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 3e3i_1_J DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXXX XHQTPHYLWI 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 RLSIL 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 D N 1.602 122.016 120.400 0.022 0.000 2.178 2 D HA -0.076 4.563 4.640 -0.001 0.000 0.201 2 D C 1.338 177.655 176.300 0.028 0.000 0.980 2 D CA 1.384 55.399 54.000 0.024 0.000 0.842 2 D CB 0.285 41.094 40.800 0.015 0.000 0.948 2 D HN 0.438 nan 8.370 nan 0.000 0.472 3 K N 0.304 120.716 120.400 0.020 0.000 2.063 3 K HA -0.101 4.218 4.320 -0.001 0.000 0.208 3 K C 2.012 178.624 176.600 0.020 0.000 1.048 3 K CA 0.635 56.929 56.287 0.012 0.000 0.928 3 K CB -0.057 32.444 32.500 0.001 0.000 0.713 3 K HN 0.219 nan 8.250 nan 0.000 0.442 4 I N 1.639 122.233 120.570 0.040 0.000 2.286 4 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 4 I C 2.096 178.309 176.117 0.159 0.000 1.104 4 I CA 1.153 62.495 61.300 0.070 0.000 1.397 4 I CB -0.758 37.302 38.000 0.100 0.000 1.072 4 I HN 0.156 nan 8.210 nan 0.000 0.417 5 K N 0.443 120.929 120.400 0.144 0.000 2.044 5 K HA -0.285 4.035 4.320 -0.001 0.000 0.210 5 K C 2.105 178.790 176.600 0.143 0.000 1.049 5 K CA 1.788 58.166 56.287 0.153 0.000 0.927 5 K CB -0.245 32.300 32.500 0.075 0.000 0.713 5 K HN 0.154 nan 8.250 nan 0.000 0.443 6 Q N 1.438 121.289 119.800 0.084 0.000 2.124 6 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 6 Q C 1.905 177.940 176.000 0.059 0.000 0.977 6 Q CA 1.275 57.115 55.803 0.061 0.000 0.850 6 Q CB -0.282 28.475 28.738 0.031 0.000 0.901 6 Q HN 0.358 nan 8.270 nan 0.000 0.429 7 L N -0.820 120.418 121.223 0.026 0.000 2.012 7 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 7 L C 1.849 178.692 176.870 -0.045 0.000 1.073 7 L CA 1.357 56.165 54.840 -0.054 0.000 0.748 7 L CB -0.291 41.681 42.059 -0.144 0.000 0.891 7 L HN 0.263 nan 8.230 nan 0.000 0.431 8 F N -0.080 119.894 119.950 0.041 0.000 2.134 8 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 8 F C 2.574 178.435 175.800 0.103 0.000 1.097 8 F CA 1.363 59.405 58.000 0.070 0.000 1.264 8 F CB -0.976 38.054 39.000 0.050 0.000 1.001 8 F HN 0.171 nan 8.300 nan 0.000 0.479 9 A N 0.299 123.272 122.820 0.255 0.000 1.883 9 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 9 A C 2.134 179.834 177.584 0.194 0.000 1.186 9 A CA 2.126 54.271 52.037 0.180 0.000 0.624 9 A CB -0.946 18.116 19.000 0.105 0.000 0.822 9 A HN 0.374 nan 8.150 nan 0.000 0.444 10 N N 0.367 119.150 118.700 0.138 0.000 2.094 10 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 10 N C 1.703 177.323 175.510 0.184 0.000 1.023 10 N CA 1.542 54.663 53.050 0.117 0.000 0.857 10 N CB -0.679 37.829 38.487 0.035 0.000 1.013 10 N HN 0.742 nan 8.380 nan 0.000 0.426 11 N N -0.315 118.499 118.700 0.190 0.000 2.080 11 N HA -0.188 4.551 4.740 -0.001 0.000 0.189 11 N C 1.848 177.577 175.510 0.365 0.000 1.036 11 N CA 0.783 53.996 53.050 0.271 0.000 0.846 11 N CB -0.273 38.320 38.487 0.176 0.000 1.015 11 N HN 0.259 nan 8.380 nan 0.000 0.423 12 Y N 1.622 122.051 120.300 0.215 0.000 2.128 12 Y HA -0.237 4.313 4.550 -0.001 0.000 0.284 12 Y C 3.080 179.053 175.900 0.121 0.000 1.154 12 Y CA 2.262 60.456 58.100 0.156 0.000 1.149 12 Y CB -0.673 37.865 38.460 0.130 0.000 0.976 12 Y HN 0.094 nan 8.280 nan 0.000 0.505 13 S N -0.473 115.439 115.700 0.352 0.000 2.359 13 S HA -0.293 4.176 4.470 -0.001 0.000 0.224 13 S C 1.819 176.513 174.600 0.156 0.000 1.035 13 S CA 1.775 60.118 58.200 0.239 0.000 1.018 13 S CB -0.927 62.400 63.200 0.210 0.000 0.876 13 S HN 0.736 nan 8.310 nan 0.000 0.448 14 W N 1.967 123.276 121.300 0.016 0.000 2.378 14 W HA 0.078 4.737 4.660 -0.001 0.000 0.313 14 W C 2.440 178.929 176.519 -0.050 0.000 1.197 14 W CA 1.634 58.969 57.345 -0.016 0.000 1.304 14 W CB -0.992 28.460 29.460 -0.014 0.000 1.148 14 W HN 0.314 nan 8.180 nan 0.000 0.494 15 A N 0.087 122.702 122.820 -0.343 0.000 1.902 15 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 15 A C 1.929 179.204 177.584 -0.515 0.000 1.181 15 A CA 2.103 53.720 52.037 -0.700 0.000 0.623 15 A CB -1.096 17.707 19.000 -0.329 0.000 0.818 15 A HN 0.471 nan 8.150 nan 0.000 0.443 16 Q N -0.001 119.544 119.800 -0.426 0.000 2.084 16 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 16 Q C 2.185 178.037 176.000 -0.247 0.000 0.978 16 Q CA 2.127 57.702 55.803 -0.380 0.000 0.844 16 Q CB -0.362 28.107 28.738 -0.448 0.000 0.898 16 Q HN 0.655 nan 8.270 nan 0.000 0.426 17 R N -0.974 119.404 120.500 -0.202 0.000 2.105 17 R HA -0.174 4.166 4.340 -0.001 0.000 0.239 17 R C 2.001 178.172 176.300 -0.215 0.000 1.135 17 R CA 1.757 57.766 56.100 -0.152 0.000 0.967 17 R CB -0.229 30.020 30.300 -0.084 0.000 0.861 17 R HN 0.309 nan 8.270 nan 0.000 0.442 18 M N 1.058 120.432 119.600 -0.376 0.000 2.117 18 M HA -0.142 4.337 4.480 -0.001 0.000 0.262 18 M C 2.088 178.228 176.300 -0.266 0.000 1.065 18 M CA 1.782 56.845 55.300 -0.394 0.000 1.114 18 M CB -0.195 31.984 32.600 -0.701 0.000 1.361 18 M HN 0.074 nan 8.290 nan 0.000 0.408 19 K N 0.085 120.327 120.400 -0.264 0.000 1.973 19 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 19 K C 1.819 178.341 176.600 -0.130 0.000 1.045 19 K CA 1.930 58.105 56.287 -0.187 0.000 0.937 19 K CB -0.456 31.929 32.500 -0.191 0.000 0.721 19 K HN 0.553 nan 8.250 nan 0.000 0.438 20 E N 0.629 120.758 120.200 -0.118 0.000 2.160 20 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 20 E C 0.811 177.370 176.600 -0.068 0.000 0.991 20 E CA 0.879 57.232 56.400 -0.079 0.000 0.810 20 E CB -0.142 29.520 29.700 -0.064 0.000 0.742 20 E HN 0.438 nan 8.360 nan 0.000 0.466 33 Q N 0.596 120.451 119.800 0.092 0.000 2.187 33 Q HA 0.045 4.384 4.340 -0.001 0.000 0.199 33 Q C -0.032 175.985 176.000 0.029 0.000 0.957 33 Q CA 0.975 56.816 55.803 0.062 0.000 0.857 33 Q CB 0.674 29.429 28.738 0.029 0.000 0.929 33 Q HN 0.184 nan 8.270 nan 0.000 0.453 34 T N 3.286 117.826 114.554 -0.024 0.000 2.772 34 T HA 0.385 4.735 4.350 -0.001 0.000 0.288 34 T C -2.601 171.954 174.700 -0.241 0.000 0.994 34 T CA -1.555 60.457 62.100 -0.147 0.000 0.951 34 T CB 1.647 70.381 68.868 -0.223 0.000 0.933 34 T HN 0.118 nan 8.240 nan 0.000 0.447 35 P HA 0.278 nan 4.420 nan 0.000 0.272 35 P C -0.099 177.026 177.300 -0.292 0.000 1.230 35 P CA -0.283 62.792 63.100 -0.041 0.000 0.788 35 P CB 0.755 32.550 31.700 0.158 0.000 0.949 36 H N -1.751 117.390 119.070 0.118 0.000 2.893 36 H HA 0.284 4.840 4.556 -0.001 0.000 0.270 36 H C -0.500 174.697 175.328 -0.218 0.000 1.095 36 H CA 0.203 56.183 56.048 -0.115 0.000 1.186 36 H CB 0.010 29.624 29.762 -0.247 0.000 1.562 36 H HN 0.366 nan 8.280 nan 0.000 0.536 37 Y N 0.245 120.714 120.300 0.282 0.000 2.457 37 Y HA 0.314 4.864 4.550 -0.001 0.000 0.343 37 Y C -1.004 175.081 