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 3e3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXQTPHYLWI ACSDSRVPAE 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 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 D N 0.878 121.297 120.400 0.031 0.000 2.218 2 D HA -0.135 4.506 4.640 0.001 0.000 0.204 2 D C 0.927 177.247 176.300 0.033 0.000 0.976 2 D CA 1.726 55.745 54.000 0.032 0.000 0.853 2 D CB -0.264 40.549 40.800 0.021 0.000 0.939 2 D HN 0.582 nan 8.370 nan 0.000 0.481 3 K N -0.237 120.177 120.400 0.023 0.000 2.097 3 K HA -0.026 4.295 4.320 0.001 0.000 0.205 3 K C 2.150 178.760 176.600 0.016 0.000 1.050 3 K CA 0.657 56.952 56.287 0.012 0.000 0.938 3 K CB 0.137 32.637 32.500 0.000 0.000 0.718 3 K HN 0.191 nan 8.250 nan 0.000 0.442 4 I N 1.353 121.948 120.570 0.041 0.000 2.353 4 I HA -0.179 3.992 4.170 0.001 0.000 0.248 4 I C 2.020 178.245 176.117 0.180 0.000 1.119 4 I CA 1.286 62.630 61.300 0.072 0.000 1.417 4 I CB -0.715 37.357 38.000 0.119 0.000 1.078 4 I HN 0.119 nan 8.210 nan 0.000 0.421 5 K N 0.471 120.973 120.400 0.169 0.000 2.026 5 K HA -0.258 4.062 4.320 0.001 0.000 0.208 5 K C 2.148 178.840 176.600 0.154 0.000 1.048 5 K CA 1.534 57.931 56.287 0.183 0.000 0.929 5 K CB -0.105 32.451 32.500 0.094 0.000 0.713 5 K HN 0.102 nan 8.250 nan 0.000 0.439 6 Q N 1.267 121.119 119.800 0.088 0.000 2.135 6 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 6 Q C 1.857 177.889 176.000 0.052 0.000 0.981 6 Q CA 1.340 57.181 55.803 0.062 0.000 0.856 6 Q CB -0.224 28.533 28.738 0.032 0.000 0.902 6 Q HN 0.359 nan 8.270 nan 0.000 0.425 7 L N -0.949 120.280 121.223 0.009 0.000 2.046 7 L HA -0.131 4.210 4.340 0.001 0.000 0.208 7 L C 1.740 178.560 176.870 -0.083 0.000 1.077 7 L CA 1.176 55.966 54.840 -0.084 0.000 0.747 7 L CB -0.239 41.706 42.059 -0.190 0.000 0.896 7 L HN 0.243 nan 8.230 nan 0.000 0.432 8 F N 0.034 120.004 119.950 0.034 0.000 2.171 8 F HA -0.177 4.350 4.527 0.000 0.000 0.300 8 F C 2.554 178.411 175.800 0.094 0.000 1.090 8 F CA 1.205 59.238 58.000 0.056 0.000 1.293 8 F CB -0.918 38.100 39.000 0.029 0.000 1.013 8 F HN 0.169 nan 8.300 nan 0.000 0.486 9 A N 0.324 123.291 122.820 0.246 0.000 1.877 9 A HA -0.204 4.116 4.320 0.001 0.000 0.216 9 A C 2.125 179.833 177.584 0.207 0.000 1.186 9 A CA 1.954 54.112 52.037 0.201 0.000 0.620 9 A CB -0.842 18.238 19.000 0.133 0.000 0.822 9 A HN 0.335 nan 8.150 nan 0.000 0.443 10 N N 0.536 119.320 118.700 0.140 0.000 2.104 10 N HA -0.180 4.560 4.740 0.001 0.000 0.190 10 N C 1.667 177.282 175.510 0.176 0.000 1.024 10 N CA 1.441 54.563 53.050 0.120 0.000 0.853 10 N CB -0.735 37.776 38.487 0.039 0.000 1.008 10 N HN 0.738 nan 8.380 nan 0.000 0.424 11 N N -0.233 118.567 118.700 0.166 0.000 2.120 11 N HA -0.210 4.530 4.740 0.001 0.000 0.188 11 N C 1.767 177.499 175.510 0.371 0.000 1.024 11 N CA 0.849 54.041 53.050 0.237 0.000 0.852 11 N CB -0.193 38.382 38.487 0.147 0.000 1.003 11 N HN 0.249 nan 8.380 nan 0.000 0.424 12 Y N 1.683 122.108 120.300 0.208 0.000 2.133 12 Y HA -0.144 4.406 4.550 0.000 0.000 0.287 12 Y C 3.058 179.037 175.900 0.131 0.000 1.134 12 Y CA 2.086 60.285 58.100 0.164 0.000 1.133 12 Y CB -0.913 37.625 38.460 0.130 0.000 0.987 12 Y HN 0.097 nan 8.280 nan 0.000 0.502 13 S N -0.317 115.483 115.700 0.166 0.000 2.359 13 S HA -0.294 4.177 4.470 0.001 0.000 0.224 13 S C 1.954 176.572 174.600 0.030 0.000 1.035 13 S CA 1.726 59.958 58.200 0.054 0.000 1.018 13 S CB -1.076 62.205 63.200 0.134 0.000 0.876 13 S HN 0.717 nan 8.310 nan 0.000 0.448 14 W N 2.171 123.447 121.300 -0.041 0.000 2.333 14 W HA -0.076 4.584 4.660 -0.000 0.000 0.316 14 W C 2.482 178.956 176.519 -0.074 0.000 1.215 14 W CA 2.041 59.358 57.345 -0.046 0.000 1.278 14 W CB -1.014 28.430 29.460 -0.026 0.000 1.154 14 W HN 0.343 nan 8.180 nan 0.000 0.486 15 A N -0.162 122.521 122.820 -0.228 0.000 1.933 15 A HA -0.237 4.083 4.320 0.001 0.000 0.218 15 A C 1.877 179.162 177.584 -0.497 0.000 1.175 15 A CA 2.050 53.733 52.037 -0.589 0.000 0.628 15 A CB -0.919 18.004 19.000 -0.128 0.000 0.814 15 A HN 0.466 nan 8.150 nan 0.000 0.444 16 Q N -0.424 119.120 119.800 -0.427 0.000 2.016 16 Q HA -0.098 4.242 4.340 0.001 0.000 0.200 16 Q C 2.248 178.069 176.000 -0.299 0.000 0.978 16 Q CA 1.858 57.425 55.803 -0.393 0.000 0.833 16 Q CB -0.370 28.066 28.738 -0.503 0.000 0.895 16 Q HN 0.639 nan 8.270 nan 0.000 0.427 17 R N -0.780 119.560 120.500 -0.267 0.000 2.103 17 R HA -0.142 4.198 4.340 0.001 0.000 0.242 17 R C 0.395 176.545 176.300 -0.250 0.000 1.142 17 R CA 0.886 56.862 56.100 -0.205 0.000 0.960 17 R CB -0.058 30.156 30.300 -0.143 0.000 0.858 17 R HN 0.235 nan 8.270 nan 0.000 0.439 34 T N 3.450 117.935 114.554 -0.114 0.000 2.856 34 T HA 0.551 4.902 4.350 0.001 0.000 0.292 34 T C -2.449 172.015 174.700 -0.394 0.000 0.980 34 T CA -1.079 60.867 62.100 -0.256 0.000 1.091 34 T CB 0.777 69.448 68.868 -0.329 0.000 0.936 34 T HN 0.475 nan 8.240 nan 0.000 0.503 35 P HA 0.303 nan 4.420 nan 0.000 0.284 35 P C -0.105 176.944 177.300 -0.418 0.000 1.253 35 P CA -0.435 62.521 63.100 -0.241 0.000 0.800 35 P CB 0.865 32.504 31.700 -0.101 0.000 0.961 36 H N 0.967 119.976 119.070 -0.103 0.000 2.986 36 H HA 0.219 4.775 4.556 0.000 0.000 0.267 36 H C -0.287 174.746 175.328 -0.492 0.000 1.072 36 H CA 0.416 56.245 56.048 -0.365 0.000 1.202 36 H CB 0.362 29.785 29.762 -0.564 0.000 1.535 36 H HN 0.433 nan 8.280 nan 0.000 0.522 37 Y N 0.373 120.838 120.300 0.276 0.000 2.457 37 Y HA 0.318 4.869 4.550 0.001 0.000 0.343 37 Y C -0.610 175.477 175.900 0.313 0.000 0.994 37 Y CA -1.154 57.129 58.100 0.305 0.000 1.031 37 Y CB 2.037 40.695 38.460 0.330 0.000 1.246 37 Y HN -0.167 nan 8.280 nan 0.000 0.449 38 L N 4.148 125.635 121.223 0.440 0.000 2.264 38 L HA 0.434 4.774 4.340 0.001 0.000 0.289 38 L C -1.316 175.781 176.870 0.379 0.000 1.044 38 L CA -0.770 54.319 54.840 0.415 0.000 0.807 38 L CB 0.527 42.781 42.059 0.326 0.000 1.192 38 L HN 0.776 nan 8.230 nan 0.000 0.425 39 W N 8.337 129.731 121.300 0.158 0.000 2.361 39 W HA 0.450 5.110 4.660 0.001 0.000 0.314 39 W C -1.405 175.164 176.519 0.084 0.000 1.041 39 W CA -0.897 56.502 57.345 0.090 0.000 1.241 39 W CB 1.413 30.915 29.460 0.070 0.000 1.279 39 W HN 0.420 nan 8.180 nan 0.000 0.436 40 I N 6.450 127.012 120.570 -0.013 0.000 2.307 40 I HA 0.395 4.565 4.170 0.001 0.000 0.289 40 I C 0.400 176.521 176.117 0.008 0.000 1.021 40 I CA -0.162 61.185 61.300 0.078 0.000 1.224 40 I CB 0.690 38.736 38.000 0.076 0.000 1.376 40 I HN 0.367 nan 8.210 nan 0.000 0.470 41 A N 5.401 128.323 122.820 0.169 0.000 2.389 41 A HA 0.687 5.007 4.320 0.001 0.000 0.293 41 A C -0.983 176.700 177.584 0.165 0.000 1.186 41 A CA -0.536 51.635 52.037 0.223 0.000 0.828 41 A CB 1.602 20.863 19.000 0.435 0.000 1.369 41 A HN 0.721 nan 8.150 nan 0.000 0.446 42 C N -0.294 119.127 119.300 0.201 0.000 2.365 42 C HA 0.554 5.014 4.460 0.001 0.000 0.351 42 C C 1.852 176.900 174.990 0.096 0.000 1.240 42 C CA 0.187 59.311 59.018 0.178 0.000 2.062 42 C CB 0.588 28.522 27.740 0.323 0.000 2.387 42 C HN 0.824 nan 8.230 nan 0.000 0.537 43 S N 2.164 117.896 115.700 0.055 0.000 2.419 43 S HA -0.160 4.310 4.470 0.001 0.000 0.233 43 S C 1.060 175.668 