.210 38.487 0.074 0.000 0.905 68 N HN 0.927 nan 8.380 nan 0.000 0.552 69 Q N -0.183 119.703 119.800 0.144 0.000 2.214 69 Q HA 0.617 4.957 4.340 0.000 0.000 0.251 69 Q C -0.179 175.824 176.000 0.005 0.000 0.936 69 Q CA -0.919 54.888 55.803 0.006 0.000 0.894 69 Q CB 2.194 30.830 28.738 -0.170 0.000 1.252 69 Q HN 0.243 nan 8.270 nan 0.000 0.448 70 V N 3.321 123.170 119.914 -0.109 0.000 2.276 70 V HA 0.304 4.424 4.120 0.000 0.000 0.268 70 V C -0.379 175.556 176.094 -0.265 0.000 1.032 70 V CA -0.336 61.892 62.300 -0.120 0.000 0.810 70 V CB 0.495 32.265 31.823 -0.088 0.000 1.060 70 V HN 0.636 nan 8.190 nan 0.000 0.446 71 I N 4.017 124.383 120.570 -0.340 0.000 2.441 71 I HA 0.262 4.432 4.170 0.000 0.000 0.287 71 I C 1.743 177.674 176.117 -0.310 0.000 1.049 71 I CA -0.435 60.542 61.300 -0.538 0.000 1.381 71 I CB 0.995 38.547 38.000 -0.747 0.000 1.409 71 I HN 0.605 nan 8.210 nan 0.000 0.523 72 H N 3.317 122.255 119.070 -0.220 0.000 2.362 72 H HA -0.166 4.391 4.556 0.000 0.000 0.294 72 H C 1.591 176.847 175.328 -0.119 0.000 1.113 72 H CA 2.100 58.058 56.048 -0.149 0.000 1.253 72 H CB -0.563 29.132 29.762 -0.110 0.000 1.363 72 H HN 0.658 nan 8.280 nan 0.000 0.494 73 T N -1.430 113.139 114.554 0.025 0.000 3.248 73 T HA 0.117 4.467 4.350 0.000 0.000 0.271 73 T C 0.015 174.743 174.700 0.047 0.000 1.005 73 T CA -0.466 61.653 62.100 0.032 0.000 0.902 73 T CB 0.001 68.913 68.868 0.073 0.000 1.102 73 T HN 0.006 nan 8.240 nan 0.000 0.548 74 D N 0.693 121.098 120.400 0.009 0.000 2.380 74 D HA 0.255 4.895 4.640 0.000 0.000 0.230 74 D C 0.529 176.882 176.300 0.088 0.000 1.154 74 D CA -1.270 52.787 54.000 0.095 0.000 0.859 74 D CB 0.075 40.935 40.800 0.101 0.000 1.045 74 D HN 0.159 nan 8.370 nan 0.000 0.495 75 F N 3.512 123.488 119.950 0.044 0.000 2.161 75 F HA -0.206 4.321 4.527 0.000 0.000 0.300 75 F C 2.108 177.915 175.800 0.011 0.000 1.089 75 F CA 1.090 59.104 58.000 0.024 0.000 1.282 75 F CB 0.031 39.048 39.000 0.029 0.000 1.010 75 F HN 0.427 nan 8.300 nan 0.000 0.485 76 N N 0.066 118.912 118.700 0.244 0.000 2.028 76 N HA -0.251 4.489 4.740 0.000 0.000 0.194 76 N C 2.246 177.731 175.510 -0.043 0.000 1.050 76 N CA 1.888 55.023 53.050 0.141 0.000 0.848 76 N CB -1.090 37.498 38.487 0.169 0.000 1.038 76 N HN 0.421 nan 8.380 nan 0.000 0.423 77 C N 1.051 120.269 119.300 -0.136 0.000 2.429 77 C HA 0.068 4.528 4.460 0.000 0.000 0.277 77 C C 2.923 177.787 174.990 -0.210 0.000 1.262 77 C CA 0.252 59.036 59.018 -0.390 0.000 1.733 77 C CB -1.401 26.198 27.740 -0.235 0.000 2.010 77 C HN 0.492 nan 8.230 nan 0.000 0.483 78 L N 0.473 121.608 121.223 -0.146 0.000 2.083 78 L HA -0.117 4.223 4.340 0.000 0.000 0.209 78 L C 2.765 179.555 176.870 -0.134 0.000 1.083 78 L CA 1.825 56.567 54.840 -0.163 0.000 0.752 78 L CB -0.843 41.074 42.059 -0.238 0.000 0.899 78 L HN 0.396 nan 8.230 nan 0.000 0.433 79 S N -0.549 115.091 115.700 -0.100 0.000 2.383 79 S HA -0.125 4.346 4.470 0.000 0.000 0.227 79 S C 2.018 176.664 174.600 0.077 0.000 1.026 79 S CA 0.940 59.138 58.200 -0.003 0.000 0.981 79 S CB -0.056 63.207 63.200 0.104 0.000 0.818 79 S HN 0.176 nan 8.310 nan 0.000 0.472 80 V N 1.320 121.266 119.914 0.054 0.000 2.307 80 V HA -0.126 3.995 4.120 0.000 0.000 0.245 80 V C 2.301 178.531 176.094 0.227 0.000 1.045 80 V CA 1.364 63.782 62.300 0.196 0.000 1.024 80 V CB -0.738 31.121 31.823 0.059 0.000 0.651 80 V HN 0.322 nan 8.190 nan 0.000 0.449 81 V N -0.126 119.827 119.914 0.066 0.000 2.261 81 V HA -0.298 3.822 4.120 0.000 0.000 0.246 81 V C 2.553 178.651 176.094 0.006 0.000 1.047 81 V CA 2.319 64.635 62.300 0.026 0.000 1.015 81 V CB -0.716 31.074 31.823 -0.055 0.000 0.642 81 V HN 0.556 nan 8.190 nan 0.000 0.446 82 Q N -0.815 118.980 119.800 -0.009 0.000 2.124 82 Q HA -0.256 4.085 4.340 0.000 0.000 0.202 82 Q C 2.196 178.210 176.000 0.022 0.000 0.977 82 Q CA 2.235 58.024 55.803 -0.025 0.000 0.850 82 Q CB -0.355 28.358 28.738 -0.043 0.000 0.901 82 Q HN 0.766 nan 8.270 nan 0.000 0.429 83 Y N 0.509 120.786 120.300 -0.038 0.000 2.163 83 Y HA -0.125 4.426 4.550 0.000 0.000 0.288 83 Y C 2.204 178.012 175.900 -0.153 0.000 1.136 83 Y CA 1.887 59.952 58.100 -0.057 0.000 1.147 83 Y CB -0.611 37.860 38.460 0.018 0.000 0.987 83 Y HN 0.156 nan 8.280 nan 0.000 0.509 84 A N -0.531 122.225 122.820 -0.107 0.000 1.883 84 A HA -0.174 4.146 4.320 0.000 0.000 0.217 84 A C 2.314 179.746 177.584 -0.254 0.000 1.186 84 A CA 2.381 54.243 52.037 -0.292 0.000 0.624 84 A CB -1.325 17.667 19.000 -0.014 0.000 0.822 84 A HN 0.353 nan 8.150 nan 0.000 0.444 85 V N 0.129 119.947 119.914 -0.160 0.000 2.302 85 V HA -0.142 3.978 4.120 0.000 0.000 0.243 85 V C 2.067 178.059 176.094 -0.170 0.000 1.036 85 V CA 2.136 64.342 62.300 -0.157 0.000 1.020 85 V CB -0.698 31.037 31.823 -0.145 0.000 0.657 85 V HN 0.474 nan 8.190 nan 0.000 0.453 86 D N -0.271 120.033 120.400 -0.161 0.000 2.162 86 D HA -0.048 4.592 4.640 0.000 0.000 0.203 86 D C 1.976 178.166 176.300 -0.183 0.000 0.967 86 D CA 1.039 54.953 54.000 -0.143 0.000 0.840 86 D CB 0.144 40.885 40.800 -0.099 0.000 0.972 86 D HN 0.338 nan 8.370 nan 0.000 0.482 87 V N 0.318 120.057 119.914 -0.292 0.000 2.690 87 V HA 0.043 4.163 4.120 0.000 0.000 0.240 87 V C 2.293 178.125 176.094 -0.436 0.000 1.078 87 V CA 0.475 62.554 62.300 -0.369 0.000 1.102 87 V CB -0.019 31.496 31.823 -0.513 0.000 0.800 87 V HN 0.101 nan 8.190 nan 0.000 0.479 88 L N -0.389 120.483 121.223 -0.585 0.000 2.418 88 