175.900 0.309 0.000 0.994 37 Y CA -1.498 56.785 58.100 0.306 0.000 1.031 37 Y CB 1.875 40.529 38.460 0.323 0.000 1.246 37 Y HN -0.124 nan 8.280 nan 0.000 0.449 38 L N 4.053 125.540 121.223 0.440 0.000 2.264 38 L HA 0.396 4.735 4.340 -0.001 0.000 0.289 38 L C -1.266 175.834 176.870 0.383 0.000 1.044 38 L CA -0.803 54.286 54.840 0.415 0.000 0.807 38 L CB 0.539 42.790 42.059 0.320 0.000 1.192 38 L HN 0.787 nan 8.230 nan 0.000 0.425 39 W N 8.539 129.940 121.300 0.169 0.000 2.296 39 W HA 0.435 5.095 4.660 -0.002 0.000 0.316 39 W C -1.405 175.167 176.519 0.089 0.000 1.022 39 W CA -0.845 56.558 57.345 0.096 0.000 1.324 39 W CB 1.226 30.728 29.460 0.070 0.000 1.227 39 W HN 0.427 nan 8.180 nan 0.000 0.409 40 I N 6.498 127.026 120.570 -0.069 0.000 2.312 40 I HA 0.521 4.690 4.170 -0.001 0.000 0.290 40 I C 0.306 176.335 176.117 -0.146 0.000 1.008 40 I CA -0.133 61.165 61.300 -0.004 0.000 1.226 40 I CB 0.783 38.802 38.000 0.031 0.000 1.371 40 I HN 0.404 nan 8.210 nan 0.000 0.468 41 A N 5.168 127.985 122.820 -0.005 0.000 2.529 41 A HA 0.585 4.904 4.320 -0.001 0.000 0.296 41 A C -1.290 176.345 177.584 0.086 0.000 1.205 41 A CA -0.509 51.553 52.037 0.042 0.000 0.671 41 A CB 1.346 20.487 19.000 0.234 0.000 1.301 41 A HN 0.674 nan 8.150 nan 0.000 0.450 42 C N -0.048 119.340 119.300 0.146 0.000 2.463 42 C HA 0.541 5.000 4.460 -0.001 0.000 0.380 42 C C 1.953 176.985 174.990 0.069 0.000 1.264 42 C CA 0.359 59.458 59.018 0.135 0.000 2.161 42 C CB 0.452 28.356 27.740 0.273 0.000 2.515 42 C HN 0.812 nan 8.230 nan 0.000 0.565 43 S N 2.462 118.178 115.700 0.027 0.000 2.440 43 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 43 S C 1.403 176.000 174.600 -0.005 0.000 1.010 43 S CA 1.471 59.660 58.200 -0.018 0.000 0.972 43 S CB -0.288 62.880 63.200 -0.053 0.000 0.774 43 S HN 0.837 nan 8.310 nan 0.000 0.501 44 D N 1.228 121.647 120.400 0.033 0.000 2.158 44 D HA -0.103 4.536 4.640 -0.001 0.000 0.197 44 D C 1.020 177.275 176.300 -0.076 0.000 0.995 44 D CA 1.126 55.124 54.000 -0.002 0.000 0.846 44 D CB -0.487 40.346 40.800 0.055 0.000 0.941 44 D HN 0.364 nan 8.370 nan 0.000 0.456 45 S N 0.050 115.698 115.700 -0.087 0.000 3.405 45 S HA -0.252 4.217 4.470 -0.001 0.000 0.373 45 S C 1.174 175.733 174.600 -0.069 0.000 0.939 45 S CA 0.144 58.312 58.200 -0.054 0.000 1.295 45 S CB -0.465 62.712 63.200 -0.038 0.000 0.919 45 S HN 0.165 nan 8.310 nan 0.000 0.535 46 R N 0.786 121.222 120.500 -0.107 0.000 2.060 46 R HA 0.101 4.440 4.340 -0.001 0.000 0.225 46 R C 0.959 177.268 176.300 0.016 0.000 1.155 46 R CA 1.610 57.688 56.100 -0.035 0.000 0.930 46 R CB -0.764 29.515 30.300 -0.036 0.000 0.829 46 R HN 0.471 nan 8.270 nan 0.000 0.433 47 V N 4.467 124.428 119.914 0.078 0.000 2.350 47 V HA 0.214 4.334 4.120 -0.001 0.000 0.276 47 V C -2.146 173.853 176.094 -0.159 0.000 1.028 47 V CA -1.937 60.297 62.300 -0.109 0.000 0.860 47 V CB 1.316 32.961 31.823 -0.296 0.000 0.990 47 V HN 0.132 nan 8.190 nan 0.000 0.453 48 P HA 0.101 nan 4.420 nan 0.000 0.268 48 P C 0.693 177.820 177.300 -0.289 0.000 1.208 48 P CA 0.029 63.018 63.100 -0.184 0.000 0.777 48 P CB 0.791 32.382 31.700 -0.182 0.000 0.875 49 A N 2.530 125.114 122.820 -0.392 0.000 1.933 49 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 49 A C 1.807 179.012 177.584 -0.632 0.000 1.175 49 A CA 1.666 53.239 52.037 -0.774 0.000 0.628 49 A CB -1.005 17.143 19.000 -1.420 0.000 0.814 49 A HN 0.551 nan 8.150 nan 0.000 0.444 50 E N -0.242 119.699 120.200 -0.431 0.000 2.106 50 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 50 E C 1.965 178.401 176.600 -0.273 0.000 0.984 50 E CA 1.421 57.628 56.400 -0.322 0.000 0.806 50 E CB -0.148 29.410 29.700 -0.236 0.000 0.750 50 E HN 0.690 nan 8.360 nan 0.000 0.458 51 K N 0.408 120.650 120.400 -0.263 0.000 2.057 51 K HA -0.047 4.273 4.320 -0.001 0.000 0.206 51 K C 1.873 178.320 176.600 -0.256 0.000 1.050 51 K CA 0.796 56.945 56.287 -0.230 0.000 0.935 51 K CB -0.051 32.323 32.500 -0.210 0.000 0.715 51 K HN 0.059 nan 8.250 nan 0.000 0.439 52 L N 0.307 121.341 121.223 -0.315 0.000 2.083 52 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 52 L C 2.398 179.125 176.870 -0.239 0.000 1.083 52 L CA 1.808 56.468 54.840 -0.301 0.000 0.752 52 L CB -0.519 41.350 42.059 -0.316 0.000 0.899 52 L HN 0.438 nan 8.230 nan 0.000 0.433 53 T N -5.399 108.983 114.554 -0.286 0.000 3.014 53 T HA -0.014 4.336 4.350 -0.001 0.000 0.250 53 T C 1.030 175.611 174.700 -0.197 0.000 1.060 53 T CA 0.119 62.075 62.100 -0.240 0.000 1.040 53 T CB -0.351 68.308 68.868 -0.349 0.000 0.971 53 T HN 0.393 nan 8.240 nan 0.000 0.497 54 N N 0.935 119.517 118.700 -0.197 0.000 2.708 54 N HA -0.145 4.594 4.740 -0.001 0.000 0.251 54 N C -0.677 174.754 175.510 -0.132 0.000 1.017 54 N CA -0.209 52.751 53.050 -0.151 0.000 0.742 54 N CB -1.123 37.293 38.487 -0.119 0.000 0.943 54 N HN 0.542 nan 8.380 nan 0.000 0.539 55 L N 0.779 121.906 121.223 -0.160 0.000 2.468 55 L HA 0.230 4.569 4.340 -0.001 0.000 0.254 55 L C 0.848 177.646 176.870 -0.121 0.000 1.171 55 L CA -0.526 54.240 54.840 -0.123 0.000 0.809 55 L CB 0.504 42.476 42.059 -0.145 0.000 1.155 55 L HN 0.209 nan 8.230 nan 0.000 0.473 56 E N 1.352 121.474 120.200 -0.129 0.000 2.418 56 E HA 0.096 4.445 4.350 -0.001 0.000 0.261 56 E C -2.277 174.166 176.600 -0.262 0.000 1.070 56 E CA -1.120 55.123 56.400 -0.261 0.000 0.931 56 E CB -0.141 29.233 29.700 -0.543 0.000 0.954 56 E HN 0.246 nan 8.360 nan 0.000 0.439 57 P HA 0.040 nan 4.420 nan 0.000 0.266 57 P C 0.564 177.816 177.300 -0.080 0.000 1.195 57 P CA 0.876 63.906 63.100 -0.115 0.000 0.768 57 P CB 0.599 32.270 31.700 -0.048 0.000 0.838 58 G N 2.036 110.842 108.800 0.010 0.000 2.179 58 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 58 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 58 G C 1.010 175.996 174.900 0.144 0.000 0.977 58 G CA -0.121 45.035 45.100 0.094 0.000 0.641 58 G HN 0.509 nan 8.290 nan 0.000 0.533 59 E N -0.362 119.913 120.200 0.125 0.000 2.371 59 E HA 0.171 4.521 4.350 -0.001 0.000 0.194 59 E C 1.357 178.152 176.600 0.326 0.000 1.012 59 E CA 0.393 56.949 56.400 0.259 0.000 0.860 59 E CB 0.140 29.994 29.700 0.256 0.000 0.811 59 E HN 0.620 nan 8.360 nan 0.000 0.502 60 L N 0.769 122.117 121.223 0.208 0.000 2.309 60 L HA 0.311 4.650 4.340 -0.001 0.000 0.282 60 L C -0.299 176.762 176.870 0.318 0.000 1.036 60 L CA -0.801 54.185 54.840 0.245 0.000 0.806 60 L CB 0.905 42.993 42.059 0.047 0.000 1.220 60 L HN -0.148 nan 8.230 nan 0.000 0.429 61 F N 3.276 123.344 119.950 0.196 0.000 2.415 61 F HA 0.545 5.071 4.527 -0.001 0.000 0.348 61 F C -0.352 175.581 175.800 0.222 0.000 1.119 61 F CA -0.606 57.503 58.000 0.182 0.000 1.069 61 F CB 1.396 40.502 39.000 0.176 0.000 1.124 61 F HN -0.019 nan 8.300 nan 0.000 