174.600 0.013 0.000 1.016 43 S CA 2.029 60.229 58.200 0.001 0.000 0.974 43 S CB -0.283 62.894 63.200 -0.038 0.000 0.786 43 S HN 0.984 nan 8.310 nan 0.000 0.492 44 D N 0.941 121.382 120.400 0.068 0.000 2.342 44 D HA 0.070 4.710 4.640 0.001 0.000 0.221 44 D C 0.284 176.566 176.300 -0.031 0.000 1.101 44 D CA -0.187 53.847 54.000 0.057 0.000 0.837 44 D CB -0.299 40.569 40.800 0.113 0.000 0.938 44 D HN 0.230 nan 8.370 nan 0.000 0.508 45 S N -0.255 115.324 115.700 -0.202 0.000 2.548 45 S HA 0.246 4.717 4.470 0.001 0.000 0.277 45 S C 1.068 175.586 174.600 -0.136 0.000 1.315 45 S CA -0.853 57.047 58.200 -0.500 0.000 1.050 45 S CB 1.874 64.768 63.200 -0.510 0.000 0.918 45 S HN 0.141 nan 8.310 nan 0.000 0.497 46 R N 1.393 121.855 120.500 -0.062 0.000 2.127 46 R HA 0.101 4.441 4.340 0.001 0.000 0.217 46 R C -0.111 176.181 176.300 -0.015 0.000 1.074 46 R CA 0.513 56.604 56.100 -0.015 0.000 0.991 46 R CB -0.272 30.035 30.300 0.011 0.000 0.895 46 R HN 0.525 nan 8.270 nan 0.000 0.450 47 V N 3.950 123.876 119.914 0.019 0.000 2.383 47 V HA 0.211 4.331 4.120 0.001 0.000 0.275 47 V C -2.138 173.875 176.094 -0.136 0.000 1.036 47 V CA -2.102 60.148 62.300 -0.083 0.000 0.889 47 V CB 1.212 32.934 31.823 -0.167 0.000 0.985 47 V HN 0.018 nan 8.190 nan 0.000 0.459 48 P HA 0.147 nan 4.420 nan 0.000 0.269 48 P C 0.816 177.920 177.300 -0.327 0.000 1.209 48 P CA 0.027 63.008 63.100 -0.198 0.000 0.776 48 P CB 0.777 32.369 31.700 -0.180 0.000 0.876 49 A N 2.603 125.130 122.820 -0.489 0.000 1.903 49 A HA -0.293 4.027 4.320 0.001 0.000 0.219 49 A C 2.132 179.303 177.584 -0.689 0.000 1.191 49 A CA 2.222 53.663 52.037 -0.993 0.000 0.638 49 A CB -1.362 16.685 19.000 -1.589 0.000 0.823 49 A HN 0.730 nan 8.150 nan 0.000 0.451 50 E N -0.360 119.581 120.200 -0.432 0.000 2.085 50 E HA -0.286 4.064 4.350 0.001 0.000 0.194 50 E C 2.039 178.509 176.600 -0.216 0.000 0.994 50 E CA 1.737 57.975 56.400 -0.270 0.000 0.801 50 E CB -0.151 29.449 29.700 -0.168 0.000 0.743 50 E HN 0.636 nan 8.360 nan 0.000 0.453 51 K N 0.173 120.445 120.400 -0.213 0.000 2.062 51 K HA -0.052 4.268 4.320 0.001 0.000 0.205 51 K C 2.260 178.751 176.600 -0.181 0.000 1.051 51 K CA 0.888 57.077 56.287 -0.163 0.000 0.941 51 K CB -0.044 32.368 32.500 -0.145 0.000 0.719 51 K HN 0.151 nan 8.250 nan 0.000 0.440 52 L N 0.374 121.443 121.223 -0.257 0.000 2.046 52 L HA -0.165 4.175 4.340 0.001 0.000 0.208 52 L C 2.369 179.137 176.870 -0.170 0.000 1.077 52 L CA 1.875 56.570 54.840 -0.242 0.000 0.747 52 L CB -0.551 41.319 42.059 -0.316 0.000 0.896 52 L HN 0.445 nan 8.230 nan 0.000 0.432 53 T N -5.239 109.177 114.554 -0.231 0.000 3.044 53 T HA 0.018 4.369 4.350 0.001 0.000 0.250 53 T C 0.925 175.549 174.700 -0.127 0.000 1.081 53 T CA 0.207 62.203 62.100 -0.174 0.000 1.040 53 T CB -0.397 68.305 68.868 -0.277 0.000 0.962 53 T HN 0.408 nan 8.240 nan 0.000 0.506 54 N N 0.469 119.096 118.700 -0.122 0.000 2.727 54 N HA -0.128 4.612 4.740 0.001 0.000 0.249 54 N C -0.795 174.681 175.510 -0.055 0.000 1.048 54 N CA -0.156 52.849 53.050 -0.076 0.000 0.714 54 N CB -1.244 37.214 38.487 -0.048 0.000 0.959 54 N HN 0.544 nan 8.380 nan 0.000 0.544 55 L N 0.871 122.049 121.223 -0.076 0.000 2.399 55 L HA 0.290 4.631 4.340 0.001 0.000 0.266 55 L C 0.501 177.378 176.870 0.012 0.000 1.114 55 L CA -0.682 54.145 54.840 -0.022 0.000 0.804 55 L CB 0.892 42.928 42.059 -0.038 0.000 1.146 55 L HN 0.196 nan 8.230 nan 0.000 0.451 56 E N 3.272 123.507 120.200 0.059 0.000 2.384 56 E HA 0.116 4.467 4.350 0.001 0.000 0.266 56 E C -2.256 174.384 176.600 0.066 0.000 1.012 56 E CA -1.421 55.016 56.400 0.061 0.000 0.901 56 E CB -0.163 29.585 29.700 0.079 0.000 0.967 56 E HN 0.207 nan 8.360 nan 0.000 0.435 57 P HA 0.025 nan 4.420 nan 0.000 0.267 57 P C 0.664 178.004 177.300 0.067 0.000 1.205 57 P CA 0.604 63.736 63.100 0.055 0.000 0.765 57 P CB 0.923 32.657 31.700 0.055 0.000 0.828 58 G N 3.097 111.943 108.800 0.077 0.000 2.259 58 G HA2 -0.215 3.746 3.960 0.001 0.000 0.217 58 G HA3 -0.215 3.746 3.960 0.001 0.000 0.217 58 G C 1.032 175.985 174.900 0.088 0.000 1.001 58 G CA -0.201 44.945 45.100 0.076 0.000 0.627 58 G HN 0.460 nan 8.290 nan 0.000 0.501 59 E N 0.149 120.428 120.200 0.132 0.000 2.106 59 E HA 0.070 4.420 4.350 0.001 0.000 0.192 59 E C 1.347 178.127 176.600 0.301 0.000 0.984 59 E CA 0.631 57.166 56.400 0.224 0.000 0.806 59 E CB 0.007 29.905 29.700 0.330 0.000 0.750 59 E HN 0.588 nan 8.360 nan 0.000 0.458 60 L N 1.010 122.380 121.223 0.246 0.000 2.289 60 L HA 0.271 4.611 4.340 0.001 0.000 0.285 60 L C -0.359 176.696 176.870 0.308 0.000 1.049 60 L CA -0.678 54.325 54.840 0.272 0.000 0.804 60 L CB 0.750 42.863 42.059 0.091 0.000 1.195 60 L HN -0.110 nan 8.230 nan 0.000 0.428 61 F N 4.177 124.233 119.950 0.177 0.000 2.444 61 F HA 0.624 5.151 4.527 0.001 0.000 0.342 61 F C -0.664 175.264 175.800 0.214 0.000 1.121 61 F CA -0.687 57.409 58.000 0.159 0.000 0.997 61 F CB 1.429 40.508 39.000 0.132 0.000 1.130 61 F HN 0.001 nan 8.300 nan 0.000 0.454 62 V N 5.697 125.499 119.914 -0.188 0.000 2.531 62 V HA 0.295 4.415 4.120 0.001 0.000 0.301 62 V C -1.221 174.822 176.094 -0.085 0.000 1.034 62 V CA -0.786 61.508 62.300 -0.011 0.000 0.865 62 V CB 1.570 33.405 31.823 0.019 0.000 0.995 62 V HN 0.778 nan 8.190 nan 0.000 0.424 63 H N 4.568 123.611 119.070 -0.045 0.000 2.466 63 H HA 0.725 5.282 4.556 0.001 0.000 0.338 63 H C -0.442 174.916 175.328 0.051 0.000 1.091 63 H CA -0.583 55.445 56.048 -0.033 0.000 1.207 63 H CB 1.215 30.970 29.762 -0.012 0.000 1.466 63 H HN 0.583 nan 8.280 nan 0.000 0.493 64 R N 3.847 124.044 120.500 -0.505 0.000 2.513 64 R HA 0.312 4.652 4.340 0.001 0.000 0.301 64 R C -0.934 175.090 176.300 -0.459 0.000 0.968 64 R CA -0.964 54.948 56.100 -0.314 0.000 0.872 64 R CB 1.142 31.364 30.300 -0.129 0.000 1.177 64 R HN 0.868 nan 8.270 nan 0.000 0.444 65 N N -0.684 117.882 118.700 -0.223 0.000 2.697 65 N HA 0.282 5.022 4.740 0.001 0.000 0.272 65 N C -1.052 174.500 175.510 0.070 0.000 1.381 65 N CA -0.891 52.105 53.050 -0.090 0.000 0.797 65 N CB 0.976 39.540 38.487 0.128 0.000 1.523 65 N HN 0.078 nan 8.380 nan 0.000 0.518 66 V N 0.415 120.371 119.914 0.070 0.000 2.479 66 V HA 0.418 4.538 4.120 0.001 0.000 0.281 66 V C 1.095 177.414 176.094 0.376 0.000 1.031 66 V CA 0.573 62.979 62.300 0.178 0.000 1.038 66 V CB -0.402 31.467 31.823 0.076 0.000 0.981 66 V HN 1.179 nan 8.190 nan 0.000 0.478 67 A N 5.239 128.203 122.820 0.240 0.000 2.887 67 A HA -0.209 4.112 4.320 0.001 0.000 0.257 67 A C 0.927 178.611 177.584 0.165 0.000 1.372 67 A CA 0.729 52.874 52.037 0.179 0.000 0.879 67 A CB -2.208 16.891 19.000 0.164 0.000 1.082 67 A HN 2.044 nan 8.150 nan 0.000 0.703 68 N N -1.621 117.196 118.700 0.196 0.000 2.669 68 N HA -0.239 4.502 4.740 0.001 0.000 0.266 68 N C -0.288 175.300 175.510 0.131 0.000 1.024 68 N CA 1.613 54.762 53.050 0.165 0.000 0.766 68 N CB -1.514 37.050 38.487 0.129 0.000 0.898 68 N HN 0.915 nan 8.380 nan 0.000 0.548 69 Q N -0.061 119.841 119.800 0.170 0.000 2.222 69 Q HA 0.547 4.887 4.340 0.001 0.000 0.252 69 Q C -0.071 175.938 176.000 0.016 0.000 0.926 69 Q CA -0.823 54.995 55.803 0.024 0.000 0.899 69 Q CB 2.140 30.782 28.738 -0.162 