L HA 0.147 4.487 4.340 0.000 0.000 0.218 88 L C 0.944 177.630 176.870 -0.307 0.000 1.125 88 L CA 0.280 54.827 54.840 -0.487 0.000 0.835 88 L CB -0.206 41.471 42.059 -0.636 0.000 0.953 88 L HN 0.271 nan 8.230 nan 0.000 0.454 89 K N 0.367 120.612 120.400 -0.259 0.000 3.129 89 K HA -0.164 4.157 4.320 0.000 0.000 0.273 89 K C -0.004 176.504 176.600 -0.154 0.000 1.123 89 K CA 0.640 56.823 56.287 -0.173 0.000 0.800 89 K CB -2.277 30.144 32.500 -0.133 0.000 1.238 89 K HN 0.321 nan 8.250 nan 0.000 0.492 90 I N 1.142 121.608 120.570 -0.174 0.000 2.752 90 I HA -0.108 4.063 4.170 0.000 0.000 0.287 90 I C 1.672 177.712 176.117 -0.128 0.000 1.188 90 I CA 0.705 61.928 61.300 -0.129 0.000 1.427 90 I CB 0.366 38.314 38.000 -0.086 0.000 1.365 90 I HN 0.140 nan 8.210 nan 0.000 0.585 91 E N 4.051 124.132 120.200 -0.199 0.000 2.498 91 E HA 0.121 4.472 4.350 0.000 0.000 0.203 91 E C -0.654 175.660 176.600 -0.476 0.000 1.013 91 E CA 0.136 56.332 56.400 -0.341 0.000 0.927 91 E CB 0.414 29.845 29.700 -0.449 0.000 1.012 91 E HN 0.481 nan 8.360 nan 0.000 0.482 92 H N 0.110 119.241 119.070 0.102 0.000 2.782 92 H HA 0.408 4.964 4.556 0.001 0.000 0.347 92 H C -0.616 174.839 175.328 0.213 0.000 1.038 92 H CA -0.512 55.667 56.048 0.219 0.000 1.255 92 H CB 1.418 31.345 29.762 0.275 0.000 1.623 92 H HN -0.055 nan 8.280 nan 0.000 0.525 93 I N 4.571 125.319 120.570 0.296 0.000 2.406 93 I HA 0.339 4.509 4.170 0.000 0.000 0.290 93 I C -0.172 175.993 176.117 0.081 0.000 0.999 93 I CA -0.555 60.843 61.300 0.163 0.000 1.124 93 I CB 1.851 39.889 38.000 0.063 0.000 1.289 93 I HN 0.316 nan 8.210 nan 0.000 0.441 94 I N 6.936 127.463 120.570 -0.073 0.000 2.406 94 I HA 0.435 4.605 4.170 0.000 0.000 0.290 94 I C -0.389 175.399 176.117 -0.548 0.000 0.999 94 I CA -0.437 60.589 61.300 -0.457 0.000 1.124 94 I CB 1.920 39.449 38.000 -0.786 0.000 1.289 94 I HN 0.356 nan 8.210 nan 0.000 0.441 95 I N 5.659 125.930 120.570 -0.498 0.000 2.336 95 I HA 0.335 4.505 4.170 0.000 0.000 0.292 95 I C -0.578 175.271 176.117 -0.447 0.000 0.991 95 I CA -0.439 60.634 61.300 -0.377 0.000 1.227 95 I CB 1.634 39.522 38.000 -0.186 0.000 1.366 95 I HN 0.555 nan 8.210 nan 0.000 0.466 96 C N 5.691 124.734 119.300 -0.429 0.000 2.396 96 C HA 0.835 5.295 4.460 0.000 0.000 0.321 96 C C 0.515 175.514 174.990 0.015 0.000 1.233 96 C CA -0.127 58.761 59.018 -0.216 0.000 1.440 96 C CB 0.201 27.723 27.740 -0.364 0.000 2.110 96 C HN 0.960 nan 8.230 nan 0.000 0.473 97 G N 3.033 111.858 108.800 0.040 0.000 2.705 97 G HA2 0.825 4.785 3.960 0.000 0.000 0.299 97 G HA3 0.825 4.785 3.960 0.000 0.000 0.299 97 G C -1.208 173.654 174.900 -0.064 0.000 1.315 97 G CA -0.403 44.705 45.100 0.014 0.000 1.045 97 G HN 1.101 nan 8.290 nan 0.000 0.517 98 H N -3.209 115.683 119.070 -0.298 0.000 3.042 98 H HA 0.634 5.190 4.556 0.000 0.000 0.346 98 H C -0.056 175.075 175.328 -0.329 0.000 1.294 98 H CA -0.495 55.218 56.048 -0.558 0.000 1.141 98 H CB 0.821 30.105 29.762 -0.797 0.000 1.872 98 H HN 0.694 nan 8.280 nan 0.000 0.541 99 T N -0.650 113.729 114.554 -0.292 0.000 2.813 99 T HA 0.142 4.492 4.350 0.000 0.000 0.297 99 T C 0.616 175.225 174.700 -0.151 0.000 1.036 99 T CA 0.052 62.029 62.100 -0.206 0.000 1.044 99 T CB 0.359 69.180 68.868 -0.078 0.000 0.993 99 T HN 1.051 nan 8.240 nan 0.000 0.535 100 N N -0.832 117.789 118.700 -0.132 0.000 2.740 100 N HA -0.188 4.553 4.740 0.000 0.000 0.248 100 N C -0.404 175.032 175.510 -0.124 0.000 1.062 100 N CA 0.656 53.706 53.050 0.000 0.000 0.704 100 N CB -1.739 36.822 38.487 0.122 0.000 0.968 100 N HN 0.944 nan 8.380 nan 0.000 0.547 101 C N 0.180 119.180 119.300 -0.500 0.000 2.464 101 C HA 0.657 5.118 4.460 0.000 0.000 0.370 101 C C 2.254 177.053 174.990 -0.318 0.000 1.267 101 C CA 0.041 58.769 59.018 -0.484 0.000 1.781 101 C CB -0.598 26.688 27.740 -0.758 0.000 2.431 101 C HN 0.617 nan 8.230 nan 0.000 0.556 102 G N 4.496 113.288 108.800 -0.012 0.000 2.442 102 G HA2 -0.096 3.864 3.960 0.000 0.000 0.219 102 G HA3 -0.096 3.864 3.960 0.000 0.000 0.219 102 G C 1.572 176.485 174.900 0.022 0.000 1.141 102 G CA 1.082 46.224 45.100 0.069 0.000 0.763 102 G HN 1.030 nan 8.290 nan 0.000 0.554 103 G N 0.963 109.760 108.800 -0.003 0.000 2.418 103 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 103 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 103 G C 1.652 176.530 174.900 -0.037 0.000 1.158 103 G CA 0.820 45.934 45.100 0.023 0.000 0.771 103 G HN 0.328 nan 8.290 nan 0.000 0.545 104 I N 0.834 121.304 120.570 -0.168 0.000 2.252 104 I HA -0.099 4.071 4.170 0.000 0.000 0.245 104 I C 2.491 178.504 176.117 -0.174 0.000 1.102 104 I CA 1.094 62.257 61.300 -0.229 0.000 1.385 104 I CB -1.255 36.523 38.000 -0.371 0.000 1.064 104 I HN 0.190 nan 8.210 nan 0.000 0.414 105 H N 1.072 120.087 119.070 -0.091 0.000 2.321 105 H HA -0.030 4.527 4.556 0.000 0.000 0.300 105 H C 2.309 177.614 175.328 -0.039 0.000 1.087 105 H CA 1.575 57.578 56.048 -0.075 0.000 1.319 105 H CB -0.435 29.299 29.762 -0.047 0.000 1.379 105 H HN 0.299 nan 8.280 nan 0.000 0.501 106 A N 1.097 123.985 122.820 0.113 0.000 1.933 106 A HA -0.077 4.243 4.320 0.000 0.000 0.218 106 A C 2.688 180.318 177.584 0.077 0.000 1.175 106 A CA 1.753 53.844 52.037 0.089 0.000 0.628 106 A CB -0.783 18.268 19.000 0.086 0.000 0.814 106 A HN 0.442 nan 8.150 nan 0.000 0.444 107 A N -0.770 122.079 122.820 0.048 0.000 1.930 107 A HA -0.058 4.262 4.320 0.000 0.000 0.217 107 A C 