0.472 62 V N 5.724 125.536 119.914 -0.169 0.000 2.487 62 V HA 0.276 4.395 4.120 -0.001 0.000 0.298 62 V C -1.086 174.977 176.094 -0.050 0.000 1.028 62 V CA -0.779 61.525 62.300 0.007 0.000 0.860 62 V CB 1.508 33.343 31.823 0.020 0.000 0.991 62 V HN 0.718 nan 8.190 nan 0.000 0.427 63 H N 4.753 123.816 119.070 -0.012 0.000 2.495 63 H HA 0.739 5.294 4.556 -0.001 0.000 0.348 63 H C -0.476 174.882 175.328 0.049 0.000 1.113 63 H CA -0.615 55.424 56.048 -0.015 0.000 1.195 63 H CB 1.203 30.968 29.762 0.004 0.000 1.521 63 H HN 0.589 nan 8.280 nan 0.000 0.509 64 R N 3.598 123.751 120.500 -0.579 0.000 2.575 64 R HA 0.338 4.677 4.340 -0.001 0.000 0.293 64 R C -1.015 174.983 176.300 -0.503 0.000 0.983 64 R CA -1.004 54.868 56.100 -0.381 0.000 0.887 64 R CB 1.404 31.619 30.300 -0.142 0.000 1.184 64 R HN 0.902 nan 8.270 nan 0.000 0.445 65 N N -0.952 117.591 118.700 -0.261 0.000 2.972 65 N HA 0.241 4.980 4.740 -0.001 0.000 0.262 65 N C -1.243 174.287 175.510 0.033 0.000 1.478 65 N CA -0.873 52.101 53.050 -0.127 0.000 0.841 65 N CB 0.942 39.459 38.487 0.050 0.000 1.512 65 N HN 0.103 nan 8.380 nan 0.000 0.548 66 V N 0.510 120.449 119.914 0.042 0.000 2.446 66 V HA 0.450 4.570 4.120 -0.001 0.000 0.276 66 V C 1.006 177.294 176.094 0.324 0.000 1.030 66 V CA 0.574 62.956 62.300 0.136 0.000 1.033 66 V CB -0.535 31.305 31.823 0.029 0.000 0.993 66 V HN 1.198 nan 8.190 nan 0.000 0.477 67 A N 5.444 128.372 122.820 0.181 0.000 2.905 67 A HA -0.197 4.122 4.320 -0.001 0.000 0.260 67 A C 0.926 178.570 177.584 0.100 0.000 1.398 67 A CA 0.690 52.792 52.037 0.110 0.000 0.840 67 A CB -2.165 16.887 19.000 0.087 0.000 1.059 67 A HN 2.018 nan 8.150 nan 0.000 0.647 68 N N -1.862 116.916 118.700 0.130 0.000 2.705 68 N HA -0.234 4.506 4.740 -0.001 0.000 0.255 68 N C -0.285 175.265 175.510 0.067 0.000 1.008 68 N CA 1.563 54.667 53.050 0.090 0.000 0.742 68 N CB -1.545 36.967 38.487 0.041 0.000 0.906 68 N HN 0.921 nan 8.380 nan 0.000 0.541 69 Q N -0.018 119.852 119.800 0.117 0.000 2.222 69 Q HA 0.542 4.882 4.340 -0.001 0.000 0.252 69 Q C -0.111 175.890 176.000 0.002 0.000 0.926 69 Q CA -0.759 55.038 55.803 -0.011 0.000 0.899 69 Q CB 2.221 30.858 28.738 -0.169 0.000 1.250 69 Q HN 0.222 nan 8.270 nan 0.000 0.441 70 V N 4.104 123.957 119.914 -0.102 0.000 2.284 70 V HA 0.326 4.445 4.120 -0.001 0.000 0.274 70 V C -0.167 175.766 176.094 -0.267 0.000 1.023 70 V CA -0.337 61.893 62.300 -0.118 0.000 0.808 70 V CB 0.522 32.294 31.823 -0.086 0.000 1.035 70 V HN 0.632 nan 8.190 nan 0.000 0.445 71 I N 3.928 124.298 120.570 -0.333 0.000 2.396 71 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 71 I C 1.591 177.514 176.117 -0.323 0.000 0.999 71 I CA -0.577 60.394 61.300 -0.548 0.000 1.310 71 I CB 1.230 38.788 38.000 -0.737 0.000 1.404 71 I HN 0.610 nan 8.210 nan 0.000 0.496 72 H N 3.158 122.092 119.070 -0.227 0.000 2.390 72 H HA -0.112 4.443 4.556 -0.001 0.000 0.298 72 H C 1.487 176.745 175.328 -0.117 0.000 1.106 72 H CA 1.920 57.878 56.048 -0.150 0.000 1.297 72 H CB -0.303 29.392 29.762 -0.113 0.000 1.375 72 H HN 0.646 nan 8.280 nan 0.000 0.509 73 T N -1.613 112.955 114.554 0.024 0.000 3.266 73 T HA 0.092 4.441 4.350 -0.001 0.000 0.278 73 T C 0.026 174.762 174.700 0.060 0.000 1.010 73 T CA -0.502 61.623 62.100 0.041 0.000 0.909 73 T CB 0.021 68.937 68.868 0.080 0.000 1.122 73 T HN -0.009 nan 8.240 nan 0.000 0.536 74 D N 0.760 121.173 120.400 0.021 0.000 2.411 74 D HA 0.260 4.900 4.640 -0.001 0.000 0.225 74 D C 0.556 176.912 176.300 0.093 0.000 1.156 74 D CA -1.239 52.824 54.000 0.104 0.000 0.874 74 D CB -0.017 40.854 40.800 0.119 0.000 1.034 74 D HN 0.157 nan 8.370 nan 0.000 0.502 75 F N 3.349 123.323 119.950 0.040 0.000 2.202 75 F HA -0.208 4.318 4.527 -0.001 0.000 0.301 75 F C 2.077 177.876 175.800 -0.002 0.000 1.082 75 F CA 1.075 59.085 58.000 0.017 0.000 1.313 75 F CB 0.051 39.065 39.000 0.022 0.000 1.024 75 F HN 0.424 nan 8.300 nan 0.000 0.495 76 N N -0.011 118.817 118.700 0.213 0.000 2.051 76 N HA -0.227 4.512 4.740 -0.001 0.000 0.192 76 N C 2.261 177.710 175.510 -0.100 0.000 1.049 76 N CA 1.821 54.933 53.050 0.104 0.000 0.845 76 N CB -1.126 37.442 38.487 0.136 0.000 1.031 76 N HN 0.396 nan 8.380 nan 0.000 0.425 77 C N 1.150 120.331 119.300 -0.198 0.000 2.413 77 C HA -0.001 4.458 4.460 -0.001 0.000 0.276 77 C C 2.920 177.773 174.990 -0.227 0.000 1.236 77 C CA 0.465 59.229 59.018 -0.424 0.000 1.735 77 C CB -1.415 26.208 27.740 -0.196 0.000 2.031 77 C HN 0.505 nan 8.230 nan 0.000 0.474 78 L N 0.332 121.459 121.223 -0.159 0.000 2.083 78 L HA -0.121 4.218 4.340 -0.001 0.000 0.209 78 L C 2.784 179.563 176.870 -0.151 0.000 1.083 78 L CA 1.876 56.611 54.840 -0.174 0.000 0.752 78 L CB -0.946 40.965 42.059 -0.246 0.000 0.899 78 L HN 0.397 nan 8.230 nan 0.000 0.433 79 S N -0.400 115.225 115.700 -0.125 0.000 2.368 79 S HA -0.146 4.323 4.470 -0.001 0.000 0.225 79 S C 2.051 176.685 174.600 0.056 0.000 1.030 79 S CA 1.102 59.289 58.200 -0.022 0.000 0.999 79 S CB -0.154 63.094 63.200 0.081 0.000 0.844 79 S HN 0.167 nan 8.310 nan 0.000 0.459 80 V N 1.433 121.361 119.914 0.024 0.000 2.287 80 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 80 V C 2.313 178.538 176.094 0.219 0.000 1.053 80 V CA 1.612 64.001 62.300 0.148 0.000 1.027 80 V CB -0.780 31.028 31.823 -0.026 0.000 0.646 80 V HN 0.336 nan 8.190 nan 0.000 0.447 81 V N -0.305 119.647 119.914 0.063 0.000 2.295 81 V HA -0.295 3.824 4.120 -0.001 0.000 0.246 81 V C 2.508 178.613 176.094 0.017 0.000 1.049 81 V CA 2.287 64.608 62.300 0.035 0.000 1.024 81 V CB -0.685 31.108 31.823 -0.051 0.000 0.648 81 V HN 0.572 nan 8.190 nan 0.000 0.447 82 Q N -0.775 119.026 119.800 0.001 0.000 2.084 82 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 82 Q C 2.247 178.271 176.000 0.040 0.000 0.978 82 Q CA 2.203 57.997 55.803 -0.015 0.000 0.844 82 Q CB -0.360 28.355 28.738 -0.037 0.000 0.898 82 Q HN 0.739 nan 8.270 nan 0.000 0.426 83 Y N 0.733 121.020 120.300 -0.021 0.000 2.145 83 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 83 Y C 2.210 178.040 175.900 -0.118 0.000 1.145 83 Y CA 2.049 60.127 58.100 -0.036 0.000 1.148 83 Y CB -0.607 37.875 38.460 0.037 0.000 0.981 83 Y HN 0.188 nan 8.280 nan 0.000 0.507 84 A N -0.734 122.069 122.820 -0.029 0.000 1.908 84 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 84 A C 2.321 179.780 177.584 -0.208 0.000 1.181 84 A CA 2.386 54.301 52.037 -0.203 0.000 0.627 84 A CB -1.294 17.749 19.000 0.072 0.000 0.818 84 A HN 0.354 nan 8.150 nan 0.000 0.445 85 V N -0.033 119.803 119.914 -0.131 0.000 2.331 85 V HA -0.117 4.002 4.120 -0.001 0.000 0.242 85 V C 2.003 178.003 176.094 -0.157 0.000 1.034 85 V CA 2.059 64.276 62.300 -0.138 0.000 1.027 85 V CB -0.665 31.078 31.823 -0.133 0.000 0.667 85 V HN 0.463 nan 