0.000 1.250 69 Q HN 0.241 nan 8.270 nan 0.000 0.441 70 V N 3.866 123.729 119.914 -0.084 0.000 2.275 70 V HA 0.317 4.437 4.120 0.001 0.000 0.272 70 V C -0.142 175.800 176.094 -0.254 0.000 1.028 70 V CA -0.364 61.868 62.300 -0.113 0.000 0.810 70 V CB 0.413 32.190 31.823 -0.077 0.000 1.043 70 V HN 0.639 nan 8.190 nan 0.000 0.453 71 I N 4.196 124.565 120.570 -0.336 0.000 2.395 71 I HA 0.290 4.460 4.170 0.001 0.000 0.289 71 I C 1.670 177.617 176.117 -0.284 0.000 1.023 71 I CA -0.512 60.470 61.300 -0.530 0.000 1.350 71 I CB 1.124 38.656 38.000 -0.779 0.000 1.409 71 I HN 0.619 nan 8.210 nan 0.000 0.507 72 H N 3.408 122.352 119.070 -0.210 0.000 2.362 72 H HA -0.161 4.396 4.556 0.001 0.000 0.294 72 H C 1.598 176.856 175.328 -0.116 0.000 1.113 72 H CA 2.134 58.097 56.048 -0.140 0.000 1.253 72 H CB -0.430 29.273 29.762 -0.099 0.000 1.363 72 H HN 0.654 nan 8.280 nan 0.000 0.494 73 T N -1.687 112.888 114.554 0.035 0.000 3.228 73 T HA 0.089 4.439 4.350 0.001 0.000 0.278 73 T C 0.098 174.827 174.700 0.049 0.000 1.014 73 T CA -0.417 61.704 62.100 0.034 0.000 0.904 73 T CB 0.121 69.033 68.868 0.074 0.000 1.110 73 T HN -0.012 nan 8.240 nan 0.000 0.541 74 D N 0.940 121.348 120.400 0.013 0.000 2.374 74 D HA 0.220 4.861 4.640 0.001 0.000 0.240 74 D C 0.570 176.931 176.300 0.102 0.000 1.229 74 D CA -1.145 52.919 54.000 0.106 0.000 0.895 74 D CB -0.043 40.831 40.800 0.123 0.000 1.046 74 D HN 0.192 nan 8.370 nan 0.000 0.498 75 F N 3.666 123.648 119.950 0.054 0.000 2.161 75 F HA -0.233 4.294 4.527 0.000 0.000 0.300 75 F C 2.099 177.910 175.800 0.017 0.000 1.089 75 F CA 1.056 59.073 58.000 0.029 0.000 1.282 75 F CB 0.041 39.060 39.000 0.031 0.000 1.010 75 F HN 0.412 nan 8.300 nan 0.000 0.485 76 N N 0.183 119.047 118.700 0.274 0.000 2.006 76 N HA -0.266 4.474 4.740 0.001 0.000 0.196 76 N C 2.219 177.716 175.510 -0.022 0.000 1.057 76 N CA 1.968 55.115 53.050 0.161 0.000 0.853 76 N CB -1.135 37.464 38.487 0.187 0.000 1.051 76 N HN 0.427 nan 8.380 nan 0.000 0.423 77 C N 0.690 119.922 119.300 -0.114 0.000 2.429 77 C HA 0.057 4.518 4.460 0.001 0.000 0.277 77 C C 3.021 177.899 174.990 -0.186 0.000 1.262 77 C CA 0.314 59.126 59.018 -0.342 0.000 1.733 77 C CB -1.415 26.207 27.740 -0.196 0.000 2.010 77 C HN 0.518 nan 8.230 nan 0.000 0.483 78 L N 0.309 121.452 121.223 -0.134 0.000 2.079 78 L HA -0.142 4.199 4.340 0.001 0.000 0.210 78 L C 2.832 179.618 176.870 -0.141 0.000 1.081 78 L CA 1.770 56.512 54.840 -0.164 0.000 0.752 78 L CB -0.494 41.419 42.059 -0.244 0.000 0.896 78 L HN 0.352 nan 8.230 nan 0.000 0.433 79 S N -0.749 114.885 115.700 -0.111 0.000 2.353 79 S HA -0.180 4.290 4.470 0.001 0.000 0.222 79 S C 1.977 176.630 174.600 0.089 0.000 1.035 79 S CA 1.459 59.658 58.200 -0.001 0.000 1.025 79 S CB -0.212 63.063 63.200 0.124 0.000 0.902 79 S HN 0.199 nan 8.310 nan 0.000 0.440 80 V N 1.401 121.362 119.914 0.078 0.000 2.282 80 V HA -0.170 3.950 4.120 0.001 0.000 0.249 80 V C 2.285 178.518 176.094 0.233 0.000 1.057 80 V CA 1.671 64.096 62.300 0.207 0.000 1.032 80 V CB -0.851 30.986 31.823 0.023 0.000 0.645 80 V HN 0.342 nan 8.190 nan 0.000 0.447 81 V N -0.233 119.722 119.914 0.068 0.000 2.358 81 V HA -0.252 3.868 4.120 0.001 0.000 0.246 81 V C 2.508 178.613 176.094 0.019 0.000 1.047 81 V CA 2.147 64.466 62.300 0.031 0.000 1.035 81 V CB -0.642 31.151 31.823 -0.051 0.000 0.658 81 V HN 0.575 nan 8.190 nan 0.000 0.452 82 Q N -0.587 119.221 119.800 0.013 0.000 2.079 82 Q HA -0.237 4.103 4.340 0.001 0.000 0.200 82 Q C 2.245 178.284 176.000 0.065 0.000 0.974 82 Q CA 1.994 57.797 55.803 0.000 0.000 0.840 82 Q CB -0.391 28.332 28.738 -0.026 0.000 0.898 82 Q HN 0.691 nan 8.270 nan 0.000 0.430 83 Y N 0.922 121.216 120.300 -0.010 0.000 2.114 83 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 83 Y C 2.251 178.105 175.900 -0.078 0.000 1.143 83 Y CA 1.890 59.979 58.100 -0.020 0.000 1.135 83 Y CB -0.809 37.678 38.460 0.044 0.000 0.980 83 Y HN 0.180 nan 8.280 nan 0.000 0.499 84 A N -0.660 122.110 122.820 -0.084 0.000 1.883 84 A HA -0.190 4.130 4.320 0.001 0.000 0.217 84 A C 2.380 179.848 177.584 -0.194 0.000 1.186 84 A CA 2.591 54.502 52.037 -0.210 0.000 0.624 84 A CB -1.344 17.695 19.000 0.066 0.000 0.822 84 A HN 0.337 nan 8.150 nan 0.000 0.444 85 V N 0.030 119.877 119.914 -0.112 0.000 2.302 85 V HA -0.140 3.980 4.120 0.001 0.000 0.243 85 V C 2.098 178.120 176.094 -0.120 0.000 1.036 85 V CA 2.132 64.364 62.300 -0.114 0.000 1.020 85 V CB -0.757 30.995 31.823 -0.118 0.000 0.657 85 V HN 0.461 nan 8.190 nan 0.000 0.453 86 D N -0.360 119.979 120.400 -0.101 0.000 2.194 86 D HA -0.049 4.592 4.640 0.001 0.000 0.204 86 D C 1.947 178.190 176.300 -0.094 0.000 0.964 86 D CA 1.014 54.967 54.000 -0.079 0.000 0.846 86 D CB 0.188 40.962 40.800 -0.043 0.000 0.962 86 D HN 0.316 nan 8.370 nan 0.000 0.490 87 V N 0.118 119.942 119.914 -0.150 0.000 2.627 87 V HA 0.054 4.174 4.120 0.001 0.000 0.239 87 V C 2.280 178.198 176.094 -0.293 0.000 1.077 87 V CA 0.362 62.552 62.300 -0.183 0.000 1.103 87 V CB -0.032 31.711 31.823 -0.134 0.000 0.802 87 V HN 0.088 nan 8.190 nan 0.000 0.482 88 L N -0.043 120.899 121.223 -0.469 0.000 2.395 88 L HA 0.079 4.420 4.340 0.001 0.000 0.218 88 L C 0.909 177.618 176.870 -0.268 0.000 1.130 88 L CA 0.422 54.997 54.840 -0.442 0.000 0.826 88 L CB -0.229 41.445 42.059 -0.643 0.000 0.941 88 L HN 0.319 nan 8.230 nan 0.000 0.451 89 K N 0.031 120.308 120.400 -0.205 0.000 3.129 89 K HA -0.163 4.157 4.320 0.001 0.000 0.273 89 K C -0.089 176.447 176.600 -0.108 0.000 1.123 89 K CA 0.674 56.883 56.287 -0.130 0.000 0.800 89 K CB -2.466 29.975 32.500 -0.097 0.000 1.238 89 K HN 0.319 nan 8.250 nan 0.000 0.492 90 I N 1.259 121.754 120.570 -0.124 0.000 2.648 90 I HA -0.074 4.096 4.170 0.001 0.000 0.284 90 I C 1.550 177.634 176.117 -0.056 0.000 1.153 90 I CA 0.601 61.859 61.300 -0.071 0.000 1.426 90 I CB 0.389 38.362 38.000 -0.045 0.000 1.381 90 I HN 0.128 nan 8.210 nan 0.000 0.571 91 E N 4.410 124.566 120.200 -0.073 0.000 2.526 91 E HA 0.157 4.507 4.350 0.001 0.000 0.208 91 E C -0.669 175.717 176.600 -0.357 0.000 0.997 91 E CA 0.056 56.336 56.400 -0.200 0.000 0.961 91 E CB 0.460 30.003 29.700 -0.263 0.000 1.030 91 E HN 0.480 nan 8.360 nan 0.000 0.483 92 H N 0.325 119.480 119.070 0.141 0.000 2.934 92 H HA 0.382 4.938 4.556 0.001 0.000 0.340 92 H C -0.686 174.786 175.328 0.239 0.000 1.008 92 H CA -0.467 55.740 56.048 0.265 0.000 1.317 92 H CB 1.296 31.284 29.762 0.377 0.000 1.670 92 H HN -0.033 nan 8.280 nan 0.000 0.516 93 I N 4.880 125.626 120.570 0.292 0.000 2.378 93 I HA 0.350 4.520 4.170 0.001 0.000 0.291 93 I C -0.065 176.091 176.117 0.065 0.000 0.992 93 I CA -0.589 60.809 61.300 0.163 0.000 1.154 93 I CB 1.793 39.831 38.000 0.064 0.000 1.315 93 I HN 0.310 nan 8.210 nan 0.000 0.448 94 I N 6.923 127.424 120.570 -0.115 0.000 2.418 94 I HA 0.407 4.578 4.170 0.001 0.000 0.287 94 I C -0.393 175.391 176.117 -0.555 0.000 1.008 94 I CA -0.439 60.548 61.300 -0.521 0.000 1.104 94 I CB 1.954 39.356 38.000 -0.997 0.000 1.264 94 I HN 0.382 nan 8.210 nan 0.000 0.438 95 I N 5.778 126.077 120.570 -0.452 0.000 2.315 95 I HA 0.238 4.409 4.170 0.001 0.000 0.291 95 I C -0.318 175.576 176.117 -0.371 