2.200 179.831 177.584 0.077 0.000 1.175 107 A CA 1.722 53.789 52.037 0.051 0.000 0.627 107 A CB -0.456 18.545 19.000 0.001 0.000 0.815 107 A HN 0.528 nan 8.150 nan 0.000 0.443 108 M N -0.367 119.225 119.600 -0.013 0.000 2.349 108 M HA 0.111 4.591 4.480 0.000 0.000 0.266 108 M C 1.189 177.577 176.300 0.145 0.000 1.076 108 M CA 0.457 55.728 55.300 -0.048 0.000 1.126 108 M CB -0.228 32.201 32.600 -0.285 0.000 1.392 108 M HN 0.378 nan 8.290 nan 0.000 0.440 109 A N 0.768 123.653 122.820 0.108 0.000 2.425 109 A HA -0.002 4.319 4.320 0.000 0.000 0.249 109 A C 0.168 177.832 177.584 0.133 0.000 1.084 109 A CA -0.171 51.931 52.037 0.109 0.000 0.781 109 A CB 0.039 19.084 19.000 0.075 0.000 1.019 109 A HN 0.297 nan 8.150 nan 0.000 0.490 110 D N 1.859 122.333 120.400 0.122 0.000 3.110 110 D HA 0.186 4.827 4.640 0.000 0.000 0.254 110 D C -0.322 176.026 176.300 0.080 0.000 1.283 110 D CA 0.256 54.323 54.000 0.112 0.000 0.944 110 D CB -0.295 40.568 40.800 0.106 0.000 1.066 110 D HN 0.450 nan 8.370 nan 0.000 0.496 111 K N 0.411 120.856 120.400 0.076 0.000 2.328 111 K HA 0.227 4.547 4.320 0.000 0.000 0.246 111 K C -0.815 175.821 176.600 0.059 0.000 0.955 111 K CA -0.962 55.360 56.287 0.059 0.000 0.817 111 K CB 1.941 34.472 32.500 0.052 0.000 1.208 111 K HN -0.055 nan 8.250 nan 0.000 0.432 112 D N 2.727 123.157 120.400 0.049 0.000 2.380 112 D HA 0.139 4.779 4.640 0.000 0.000 0.230 112 D C 0.147 176.474 176.300 0.044 0.000 1.154 112 D CA -0.199 53.829 54.000 0.047 0.000 0.859 112 D CB 0.442 41.266 40.800 0.040 0.000 1.045 112 D HN 0.395 nan 8.370 nan 0.000 0.495 113 L N 3.157 124.410 121.223 0.050 0.000 2.693 113 L HA 0.448 4.788 4.340 0.000 0.000 0.235 113 L C 1.409 178.305 176.870 0.042 0.000 1.127 113 L CA 0.067 54.934 54.840 0.046 0.000 0.914 113 L CB -0.429 41.662 42.059 0.052 0.000 1.193 113 L HN 0.713 nan 8.230 nan 0.000 0.502 114 G N 0.512 109.340 108.800 0.046 0.000 2.445 114 G HA2 -0.296 3.664 3.960 0.000 0.000 0.212 114 G HA3 -0.296 3.664 3.960 0.000 0.000 0.212 114 G C 0.147 175.080 174.900 0.055 0.000 1.217 114 G CA -0.094 45.032 45.100 0.043 0.000 1.002 114 G HN -0.055 nan 8.290 nan 0.000 0.574 115 L N 0.250 121.503 121.223 0.050 0.000 2.089 115 L HA -0.016 4.324 4.340 0.000 0.000 0.213 115 L C 2.712 179.642 176.870 0.100 0.000 1.079 115 L CA 3.136 58.016 54.840 0.066 0.000 0.758 115 L CB -0.566 41.520 42.059 0.045 0.000 0.891 115 L HN 0.816 nan 8.230 nan 0.000 0.433 116 I N -0.208 120.413 120.570 0.087 0.000 2.423 116 I HA -0.326 3.844 4.170 0.000 0.000 0.254 116 I C 2.046 178.278 176.117 0.192 0.000 1.151 116 I CA 1.609 62.987 61.300 0.130 0.000 1.421 116 I CB -0.579 37.467 38.000 0.077 0.000 1.079 116 I HN 0.429 nan 8.210 nan 0.000 0.431 117 N N 0.457 119.237 118.700 0.134 0.000 2.205 117 N HA -0.204 4.536 4.740 0.000 0.000 0.186 117 N C 1.503 177.089 175.510 0.127 0.000 1.015 117 N CA 1.364 54.487 53.050 0.121 0.000 0.862 117 N CB -0.220 38.320 38.487 0.088 0.000 0.986 117 N HN 0.480 nan 8.380 nan 0.000 0.429 118 N N 0.202 118.987 118.700 0.142 0.000 2.188 118 N HA -0.182 4.558 4.740 0.000 0.000 0.184 118 N C 1.390 177.008 175.510 0.181 0.000 1.018 118 N CA 0.722 53.847 53.050 0.125 0.000 0.858 118 N CB -0.342 38.224 38.487 0.133 0.000 0.989 118 N HN 0.492 nan 8.380 nan 0.000 0.426 119 W N 2.300 123.648 121.300 0.079 0.000 2.358 119 W HA -0.035 4.626 4.660 0.000 0.000 0.303 119 W C 1.318 177.923 176.519 0.144 0.000 1.208 119 W CA 0.690 58.114 57.345 0.132 0.000 1.274 119 W CB -0.113 29.400 29.460 0.089 0.000 1.138 119 W HN 0.001 nan 8.180 nan 0.000 0.515 120 L N 0.711 122.068 121.223 0.223 0.000 2.552 120 L HA -0.136 4.205 4.340 0.000 0.000 0.227 120 L C 2.341 179.216 176.870 0.008 0.000 1.146 120 L CA 0.055 54.955 54.840 0.101 0.000 0.858 120 L CB -0.685 41.461 42.059 0.146 0.000 0.969 120 L HN -0.043 nan 8.230 nan 0.000 0.451 121 L N -0.722 120.478 121.223 -0.038 0.000 2.191 121 L HA -0.225 4.115 4.340 0.000 0.000 0.212 121 L C 2.654 179.409 176.870 -0.191 0.000 1.103 121 L CA 0.919 55.691 54.840 -0.113 0.000 0.769 121 L CB -0.659 41.307 42.059 -0.155 0.000 0.908 121 L HN 0.426 nan 8.230 nan 0.000 0.438 122 H N -0.367 118.622 119.070 -0.135 0.000 2.421 122 H HA -0.099 4.457 4.556 0.000 0.000 0.298 122 H C 2.261 177.513 175.328 -0.128 0.000 1.087 122 H CA 1.199 57.148 56.048 -0.165 0.000 1.330 122 H CB 0.295 29.878 29.762 -0.299 0.000 1.388 122 H HN 0.273 nan 8.280 nan 0.000 0.526 123 I N 0.749 121.309 120.570 -0.017 0.000 2.286 123 I HA -0.169 4.001 4.170 0.000 0.000 0.245 123 I C 2.386 178.485 176.117 -0.031 0.000 1.104 123 I CA 0.821 62.106 61.300 -0.025 0.000 1.397 123 I CB -0.675 37.305 38.000 -0.033 0.000 1.072 123 I HN 0.152 nan 8.210 nan 0.000 0.417 124 R N 0.704 121.161 120.500 -0.072 0.000 2.120 124 R HA -0.160 4.180 4.340 0.000 0.000 0.234 124 R C 1.761 177.765 176.300 -0.493 0.000 1.123 124 R CA 1.256 57.215 56.100 -0.235 0.000 0.975 124 R CB -0.202 29.965 30.300 -0.222 0.000 0.866 124 R HN 0.367 nan 8.270 nan 0.000 0.446 125 D N 0.667 120.957 120.400 -0.183 0.000 2.178 125 D HA -0.108 4.533 4.640 0.000 0.000 0.202 125 D C 1.838 178.165 176.300 0.046 0.000 0.974 125 D CA 1.017 55.004 54.000 -0.021 0.000 0.841 125 D CB -0.039 40.784 40.800 0.039 0.000 0.953 125 D HN 0.236 nan 8.370 nan 0.000 0.478 126 I N -0.143 120.464 120.570 0.062 0.000 2.353 126 I HA -0.200 3.970 4.170 0.000 0.000 0.248 126 I C 2.297 178.578 176.117 0.273 