8.190 nan 0.000 0.457 86 D N -0.351 119.961 120.400 -0.146 0.000 2.213 86 D HA -0.032 4.607 4.640 -0.001 0.000 0.205 86 D C 1.918 178.115 176.300 -0.171 0.000 0.961 86 D CA 0.948 54.870 54.000 -0.131 0.000 0.853 86 D CB 0.235 40.982 40.800 -0.090 0.000 0.967 86 D HN 0.330 nan 8.370 nan 0.000 0.496 87 V N 0.245 119.995 119.914 -0.273 0.000 2.599 87 V HA 0.042 4.162 4.120 -0.001 0.000 0.237 87 V C 2.264 178.099 176.094 -0.433 0.000 1.081 87 V CA 0.399 62.480 62.300 -0.365 0.000 1.107 87 V CB -0.178 31.334 31.823 -0.519 0.000 0.808 87 V HN 0.079 nan 8.190 nan 0.000 0.486 88 L N 0.173 121.046 121.223 -0.584 0.000 2.478 88 L HA 0.086 4.425 4.340 -0.001 0.000 0.223 88 L C 0.819 177.502 176.870 -0.312 0.000 1.140 88 L CA 0.290 54.837 54.840 -0.490 0.000 0.842 88 L CB -0.377 41.303 42.059 -0.632 0.000 0.953 88 L HN 0.320 nan 8.230 nan 0.000 0.452 89 K N 0.197 120.445 120.400 -0.253 0.000 3.035 89 K HA -0.182 4.138 4.320 -0.001 0.000 0.262 89 K C -0.008 176.499 176.600 -0.155 0.000 1.024 89 K CA 0.728 56.912 56.287 -0.172 0.000 0.748 89 K CB -2.499 29.921 32.500 -0.133 0.000 1.247 89 K HN 0.359 nan 8.250 nan 0.000 0.482 90 I N 1.169 121.637 120.570 -0.170 0.000 2.710 90 I HA -0.098 4.072 4.170 -0.001 0.000 0.286 90 I C 1.616 177.663 176.117 -0.116 0.000 1.181 90 I CA 0.657 61.885 61.300 -0.121 0.000 1.430 90 I CB 0.345 38.303 38.000 -0.069 0.000 1.367 90 I HN 0.161 nan 8.210 nan 0.000 0.577 91 E N 4.302 124.390 120.200 -0.186 0.000 2.498 91 E HA 0.124 4.473 4.350 -0.001 0.000 0.203 91 E C -0.651 175.677 176.600 -0.453 0.000 1.013 91 E CA 0.146 56.349 56.400 -0.329 0.000 0.927 91 E CB 0.423 29.843 29.700 -0.466 0.000 1.012 91 E HN 0.493 nan 8.360 nan 0.000 0.482 92 H N 0.162 119.291 119.070 0.099 0.000 2.840 92 H HA 0.367 4.923 4.556 -0.001 0.000 0.340 92 H C -0.704 174.745 175.328 0.201 0.000 1.004 92 H CA -0.527 55.640 56.048 0.199 0.000 1.288 92 H CB 1.137 31.016 29.762 0.194 0.000 1.607 92 H HN -0.047 nan 8.280 nan 0.000 0.522 93 I N 4.732 125.480 120.570 0.298 0.000 2.362 93 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 93 I C -0.078 176.094 176.117 0.092 0.000 0.994 93 I CA -0.524 60.880 61.300 0.173 0.000 1.158 93 I CB 1.324 39.372 38.000 0.080 0.000 1.315 93 I HN 0.303 nan 8.210 nan 0.000 0.451 94 I N 7.205 127.738 120.570 -0.061 0.000 2.378 94 I HA 0.396 4.565 4.170 -0.001 0.000 0.291 94 I C -0.220 175.603 176.117 -0.490 0.000 0.992 94 I CA -0.262 60.777 61.300 -0.435 0.000 1.154 94 I CB 1.519 39.076 38.000 -0.739 0.000 1.315 94 I HN 0.378 nan 8.210 nan 0.000 0.448 95 I N 5.701 125.999 120.570 -0.453 0.000 2.331 95 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 95 I C -0.500 175.354 176.117 -0.439 0.000 0.998 95 I CA -0.342 60.738 61.300 -0.367 0.000 1.267 95 I CB 1.328 39.219 38.000 -0.182 0.000 1.386 95 I HN 0.551 nan 8.210 nan 0.000 0.476 96 C N 6.151 125.179 119.300 -0.453 0.000 2.316 96 C HA 0.768 5.227 4.460 -0.001 0.000 0.324 96 C C 0.666 175.650 174.990 -0.010 0.000 1.226 96 C CA -0.269 58.599 59.018 -0.250 0.000 1.450 96 C CB -0.279 27.192 27.740 -0.448 0.000 2.123 96 C HN 0.945 nan 8.230 nan 0.000 0.454 97 G N 3.362 112.182 108.800 0.034 0.000 2.522 97 G HA2 0.709 4.668 3.960 -0.001 0.000 0.304 97 G HA3 0.709 4.668 3.960 -0.001 0.000 0.304 97 G C -1.024 173.868 174.900 -0.013 0.000 1.210 97 G CA -0.258 44.849 45.100 0.012 0.000 0.960 97 G HN 1.068 nan 8.290 nan 0.000 0.497 98 H N -3.053 115.867 119.070 -0.250 0.000 3.046 98 H HA 0.637 5.192 4.556 -0.001 0.000 0.361 98 H C -0.009 175.129 175.328 -0.316 0.000 1.235 98 H CA -0.506 55.231 56.048 -0.519 0.000 1.146 98 H CB 0.825 30.082 29.762 -0.841 0.000 1.859 98 H HN 0.677 nan 8.280 nan 0.000 0.548 99 T N -0.361 114.018 114.554 -0.292 0.000 2.813 99 T HA 0.107 4.456 4.350 -0.001 0.000 0.297 99 T C 0.700 175.331 174.700 -0.116 0.000 1.036 99 T CA -0.105 61.875 62.100 -0.200 0.000 1.044 99 T CB 0.365 69.183 68.868 -0.083 0.000 0.993 99 T HN 1.034 nan 8.240 nan 0.000 0.535 100 N N -0.552 118.107 118.700 -0.068 0.000 2.725 100 N HA -0.204 4.535 4.740 -0.001 0.000 0.251 100 N C -0.492 175.048 175.510 0.050 0.000 1.031 100 N CA 0.193 53.314 53.050 0.120 0.000 0.720 100 N CB -1.168 37.407 38.487 0.147 0.000 0.930 100 N HN 0.835 nan 8.380 nan 0.000 0.543 101 C N 0.201 119.324 119.300 -0.295 0.000 2.464 101 C HA 0.448 4.907 4.460 -0.001 0.000 0.370 101 C C 2.227 177.166 174.990 -0.086 0.000 1.267 101 C CA 0.207 59.037 59.018 -0.314 0.000 1.781 101 C CB -0.273 27.094 27.740 -0.622 0.000 2.431 101 C HN 0.549 nan 8.230 nan 0.000 0.556 102 G N 4.378 113.247 108.800 0.115 0.000 2.448 102 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.219 102 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.219 102 G C 1.540 176.487 174.900 0.078 0.000 1.127 102 G CA 1.014 46.204 45.100 0.149 0.000 0.766 102 G HN 1.001 nan 8.290 nan 0.000 0.552 103 G N 1.201 110.023 108.800 0.036 0.000 2.421 103 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.216 103 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.216 103 G C 1.650 176.533 174.900 -0.029 0.000 1.171 103 G CA 0.844 45.966 45.100 0.038 0.000 0.775 103 G HN 0.294 nan 8.290 nan 0.000 0.543 104 I N 0.978 121.456 120.570 -0.153 0.000 2.179 104 I HA -0.127 4.042 4.170 -0.001 0.000 0.242 104 I C 2.507 178.476 176.117 -0.247 0.000 1.088 104 I CA 1.156 62.301 61.300 -0.259 0.000 1.357 104 I CB -1.339 36.409 38.000 -0.419 0.000 1.051 104 I HN 0.223 nan 8.210 nan 0.000 0.409 105 H N 0.844 119.852 119.070 -0.105 0.000 2.353 105 H HA -0.040 4.515 4.556 -0.001 0.000 0.300 105 H C 2.277 177.576 175.328 -0.048 0.000 1.090 105 H CA 1.591 57.586 56.048 -0.088 0.000 1.327 105 H CB -0.328 29.398 29.762 -0.061 0.000 1.383 105 H HN 0.306 nan 8.280 nan 0.000 0.508 106 A N 1.251 124.132 122.820 0.102 0.000 1.908 106 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 106 A C 2.721 180.347 177.584 0.071 0.000 1.181 106 A CA 1.879 53.965 52.037 0.081 0.000 0.627 106 A CB -0.848 18.201 19.000 0.081 0.000 0.818 106 A HN 0.442 nan 8.150 nan 0.000 0.445 107 A N -0.746 122.098 122.820 0.040 0.000 1.933 107 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 107 A C 2.200 179.837 177.584 0.090 0.000 1.175 107 A CA 1.796 53.862 52.037 0.048 0.000 0.628 107 A CB -0.490 18.507 19.000 -0.004 0.000 0.814 107 A HN 0.544 nan 8.150 nan 0.000 0.444 108 M N -0.457 119.134 119.600 -0.015 0.000 2.447 108 M HA 0.128 4.607 4.480 -0.001 0.000 0.264 108 M C 1.122 177.533 176.300 0.184 0.000 1.095 108 M CA 0.445 55.715 55.300 -0.050 0.000 1.125 108 M CB -0.193 32.184 32.600 -0.371 0.000 1.389 108 M HN 0.384 nan 8.290 nan 0.000 0.459 109 A N 0.319 123.217 122.820 0.130 0.000 2.322 109 A HA 0.078 4.397 4.320 -0.001 0.000 0.269 109 A C 0.540 178.209 177.584 