0.000 1.006 95 I CA -0.261 60.841 61.300 -0.330 0.000 1.265 95 I CB 1.218 39.133 38.000 -0.142 0.000 1.387 95 I HN 0.558 nan 8.210 nan 0.000 0.475 96 C N 6.385 125.471 119.300 -0.358 0.000 2.301 96 C HA 0.776 5.236 4.460 0.001 0.000 0.323 96 C C 0.815 175.879 174.990 0.124 0.000 1.265 96 C CA -0.263 58.691 59.018 -0.107 0.000 1.503 96 C CB -0.416 27.258 27.740 -0.111 0.000 2.195 96 C HN 0.946 nan 8.230 nan 0.000 0.477 97 G N 3.307 112.196 108.800 0.149 0.000 2.537 97 G HA2 0.702 4.663 3.960 0.001 0.000 0.297 97 G HA3 0.702 4.663 3.960 0.001 0.000 0.297 97 G C -0.992 174.008 174.900 0.167 0.000 1.310 97 G CA -0.246 44.938 45.100 0.141 0.000 1.027 97 G HN 1.087 nan 8.290 nan 0.000 0.505 98 H N -3.336 115.659 119.070 -0.125 0.000 3.064 98 H HA 0.586 5.143 4.556 0.000 0.000 0.352 98 H C -0.150 175.033 175.328 -0.242 0.000 1.260 98 H CA -0.468 55.346 56.048 -0.388 0.000 1.160 98 H CB 0.746 30.078 29.762 -0.716 0.000 1.879 98 H HN 0.698 nan 8.280 nan 0.000 0.544 99 T N -0.301 114.105 114.554 -0.247 0.000 2.860 99 T HA 0.184 4.534 4.350 0.001 0.000 0.299 99 T C 0.521 175.156 174.700 -0.107 0.000 1.045 99 T CA 0.053 62.051 62.100 -0.169 0.000 1.071 99 T CB 0.377 69.194 68.868 -0.085 0.000 0.985 99 T HN 0.976 nan 8.240 nan 0.000 0.537 100 N N -0.862 117.817 118.700 -0.035 0.000 2.758 100 N HA -0.172 4.568 4.740 0.001 0.000 0.248 100 N C -0.398 175.146 175.510 0.056 0.000 1.076 100 N CA 0.638 53.729 53.050 0.069 0.000 0.696 100 N CB -1.719 36.796 38.487 0.048 0.000 0.979 100 N HN 0.931 nan 8.380 nan 0.000 0.550 101 C N -0.157 119.084 119.300 -0.099 0.000 2.442 101 C HA 0.616 5.076 4.460 0.001 0.000 0.362 101 C C 2.210 177.263 174.990 0.105 0.000 1.242 101 C CA 0.072 58.963 59.018 -0.212 0.000 1.741 101 C CB -0.647 26.802 27.740 -0.485 0.000 2.378 101 C HN 0.600 nan 8.230 nan 0.000 0.549 102 G N 4.403 113.292 108.800 0.149 0.000 2.422 102 G HA2 -0.048 3.912 3.960 0.001 0.000 0.218 102 G HA3 -0.048 3.912 3.960 0.001 0.000 0.218 102 G C 1.590 176.568 174.900 0.130 0.000 1.146 102 G CA 1.005 46.193 45.100 0.147 0.000 0.769 102 G HN 0.991 nan 8.290 nan 0.000 0.547 103 G N 1.141 110.006 108.800 0.109 0.000 2.418 103 G HA2 -0.178 3.782 3.960 0.001 0.000 0.217 103 G HA3 -0.178 3.782 3.960 0.001 0.000 0.217 103 G C 1.663 176.606 174.900 0.072 0.000 1.158 103 G CA 0.848 46.013 45.100 0.109 0.000 0.771 103 G HN 0.342 nan 8.290 nan 0.000 0.545 104 I N 0.529 121.095 120.570 -0.007 0.000 2.252 104 I HA -0.111 4.059 4.170 0.001 0.000 0.245 104 I C 2.431 178.460 176.117 -0.147 0.000 1.102 104 I CA 1.154 62.385 61.300 -0.114 0.000 1.385 104 I CB -1.142 36.709 38.000 -0.248 0.000 1.064 104 I HN 0.251 nan 8.210 nan 0.000 0.414 105 H N 0.756 119.794 119.070 -0.053 0.000 2.389 105 H HA -0.020 4.537 4.556 0.001 0.000 0.299 105 H C 2.274 177.603 175.328 0.002 0.000 1.081 105 H CA 1.515 57.538 56.048 -0.043 0.000 1.345 105 H CB 0.089 29.830 29.762 -0.035 0.000 1.393 105 H HN 0.299 nan 8.280 nan 0.000 0.520 106 A N 1.258 124.159 122.820 0.136 0.000 1.902 106 A HA -0.077 4.243 4.320 0.001 0.000 0.217 106 A C 2.707 180.359 177.584 0.114 0.000 1.181 106 A CA 1.537 53.643 52.037 0.115 0.000 0.623 106 A CB -0.737 18.328 19.000 0.109 0.000 0.818 106 A HN 0.422 nan 8.150 nan 0.000 0.443 107 A N -0.506 122.375 122.820 0.101 0.000 1.933 107 A HA -0.124 4.197 4.320 0.001 0.000 0.218 107 A C 2.207 179.894 177.584 0.171 0.000 1.175 107 A CA 1.849 53.961 52.037 0.125 0.000 0.628 107 A CB -0.515 18.544 19.000 0.099 0.000 0.814 107 A HN 0.544 nan 8.150 nan 0.000 0.444 108 M N -0.437 119.216 119.600 0.088 0.000 2.447 108 M HA 0.138 4.619 4.480 0.001 0.000 0.264 108 M C 1.176 177.628 176.300 0.253 0.000 1.095 108 M CA 0.373 55.751 55.300 0.129 0.000 1.125 108 M CB -0.286 32.162 32.600 -0.254 0.000 1.389 108 M HN 0.390 nan 8.290 nan 0.000 0.459 109 A N 0.573 123.494 122.820 0.168 0.000 2.366 109 A HA 0.057 4.377 4.320 0.001 0.000 0.249 109 A C 0.203 177.876 177.584 0.149 0.000 1.084 109 A CA -0.168 51.959 52.037 0.150 0.000 0.794 109 A CB 0.150 19.217 19.000 0.112 0.000 1.034 109 A HN 0.246 nan 8.150 nan 0.000 0.491 110 D N -0.014 120.457 120.400 0.120 0.000 2.370 110 D HA 0.150 4.790 4.640 0.001 0.000 0.230 110 D C 0.040 176.380 176.300 0.068 0.000 1.143 110 D CA 0.418 54.474 54.000 0.093 0.000 0.834 110 D CB -0.199 40.648 40.800 0.079 0.000 0.944 110 D HN 0.456 nan 8.370 nan 0.000 0.504 111 K N 0.262 120.704 120.400 0.070 0.000 2.110 111 K HA 0.205 4.525 4.320 0.001 0.000 0.263 111 K C -0.539 176.093 176.600 0.052 0.000 0.975 111 K CA -0.850 55.470 56.287 0.055 0.000 0.895 111 K CB 1.286 33.819 32.500 0.054 0.000 1.060 111 K HN -0.059 nan 8.250 nan 0.000 0.448 112 D N 3.141 123.566 120.400 0.041 0.000 2.344 112 D HA 0.046 4.686 4.640 0.001 0.000 0.253 112 D C 0.236 176.559 176.300 0.040 0.000 1.255 112 D CA 0.041 54.063 54.000 0.038 0.000 0.894 112 D CB 0.344 41.161 40.800 0.029 0.000 1.067 112 D HN 0.392 nan 8.370 nan 0.000 0.492 113 L N 3.166 124.418 121.223 0.048 0.000 2.616 113 L HA 0.392 4.732 4.340 0.001 0.000 0.229 113 L C 1.516 178.411 176.870 0.042 0.000 1.110 113 L CA 0.143 55.011 54.840 0.046 0.000 0.884 113 L CB -0.542 41.552 42.059 0.058 0.000 1.115 113 L HN 0.729 nan 8.230 nan 0.000 0.481 114 G N 0.478 109.304 108.800 0.043 0.000 2.445 114 G HA2 -0.310 3.650 3.960 0.001 0.000 0.212 114 G HA3 -0.310 3.650 3.960 0.001 0.000 0.212 114 G C 0.179 175.110 174.900 0.052 0.000 1.217 114 G CA -0.057 45.067 45.100 0.039 0.000 1.002 114 G HN -0.044 nan 8.290 nan 0.000 0.574 115 L N 0.280 121.532 121.223 0.048 0.000 2.043 115 L HA 0.005 4.346 4.340 0.001 0.000 0.212 115 L C 2.772 179.700 176.870 0.098 0.000 1.075 115 L CA 3.065 57.943 54.840 0.063 0.000 0.752 115 L CB -0.633 41.453 42.059 0.045 0.000 0.891 115 L HN 0.799 nan 8.230 nan 0.000 0.432 116 I N -0.119 120.502 120.570 0.086 0.000 2.315 116 I HA -0.364 3.806 4.170 0.001 0.000 0.251 116 I C 2.156 178.387 176.117 0.190 0.000 1.125 116 I CA 1.647 63.024 61.300 0.128 0.000 1.392 116 I CB -0.645 37.403 38.000 0.080 0.000 1.065 116 I HN 0.438 nan 8.210 nan 0.000 0.424 117 N N 0.241 119.022 118.700 0.136 0.000 2.149 117 N HA -0.201 4.539 4.740 0.001 0.000 0.188 117 N C 1.478 177.064 175.510 0.126 0.000 1.019 117 N CA 1.208 54.332 53.050 0.124 0.000 0.857 117 N CB -0.184 38.352 38.487 0.083 0.000 0.997 117 N HN 0.504 nan 8.380 nan 0.000 0.426 118 N N 0.760 119.540 118.700 0.132 0.000 2.084 118 N HA -0.216 4.524 4.740 0.001 0.000 0.190 118 N C 1.484 177.107 175.510 0.188 0.000 1.030 118 N CA 0.810 53.931 53.050 0.119 0.000 0.849 118 N CB -0.596 37.964 38.487 0.122 0.000 1.012 118 N HN 0.489 nan 8.380 nan 0.000 0.423 119 W N 2.288 123.646 121.300 0.096 0.000 2.335 119 W HA -0.093 4.568 4.660 0.000 0.000 0.311 119 W C 1.473 178.100 176.519 0.181 0.000 1.213 119 W CA 0.856 58.297 57.345 0.159 0.000 1.274 119 W CB -0.205 29.319 29.460 0.106 0.000 1.148 119 W HN 0.027 nan 8.180 nan 0.000 0.498 120 L N 0.625 122.010 121.223 0.271 0.000 2.552 120 L HA -0.152 4.188 4.340 0.001 0.000 0.227 120 L C 2.339 179.256 176.870 0.078 0.000 1.146 120 L CA 0.129 55.067 54.840 0.164 0.000 0.858 120 L CB -0.734 41.441 42.059 0.193 0.000 