0.000 1.119 126 I CA 0.407 61.815 61.300 0.180 0.000 1.417 126 I CB -0.055 38.031 38.000 0.143 0.000 1.078 126 I HN 0.113 nan 8.210 nan 0.000 0.421 127 W N 2.126 123.361 121.300 -0.109 0.000 2.333 127 W HA -0.249 4.411 4.660 0.001 0.000 0.316 127 W C 2.183 178.722 176.519 0.033 0.000 1.215 127 W CA 1.471 58.750 57.345 -0.109 0.000 1.278 127 W CB -0.926 28.337 29.460 -0.328 0.000 1.154 127 W HN 0.085 nan 8.180 nan 0.000 0.486 128 F N 1.132 121.176 119.950 0.157 0.000 2.171 128 F HA -0.118 4.410 4.527 0.001 0.000 0.300 128 F C 2.476 178.294 175.800 0.031 0.000 1.090 128 F CA 1.755 59.742 58.000 -0.022 0.000 1.293 128 F CB -1.656 37.298 39.000 -0.078 0.000 1.013 128 F HN -0.071 nan 8.300 nan 0.000 0.486 129 K N -0.472 120.052 120.400 0.207 0.000 2.152 129 K HA -0.179 4.142 4.320 0.000 0.000 0.206 129 K C 0.936 177.437 176.600 -0.165 0.000 1.048 129 K CA 1.557 57.845 56.287 0.002 0.000 0.933 129 K CB -0.193 32.272 32.500 -0.058 0.000 0.721 129 K HN 0.326 nan 8.250 nan 0.000 0.447 130 H N -1.266 117.925 119.070 0.201 0.000 2.469 130 H HA 0.130 4.687 4.556 0.001 0.000 0.286 130 H C 1.311 176.783 175.328 0.239 0.000 1.106 130 H CA 0.302 56.462 56.048 0.188 0.000 1.055 130 H CB 0.882 30.736 29.762 0.153 0.000 1.618 130 H HN 0.384 nan 8.280 nan 0.000 0.559 131 G N 0.324 109.301 108.800 0.296 0.000 2.442 131 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 131 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 131 G C 1.529 176.562 174.900 0.221 0.000 1.141 131 G CA 0.581 45.840 45.100 0.264 0.000 0.763 131 G HN 0.452 nan 8.290 nan 0.000 0.554 132 H N 0.139 119.280 119.070 0.119 0.000 2.326 132 H HA 0.007 4.564 4.556 0.000 0.000 0.301 132 H C 2.417 177.808 175.328 0.105 0.000 1.081 132 H CA 1.272 57.373 56.048 0.088 0.000 1.334 132 H CB -0.213 29.584 29.762 0.059 0.000 1.385 132 H HN 0.211 nan 8.280 nan 0.000 0.504 133 L N 1.141 122.539 121.223 0.292 0.000 1.994 133 L HA -0.168 4.172 4.340 0.000 0.000 0.208 133 L C 2.551 179.505 176.870 0.141 0.000 1.071 133 L CA 1.406 56.373 54.840 0.210 0.000 0.745 133 L CB -1.137 41.047 42.059 0.208 0.000 0.892 133 L HN 0.302 nan 8.230 nan 0.000 0.431 134 L N 0.026 121.364 121.223 0.191 0.000 2.131 134 L HA -0.143 4.197 4.340 0.000 0.000 0.210 134 L C 2.609 179.575 176.870 0.160 0.000 1.092 134 L CA 1.134 56.085 54.840 0.185 0.000 0.759 134 L CB -0.990 41.260 42.059 0.317 0.000 0.903 134 L HN 0.407 nan 8.230 nan 0.000 0.435 135 G N -0.449 108.429 108.800 0.130 0.000 2.443 135 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 135 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 135 G C 1.608 176.511 174.900 0.006 0.000 1.131 135 G CA 0.244 45.382 45.100 0.063 0.000 0.775 135 G HN 0.301 nan 8.290 nan 0.000 0.547 136 K N -0.836 119.552 120.400 -0.019 0.000 2.487 136 K HA 0.187 4.507 4.320 0.000 0.000 0.192 136 K C -0.105 176.501 176.600 0.010 0.000 1.027 136 K CA -0.354 55.919 56.287 -0.022 0.000 1.054 136 K CB 0.137 32.623 32.500 -0.023 0.000 0.824 136 K HN 0.214 nan 8.250 nan 0.000 0.510 137 L N 0.631 121.870 121.223 0.027 0.000 2.295 137 L HA 0.206 4.546 4.340 0.000 0.000 0.285 137 L C -0.166 176.719 176.870 0.024 0.000 1.035 137 L CA -0.181 54.673 54.840 0.024 0.000 0.806 137 L CB 1.692 43.765 42.059 0.023 0.000 1.214 137 L HN -0.198 nan 8.230 nan 0.000 0.426 138 S N 5.791 121.500 115.700 0.015 0.000 2.563 138 S HA 0.085 4.555 4.470 0.000 0.000 0.294 138 S C -1.500 173.110 174.600 0.016 0.000 1.279 138 S CA -0.591 57.618 58.200 0.015 0.000 1.069 138 S CB 0.495 63.700 63.200 0.008 0.000 0.828 138 S HN 0.648 nan 8.310 nan 0.000 0.497 139 P HA -0.233 nan 4.420 nan 0.000 0.219 139 P C 1.398 178.702 177.300 0.007 0.000 1.158 139 P CA 1.508 64.624 63.100 0.027 0.000 0.895 139 P CB -0.032 31.689 31.700 0.034 0.000 0.792 140 E N -0.462 119.739 120.200 0.003 0.000 2.472 140 E HA -0.174 4.176 4.350 0.000 0.000 0.200 140 E C 1.126 177.721 176.600 -0.009 0.000 1.046 140 E CA 1.230 57.627 56.400 -0.004 0.000 0.871 140 E CB -0.553 29.145 29.700 -0.003 0.000 0.806 140 E HN 0.219 nan 8.360 nan 0.000 0.533 141 K N 0.554 120.947 120.400 -0.012 0.000 2.360 141 K HA 0.219 4.539 4.320 0.000 0.000 0.196 141 K C 1.951 178.526 176.600 -0.041 0.000 1.049 141 K CA -0.098 56.177 56.287 -0.021 0.000 1.049 141 K CB 0.328 32.819 32.500 -0.014 0.000 0.881 141 K HN 0.096 nan 8.250 nan 0.000 0.542 142 R N 0.845 121.316 120.500 -0.049 0.000 2.096 142 R HA -0.058 4.282 4.340 0.000 0.000 0.235 142 R C 2.242 178.446 176.300 -0.161 0.000 1.127 142 R CA 1.435 57.477 56.100 -0.096 0.000 0.968 142 R CB -0.324 29.918 30.300 -0.097 0.000 0.861 142 R HN 0.106 nan 8.270 nan 0.000 0.440 143 A N 1.354 124.097 122.820 -0.129 0.000 1.877 143 A HA -0.214 4.106 4.320 0.000 0.000 0.216 143 A C 1.606 179.091 177.584 -0.164 0.000 1.186 143 A CA 1.884 53.833 52.037 -0.147 0.000 0.620 143 A CB -0.459 18.542 19.000 0.002 0.000 0.822 143 A HN 0.148 nan 8.150 nan 0.000 0.443 144 D N -1.238 119.096 120.400 -0.110 0.000 2.144 144 D HA -0.131 4.509 4.640 0.000 0.000 0.199 144 D C 1.829 178.058 176.300 -0.117 0.000 0.984 144 D CA 1.604 55.538 54.000 -0.110 0.000 0.834 144 D CB -0.259 40.501 40.800 -0.066 0.000 0.955 144 D HN 0.376 nan 8.370 nan 0.000 0.465 145 M N 0.035 119.569 119.600 -0.110 0.000 2.132 145 M HA -0.041 4.439 4.480 0.000 0.000 0.263 145 M C 1.704 177.919 176.300 -0.142 0.000 1.065 145 M CA 1.016 56.252 55.300 -0.107 0.000 1.122 145 M CB -0.441 32.110 32.600 -0.081 0.000 1.365 145 M HN 0.052 nan 8.290 nan 0.000 0.411 146 L N -0.348 120.763 121.223 -0.186 0.000 2.141 146 L HA -0.095 4.245 4.340 0.000 0.000 0.209 146 L C 1.961 178.719 176.870 -0.188 0.000 1.094 146 L CA 1.984 56.696 54.840 -0.213 0.000 0.763 146 L CB -1.201 40.662 42.059 -0.326 0.000 0.908 146 L HN 0.376 nan 8.230 nan 0.000 0.437 147 T N -0.408 114.027 114.554 -0.198 0.000 2.720 147 T HA -0.209 4.141 4.350 0.000 0.000 0.268 147 T C 1.865 176.480 174.700 -0.141 0.000 1.037 147 T CA 1.874 63.855 62.100 -0.198 0.000 1.144 147 T CB -0.116 68.610 68.868 -0.237 0.000 0.864 147 T HN 0.376 nan 8.240 nan 0.000 0.444 148 K N 0.490 120.818 120.400 -0.120 0.000 2.062 148 K HA 0.131 4.451 4.320 0.000 0.000 0.205 148 K C 2.247 178.794 176.600 -0.089 0.000 1.051 148 K CA 0.953 57.189 56.287 -0.084 0.000 0.941 148 K CB -0.227 32.229 32.500 -0.073 0.000 0.719 148 K HN 0.304 nan 8.250 nan 0.000 0.440 149 I N 1.590 122.081 120.570 -0.132 0.000 2.315 149 I HA -0.273 3.897 4.170 0.000 0.000 0.248 149 I C 2.250 178.315 176.117 -0.087 0.000 1.117 149 I CA 0.952 62.146 61.300 -0.177 0.000 1.404 149 I CB -0.383 37.433 38.000 -0.306 0.000 1.071 149 I HN 0.218 nan 8.210 nan 0.000 0.419 150 N N 1.127 119.780 118.700 -0.078 0.000 2.036 150 N HA -0.178 4.563 4.740 0.000 0.000 0.195 150 N C 1.775 177.275 175.510 -0.017 0.000 1.037 150 N CA 1.658 54.682 53.050 -0.043 0.000 0.855 150 N CB -0.290 38.152 38.487 -0.076 0.000 1.033 150 N HN 0.072 nan 8.380 nan 0.000 0.423 151 V N 0.677 120.574 119.914 -0.028 0.000 2.332 151 V HA -0.231 3.889 4.120 0.000 0.000 0.248 151 V C 2.399 178.513 176.094 0.033 0.000 1.055 151 V CA 1.939 64.233 62.300 -0.009 0.000 1.038 151 V CB -1.231 30.587 31.823 -0.009 0.000 0.651 151 V HN 0.525 nan 8.190 nan 0.000 0.450 152 A N -0.492 122.358 122.820 0.050 0.000 1.902 152 A HA -0.212 4.108 4.320 0.000 0.000 0.217 152 A C 2.198 179.924 177.584 0.238 0.000 1.181 152 A CA 1.742 53.854 52.037 0.126 0.000 0.623 152 A CB -0.412 18.629 19.000 0.067 0.000 0.818 152 A HN 0.548 nan 8.150 nan 0.000 0.443 153 E N -0.194 120.132 120.200 0.210 0.000 2.106 153 E HA -0.164 4.186 4.350 0.000 0.000 0.192 153 E C 2.185 178.872 176.600 0.145 0.000 0.984 153 E CA 1.036 57.582 56.400 0.243 0.000 0.806 153 E CB -0.349 29.474 29.700 0.204 0.000 0.750 153 E HN 0.602 nan 8.360 nan 0.000 0.458 154 Q N 0.434 120.273 119.800 0.065 0.000 2.124 154 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 154 Q C 2.479 178.493 176.000 0.023 0.000 0.977 154 Q CA 0.701 56.507 55.803 0.005 0.000 0.850 154 Q CB -0.630 28.093 28.738 -0.025 0.000 0.901 154 Q HN 0.173 nan 8.270 nan 0.000 0.429 155 V N 0.426 120.377 119.914 0.062 0.000 2.407 155 V HA -0.248 3.872 4.120 0.000 0.000 0.248 155 V C 2.074 178.245 176.094 0.128 0.000 1.055 155 V CA 1.628 63.970 62.300 0.069 0.000 1.049 155 V CB -0.756 31.118 31.823 0.085 0.000 0.662 155 V HN 0.241 nan 8.190 nan 0.000 0.455 156 Y N 1.937 122.233 120.300 -0.007 0.000 2.181 156 Y HA -0.197 4.354 4.550 0.000 0.000 0.288 156 Y C 2.491 178.354 175.900 -0.062 0.000 1.146 156 Y CA 1.638 59.682 58.100 -0.092 0.000 1.164 156 Y CB -0.482 37.777 38.460 -0.336 0.000 0.982 156 Y HN 0.305 nan 8.280 nan 0.000 0.515 157 N N 0.182 118.857 118.700 -0.040 0.000 2.120 157 N HA -0.171 4.569 4.740 0.000 0.000 0.188 157 N C 1.920 177.381 175.510 -0.081 0.000 1.024 157 N CA 1.381 54.394 53.050 -0.062 0.000 0.852 157 N CB -0.826 37.613 38.487 -0.081 0.000 1.003 157 N HN 0.407 nan 8.380 nan 0.000 0.424 158 L N 0.929 122.110 121.223 -0.071 0.000 2.046 158 L HA 0.014 4.355 4.340 0.000 0.000 0.208 158 L C 1.979 178.762 176.870 -0.144 0.000 1.077 158 L CA 1.826 56.609 54.840 -0.096 0.000 0.747 158 L CB -1.112 40.904 42.059 -0.072 0.000 0.896 158 L HN 0.166 nan 8.230 nan 0.000 0.432 159 G N -1.166 107.578 108.800 -0.094 0.000 2.509 159 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 159 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 159 G C 1.624 176.438 174.900 -0.142 0.000 1.124 159 G CA 0.574 45.625 45.100 -0.082 0.000 0.776 159 G HN 0.440 nan 8.290 nan 0.000 0.547 160 R N 0.242 120.620 120.500 -0.203 0.000 2.290 160 R HA 0.119 4.459 4.340 0.000 0.000 0.197 160 R C 1.165 177.346 176.300 -0.198 0.000 0.913 160 R CA 0.454 56.419 56.100 -0.226 0.000 1.040 160 R CB 0.026 30.118 30.300 -0.347 0.000 0.992 160 R HN 0.353 nan 8.270 nan 0.000 0.500 161 T N -0.953 113.490 114.554 -0.186 0.000 2.903 161 T HA -0.047 4.303 4.350 0.000 0.000 0.314 161 T C 1.508 176.097 174.700 -0.184 0.000 1.078 161 T CA 0.055 62.053 62.100 -0.171 0.000 1.114 161 T CB 1.484 70.253 68.868 -0.166 0.000 0.987 161 T HN 0.173 nan 8.240 nan 0.000 0.548 162 S N 2.176 117.782 115.700 -0.157 0.000 2.423 162 S HA -0.102 4.368 4.470 0.000 0.000 0.231 162 S C 1.890 176.396 174.600 -0.158 0.000 1.014 162 S CA 0.715 58.832 58.200 -0.139 0.000 0.965 162 S CB -0.872 62.260 63.200 -0.113 0.000 0.785 162 S HN 0.725 nan 8.310 nan 0.000 0.495 163 I N 1.303 121.767 120.570 -0.176 0.000 2.142 163 I HA -0.134 4.036 4.170 0.000 0.000 0.240 163 I C 2.520 178.480 176.117 -0.262 0.000 1.078 163 I CA 1.139 62.327 61.300 -0.187 0.000 1.343 163 I CB -0.548 37.348 38.000 -0.174 0.000 1.046 163 I HN 0.197 nan 8.210 nan 0.000 0.405 164 V N 0.796 120.496 119.914 -0.356 0.000 2.307 164 V HA -0.251 3.869 4.120 0.000 0.000 0.245 164 V C 2.446 178.125 176.094 -0.691 0.000 1.045 164 V CA 1.757 