0.142 0.000 1.094 109 A CA -0.380 51.732 52.037 0.126 0.000 0.807 109 A CB 0.280 19.330 19.000 0.084 0.000 1.047 109 A HN 0.186 nan 8.150 nan 0.000 0.487 110 D N 0.535 121.010 120.400 0.124 0.000 2.340 110 D HA 0.026 4.665 4.640 -0.001 0.000 0.220 110 D C -0.020 176.327 176.300 0.079 0.000 1.039 110 D CA 0.461 54.526 54.000 0.108 0.000 0.866 110 D CB 0.013 40.871 40.800 0.096 0.000 0.913 110 D HN 0.503 nan 8.370 nan 0.000 0.523 111 K N 1.239 121.681 120.400 0.071 0.000 2.412 111 K HA -0.007 4.312 4.320 -0.001 0.000 0.281 111 K C -0.023 176.612 176.600 0.058 0.000 1.027 111 K CA -0.231 56.089 56.287 0.056 0.000 0.989 111 K CB 0.696 33.225 32.500 0.049 0.000 0.935 111 K HN -0.081 nan 8.250 nan 0.000 0.475 112 D N 3.943 124.372 120.400 0.048 0.000 2.352 112 D HA 0.043 4.683 4.640 -0.001 0.000 0.245 112 D C 0.314 176.639 176.300 0.043 0.000 1.224 112 D CA -0.013 54.015 54.000 0.047 0.000 0.879 112 D CB 0.537 41.360 40.800 0.039 0.000 1.057 112 D HN 0.407 nan 8.370 nan 0.000 0.491 113 L N 2.992 124.244 121.223 0.048 0.000 2.607 113 L HA 0.333 4.672 4.340 -0.001 0.000 0.228 113 L C 1.533 178.427 176.870 0.040 0.000 1.123 113 L CA 0.136 55.002 54.840 0.043 0.000 0.890 113 L CB -0.344 41.744 42.059 0.049 0.000 1.103 113 L HN 0.681 nan 8.230 nan 0.000 0.468 114 G N 0.442 109.268 108.800 0.043 0.000 2.464 114 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.216 114 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.216 114 G C 0.170 175.100 174.900 0.051 0.000 1.186 114 G CA -0.040 45.083 45.100 0.039 0.000 1.010 114 G HN -0.038 nan 8.290 nan 0.000 0.585 115 L N 0.399 121.649 121.223 0.046 0.000 2.081 115 L HA 0.083 4.423 4.340 -0.001 0.000 0.212 115 L C 2.672 179.597 176.870 0.092 0.000 1.080 115 L CA 3.024 57.900 54.840 0.060 0.000 0.754 115 L CB -0.543 41.540 42.059 0.039 0.000 0.893 115 L HN 0.781 nan 8.230 nan 0.000 0.433 116 I N -0.150 120.467 120.570 0.080 0.000 2.454 116 I HA -0.274 3.896 4.170 -0.001 0.000 0.254 116 I C 1.952 178.174 176.117 0.176 0.000 1.156 116 I CA 1.287 62.660 61.300 0.122 0.000 1.433 116 I CB -0.601 37.443 38.000 0.073 0.000 1.082 116 I HN 0.370 nan 8.210 nan 0.000 0.432 117 N N 1.039 119.813 118.700 0.122 0.000 2.149 117 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 117 N C 1.557 177.135 175.510 0.114 0.000 1.019 117 N CA 1.585 54.701 53.050 0.109 0.000 0.857 117 N CB -0.379 38.155 38.487 0.079 0.000 0.997 117 N HN 0.456 nan 8.380 nan 0.000 0.426 118 N N -0.297 118.480 118.700 0.129 0.000 2.142 118 N HA -0.180 4.559 4.740 -0.001 0.000 0.186 118 N C 1.519 177.128 175.510 0.166 0.000 1.023 118 N CA 0.703 53.821 53.050 0.113 0.000 0.852 118 N CB -0.468 38.093 38.487 0.122 0.000 0.998 118 N HN 0.480 nan 8.380 nan 0.000 0.424 119 W N 2.185 123.522 121.300 0.063 0.000 2.358 119 W HA -0.055 4.605 4.660 -0.001 0.000 0.303 119 W C 1.324 177.921 176.519 0.129 0.000 1.208 119 W CA 0.740 58.157 57.345 0.118 0.000 1.274 119 W CB -0.085 29.423 29.460 0.081 0.000 1.138 119 W HN 0.018 nan 8.180 nan 0.000 0.515 120 L N 0.551 121.891 121.223 0.196 0.000 2.554 120 L HA -0.120 4.220 4.340 -0.001 0.000 0.226 120 L C 2.328 179.193 176.870 -0.008 0.000 1.137 120 L CA -0.003 54.885 54.840 0.080 0.000 0.863 120 L CB -0.651 41.488 42.059 0.134 0.000 0.985 120 L HN -0.058 nan 8.230 nan 0.000 0.451 121 L N -0.703 120.485 121.223 -0.057 0.000 2.191 121 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 121 L C 2.680 179.428 176.870 -0.204 0.000 1.103 121 L CA 0.873 55.635 54.840 -0.130 0.000 0.769 121 L CB -0.590 41.371 42.059 -0.164 0.000 0.908 121 L HN 0.411 nan 8.230 nan 0.000 0.438 122 H N -0.484 118.502 119.070 -0.140 0.000 2.387 122 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 122 H C 2.312 177.562 175.328 -0.130 0.000 1.090 122 H CA 1.289 57.236 56.048 -0.168 0.000 1.332 122 H CB 0.176 29.759 29.762 -0.299 0.000 1.386 122 H HN 0.252 nan 8.280 nan 0.000 0.516 123 I N 0.977 121.536 120.570 -0.018 0.000 2.252 123 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 123 I C 2.475 178.576 176.117 -0.027 0.000 1.102 123 I CA 0.919 62.201 61.300 -0.029 0.000 1.385 123 I CB -0.689 37.285 38.000 -0.044 0.000 1.064 123 I HN 0.173 nan 8.210 nan 0.000 0.414 124 R N 0.643 121.105 120.500 -0.065 0.000 2.081 124 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 124 R C 1.858 177.898 176.300 -0.434 0.000 1.131 124 R CA 1.479 57.441 56.100 -0.229 0.000 0.960 124 R CB -0.241 29.934 30.300 -0.209 0.000 0.856 124 R HN 0.375 nan 8.270 nan 0.000 0.436 125 D N 0.634 120.943 120.400 -0.151 0.000 2.149 125 D HA -0.147 4.493 4.640 -0.001 0.000 0.198 125 D C 1.869 178.196 176.300 0.044 0.000 0.990 125 D CA 1.135 55.130 54.000 -0.008 0.000 0.839 125 D CB -0.139 40.686 40.800 0.042 0.000 0.948 125 D HN 0.239 nan 8.370 nan 0.000 0.460 126 I N -0.101 120.506 120.570 0.062 0.000 2.252 126 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 126 I C 2.318 178.583 176.117 0.247 0.000 1.102 126 I CA 0.481 61.885 61.300 0.174 0.000 1.385 126 I CB -0.119 37.961 38.000 0.133 0.000 1.064 126 I HN 0.110 nan 8.210 nan 0.000 0.414 127 W N 2.082 123.297 121.300 -0.140 0.000 2.318 127 W HA -0.275 4.384 4.660 -0.001 0.000 0.313 127 W C 2.115 178.596 176.519 -0.064 0.000 1.221 127 W CA 1.569 58.803 57.345 -0.186 0.000 1.266 127 W CB -0.891 28.331 29.460 -0.398 0.000 1.150 127 W HN 0.104 nan 8.180 nan 0.000 0.496 128 F N 0.872 120.859 119.950 0.062 0.000 2.259 128 F HA -0.035 4.491 4.527 -0.001 0.000 0.298 128 F C 2.420 178.202 175.800 -0.031 0.000 1.088 128 F CA 1.558 59.498 58.000 -0.100 0.000 1.358 128 F CB -1.531 37.379 39.000 -0.150 0.000 1.040 128 F HN -0.073 nan 8.300 nan 0.000 0.505 129 K N -0.355 120.139 120.400 0.158 0.000 2.147 129 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 129 K C 0.827 177.303 176.600 -0.205 0.000 1.049 129 K CA 1.423 57.705 56.287 -0.008 0.000 0.936 129 K CB -0.152 32.327 32.500 -0.035 0.000 0.722 129 K HN 0.305 nan 8.250 nan 0.000 0.446 130 H N -1.280 117.795 119.070 0.007 0.000 2.472 130 H HA 0.140 4.695 4.556 -0.001 0.000 0.287 130 H C 1.183 176.188 175.328 -0.539 0.000 1.112 130 H CA 0.240 56.069 56.048 -0.364 0.000 1.021 130 H CB 0.989 30.686 29.762 -0.109 0.000 1.635 130 H HN 0.371 nan 8.280 nan 0.000 0.559 131 G N 1.112 109.784 108.800 -0.214 0.000 2.432 131 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 131 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 131 G C 1.593 176.468 174.900 -0.041 0.000 1.135 131 G CA 0.578 45.680 45.100 0.004 0.000 0.767 131 G HN 0.545 nan 8.290 nan 0.000 0.550 132 H N 0.372 119.515 119.070 0.122 0.000 2.252 132 H HA -0.131 4.424 4.556 -0.002 0.000 0.292 132 H C 2.471 177.860 175.328 0.102 0.000 1.082 132 H CA 1.324 57.425 56.048 0.088 0.000 