0.969 120 L HN -0.039 nan 8.230 nan 0.000 0.451 121 L N -0.850 120.377 121.223 0.007 0.000 2.191 121 L HA -0.199 4.141 4.340 0.001 0.000 0.212 121 L C 2.660 179.446 176.870 -0.139 0.000 1.103 121 L CA 0.785 55.578 54.840 -0.080 0.000 0.769 121 L CB -0.670 41.295 42.059 -0.156 0.000 0.908 121 L HN 0.416 nan 8.230 nan 0.000 0.438 122 H N -0.297 118.721 119.070 -0.087 0.000 2.389 122 H HA -0.110 4.446 4.556 0.000 0.000 0.299 122 H C 2.303 177.605 175.328 -0.042 0.000 1.081 122 H CA 1.235 57.213 56.048 -0.116 0.000 1.345 122 H CB 0.212 29.816 29.762 -0.263 0.000 1.393 122 H HN 0.232 nan 8.280 nan 0.000 0.520 123 I N 1.103 121.729 120.570 0.094 0.000 2.286 123 I HA -0.211 3.960 4.170 0.001 0.000 0.248 123 I C 2.385 178.618 176.117 0.192 0.000 1.115 123 I CA 1.049 62.415 61.300 0.111 0.000 1.392 123 I CB -0.755 37.297 38.000 0.085 0.000 1.065 123 I HN 0.185 nan 8.210 nan 0.000 0.418 124 R N 0.458 121.073 120.500 0.192 0.000 2.115 124 R HA -0.130 4.210 4.340 0.001 0.000 0.226 124 R C 1.792 178.228 176.300 0.226 0.000 1.100 124 R CA 1.083 57.348 56.100 0.274 0.000 0.980 124 R CB -0.223 30.183 30.300 0.176 0.000 0.875 124 R HN 0.353 nan 8.270 nan 0.000 0.445 125 D N 0.963 121.440 120.400 0.129 0.000 2.123 125 D HA -0.141 4.500 4.640 0.001 0.000 0.196 125 D C 1.871 178.308 176.300 0.227 0.000 0.992 125 D CA 1.140 55.217 54.000 0.127 0.000 0.833 125 D CB -0.121 40.709 40.800 0.051 0.000 0.954 125 D HN 0.218 nan 8.370 nan 0.000 0.455 126 I N -0.119 120.595 120.570 0.240 0.000 2.252 126 I HA -0.226 3.944 4.170 0.001 0.000 0.245 126 I C 2.367 178.733 176.117 0.416 0.000 1.102 126 I CA 0.561 62.045 61.300 0.306 0.000 1.385 126 I CB -0.171 37.978 38.000 0.248 0.000 1.064 126 I HN 0.113 nan 8.210 nan 0.000 0.414 127 W N 1.747 123.145 121.300 0.163 0.000 2.317 127 W HA -0.325 4.336 4.660 0.001 0.000 0.318 127 W C 2.455 179.068 176.519 0.157 0.000 1.227 127 W CA 1.528 58.958 57.345 0.143 0.000 1.269 127 W CB -1.131 28.393 29.460 0.106 0.000 1.155 127 W HN 0.164 nan 8.180 nan 0.000 0.484 128 F N 1.577 121.624 119.950 0.161 0.000 2.134 128 F HA -0.167 4.360 4.527 0.000 0.000 0.299 128 F C 2.660 178.475 175.800 0.025 0.000 1.097 128 F CA 2.791 60.787 58.000 -0.007 0.000 1.264 128 F CB -0.690 38.268 39.000 -0.069 0.000 1.001 128 F HN -0.143 nan 8.300 nan 0.000 0.479 129 K N -0.699 119.816 120.400 0.191 0.000 2.063 129 K HA -0.212 4.108 4.320 0.001 0.000 0.208 129 K C 0.868 177.300 176.600 -0.279 0.000 1.048 129 K CA 1.751 58.010 56.287 -0.046 0.000 0.928 129 K CB -0.355 32.100 32.500 -0.075 0.000 0.713 129 K HN 0.381 nan 8.250 nan 0.000 0.442 130 H N -1.196 117.931 119.070 0.095 0.000 2.503 130 H HA 0.132 4.688 4.556 0.001 0.000 0.296 130 H C 1.227 176.606 175.328 0.086 0.000 1.097 130 H CA 0.304 56.397 56.048 0.075 0.000 1.055 130 H CB 0.820 30.631 29.762 0.082 0.000 1.580 130 H HN 0.396 nan 8.280 nan 0.000 0.546 131 G N 0.027 108.849 108.800 0.035 0.000 2.443 131 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 131 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 131 G C 1.522 176.457 174.900 0.058 0.000 1.131 131 G CA 0.426 45.520 45.100 -0.010 0.000 0.775 131 G HN 0.378 nan 8.290 nan 0.000 0.547 132 H N 0.270 119.297 119.070 -0.070 0.000 2.307 132 H HA 0.089 4.645 4.556 0.001 0.000 0.303 132 H C 2.411 177.745 175.328 0.009 0.000 1.073 132 H CA 0.738 56.762 56.048 -0.041 0.000 1.338 132 H CB -0.460 29.271 29.762 -0.052 0.000 1.389 132 H HN 0.149 nan 8.280 nan 0.000 0.503 133 L N 0.507 121.793 121.223 0.105 0.000 1.971 133 L HA -0.198 4.142 4.340 0.001 0.000 0.215 133 L C 2.339 179.247 176.870 0.064 0.000 1.072 133 L CA 1.772 56.630 54.840 0.029 0.000 0.758 133 L CB -0.985 41.102 42.059 0.048 0.000 0.889 133 L HN 0.325 nan 8.230 nan 0.000 0.433 134 L N -0.313 120.986 121.223 0.127 0.000 2.265 134 L HA -0.119 4.221 4.340 0.001 0.000 0.215 134 L C 2.477 179.445 176.870 0.164 0.000 1.117 134 L CA 0.947 55.871 54.840 0.140 0.000 0.782 134 L CB -0.804 41.394 42.059 0.231 0.000 0.914 134 L HN 0.400 nan 8.230 nan 0.000 0.441 135 G N -0.687 108.213 108.800 0.167 0.000 2.551 135 G HA2 -0.132 3.828 3.960 0.001 0.000 0.216 135 G HA3 -0.132 3.828 3.960 0.001 0.000 0.216 135 G C 1.562 176.528 174.900 0.110 0.000 1.137 135 G CA -0.006 45.179 45.100 0.142 0.000 0.798 135 G HN 0.273 nan 8.290 nan 0.000 0.536 136 K N -0.806 119.648 120.400 0.089 0.000 2.444 136 K HA 0.218 4.538 4.320 0.001 0.000 0.193 136 K C -0.170 176.444 176.600 0.024 0.000 1.024 136 K CA -0.319 55.993 56.287 0.042 0.000 1.077 136 K CB 0.232 32.720 32.500 -0.019 0.000 0.833 136 K HN 0.217 nan 8.250 nan 0.000 0.517 137 L N 0.186 121.429 121.223 0.034 0.000 2.334 137 L HA 0.272 4.612 4.340 0.001 0.000 0.276 137 L C -0.242 176.643 176.870 0.024 0.000 1.014 137 L CA -0.324 54.525 54.840 0.016 0.000 0.815 137 L CB 1.863 43.924 42.059 0.003 0.000 1.268 137 L HN -0.229 nan 8.230 nan 0.000 0.428 138 S N 4.942 120.650 115.700 0.014 0.000 2.552 138 S HA 0.129 4.599 4.470 0.001 0.000 0.289 138 S C -1.601 173.010 174.600 0.018 0.000 1.304 138 S CA -0.658 57.552 58.200 0.017 0.000 1.063 138 S CB 0.635 63.841 63.200 0.010 0.000 0.848 138 S HN 0.628 nan 8.310 nan 0.000 0.499 139 P HA -0.204 nan 4.420 nan 0.000 0.216 139 P C 1.412 178.718 177.300 0.011 0.000 1.157 139 P CA 1.244 64.366 63.100 0.037 0.000 0.880 139 P CB -0.037 31.693 31.700 0.050 0.000 0.791 140 E N -0.134 120.072 120.200 0.011 0.000 2.472 140 E HA -0.175 4.176 4.350 0.001 0.000 0.200 140 E C 1.077 177.672 176.600 -0.008 0.000 1.046 140 E CA 1.184 57.588 56.400 0.007 0.000 0.871 140 E CB -0.581 29.126 29.700 0.012 0.000 0.806 140 E HN 0.245 nan 8.360 nan 0.000 0.533 141 K N 0.476 120.862 120.400 -0.022 0.000 2.358 141 K HA 0.217 4.538 4.320 0.001 0.000 0.200 141 K C 1.862 178.416 176.600 -0.077 0.000 1.030 141 K CA -0.166 56.097 56.287 -0.039 0.000 1.097 141 K CB 0.482 32.964 32.500 -0.029 0.000 0.862 141 K HN 0.088 nan 8.250 nan 0.000 0.534 142 R N 0.756 121.196 120.500 -0.101 0.000 2.073 142 R HA 0.019 4.359 4.340 0.001 0.000 0.229 142 R C 2.284 178.425 176.300 -0.265 0.000 1.120 142 R CA 1.212 57.209 56.100 -0.171 0.000 0.967 142 R CB -0.281 29.906 30.300 -0.189 0.000 0.862 142 R HN 0.075 nan 8.270 nan 0.000 0.436 143 A N 1.334 123.984 122.820 -0.283 0.000 1.940 143 A HA -0.235 4.085 4.320 0.001 0.000 0.219 143 A C 1.548 178.949 177.584 -0.305 0.000 1.176 143 A CA 2.008 53.808 52.037 -0.395 0.000 0.631 143 A CB -0.434 18.254 19.000 -0.520 0.000 0.814 143 A HN 0.168 nan 8.150 nan 0.000 0.446 144 D N -1.553 118.731 120.400 -0.193 0.000 2.149 144 D HA -0.086 4.554 4.640 0.001 0.000 0.201 144 D C 1.844 178.060 176.300 -0.140 0.000 0.972 144 D CA 1.359 55.273 54.000 -0.144 0.000 0.835 144 D CB -0.196 40.553 40.800 -0.087 0.000 0.966 144 D HN 0.335 nan 8.370 nan 0.000 0.476 145 M N 0.071 119.586 119.600 -0.142 0.000 2.086 145 M HA -0.071 4.410 4.480 0.001 0.000 0.261 145 M C 1.765 177.967 176.300 -0.162 0.000 1.067 145 M CA 1.080 56.300 55.300 -0.134 0.000 1.116 145 M CB -0.621 31.908 32.600 -0.118 0.000 1.348 145 M HN 0.092 nan 8.290 nan 0.000 0.407 146 L N -0.206 120.889 121.223 -0.213 0.000 2.042 146 L HA -0.187 4.153 4.340 0.001 