63.683 62.300 -0.624 0.000 1.024 164 V CB -0.694 30.676 31.823 -0.755 0.000 0.651 164 V HN 0.354 nan 8.190 nan 0.000 0.449 165 K N 0.064 120.215 120.400 -0.415 0.000 2.074 165 K HA -0.182 4.138 4.320 0.000 0.000 0.209 165 K C 2.415 178.973 176.600 -0.070 0.000 1.048 165 K CA 1.851 58.051 56.287 -0.145 0.000 0.926 165 K CB -0.381 32.087 32.500 -0.054 0.000 0.713 165 K HN 0.356 nan 8.250 nan 0.000 0.444 166 S N 0.683 116.313 115.700 -0.116 0.000 2.382 166 S HA -0.126 4.344 4.470 0.000 0.000 0.228 166 S C 2.070 176.632 174.600 -0.063 0.000 1.027 166 S CA 1.131 59.289 58.200 -0.069 0.000 0.991 166 S CB -0.166 62.985 63.200 -0.082 0.000 0.823 166 S HN 0.441 nan 8.310 nan 0.000 0.469 167 A N 1.198 123.929 122.820 -0.148 0.000 1.877 167 A HA -0.126 4.194 4.320 0.000 0.000 0.216 167 A C 1.880 179.475 177.584 0.017 0.000 1.186 167 A CA 1.328 53.288 52.037 -0.127 0.000 0.620 167 A CB -0.856 17.990 19.000 -0.256 0.000 0.822 167 A HN 0.626 nan 8.150 nan 0.000 0.443 168 W N -0.103 121.174 121.300 -0.037 0.000 2.355 168 W HA -0.080 4.581 4.660 0.000 0.000 0.309 168 W C 2.231 178.734 176.519 -0.027 0.000 1.206 168 W CA 1.297 58.624 57.345 -0.031 0.000 1.284 168 W CB -1.180 28.263 29.460 -0.028 0.000 1.145 168 W HN 0.591 nan 8.180 nan 0.000 0.502 169 E N 1.316 121.643 120.200 0.211 0.000 2.065 169 E HA -0.265 4.086 4.350 0.000 0.000 0.201 169 E C 2.061 178.703 176.600 0.070 0.000 1.016 169 E CA 2.502 58.968 56.400 0.109 0.000 0.818 169 E CB -0.416 29.322 29.700 0.063 0.000 0.749 169 E HN 0.354 nan 8.360 nan 0.000 0.453 170 R N -0.985 119.547 120.500 0.052 0.000 2.328 170 R HA 0.182 4.522 4.340 0.000 0.000 0.200 170 R C 1.120 177.443 176.300 0.038 0.000 0.983 170 R CA 0.705 56.823 56.100 0.030 0.000 1.062 170 R CB -0.204 30.101 30.300 0.008 0.000 0.956 170 R HN 0.235 nan 8.270 nan 0.000 0.479 171 G N 0.805 109.645 108.800 0.066 0.000 2.132 171 G HA2 -0.355 3.605 3.960 0.000 0.000 0.234 171 G HA3 -0.355 3.605 3.960 0.000 0.000 0.234 171 G C -0.218 174.721 174.900 0.065 0.000 0.989 171 G CA 0.260 45.396 45.100 0.061 0.000 0.676 171 G HN 0.553 nan 8.290 nan 0.000 0.522 172 Q N 0.297 120.144 119.800 0.078 0.000 2.314 172 Q HA 0.430 4.771 4.340 0.000 0.000 0.258 172 Q C 0.589 176.656 176.000 0.111 0.000 0.954 172 Q CA -0.417 55.420 55.803 0.056 0.000 0.890 172 Q CB 0.429 29.174 28.738 0.012 0.000 1.210 172 Q HN 0.344 nan 8.270 nan 0.000 0.410 173 K N 4.305 124.742 120.400 0.062 0.000 2.349 173 K HA 0.262 4.582 4.320 0.000 0.000 0.289 173 K C -1.561 175.079 176.600 0.067 0.000 1.064 173 K CA -0.290 56.040 56.287 0.071 0.000 0.947 173 K CB 0.251 32.763 32.500 0.020 0.000 1.007 173 K HN 0.468 nan 8.250 nan 0.000 0.478 174 L N 3.434 124.771 121.223 0.191 0.000 2.543 174 L HA 0.351 4.691 4.340 0.000 0.000 0.265 174 L C -1.439 175.639 176.870 0.345 0.000 0.945 174 L CA -0.048 54.899 54.840 0.179 0.000 0.869 174 L CB 2.058 44.168 42.059 0.085 0.000 1.294 174 L HN 0.689 nan 8.230 nan 0.000 0.405 175 S N 4.956 120.793 115.700 0.228 0.000 2.536 175 S HA 0.897 5.367 4.470 0.000 0.000 0.298 175 S C -0.889 173.765 174.600 0.089 0.000 1.083 175 S CA -0.840 57.492 58.200 0.221 0.000 0.995 175 S CB 1.586 64.979 63.200 0.321 0.000 1.058 175 S HN 0.645 nan 8.310 nan 0.000 0.488 176 L N 3.167 124.326 121.223 -0.107 0.000 2.346 176 L HA 0.643 4.984 4.340 0.000 0.000 0.274 176 L C -0.310 176.245 176.870 -0.525 0.000 1.007 176 L CA -0.813 53.931 54.840 -0.159 0.000 0.818 176 L CB 1.518 43.589 42.059 0.020 0.000 1.284 176 L HN 0.724 nan 8.230 nan 0.000 0.424 177 H N 1.106 120.112 119.070 -0.107 0.000 2.851 177 H HA 0.551 5.107 4.556 0.001 0.000 0.372 177 H C -0.585 174.477 175.328 -0.444 0.000 1.158 177 H CA -0.792 55.100 56.048 -0.261 0.000 1.159 177 H CB 2.689 32.143 29.762 -0.513 0.000 1.757 177 H HN 0.755 nan 8.280 nan 0.000 0.546 178 G N 1.864 110.537 108.800 -0.211 0.000 2.760 178 G HA2 0.393 4.353 3.960 0.000 0.000 0.285 178 G HA3 0.393 4.353 3.960 0.000 0.000 0.285 178 G C -1.480 173.473 174.900 0.088 0.000 1.496 178 G CA -0.447 44.564 45.100 -0.149 0.000 1.026 178 G HN 0.294 nan 8.290 nan 0.000 0.536 179 W N 1.369 122.662 121.300 -0.012 0.000 2.820 179 W HA 0.785 5.445 4.660 0.000 0.000 0.350 179 W C -0.665 175.865 176.519 0.018 0.000 1.116 179 W CA -1.318 56.036 57.345 0.015 0.000 1.146 179 W CB 1.929 31.405 29.460 0.027 0.000 1.433 179 W HN 0.326 nan 8.180 nan 0.000 0.561 180 V N 1.388 121.486 119.914 0.307 0.000 2.971 180 V HA 0.467 4.587 4.120 0.000 0.000 0.309 180 V C -1.343 174.890 176.094 0.231 0.000 1.130 180 V CA -1.057 61.342 62.300 0.166 0.000 0.964 180 V CB 2.185 34.035 31.823 0.046 0.000 1.029 180 V HN 0.407 nan 8.190 nan 0.000 0.427 181 Y N 0.062 120.463 120.300 0.168 0.000 2.545 181 Y HA 0.768 5.318 4.550 0.000 0.000 0.348 181 Y C -0.763 175.223 175.900 0.142 0.000 1.002 181 Y CA -1.380 56.814 58.100 0.156 0.000 1.039 181 Y CB 1.466 40.027 38.460 0.168 0.000 1.271 181 Y HN 0.591 nan 8.280 nan 0.000 0.467 182 D N 2.172 122.736 120.400 0.273 0.000 2.277 182 D HA 0.119 4.760 4.640 0.000 0.000 0.249 182 D C 1.145 177.629 176.300 0.307 0.000 1.134 182 D CA -0.119 53.986 54.000 0.175 0.000 0.863 182 D CB 2.114 43.008 40.800 0.157 0.000 1.143 182 D HN 0.724 nan 8.370 nan 0.000 0.458 183 V N 2.056 122.098 119.914 0.214 0.000 3.383 183 V HA -0.073 4.047 4.120 0.000 0.000 0.272 183 V C 1.201 177.409 176.094 0.189 0.000 1.181 183 V CA 0.833 63.300 62.300 0.278 0.000 