0.000 0.210 146 L C 2.075 178.841 176.870 -0.174 0.000 1.076 146 L CA 2.366 57.073 54.840 -0.222 0.000 0.749 146 L CB -1.408 40.443 42.059 -0.347 0.000 0.893 146 L HN 0.432 nan 8.230 nan 0.000 0.432 147 T N -0.422 114.017 114.554 -0.192 0.000 2.665 147 T HA -0.253 4.097 4.350 0.001 0.000 0.268 147 T C 1.883 176.521 174.700 -0.104 0.000 1.035 147 T CA 2.057 64.061 62.100 -0.160 0.000 1.151 147 T CB -0.190 68.563 68.868 -0.191 0.000 0.862 147 T HN 0.379 nan 8.240 nan 0.000 0.438 148 K N 0.405 120.746 120.400 -0.098 0.000 2.062 148 K HA 0.135 4.455 4.320 0.001 0.000 0.205 148 K C 2.280 178.841 176.600 -0.065 0.000 1.051 148 K CA 0.954 57.204 56.287 -0.062 0.000 0.941 148 K CB -0.245 32.218 32.500 -0.061 0.000 0.719 148 K HN 0.293 nan 8.250 nan 0.000 0.440 149 I N 1.628 122.130 120.570 -0.114 0.000 2.286 149 I HA -0.288 3.883 4.170 0.001 0.000 0.248 149 I C 2.238 178.319 176.117 -0.059 0.000 1.115 149 I CA 0.973 62.180 61.300 -0.155 0.000 1.392 149 I CB -0.364 37.459 38.000 -0.294 0.000 1.065 149 I HN 0.228 nan 8.210 nan 0.000 0.418 150 N N 1.040 119.716 118.700 -0.040 0.000 2.061 150 N HA -0.183 4.558 4.740 0.001 0.000 0.193 150 N C 1.737 177.263 175.510 0.026 0.000 1.030 150 N CA 1.677 54.730 53.050 0.004 0.000 0.856 150 N CB -0.268 38.207 38.487 -0.021 0.000 1.023 150 N HN 0.093 nan 8.380 nan 0.000 0.424 151 V N 0.557 120.480 119.914 0.016 0.000 2.343 151 V HA -0.193 3.928 4.120 0.001 0.000 0.247 151 V C 2.395 178.529 176.094 0.067 0.000 1.051 151 V CA 1.846 64.166 62.300 0.033 0.000 1.036 151 V CB -1.196 30.650 31.823 0.038 0.000 0.654 151 V HN 0.518 nan 8.190 nan 0.000 0.451 152 A N -0.471 122.398 122.820 0.083 0.000 1.877 152 A HA -0.203 4.118 4.320 0.001 0.000 0.216 152 A C 2.207 179.946 177.584 0.259 0.000 1.186 152 A CA 1.665 53.797 52.037 0.157 0.000 0.620 152 A CB -0.413 18.649 19.000 0.104 0.000 0.822 152 A HN 0.529 nan 8.150 nan 0.000 0.443 153 E N -0.223 120.118 120.200 0.235 0.000 2.106 153 E HA -0.167 4.184 4.350 0.001 0.000 0.192 153 E C 2.158 178.851 176.600 0.155 0.000 0.984 153 E CA 1.035 57.587 56.400 0.253 0.000 0.806 153 E CB -0.284 29.555 29.700 0.232 0.000 0.750 153 E HN 0.594 nan 8.360 nan 0.000 0.458 154 Q N 0.296 120.148 119.800 0.088 0.000 2.123 154 Q HA -0.046 4.294 4.340 0.001 0.000 0.199 154 Q C 2.465 178.486 176.000 0.035 0.000 0.966 154 Q CA 0.578 56.398 55.803 0.027 0.000 0.845 154 Q CB -0.516 28.225 28.738 0.004 0.000 0.907 154 Q HN 0.169 nan 8.270 nan 0.000 0.439 155 V N 0.450 120.407 119.914 0.072 0.000 2.343 155 V HA -0.250 3.871 4.120 0.001 0.000 0.247 155 V C 2.063 178.229 176.094 0.120 0.000 1.051 155 V CA 1.644 63.990 62.300 0.077 0.000 1.036 155 V CB -0.746 31.136 31.823 0.098 0.000 0.654 155 V HN 0.236 nan 8.190 nan 0.000 0.451 156 Y N 1.968 122.249 120.300 -0.031 0.000 2.145 156 Y HA -0.201 4.349 4.550 0.000 0.000 0.286 156 Y C 2.518 178.367 175.900 -0.085 0.000 1.145 156 Y CA 1.695 59.712 58.100 -0.138 0.000 1.148 156 Y CB -0.551 37.637 38.460 -0.453 0.000 0.981 156 Y HN 0.290 nan 8.280 nan 0.000 0.507 157 N N 0.310 118.977 118.700 -0.055 0.000 2.061 157 N HA -0.201 4.539 4.740 0.001 0.000 0.193 157 N C 1.894 177.353 175.510 -0.085 0.000 1.030 157 N CA 1.517 54.525 53.050 -0.070 0.000 0.856 157 N CB -0.904 37.547 38.487 -0.060 0.000 1.023 157 N HN 0.391 nan 8.380 nan 0.000 0.424 158 L N 0.810 121.992 121.223 -0.069 0.000 2.012 158 L HA -0.013 4.328 4.340 0.001 0.000 0.210 158 L C 2.019 178.801 176.870 -0.147 0.000 1.073 158 L CA 1.886 56.670 54.840 -0.093 0.000 0.748 158 L CB -1.173 40.847 42.059 -0.066 0.000 0.891 158 L HN 0.199 nan 8.230 nan 0.000 0.431 159 G N -1.295 107.447 108.800 -0.097 0.000 2.471 159 G HA2 -0.197 3.763 3.960 0.001 0.000 0.219 159 G HA3 -0.197 3.763 3.960 0.001 0.000 0.219 159 G C 1.630 176.452 174.900 -0.130 0.000 1.125 159 G CA 0.464 45.518 45.100 -0.077 0.000 0.775 159 G HN 0.423 nan 8.290 nan 0.000 0.548 160 R N 0.461 120.843 120.500 -0.197 0.000 2.300 160 R HA 0.113 4.453 4.340 0.001 0.000 0.199 160 R C 1.081 177.266 176.300 -0.193 0.000 0.920 160 R CA 0.446 56.415 56.100 -0.219 0.000 1.046 160 R CB -0.012 30.087 30.300 -0.335 0.000 0.984 160 R HN 0.359 nan 8.270 nan 0.000 0.493 161 T N -1.080 113.362 114.554 -0.186 0.000 2.932 161 T HA -0.035 4.316 4.350 0.001 0.000 0.312 161 T C 1.563 176.152 174.700 -0.184 0.000 1.071 161 T CA 0.003 61.999 62.100 -0.172 0.000 1.128 161 T CB 1.545 70.313 68.868 -0.167 0.000 0.984 161 T HN 0.179 nan 8.240 nan 0.000 0.549 162 S N 2.623 118.230 115.700 -0.156 0.000 2.387 162 S HA -0.168 4.302 4.470 0.001 0.000 0.230 162 S C 1.890 176.396 174.600 -0.156 0.000 1.035 162 S CA 1.205 59.323 58.200 -0.138 0.000 1.014 162 S CB -0.931 62.201 63.200 -0.115 0.000 0.836 162 S HN 0.723 nan 8.310 nan 0.000 0.466 163 I N 1.192 121.658 120.570 -0.173 0.000 2.179 163 I HA -0.116 4.054 4.170 0.001 0.000 0.242 163 I C 2.504 178.466 176.117 -0.257 0.000 1.088 163 I CA 1.068 62.260 61.300 -0.181 0.000 1.357 163 I CB -0.376 37.525 38.000 -0.165 0.000 1.051 163 I HN 0.202 nan 8.210 nan 0.000 0.409 164 V N 0.494 120.195 119.914 -0.356 0.000 2.488 164 V HA -0.170 3.950 4.120 0.001 0.000 0.246 164 V C 2.412 178.072 176.094 -0.723 0.000 1.046 164 V CA 1.427 63.346 62.300 -0.634 0.000 1.053 164 V CB -0.600 30.767 31.823 -0.760 0.000 0.679 164 V HN 0.331 nan 8.190 nan 0.000 0.458 165 K N 0.371 120.533 120.400 -0.396 0.000 2.032 165 K HA -0.155 4.165 4.320 0.001 0.000 0.209 165 K C 2.359 178.917 176.600 -0.070 0.000 1.048 165 K CA 1.860 58.064 56.287 -0.138 0.000 0.927 165 K CB -0.467 31.996 32.500 -0.061 0.000 0.712 165 K HN 0.431 nan 8.250 nan 0.000 0.441 166 S N 1.188 116.820 115.700 -0.112 0.000 2.382 166 S HA -0.136 4.335 4.470 0.001 0.000 0.228 166 S C 2.185 176.749 174.600 -0.060 0.000 1.027 166 S CA 1.199 59.360 58.200 -0.066 0.000 0.991 166 S CB -0.236 62.918 63.200 -0.077 0.000 0.823 166 S HN 0.432 nan 8.310 nan 0.000 0.469 167 A N 1.497 124.232 122.820 -0.142 0.000 1.877 167 A HA -0.111 4.209 4.320 0.001 0.000 0.216 167 A C 1.880 179.476 177.584 0.021 0.000 1.186 167 A CA 1.287 53.254 52.037 -0.116 0.000 0.620 167 A CB -0.946 17.914 19.000 -0.232 0.000 0.822 167 A HN 0.609 nan 8.150 nan 0.000 0.443 168 W N 0.531 121.808 121.300 -0.038 0.000 2.338 168 W HA -0.154 4.506 4.660 0.000 0.000 0.304 168 W C 2.325 178.828 176.519 -0.028 0.000 1.212 168 W CA 1.643 58.968 57.345 -0.033 0.000 1.264 168 W CB -1.053 28.387 29.460 -0.033 0.000 1.142 168 W HN 0.728 nan 8.180 nan 0.000 0.512 169 E N 1.628 121.945 120.200 0.195 0.000 2.150 169 E HA -0.226 4.124 4.350 0.001 0.000 0.193 169 E C 1.859 178.499 176.600 0.066 0.000 0.985 169 E CA 1.891 58.355 56.400 0.106 0.000 0.814 169 E CB -0.741 28.999 29.700 0.068 0.000 0.752 169 E HN 0.366 nan 8.360 nan 0.000 0.466 170 R N -0.102 120.430 120.500 0.053 0.000 2.335 170 R HA 0.262 4.602 4.340 0.001 0.000 0.223 170 R C 1.003 177.327 176.300 0.039 0.000 0.940 170 R CA 0.504 56.623 56.100 0.032 0.000 1.086 170 R CB -0.345 29.963 30.300 0.012 0.000 1.073 170 R HN 0.218 nan 8.270 nan 0.000 0.504 171 G N 1.023 109.863 108.800 0.066 0.000 2.147 171 G HA2 -0.370 3.590 3.960 0.001 0.000 0.244 171 G HA3 -0.370 3.590 3.960 0.001 0.000 0.244 171 G C -0.223 174.714 174.900 0.062 0.000 1.005 171 G CA 0.413 45.550 45.100 0.062 0.000 0.713 171 G HN 0.584 nan 8.290 nan 0.000 0.515 172 Q N 0.043 119.887 119.800 0.073 0.000 2.327 172 Q HA 0.396 4.736 4.340 0.001 0.000 0.254 172 Q C 0.621 176.682 176.000 0.102 0.000 0.952 172 Q CA -0.422 55.413 55.803 0.054 0.000 0.884 172 Q CB 0.427 29.174 28.738 0.014 0.000 1.224 172 Q HN 0.334 nan 8.270 nan 0.000 0.422 173 K N 4.064 124.497 120.400 0.056 0.000 2.349 173 K HA 0.221 4.541 4.320 0.001 0.000 0.289 173 K C -1.528 175.101 176.600 0.049 0.000 1.064 173 K CA -0.203 56.116 56.287 0.054 0.000 0.947 173 K CB 0.197 32.700 32.500 0.005 0.000 1.007 173 K HN 0.433 nan 8.250 nan 0.000 0.478 174 L N 3.648 124.967 121.223 0.160 0.000 2.562 174 L HA 0.291 4.631 4.340 0.001 0.000 0.266 174 L C -1.431 175.611 176.870 0.287 0.000 0.949 174 L CA -0.034 54.899 54.840 0.155 0.000 0.879 174 L CB 2.004 44.117 42.059 0.090 0.000 1.278 174 L HN 0.629 nan 8.230 nan 0.000 0.404 175 S N 5.725 121.490 115.700 0.108 0.000 2.502 175 S HA 0.846 5.316 4.470 0.001 0.000 0.304 175 S C -0.886 173.709 174.600 -0.008 0.000 1.097 175 S CA -0.757 57.495 58.200 0.086 0.000 1.045 175 S CB 1.115 64.388 63.200 0.123 0.000 1.019 175 S HN 0.609 nan 8.310 nan 0.000 0.481 176 L N 4.438 125.603 121.223 -0.097 0.000 2.325 176 L HA 0.661 5.001 4.340 0.001 0.000 0.278 176 L C 0.049 176.679 176.870 -0.401 0.000 1.023 176 L CA -0.870 53.897 54.840 -0.121 0.000 0.811 176 L CB 1.189 43.274 42.059 0.044 0.000 1.249 176 L HN 0.708 nan 8.230 nan 0.000 0.431 177 H N 1.004 120.017 119.070 -0.095 0.000 2.895 177 H HA 0.549 5.106 4.556 0.001 0.000 0.373 177 H C -0.621 174.466 175.328 -0.402 0.000 1.174 177 H CA -0.822 55.078 56.048 -0.246 0.000 1.144 177 H CB 2.626 32.072 29.762 -0.527 0.000 1.793 177 H HN 0.751 nan 8.280 nan 0.000 0.551 178 G N 1.777 110.474 108.800 -0.172 0.000 2.782 178 G HA2 0.375 4.335 3.960 0.001 0.000 0.280 178 G HA3 0.375 4.335 3.960 0.001 0.000 0.280 178 G C -1.560 173.430 174.900 0.150 0.000 1.526 178 G CA -0.438 44.610 45.100 -0.088 0.000 1.083 178 G HN 0.268 nan 8.290 nan 0.000 0.552 179 W N 1.342 122.642 121.300 0.001 0.000 2.820 179 W HA 0.766 5.426 4.660 0.001 0.000 0.350 179 W C -0.657 175.893 176.519 0.052 0.000 1.116 179 W CA -1.364 55.998 57.345 0.028 0.000 1.146 179 W CB 2.004 31.475 29.460 0.018 0.000 1.433 179 W HN 0.286 nan 8.180 nan 0.000 0.561 180 V N 1.862 121.976 119.914 0.333 0.000 2.709 180 V HA 0.366 4.486 4.120 0.001 0.000 0.308 180 V C -1.140 175.134 176.094 0.300 0.000 1.062 180 V CA -1.110 61.332 62.300 0.238 0.000 0.901 180 V CB 1.884 33.770 31.823 0.105 0.000 1.003 180 V HN 0.359 nan 8.190 nan 0.000 0.425 181 Y N 1.090 121.514 120.300 0.206 0.000 2.409 181 Y HA 0.761 5.311 4.550 0.000 0.000 0.339 181 Y C -0.449 175.534 175.900 0.139 0.000 1.033 181 Y CA -1.077 57.127 58.100 0.173 0.000 1.094 181 Y CB 1.399 39.975 38.460 0.193 0.000 1.210 181 Y HN 0.587 nan 8.280 nan 0.000 0.456 182 D N 3.554 124.041 120.400 0.145 0.000 2.249 182 D HA 0.087 4.727 4.640 0.001 0.000 0.246 182 D C 1.149 177.500 176.300 0.085 0.000 1.114 182 D CA -0.176 53.844 54.000 0.034 0.000 0.854 182 D CB 2.230 43.050 40.800 0.033 0.000 1.132 182 D HN 0.727 nan 8.370 nan 0.000 0.461 183 V N 2.820 122.751 119.914 0.028 0.000 2.594 183 V HA -0.173 3.947 4.120 0.001 0.000 0.253 183 V C 1.363 177.473 176.094 0.026 0.000 1.069 183 V CA 1.238 63.584 62.300 0.077 0.000 1.082 183 V CB -0.453 31.400 31.823 0.048 0.000 0.680 183 V HN 0.385 nan 8.190 nan 0.000 0.469 184 N N 1.958 120.652 118.700 -0.010 0.000 2.309 184 N HA -0.075 4.666 4.740 0.001 0.000 0.182 184 N C 1.179 176.624 175.510 -0.108 0.000 1.018 184 N CA 1.794 54.818 53.050 -0.044 0.000 0.876 184 N CB -0.177 38.288 38.487 -0.035 0.000 0.972 184 N HN 0.986 nan 8.380 nan 0.000 0.434 185 D N -3.643 116.654 120.400 -0.173 0.000 2.490 185 D HA 0.191 4.831 4.640 0.001 0.000 0.246 185 D C 1.108 177.068 176.300 -0.567 0.000 1.196 185 D CA 0.520 54.261 54.000 -0.432 0.000 0.812 185 D CB -0.231 40.206 40.800 -0.606 0.000 1.191 185 D HN 0.047 nan 8.370 nan 0.000 0.531 186 G N 0.074 108.748 108.800 -0.209 0.000 2.189 186 G HA2 -0.298 3.662 3.960 0.001 0.000 0.267 186 G HA3 -0.298 3.662 3.960 0.001 0.000 0.267 186 G C 0.040 174.964 174.900 0.040 0.000 0.975 186 G CA 0.229 45.288 45.100 -0.068 0.000 0.644 186 G HN 0.410 nan 8.290 nan 0.000 0.537 187 F N 0.548 120.545 119.950 0.078 0.000 2.443 187 F HA 0.487 5.014 4.527 0.001 0.000 0.353 187 F C 1.316 177.160 175.800 0.074 0.000 1.101 187 F CA -1.072 56.948 58.000 0.033 0.000 1.226 187 F CB 0.699 39.702 39.000 0.004 0.000 1.140 187 F HN -0.128 nan 8.300 nan 0.000 0.557 188 L N 4.683 126.027 121.223 0.203 0.000 2.369 188 L HA 0.208 4.548 4.340 0.001 0.000 0.279 188 L C -0.446 176.398 176.870 -0.045 0.000 1.108 188 L CA -0.456 54.436 54.840 0.087 0.000 0.852 188 L CB 0.399 42.386 42.059 -0.119 0.000 1.169 188 L HN 0.337 nan 8.230 nan 0.000 0.452 189 V N 2.519 122.465 119.914 0.053 0.000 2.370 189 V HA 0.135 4.255 4.120 0.001 0.000 0.279 189 V C 0.043 176.154 176.094 0.027 0.000 1.029 189 V CA -0.712 61.594 62.300 0.010 0.000 0.870 189 V CB 1.635 33.500 31.823 0.071 0.000 0.984 189 V HN 0.606 nan 8.190 nan 0.000 0.451 190 D N 4.041 124.411 120.400 -0.049 0.000 2.383 190 D HA 0.096 4.736 4.640 0.001 0.000 0.252 190 D C 0.866 177.262 176.300 0.160 0.000 1.166 190 D CA 0.093 54.174 54.000 0.134 0.000 0.879 190 D CB 1.319 42.162 40.800 0.072 0.000 1.164 190 D HN 0.432 nan 8.370 nan 0.000 0.462 191 Q N 2.653 122.585 119.800 0.220 0.000 2.392 191 Q HA 0.187 4.528 4.340 0.001 0.000 0.203 191 Q C 1.348 177.405 176.000 0.094 0.000 0.917 191 Q CA 0.685 56.562 55.803 0.124 0.000 0.939 191 Q CB 1.010 29.816 28.738 0.113 0.000 1.063 191 Q HN 0.839 nan 8.270 nan 0.000 0.516 192 G N -0.068 108.809 108.800 0.128 0.000 2.307 192 G HA2 -0.243 3.718 3.960 0.001 0.000 0.210 192 G HA3 -0.243 3.718 3.960 0.001 0.000 0.210 192 G C 0.184 175.144 174.900 0.101 0.000 1.005 192 G CA 0.011 45.166 45.100 0.091 0.000 0.634 192 G HN 0.184 nan 8.290 nan 0.000 0.496 193 V N 2.873 122.858 119.914 0.119 0.000 2.397 193 V HA 0.652 4.772 4.120 0.001 0.000 0.262 193 V C 0.474 176.642 176.094 0.123 0.000 1.047 193 V CA 0.429 62.809 62.300 0.134 0.000 1.003 193 V CB 1.251 33.182 31.823 0.180 0.000 1.037 193 V HN 0.453 nan 8.190 nan 0.000 0.480 194 M N 5.139 124.797 119.600 0.096 0.000 2.165 194 M HA 0.718 5.198 4.480 0.001 0.000 0.283 194 M C -0.845 175.461 176.300 0.011 0.000 0.978 194 M CA -0.377 54.949 55.300 0.043 0.000 0.948 194 M CB 1.850 34.513 32.600 0.105 0.000 1.599 194 M HN 0.676 nan 8.290 nan 0.000 0.450 195 A N 3.050 125.862 122.820 -0.012 0.000 2.371 195 A HA 0.748 5.069 4.320 0.001 0.000 0.311 195 A C 0.354 177.907 177.584 -0.051 0.000 1.068 195 A CA -0.334 51.691 52.037 -0.020 0.000 0.744 195 A CB 0.858 19.933 19.000 0.124 0.000 1.239 195 A HN 0.862 nan 8.150 nan 0.000 0.435 196 T N -1.988 112.402 114.554 -0.273 0.000 3.043 196 T HA 0.486 4.836 4.350 0.001 0.000 0.272 196 T C 0.329 174.393 174.700 -1.060 0.000 0.990 196 T CA 0.556 62.455 62.100 -0.336 0.000 0.897 196 T CB -0.743 