1.171 183 V CB -0.511 31.436 31.823 0.205 0.000 0.800 183 V HN 0.409 nan 8.190 nan 0.000 0.515 184 N N 1.772 120.568 118.700 0.160 0.000 2.405 184 N HA 0.004 4.745 4.740 0.000 0.000 0.175 184 N C 1.072 176.661 175.510 0.131 0.000 1.051 184 N CA 1.425 54.547 53.050 0.120 0.000 0.899 184 N CB 0.346 38.890 38.487 0.095 0.000 1.000 184 N HN 0.939 nan 8.380 nan 0.000 0.451 185 D N -2.640 117.870 120.400 0.184 0.000 2.486 185 D HA 0.168 4.808 4.640 0.000 0.000 0.243 185 D C 1.139 177.499 176.300 0.101 0.000 1.146 185 D CA 0.541 54.667 54.000 0.211 0.000 0.821 185 D CB -0.180 40.858 40.800 0.397 0.000 1.201 185 D HN 0.024 nan 8.370 nan 0.000 0.525 186 G N -0.094 108.784 108.800 0.130 0.000 2.189 186 G HA2 -0.297 3.663 3.960 0.000 0.000 0.267 186 G HA3 -0.297 3.663 3.960 0.000 0.000 0.267 186 G C -0.144 174.695 174.900 -0.102 0.000 0.975 186 G CA 0.218 45.282 45.100 -0.060 0.000 0.644 186 G HN 0.319 nan 8.290 nan 0.000 0.537 187 F N 0.647 120.630 119.950 0.056 0.000 2.467 187 F HA 0.509 5.036 4.527 0.000 0.000 0.362 187 F C 1.289 177.132 175.800 0.071 0.000 1.090 187 F CA -0.480 57.535 58.000 0.024 0.000 1.202 187 F CB 0.729 39.736 39.000 0.011 0.000 1.113 187 F HN -0.040 nan 8.300 nan 0.000 0.541 188 L N 4.680 125.995 121.223 0.155 0.000 2.360 188 L HA 0.349 4.690 4.340 0.000 0.000 0.276 188 L C -0.493 176.387 176.870 0.016 0.000 1.121 188 L CA -0.500 54.404 54.840 0.107 0.000 0.845 188 L CB 0.638 42.655 42.059 -0.069 0.000 1.143 188 L HN 0.287 nan 8.230 nan 0.000 0.452 189 V N 2.279 122.236 119.914 0.072 0.000 2.409 189 V HA 0.195 4.315 4.120 0.000 0.000 0.291 189 V C -0.161 175.964 176.094 0.051 0.000 1.020 189 V CA -0.811 61.504 62.300 0.026 0.000 0.848 189 V CB 1.792 33.653 31.823 0.063 0.000 0.990 189 V HN 0.612 nan 8.190 nan 0.000 0.430 190 D N 3.649 124.044 120.400 -0.008 0.000 2.390 190 D HA 0.102 4.742 4.640 0.000 0.000 0.249 190 D C 0.762 177.159 176.300 0.161 0.000 1.144 190 D CA 0.058 54.152 54.000 0.157 0.000 0.880 190 D CB 1.518 42.380 40.800 0.103 0.000 1.182 190 D HN 0.439 nan 8.370 nan 0.000 0.451 191 Q N 2.393 122.319 119.800 0.210 0.000 2.360 191 Q HA 0.182 4.522 4.340 0.000 0.000 0.202 191 Q C 1.343 177.389 176.000 0.078 0.000 0.915 191 Q CA 0.666 56.535 55.803 0.109 0.000 0.943 191 Q CB 0.911 29.703 28.738 0.090 0.000 1.064 191 Q HN 0.837 nan 8.270 nan 0.000 0.511 192 G N -0.233 108.635 108.800 0.112 0.000 2.284 192 G HA2 -0.240 3.721 3.960 0.000 0.000 0.216 192 G HA3 -0.240 3.721 3.960 0.000 0.000 0.216 192 G C 0.139 175.090 174.900 0.085 0.000 1.009 192 G CA 0.025 45.170 45.100 0.076 0.000 0.625 192 G HN 0.192 nan 8.290 nan 0.000 0.501 193 V N 2.987 122.963 119.914 0.103 0.000 2.389 193 V HA 0.706 4.827 4.120 0.000 0.000 0.264 193 V C 0.373 176.532 176.094 0.109 0.000 1.049 193 V CA 0.281 62.651 62.300 0.117 0.000 0.932 193 V CB 1.373 33.291 31.823 0.158 0.000 1.011 193 V HN 0.447 nan 8.190 nan 0.000 0.475 194 M N 5.353 125.004 119.600 0.086 0.000 2.149 194 M HA 0.688 5.168 4.480 0.000 0.000 0.273 194 M C -0.914 175.391 176.300 0.008 0.000 0.972 194 M CA -0.307 55.012 55.300 0.032 0.000 0.984 194 M CB 1.717 34.382 32.600 0.109 0.000 1.699 194 M HN 0.677 nan 8.290 nan 0.000 0.462 195 A N 2.984 125.797 122.820 -0.011 0.000 2.365 195 A HA 0.823 5.143 4.320 0.000 0.000 0.318 195 A C 0.375 177.962 177.584 0.005 0.000 1.091 195 A CA -0.245 51.795 52.037 0.005 0.000 0.763 195 A CB 1.039 20.119 19.000 0.132 0.000 1.248 195 A HN 0.856 nan 8.150 nan 0.000 0.442 196 T N -2.336 112.090 114.554 -0.213 0.000 3.087 196 T HA 0.491 4.841 4.350 0.000 0.000 0.283 196 T C 0.254 174.360 174.700 -0.990 0.000 0.956 196 T CA 0.616 62.566 62.100 -0.251 0.000 0.894 196 T CB -0.823 67.970 68.868 -0.125 0.000 1.160 196 T HN 1.893 nan 8.240 nan 0.000 0.532 197 S N -0.821 113.993 115.700 -1.477 0.000 2.643 197 S HA 0.570 5.040 4.470 0.000 0.000 0.266 197 S C 0.168 174.007 174.600 -1.268 0.000 1.130 197 S CA -0.970 56.184 58.200 -1.744 0.000 0.817 197 S CB 1.687 64.446 63.200 -0.736 0.000 1.107 197 S HN -0.082 nan 8.310 nan 0.000 0.471 198 R N 1.003 121.128 120.500 -0.626 0.000 2.081 198 R HA -0.002 4.338 4.340 0.000 0.000 0.235 198 R C 2.052 178.306 176.300 -0.076 0.000 1.131 198 R CA 2.210 58.248 56.100 -0.103 0.000 0.960 198 R CB -1.084 29.256 30.300 0.068 0.000 0.856 198 R HN 0.943 nan 8.270 nan 0.000 0.436 199 E N -0.526 119.600 120.200 -0.123 0.000 2.072 199 E HA -0.130 4.220 4.350 0.000 0.000 0.191 199 E C 1.433 177.998 176.600 -0.059 0.000 0.985 199 E CA 1.877 58.239 56.400 -0.063 0.000 0.801 199 E CB 0.017 29.676 29.700 -0.068 0.000 0.750 199 E HN 0.449 nan 8.360 nan 0.000 0.452 200 T N -0.340 114.137 114.554 -0.129 0.000 2.915 200 T HA -0.140 4.210 4.350 0.000 0.000 0.269 200 T C 1.877 176.568 174.700 -0.016 0.000 1.071 200 T CA 0.872 62.922 62.100 -0.083 0.000 1.132 200 T CB -0.255 68.536 68.868 -0.129 0.000 0.878 200 T HN 0.132 nan 8.240 nan 0.000 0.479 201 L N 1.298 122.515 121.223 -0.010 0.000 1.994 201 L HA -0.012 4.328 4.340 0.000 0.000 0.208 201 L C 2.607 179.600 176.870 0.205 0.000 1.071 201 L CA 1.877 56.806 54.840 0.148 0.000 0.745 201 L CB -0.750 41.457 42.059 0.246 0.000 0.892 201 L HN 0.047 nan 8.230 nan 0.000 0.431 202 E N -0.044 120.262 120.200 0.177 0.000 2.038 202 E HA -0.199 4.151 4.350 0.000 0.000 0.195 202 E C 2.289 178.966 176.600 0.129 0.000 1.000 202 E CA 1.524 58.034 56.400 0.183 0.000 0.803 202 E CB -0.372 29.412 29.700 