68.022 68.868 -0.172 0.000 1.111 196 T HN 1.798 nan 8.240 nan 0.000 0.529 197 S N -0.570 114.194 115.700 -1.559 0.000 2.615 197 S HA 0.595 5.066 4.470 0.001 0.000 0.268 197 S C 0.154 173.987 174.600 -1.278 0.000 1.146 197 S CA -0.936 56.273 58.200 -1.651 0.000 0.818 197 S CB 1.993 64.779 63.200 -0.690 0.000 1.111 197 S HN -0.008 nan 8.310 nan 0.000 0.465 198 R N 0.983 121.119 120.500 -0.607 0.000 2.092 198 R HA 0.091 4.432 4.340 0.001 0.000 0.231 198 R C 2.108 178.354 176.300 -0.090 0.000 1.119 198 R CA 2.196 58.227 56.100 -0.115 0.000 0.970 198 R CB -0.835 29.518 30.300 0.089 0.000 0.864 198 R HN 0.878 nan 8.270 nan 0.000 0.440 199 E N -0.860 119.264 120.200 -0.128 0.000 2.077 199 E HA -0.155 4.195 4.350 0.001 0.000 0.193 199 E C 1.413 177.971 176.600 -0.069 0.000 0.989 199 E CA 1.978 58.336 56.400 -0.070 0.000 0.800 199 E CB -0.112 29.546 29.700 -0.071 0.000 0.746 199 E HN 0.506 nan 8.360 nan 0.000 0.452 200 T N -0.629 113.839 114.554 -0.144 0.000 2.915 200 T HA -0.142 4.208 4.350 0.001 0.000 0.269 200 T C 1.848 176.526 174.700 -0.037 0.000 1.071 200 T CA 0.963 63.001 62.100 -0.103 0.000 1.132 200 T CB -0.244 68.530 68.868 -0.158 0.000 0.878 200 T HN 0.169 nan 8.240 nan 0.000 0.479 201 L N 1.077 122.277 121.223 -0.038 0.000 2.027 201 L HA 0.053 4.394 4.340 0.001 0.000 0.206 201 L C 2.588 179.589 176.870 0.218 0.000 1.074 201 L CA 1.786 56.699 54.840 0.122 0.000 0.745 201 L CB -0.635 41.541 42.059 0.195 0.000 0.898 201 L HN 0.041 nan 8.230 nan 0.000 0.433 202 E N -0.024 120.289 120.200 0.188 0.000 2.051 202 E HA -0.175 4.175 4.350 0.001 0.000 0.192 202 E C 2.287 178.977 176.600 0.150 0.000 0.991 202 E CA 1.328 57.858 56.400 0.216 0.000 0.799 202 E CB -0.291 29.505 29.700 0.160 0.000 0.748 202 E HN 0.418 nan 8.360 nan 0.000 0.449 203 I N 1.426 122.046 120.570 0.084 0.000 2.142 203 I HA -0.239 3.932 4.170 0.001 0.000 0.240 203 I C 2.593 178.736 176.117 0.045 0.000 1.078 203 I CA 1.613 62.941 61.300 0.047 0.000 1.343 203 I CB -1.680 36.331 38.000 0.018 0.000 1.046 203 I HN 0.066 nan 8.210 nan 0.000 0.405 204 S N 0.303 116.040 115.700 0.062 0.000 2.402 204 S HA -0.249 4.222 4.470 0.001 0.000 0.229 204 S C 2.196 176.836 174.600 0.066 0.000 1.021 204 S CA 0.855 59.089 58.200 0.057 0.000 0.974 204 S CB -1.188 62.052 63.200 0.067 0.000 0.800 204 S HN 0.465 nan 8.310 nan 0.000 0.484 205 Y N 2.861 123.149 120.300 -0.020 0.000 2.097 205 Y HA -0.082 4.468 4.550 0.000 0.000 0.282 205 Y C 2.528 178.362 175.900 -0.111 0.000 1.152 205 Y CA 1.808 59.852 58.100 -0.095 0.000 1.136 205 Y CB -0.517 37.795 38.460 -0.246 0.000 0.975 205 Y HN 0.136 nan 8.280 nan 0.000 0.498 206 R N 0.035 120.412 120.500 -0.204 0.000 2.083 206 R HA -0.196 4.144 4.340 0.001 0.000 0.237 206 R C 1.982 178.157 176.300 -0.208 0.000 1.137 206 R CA 1.601 57.548 56.100 -0.256 0.000 0.951 206 R CB -0.487 29.770 30.300 -0.071 0.000 0.851 206 R HN 0.371 nan 8.270 nan 0.000 0.434 207 N N 0.592 119.222 118.700 -0.116 0.000 2.094 207 N HA -0.184 4.557 4.740 0.001 0.000 0.191 207 N C 1.604 177.051 175.510 -0.106 0.000 1.023 207 N CA 1.786 54.786 53.050 -0.083 0.000 0.857 207 N CB -0.416 38.049 38.487 -0.038 0.000 1.013 207 N HN 0.272 nan 8.380 nan 0.000 0.426 208 A N 0.871 123.612 122.820 -0.131 0.000 1.897 208 A HA -0.038 4.282 4.320 0.001 0.000 0.215 208 A C 2.044 179.522 177.584 -0.176 0.000 1.181 208 A CA 0.814 52.780 52.037 -0.118 0.000 0.620 208 A CB -0.376 18.578 19.000 -0.077 0.000 0.821 208 A HN 0.103 nan 8.150 nan 0.000 0.443 209 I N 0.362 120.751 120.570 -0.301 0.000 2.226 209 I HA -0.244 3.926 4.170 0.001 0.000 0.245 209 I C 2.918 178.934 176.117 -0.167 0.000 1.100 209 I CA 1.397 62.530 61.300 -0.278 0.000 1.374 209 I CB -1.727 36.045 38.000 -0.379 0.000 1.057 209 I HN 0.353 nan 8.210 nan 0.000 0.413 210 A N 0.741 123.470 122.820 -0.151 0.000 1.902 210 A HA -0.255 4.065 4.320 0.001 0.000 0.217 210 A C 2.479 180.015 177.584 -0.080 0.000 1.181 210 A CA 2.069 54.047 52.037 -0.098 0.000 0.623 210 A CB -0.585 18.364 19.000 -0.084 0.000 0.818 210 A HN 0.322 nan 8.150 nan 0.000 0.443 211 R N -0.719 119.734 120.500 -0.079 0.000 2.075 211 R HA -0.037 4.304 4.340 0.001 0.000 0.232 211 R C 1.690 177.952 176.300 -0.063 0.000 1.126 211 R CA 1.294 57.358 56.100 -0.060 0.000 0.963 211 R CB -0.731 29.540 30.300 -0.049 0.000 0.858 211 R HN 0.357 nan 8.270 nan 0.000 0.435 212 L N 0.291 121.465 121.223 -0.082 0.000 2.131 212 L HA -0.008 4.332 4.340 0.001 0.000 0.210 212 L C 1.866 178.688 176.870 -0.080 0.000 1.092 212 L CA 1.690 56.479 54.840 -0.086 0.000 0.759 212 L CB -0.755 41.231 42.059 -0.121 0.000 0.903 212 L HN 0.135 nan 8.230 nan 0.000 0.435 213 S N -0.921 114.731 115.700 -0.079 0.000 2.607 213 S HA 0.147 4.617 4.470 0.001 0.000 0.224 213 S C 0.989 175.551 174.600 -0.064 0.000 0.969 213 S CA -0.010 58.149 58.200 -0.069 0.000 0.927 213 S CB -0.259 62.903 63.200 -0.065 0.000 0.772 213 S HN 0.235 nan 8.310 nan 0.000 0.533 214 I N 3.121 123.657 120.570 -0.057 0.000 2.311 214 I HA 0.130 4.300 4.170 0.001 0.000 0.297 214 I C -0.247 175.844 176.117 -0.043 0.000 1.131 214 I CA -0.093 61.178 61.300 -0.048 0.000 1.289 214 I CB 0.091 38.067 38.000 -0.041 0.000 1.446 214 I HN 0.039 nan 8.210 nan 0.000 0.524 215 L N 5.307 126.504 121.223 -0.043 0.000 2.395 215 L HA 0.255 4.595 4.340 0.001 0.000 0.269 215 L C 0.430 177.283 176.870 -0.028 0.000 1.133 215 L CA -0.686 54.133 54.840 -0.036 0.000 0.812 215 L CB 0.414 42.451 42.059 -0.036 0.000 1.125 215 L HN 0.468 nan 8.230 nan 0.000 0.452 216 D N 1.937 122.323 120.400 -0.024 0.000 2.425 216 D HA -0.024 4.616 4.640 0.001 0.000 0.247 216 D C 0.832 177.123 176.300 -0.016 0.000 1.147 216 D CA 0.181 54.171 54.000 -0.018 0.000 0.879 216 D CB 1.276 42.067 40.800 -0.015 0.000 1.179 216 D HN 0.574 nan 8.370 nan 0.000 0.456 217 E N 1.133 121.324 120.200 -0.014 0.000 2.209 217 E HA -0.208 4.142 4.350 0.001 0.000 0.196 217 E C 1.694 178.289 176.600 -0.008 0.000 0.993 217 E CA 0.818 57.211 56.400 -0.011 0.000 0.819 217 E CB 0.173 29.867 29.700 -0.010 0.000 0.745 217 E HN 0.532 nan 8.360 nan 0.000 0.477 218 E N 0.444 120.640 120.200 -0.007 0.000 2.482 218 E HA -0.118 4.232 4.350 0.001 0.000 0.196 218 E C 0.430 177.028 176.600 -0.004 0.000 1.047 218 E CA 0.707 57.104 56.400 -0.004 0.000 0.869 218 E CB -0.106 29.592 29.700 -0.004 0.000 0.836 218 E HN 0.325 nan 8.360 nan 0.000 0.520 219 N N 0.315 119.012 118.700 -0.006 0.000 2.187 219 N HA 0.265 5.005 4.740 0.001 0.000 0.212 219 N C -0.308 175.201 175.510 -0.003 0.000 1.152 219 N CA -0.253 52.794 53.050 -0.005 0.000 0.872 219 N CB 0.786 39.267 38.487 -0.009 0.000 1.025 219 N HN 0.059 nan 8.380 nan 0.000 0.514 220 I N 1.728 122.296 120.570 -0.003 0.000 2.365 220 I HA 0.190 4.361 4.170 0.001 0.000 0.291 220 I C 0.111 176.232 176.117 0.006 0.000 1.004 220 I CA -0.493 60.806 61.300 -0.002 0.000 1.311 220 I CB 1.052 39.047 38.000 -0.009 0.000 1.401 220 I HN -0.091 nan 8.210 nan 0.000 0.491 221 L N 0.000 121.231 121.223 0.013 0.000 2.949 221 L HA 0.000 4.340 4.340 0.001 0.000 0.249 221 L CA 0.000 54.852 54.840 0.019 0.000 0.813 221 L CB 0.000 42.077 42.059 0.029 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502