0.139 0.000 0.750 202 E HN 0.425 nan 8.360 nan 0.000 0.448 203 I N 1.398 122.012 120.570 0.074 0.000 2.179 203 I HA -0.239 3.932 4.170 0.000 0.000 0.242 203 I C 2.532 178.672 176.117 0.037 0.000 1.088 203 I CA 1.584 62.909 61.300 0.042 0.000 1.357 203 I CB -1.664 36.346 38.000 0.017 0.000 1.051 203 I HN 0.059 nan 8.210 nan 0.000 0.409 204 S N 0.257 115.989 115.700 0.053 0.000 2.402 204 S HA -0.239 4.231 4.470 0.000 0.000 0.229 204 S C 2.163 176.791 174.600 0.046 0.000 1.021 204 S CA 0.779 59.007 58.200 0.047 0.000 0.974 204 S CB -1.160 62.077 63.200 0.062 0.000 0.800 204 S HN 0.475 nan 8.310 nan 0.000 0.484 205 Y N 2.792 123.066 120.300 -0.042 0.000 2.114 205 Y HA -0.049 4.501 4.550 0.000 0.000 0.284 205 Y C 2.543 178.371 175.900 -0.119 0.000 1.143 205 Y CA 1.653 59.680 58.100 -0.121 0.000 1.135 205 Y CB -0.504 37.761 38.460 -0.324 0.000 0.980 205 Y HN 0.102 nan 8.280 nan 0.000 0.499 206 R N 0.095 120.495 120.500 -0.166 0.000 2.094 206 R HA -0.215 4.125 4.340 0.000 0.000 0.239 206 R C 1.989 178.172 176.300 -0.195 0.000 1.137 206 R CA 1.782 57.757 56.100 -0.208 0.000 0.943 206 R CB -0.489 29.785 30.300 -0.044 0.000 0.850 206 R HN 0.394 nan 8.270 nan 0.000 0.433 207 N N 0.485 119.120 118.700 -0.109 0.000 2.104 207 N HA -0.178 4.562 4.740 0.000 0.000 0.190 207 N C 1.626 177.074 175.510 -0.105 0.000 1.024 207 N CA 1.661 54.664 53.050 -0.080 0.000 0.853 207 N CB -0.510 37.955 38.487 -0.036 0.000 1.008 207 N HN 0.265 nan 8.380 nan 0.000 0.424 208 A N 1.406 124.147 122.820 -0.132 0.000 1.858 208 A HA -0.109 4.211 4.320 0.000 0.000 0.216 208 A C 2.107 179.581 177.584 -0.182 0.000 1.190 208 A CA 1.082 53.042 52.037 -0.128 0.000 0.617 208 A CB -0.539 18.397 19.000 -0.106 0.000 0.827 208 A HN 0.129 nan 8.150 nan 0.000 0.443 209 I N 0.111 120.492 120.570 -0.316 0.000 2.226 209 I HA -0.251 3.920 4.170 0.000 0.000 0.245 209 I C 2.948 178.978 176.117 -0.145 0.000 1.100 209 I CA 1.422 62.558 61.300 -0.274 0.000 1.374 209 I CB -1.722 36.049 38.000 -0.381 0.000 1.057 209 I HN 0.372 nan 8.210 nan 0.000 0.413 210 A N 0.777 123.519 122.820 -0.131 0.000 1.883 210 A HA -0.267 4.053 4.320 0.000 0.000 0.217 210 A C 2.474 180.026 177.584 -0.055 0.000 1.186 210 A CA 2.141 54.134 52.037 -0.073 0.000 0.624 210 A CB -0.594 18.367 19.000 -0.064 0.000 0.822 210 A HN 0.307 nan 8.150 nan 0.000 0.444 211 R N -0.302 120.162 120.500 -0.061 0.000 2.073 211 R HA -0.030 4.310 4.340 0.000 0.000 0.234 211 R C 1.817 178.092 176.300 -0.042 0.000 1.134 211 R CA 1.412 57.486 56.100 -0.043 0.000 0.952 211 R CB -0.658 29.619 30.300 -0.038 0.000 0.850 211 R HN 0.388 nan 8.270 nan 0.000 0.433 212 L N 0.612 121.800 121.223 -0.060 0.000 2.265 212 L HA -0.037 4.304 4.340 0.000 0.000 0.215 212 L C 1.631 178.477 176.870 -0.040 0.000 1.117 212 L CA 1.542 56.347 54.840 -0.058 0.000 0.782 212 L CB -0.945 41.058 42.059 -0.093 0.000 0.914 212 L HN 0.218 nan 8.230 nan 0.000 0.441 213 S N -0.626 115.057 115.700 -0.028 0.000 2.603 213 S HA 0.149 4.619 4.470 0.000 0.000 0.220 213 S C 1.012 175.618 174.600 0.010 0.000 0.967 213 S CA -0.039 58.164 58.200 0.005 0.000 0.920 213 S CB -0.037 63.175 63.200 0.019 0.000 0.773 213 S HN 0.235 nan 8.310 nan 0.000 0.529 214 I N 3.058 123.627 120.570 -0.003 0.000 2.294 214 I HA 0.173 4.343 4.170 0.000 0.000 0.295 214 I C -0.361 175.756 176.117 -0.000 0.000 1.098 214 I CA -0.166 61.134 61.300 0.001 0.000 1.277 214 I CB 0.349 38.345 38.000 -0.006 0.000 1.434 214 I HN 0.025 nan 8.210 nan 0.000 0.498 215 L N 5.270 126.498 121.223 0.007 0.000 2.399 215 L HA 0.307 4.647 4.340 0.000 0.000 0.266 215 L C 0.278 177.149 176.870 0.002 0.000 1.114 215 L CA -0.786 54.057 54.840 0.005 0.000 0.804 215 L CB 0.459 42.526 42.059 0.012 0.000 1.146 215 L HN 0.449 nan 8.230 nan 0.000 0.451 216 D N 1.629 122.028 120.400 -0.002 0.000 2.424 216 D HA -0.006 4.634 4.640 0.000 0.000 0.244 216 D C 0.961 177.261 176.300 0.000 0.000 1.134 216 D CA 0.069 54.067 54.000 -0.003 0.000 0.881 216 D CB 1.248 42.045 40.800 -0.006 0.000 1.191 216 D HN 0.554 nan 8.370 nan 0.000 0.445 217 E N 1.372 121.572 120.200 0.000 0.000 2.171 217 E HA -0.214 4.136 4.350 0.000 0.000 0.197 217 E C 1.527 178.129 176.600 0.002 0.000 0.997 217 E CA 0.797 57.198 56.400 0.002 0.000 0.810 217 E CB 0.141 29.842 29.700 0.001 0.000 0.738 217 E HN 0.531 nan 8.360 nan 0.000 0.467 218 E N 0.840 121.040 120.200 -0.000 0.000 2.418 218 E HA -0.138 4.212 4.350 0.000 0.000 0.197 218 E C 0.474 177.075 176.600 0.001 0.000 1.026 218 E CA 0.804 57.204 56.400 -0.000 0.000 0.862 218 E CB -0.268 29.431 29.700 -0.002 0.000 0.799 218 E HN 0.329 nan 8.360 nan 0.000 0.518 219 N N 0.283 118.984 118.700 0.001 0.000 2.187 219 N HA 0.259 5.000 4.740 0.000 0.000 0.212 219 N C -0.197 175.316 175.510 0.005 0.000 1.152 219 N CA -0.232 52.820 53.050 0.002 0.000 0.872 219 N CB 0.773 39.260 38.487 0.000 0.000 1.025 219 N HN 0.070 nan 8.380 nan 0.000 0.514 220 I N 1.646 122.219 120.570 0.006 0.000 2.428 220 I HA 0.188 4.358 4.170 0.000 0.000 0.289 220 I C 0.055 176.176 176.117 0.006 0.000 1.019 220 I CA -0.353 60.951 61.300 0.007 0.000 1.351 220 I CB 0.917 38.922 38.000 0.009 0.000 1.412 220 I HN -0.099 nan 8.210 nan 0.000 0.513 221 L N 0.000 121.225 121.223 0.004 0.000 2.949 221 L HA 0.000 4.340 4.340 0.000 0.000 0.249 221 L CA 0.000 54.840 54.840 0.001 0.000 0.813 221 L CB 0.000 42.060 42.059 0.002 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502