1.229 132 H CB -1.075 28.723 29.762 0.060 0.000 1.353 132 H HN 0.351 nan 8.280 nan 0.000 0.488 133 L N 0.550 121.805 121.223 0.054 0.000 2.056 133 L HA -0.087 4.253 4.340 -0.001 0.000 0.207 133 L C 2.590 179.496 176.870 0.061 0.000 1.078 133 L CA 1.024 55.939 54.840 0.125 0.000 0.749 133 L CB -0.236 41.916 42.059 0.156 0.000 0.901 133 L HN 0.150 nan 8.230 nan 0.000 0.433 134 L N -0.373 120.874 121.223 0.041 0.000 2.240 134 L HA -0.025 4.315 4.340 -0.001 0.000 0.211 134 L C 2.513 179.468 176.870 0.140 0.000 1.106 134 L CA 0.834 55.726 54.840 0.086 0.000 0.793 134 L CB -0.829 41.323 42.059 0.154 0.000 0.927 134 L HN 0.374 nan 8.230 nan 0.000 0.446 135 G N -0.229 108.665 108.800 0.156 0.000 2.534 135 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 135 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 135 G C 1.464 176.425 174.900 0.102 0.000 1.128 135 G CA 0.114 45.304 45.100 0.150 0.000 0.784 135 G HN 0.273 nan 8.290 nan 0.000 0.542 136 K N -0.757 119.694 120.400 0.085 0.000 2.522 136 K HA 0.246 4.566 4.320 -0.001 0.000 0.194 136 K C -0.516 176.113 176.600 0.049 0.000 1.026 136 K CA -0.160 56.166 56.287 0.065 0.000 1.119 136 K CB 0.180 32.718 32.500 0.064 0.000 0.856 136 K HN 0.116 nan 8.250 nan 0.000 0.513 137 L N -0.478 120.776 121.223 0.050 0.000 2.333 137 L HA 0.274 4.614 4.340 -0.001 0.000 0.263 137 L C 0.106 176.996 176.870 0.033 0.000 1.014 137 L CA -0.919 53.939 54.840 0.030 0.000 0.820 137 L CB 1.642 43.707 42.059 0.009 0.000 1.352 137 L HN -0.069 nan 8.230 nan 0.000 0.421 138 S N 0.758 116.469 115.700 0.020 0.000 2.576 138 S HA 0.319 4.789 4.470 -0.001 0.000 0.276 138 S C -1.899 172.708 174.600 0.011 0.000 1.339 138 S CA -0.683 57.529 58.200 0.021 0.000 1.039 138 S CB 0.764 63.972 63.200 0.013 0.000 0.902 138 S HN 0.528 nan 8.310 nan 0.000 0.516 139 P HA -0.198 nan 4.420 nan 0.000 0.218 139 P C 1.418 178.708 177.300 -0.016 0.000 1.154 139 P CA 1.577 64.679 63.100 0.003 0.000 0.872 139 P CB 0.036 31.750 31.700 0.024 0.000 0.790 140 E N -0.387 119.811 120.200 -0.003 0.000 2.007 140 E HA -0.230 4.119 4.350 -0.001 0.000 0.203 140 E C 1.902 178.493 176.600 -0.015 0.000 1.020 140 E CA 1.329 57.729 56.400 0.001 0.000 0.845 140 E CB -0.245 29.455 29.700 0.001 0.000 0.779 140 E HN 0.120 nan 8.360 nan 0.000 0.466 141 K N 0.514 120.902 120.400 -0.020 0.000 2.209 141 K HA -0.140 4.179 4.320 -0.001 0.000 0.204 141 K C 2.027 178.589 176.600 -0.064 0.000 1.048 141 K CA 0.599 56.867 56.287 -0.033 0.000 0.940 141 K CB -0.335 32.153 32.500 -0.020 0.000 0.729 141 K HN 0.112 nan 8.250 nan 0.000 0.451 142 R N 0.809 121.263 120.500 -0.076 0.000 2.091 142 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 142 R C 2.158 178.328 176.300 -0.216 0.000 1.136 142 R CA 1.449 57.466 56.100 -0.138 0.000 0.959 142 R CB -0.161 30.052 30.300 -0.145 0.000 0.856 142 R HN 0.181 nan 8.270 nan 0.000 0.437 143 A N 1.119 123.825 122.820 -0.191 0.000 1.902 143 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 143 A C 1.690 179.126 177.584 -0.247 0.000 1.181 143 A CA 1.839 53.723 52.037 -0.255 0.000 0.623 143 A CB -0.517 18.385 19.000 -0.162 0.000 0.818 143 A HN 0.368 nan 8.150 nan 0.000 0.443 144 D N -0.895 119.410 120.400 -0.159 0.000 2.104 144 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 144 D C 1.849 178.062 176.300 -0.145 0.000 0.994 144 D CA 1.868 55.785 54.000 -0.138 0.000 0.830 144 D CB -0.322 40.429 40.800 -0.081 0.000 0.959 144 D HN 0.402 nan 8.370 nan 0.000 0.452 145 M N 0.640 120.157 119.600 -0.138 0.000 2.132 145 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 145 M C 1.894 178.092 176.300 -0.171 0.000 1.065 145 M CA 0.964 56.185 55.300 -0.130 0.000 1.122 145 M CB -0.543 31.993 32.600 -0.106 0.000 1.365 145 M HN 0.008 nan 8.290 nan 0.000 0.411 146 L N -0.340 120.749 121.223 -0.224 0.000 2.131 146 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 146 L C 1.958 178.694 176.870 -0.222 0.000 1.092 146 L CA 2.070 56.758 54.840 -0.252 0.000 0.759 146 L CB -1.215 40.623 42.059 -0.369 0.000 0.903 146 L HN 0.393 nan 8.230 nan 0.000 0.435 147 T N -0.514 113.901 114.554 -0.232 0.000 2.746 147 T HA -0.201 4.148 4.350 -0.001 0.000 0.267 147 T C 1.870 176.477 174.700 -0.156 0.000 1.039 147 T CA 1.855 63.823 62.100 -0.221 0.000 1.142 147 T CB -0.121 68.591 68.868 -0.259 0.000 0.866 147 T HN 0.376 nan 8.240 nan 0.000 0.444 148 K N 0.543 120.863 120.400 -0.133 0.000 2.031 148 K HA 0.116 4.435 4.320 -0.001 0.000 0.205 148 K C 2.275 178.817 176.600 -0.096 0.000 1.049 148 K CA 1.004 57.237 56.287 -0.089 0.000 0.939 148 K CB -0.272 32.183 32.500 -0.075 0.000 0.717 148 K HN 0.283 nan 8.250 nan 0.000 0.438 149 I N 1.648 122.129 120.570 -0.148 0.000 2.226 149 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 149 I C 2.279 178.322 176.117 -0.123 0.000 1.100 149 I CA 1.067 62.245 61.300 -0.202 0.000 1.374 149 I CB -0.420 37.365 38.000 -0.359 0.000 1.057 149 I HN 0.230 nan 8.210 nan 0.000 0.413 150 N N 1.062 119.696 118.700 -0.109 0.000 2.037 150 N HA -0.190 4.550 4.740 -0.001 0.000 0.196 150 N C 1.756 177.246 175.510 -0.034 0.000 1.034 150 N CA 1.802 54.812 53.050 -0.067 0.000 0.861 150 N CB -0.337 38.093 38.487 -0.095 0.000 1.039 150 N HN 0.093 nan 8.380 nan 0.000 0.427 151 V N 0.658 120.547 119.914 -0.041 0.000 2.332 151 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 151 V C 2.409 178.519 176.094 0.027 0.000 1.055 151 V CA 1.971 64.261 62.300 -0.016 0.000 1.038 151 V CB -1.271 30.545 31.823 -0.011 0.000 0.651 151 V HN 0.529 nan 8.190 nan 0.000 0.450 152 A N -0.537 122.309 122.820 0.044 0.000 1.908 152 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 152 A C 2.210 179.929 177.584 0.226 0.000 1.181 152 A CA 1.747 53.858 52.037 0.124 0.000 0.627 152 A CB -0.426 18.619 19.000 0.075 0.000 0.818 152 A HN 0.533 nan 8.150 nan 0.000 0.445 153 E N -0.190 120.123 120.200 0.189 0.000 2.106 153 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 153 E C 2.178 178.855 176.600 0.127 0.000 0.984 153 E CA 1.027 57.556 56.400 0.215 0.000 0.806 153 E CB -0.312 29.492 29.700 0.174 0.000 0.750 153 E HN 0.609 nan 8.360 nan 0.000 0.458 154 Q N 0.300 120.132 119.800 0.054 0.000 2.167 154 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 154 Q C 2.449 178.460 176.000 0.018 0.000 0.970 154 Q CA 0.597 56.399 55.803 -0.001 0.000 0.855 154 Q CB -0.538 28.180 28.738 -0.033 0.000 0.911 154 Q HN 0.174 nan 8.270 nan 0.000 0.438 155 V N 0.364 120.313 119.914 0.059 0.000 2.358 155 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 155 V C 2.069 178.231 176.094 0.114 0.000 1.047 155 V CA 1.633 63.974 62.300 0.069 0.000 1.035 155 V CB -0.787 31.090 31.823 0.089 0.000 0.658 155 V HN 0.219 nan 8.190 nan 0.000 0.452 156 Y N 2.043 122.326 120.300 -0.029 0.000 2.165 156 Y HA -0.250 4.300 4.550 -0.001 0.000 0.286 156 Y C 2.515 178.364 175.900 -0.085 0.000 1.155 156 Y CA 1.837 59.854 58.100 -0.139 0.000 1.164 156 Y CB -0.505 37.683 38.460 -0.454 0.000 0.978 156 Y HN 0.314 nan 8.280 nan 0.000 0.513 157 N N 0.075 118.752 118.700 -0.037 0.000 2.084 157 N HA -0.180 4.560 4.740 -0.001 0.000 0.190 157 N C 1.897 177.360 175.510 -0.078 0.000 1.030 157 N CA 1.439 54.457 53.050 -0.054 0.000 0.849 157 N CB -0.898 37.548 38.487 -0.068 0.000 1.012 157 N HN 0.394 nan 8.380 nan 0.000 0.423 158 L N 0.847 122.029 121.223 -0.068 0.000 2.046 158 L HA 0.020 4.359 4.340 -0.001 0.000 0.208 158 L C 1.945 178.736 176.870 -0.131 0.000 1.077 158 L CA 1.783 56.570 54.840 -0.088 0.000 0.747 158 L CB -1.104 40.918 42.059 -0.062 0.000 0.896 158 L HN 0.181 nan 8.230 nan 0.000 0.432 159 G N -1.239 107.514 108.800 -0.078 0.000 2.534 159 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.217 159 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.217 159 G C 1.546 176.391 174.900 -0.092 0.000 1.128 159 G CA 0.375 45.454 45.100 -0.035 0.000 0.784 159 G HN 0.431 nan 8.290 nan 0.000 0.542 160 R N 0.526 120.914 120.500 -0.188 0.000 2.334 160 R HA 0.141 4.480 4.340 -0.001 0.000 0.216 160 R C 0.977 177.164 176.300 -0.188 0.000 0.905 160 R CA 0.337 56.308 56.100 -0.216 0.000 1.064 160 R CB 0.083 30.168 30.300 -0.357 0.000 1.046 160 R HN 0.329 nan 8.270 nan 0.000 0.508 161 T N -1.248 113.199 114.554 -0.179 0.000 2.903 161 T HA -0.030 4.319 4.350 -0.001 0.000 0.314 161 T C 1.581 176.175 174.700 -0.177 0.000 1.078 161 T CA -0.013 61.987 62.100 -0.167 0.000 1.114 161 T CB 1.543 70.310 68.868 -0.167 0.000 0.987 161 T HN 0.173 nan 8.240 nan 0.000 0.548 162 S N 2.211 117.820 115.700 -0.151 0.000 2.382 162 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 162 S C 1.904 176.411 174.600 -0.155 0.000 1.027 162 S CA 0.941 59.061 58.200 -0.134 0.000 0.991 162 S CB -0.914 62.221 63.200 -0.109 0.000 0.823 162 S HN 0.711 nan 8.310 nan 0.000 0.469 163 I N 1.421 121.887 120.570 -0.174 0.000 2.099 163 I HA -0.148 4.022 4.170 -0.001 0.000 0.239 163 I C 2.578 178.537 176.117 -0.264 0.000 1.066 163 I CA 1.240 62.429 61.300 -0.186 0.000 1.324 163 I CB -0.568 37.328 38.000 -0.173 0.000 1.037 163 I HN 0.187 nan 8.210 nan 0.000 0.401 164 V N 0.728 120.427 119.914 -0.357 0.000 2.307 164 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 164 V C 2.442 178.076 176.094 -0.767 0.000 1.045 164 V CA 1.772 63.694 62.300 -0.631 0.000 1.024 164 V CB -0.713 30.675 31.823 -0.724 0.000 0.651 164 V HN 0.367 nan 8.190 nan 0.000 0.449 165 K N 0.040 120.167 120.400 -0.454 0.000 2.103 165 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 165 K C 2.397 178.955 176.600 -0.071 0.000 1.048 165 K CA 1.736 57.928 56.287 -0.158 0.000 0.930 165 K CB -0.332 32.144 32.500 -0.040 0.000 0.716 165 K HN 0.405 nan 8.250 nan 0.000 0.444 166 S N 1.002 116.628 115.700 -0.123 0.000 2.368 166 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 166 S C 2.153 176.714 174.600 -0.066 0.000 1.029 166 S CA 1.129 59.286 58.200 -0.071 0.000 0.988 166 S CB -0.184 62.967 63.200 -0.082 0.000 0.838 166 S HN 0.428 nan 8.310 nan 0.000 0.462 167 A N 1.481 124.211 122.820 -0.150 0.000 1.883 167 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 167 A C 1.885 179.474 177.584 0.007 0.000 1.186 167 A CA 1.453 53.414 52.037 -0.127 0.000 0.624 167 A CB -0.944 17.912 19.000 -0.239 0.000 0.822 167 A HN 0.630 nan 8.150 nan 0.000 0.444 168 W N -0.264 121.015 121.300 -0.035 0.000 2.358 168 W HA -0.082 4.577 4.660 -0.001 0.000 0.303 168 W C 2.221 178.724 176.519 -0.025 0.000 1.208 168 W CA 1.381 58.708 57.345 -0.029 0.000 1.274 168 W CB -1.086 28.357 29.460 -0.027 0.000 1.138 168 W HN 0.533 nan 8.180 nan 0.000 0.515 169 E N 0.857 121.177 120.200 0.200 0.000 2.110 169 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 169 E C 2.159 178.800 176.600 0.068 0.000 0.988 169 E CA 1.835 58.301 56.400 0.110 0.000 0.804 169 E CB -0.231 29.509 29.700 0.067 0.000 0.745 169 E HN 0.356 nan 8.360 nan 0.000 0.458 170 R N -1.476 119.056 120.500 0.052 0.000 2.313 170 R HA 0.209 4.548 4.340 -0.001 0.000 0.199 170 R C 1.024 177.345 176.300 0.035 0.000 0.958 170 R CA 0.777 56.894 56.100 0.029 0.000 1.047 170 R CB 0.115 30.419 30.300 0.007 0.000 0.955 170 R HN 0.146 nan 8.270 nan 0.000 0.481 171 G N 0.629 109.467 108.800 0.064 0.000 2.134 171 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.209 171 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.209 171 G C -0.340 174.597 174.900 0.062 0.000 0.993 171 G CA -0.005 45.132 45.100 0.061 0.000 0.669 171 G HN 0.473 nan 8.290 nan 0.000 0.519 172 Q N 0.320 120.163 119.800 0.072 0.000 2.327 172 Q HA 0.447 4.786 4.340 -0.001 0.000 0.254 172 Q C 0.536 176.598 176.000 0.103 0.000 0.952 172 Q CA -0.390 55.443 55.803 0.050 0.000 0.884 172 Q CB 0.490 29.231 28.738 0.004 0.000 1.224 172 Q HN 0.326 nan 8.270 nan 0.000 0.422 173 K N 3.805 124.240 120.400 0.059 0.000 2.349 173 K HA 0.282 4.602 4.320 -0.001 0.000 0.288 173 K C -1.540 175.097 176.600 0.062 0.000 1.058 173 K CA -0.288 56.041 56.287 0.070 0.000 0.953 173 K CB 0.293 32.804 32.500 0.018 0.000 0.997 173 K HN 0.429 nan 8.250 nan 0.000 0.477 174 L N 3.454 124.784 121.223 0.179 0.000 2.614 174 L HA 0.304 4.643 4.340 -0.001 0.000 0.264 174 L C -1.432 175.640 176.870 0.336 0.000 0.940 174 L CA -0.047 54.892 54.840 0.165 0.000 0.903 174 L CB 1.909 44.004 42.059 0.059 0.000 1.306 174 L HN 0.678 nan 8.230 nan 0.000 0.410 175 S N 5.047 120.895 115.700 0.246 0.000 2.532 175 S HA 0.905 5.375 4.470 -0.001 0.000 0.301 175 S C -0.805 173.898 174.600 0.173 0.000 1.083 175 S CA -0.816 57.538 58.200 0.255 0.000 1.025 175 S CB 1.582 64.997 63.200 0.358 0.000 1.056 175 S HN 0.640 nan 8.310 nan 0.000 0.494 176 L N 3.393 124.596 121.223 -0.033 0.000 2.346 176 L HA 0.633 4.973 4.340 -0.001 0.000 0.276 176 L C -0.226 176.400 176.870 -0.408 0.000 1.006 176 L CA -0.769 54.029 54.840 -0.070 0.000 0.817 176 L CB 1.479 43.574 42.059 0.060 0.000 1.272 176 L HN 0.739 nan 8.230 nan 0.000 0.421 177 H N 1.301 120.306 119.070 -0.108 0.000 2.895 177 H HA 0.550 5.106 4.556 -0.001 0.000 0.373 177 H C -0.582 174.476 175.328 -0.449 0.000 1.174 177 H CA -0.862 55.020 56.048 -0.275 0.000 1.144 177 H CB 2.742 32.181 29.762 -0.538 0.000 1.793 177 H HN 0.748 nan 8.280 nan 0.000 0.551 178 G N 1.899 110.562 108.800 -0.229 0.000 2.805 178 G HA2 0.362 4.321 3.960 -0.001 0.000 0.283 178 G HA3 0.362 4.321 3.960 -0.001 0.000 0.283 178 G C -1.521 173.442 174.900 0.104 0.000 1.508 178 G CA -0.432 44.586 45.100 -0.137 0.000 1.042 178 G HN 0.293 nan 8.290 nan 0.000 0.543 179 W N 1.519 122.823 121.300 0.005 0.000 2.719 179 W HA 0.743 5.402 4.660 -0.001 0.000 0.352 179 W C -0.622 175.914 176.519 0.029 0.000 1.085 179 W CA -1.351 56.013 57.345 0.031 0.000 1.187 179 W CB 2.020 31.508 29.460 0.047 0.000 1.417 179 W HN 0.268 nan 8.180 nan 0.000 0.557 180 V N 2.185 122.280 119.914 0.301 0.000 2.789 180 V HA 0.411 4.531 4.120 -0.001 0.000 0.311 180 V C -0.968 175.279 176.094 0.254 0.000 1.073 180 V CA -1.084 61.327 62.300 0.184 0.000 0.921 180 V CB 1.765 33.621 31.823 0.055 0.000 1.009 180 V HN 0.378 nan 8.190 nan 0.000 0.426 181 Y N 0.518 120.926 120.300 0.180 0.000 2.509 181 Y HA 0.735 5.285 4.550 -0.002 0.000 0.341 181 Y C -0.364 175.622 175.900 0.143 0.000 1.038 181 Y CA -1.322 56.875 58.100 0.161 0.000 1.089 181 Y CB 1.244 39.804 38.460 0.166 0.000 1.241 181 Y HN 0.586 nan 8.280 nan 0.000 0.468 182 D N 2.487 123.025 120.400 0.231 0.000 2.295 182 D HA 0.082 4.721 4.640 -0.001 0.000 0.248 182 D C 1.233 177.680 176.300 0.245 0.000 1.154 182 D CA -0.096 53.988 54.000 0.139 0.000 0.857 182 D CB 2.041 42.926 40.800 0.142 0.000 1.117 182 D HN 0.732 nan 8.370 nan 0.000 0.468 183 V N 2.385 122.389 119.914 0.150 0.000 2.828 183 V HA -0.152 3.967 4.120 -0.001 0.000 0.260 183 V C 1.235 177.429 176.094 0.167 0.000 1.101 183 V CA 1.116 63.553 62.300 0.228 0.000 1.123 183 V CB -0.476 31.441 31.823 0.156 0.000 0.704 183 V HN 0.426 nan 8.190 nan 0.000 0.493 184 N N 1.477 120.257 118.700 0.132 0.000 2.412 184 N HA 0.024 4.763 4.740 -0.001 0.000 0.184 184 N C 0.895 176.465 175.510 0.099 0.000 1.101 184 N CA 1.346 54.454 53.050 0.097 0.000 0.881 184 N CB 0.389 38.923 38.487 0.079 0.000 0.969 184 N HN 0.987 nan 8.380 nan 0.000 0.459 185 D N -3.402 117.075 120.400 0.129 0.000 2.292 185 D HA 0.129 4.769 4.640 -0.001 0.000 0.322 185 D C 1.094 177.360 176.300 -0.056 0.000 1.087 185 D CA 0.598 54.653 54.000 0.091 0.000 0.857 185 D CB -0.256 40.696 40.800 0.255 0.000 1.445 185 D HN -0.024 nan 8.370 nan 0.000 0.528 186 G N -0.055 108.779 108.800 0.057 0.000 2.162 186 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.260 186 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.260 186 G C -0.131 174.682 174.900 -0.145 0.000 0.976 186 G CA 0.103 45.148 45.100 -0.092 0.000 0.655 186 G HN 0.327 nan 8.290 nan 0.000 0.533 187 F N 0.721 120.711 119.950 0.066 0.000 2.504 187 F HA 0.482 5.009 4.527 0.000 0.000 0.369 187 F C 1.339 177.180 175.800 0.068 0.000 1.082 187 F CA -0.495 57.523 58.000 0.029 0.000 1.216 187 F CB 0.684 39.693 39.000 0.014 0.000 1.108 187 F HN -0.049 nan 8.300 nan 0.000 0.554 188 L N 4.892 126.218 121.223 0.172 0.000 2.360 188 L HA 0.322 4.661 4.340 -0.001 0.000 0.276 188 L C -0.537 176.334 176.870 0.002 0.000 1.121 188 L CA -0.493 54.406 54.840 0.098 0.000 0.845 188 L CB 0.657 42.665 42.059 -0.086 0.000 1.143 188 L HN 0.294 nan 8.230 nan 0.000 0.452 189 V N 2.345 122.298 119.914 0.065 0.000 2.444 189 V HA 0.183 4.303 4.120 -0.001 0.000 0.294 189 V C -0.203 175.931 176.094 0.066 0.000 1.022 189 V CA -0.820 61.495 62.300 0.025 0.000 0.850 189 V CB 1.816 33.676 31.823 0.061 0.000 0.992 189 V HN 0.597 nan 8.190 nan 0.000 0.426 190 D N 3.818 124.226 120.400 0.014 0.000 2.383 190 D HA 0.105 4.744 4.640 -0.001 0.000 0.252 190 D C 0.890 177.298 176.300 0.181 0.000 1.166 190 D CA 0.043 54.162 54.000 0.198 0.000 0.879 190 D CB 1.498 42.388 40.800 0.150 0.000 1.164 190 D HN 0.427 nan 8.370 nan 0.000 0.462 191 Q N 2.647 122.582 119.800 0.225 0.000 2.451 191 Q HA 0.151 4.490 4.340 -0.001 0.000 0.206 191 Q C 1.408 177.465 176.000 0.095 0.000 0.947 191 Q CA 0.783 56.659 55.803 0.121 0.000 0.937 191 Q CB 0.663 29.460 28.738 0.098 0.000 1.025 191 Q HN 0.843 nan 8.270 nan 0.000 0.511 192 G N -0.426 108.455 108.800 0.135 0.000 2.238 192 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 192 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 192 G C 0.092 175.052 174.900 0.100 0.000 0.996 192 G CA 0.051 45.210 45.100 0.099 0.000 0.632 192 G HN 0.188 nan 8.290 nan 0.000 0.503 193 V N 2.815 122.798 119.914 0.115 0.000 2.389 193 V HA 0.729 4.849 4.120 -0.001 0.000 0.264 193 V C 0.368 176.521 176.094 0.098 0.000 1.049 193 V CA 0.106 62.479 62.300 0.121 0.000 0.932 193 V CB 1.415 33.338 31.823 0.167 0.000 1.011 193 V HN 0.409 nan 8.190 nan 0.000 0.475 194 M N 5.170 124.811 119.600 0.069 0.000 2.165 194 M HA 0.711 5.190 4.480 -0.001 0.000 0.283 194 M C -0.897 175.395 176.300 -0.013 0.000 0.978 194 M CA -0.401 54.894 55.300 -0.009 0.000 0.948 194 M CB 1.763 34.388 32.600 0.042 0.000 1.599 194 M HN 0.682 nan 8.290 nan 0.000 0.450 195 A N 3.051 125.856 122.820 -0.025 0.000 2.355 195 A HA 0.776 5.095 4.320 -0.001 0.000 0.317 195 A C 0.399 177.985 177.584 0.002 0.000 1.094 195 A CA -0.306 51.731 52.037 -0.001 0.000 0.764 195 A CB 0.826 19.909 19.000 0.138 0.000 1.230 195 A HN 0.863 nan 8.150 nan 0.000 0.448 196 T N -2.029 112.405 114.554 -0.201 0.000 3.043 196 T HA 0.493 4.842 4.350 -0.001 0.000 0.272 196 T C 0.314 174.455 174.700 -0.933 0.000 0.990 196 T CA 0.537 62.501 62.100 -0.227 0.000 0.897 196 T CB -0.761 68.036 68.868 -0.118 0.000 1.111 196 T HN 1.909 nan 8.240 nan 0.000 0.529 197 S N -0.355 114.400 115.700 -1.576 0.000 2.656 197 S HA 0.542 5.011 4.470 -0.001 0.000 0.265 197 S C 0.122 173.881 174.600 -1.401 0.000 1.110 197 S CA -0.856 56.230 58.200 -1.857 0.000 0.821 197 S CB 1.784 64.523 63.200 -0.768 0.000 1.099 197 S HN 0.036 nan 8.310 nan 0.000 0.471 198 R N 0.740 120.822 120.500 -0.696 0.000 2.115 198 R HA 0.219 4.558 4.340 -0.001 0.000 0.226 198 R C 1.860 178.101 176.300 -0.099 0.000 1.100 198 R CA 2.040 58.049 56.100 -0.151 0.000 0.980 198 R CB -0.686 29.671 30.300 0.094 0.000 0.875 198 R HN 0.800 nan 8.270 nan 0.000 0.445 199 E N -0.856 119.261 120.200 -0.138 0.000 2.072 199 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 199 E C 1.551 178.112 176.600 -0.065 0.000 0.985 199 E CA 1.796 58.153 56.400 -0.071 0.000 0.801 199 E CB 0.056 29.712 29.700 -0.074 0.000 0.750 199 E HN 0.602 nan 8.360 nan 0.000 0.452 200 T N 0.006 114.477 114.554 -0.138 0.000 2.821 200 T HA -0.148 4.201 4.350 -0.001 0.000 0.267 200 T C 1.970 176.658 174.700 -0.021 0.000 1.046 200 T CA 0.687 62.733 62.100 -0.091 0.000 1.139 200 T CB -0.329 68.456 68.868 -0.139 0.000 0.871 200 T HN 0.033 nan 8.240 nan 0.000 0.454 201 L N 1.306 122.516 121.223 -0.023 0.000 1.990 201 L HA -0.095 4.244 4.340 -0.001 0.000 0.213 201 L C 2.718 179.723 176.870 0.225 0.000 1.072 201 L CA 1.960 56.882 54.840 0.137 0.000 0.755 201 L CB -0.697 41.483 42.059 0.202 0.000 0.889 201 L HN 0.096 nan 8.230 nan 0.000 0.432 202 E N -0.072 120.244 120.200 0.193 0.000 2.049 202 E HA -0.240 4.110 4.350 -0.001 0.000 0.198 202 E C 2.311 179.015 176.600 0.175 0.000 1.007 202 E CA 2.144 58.684 56.400 0.234 0.000 0.809 202 E CB -0.388 29.407 29.700 0.160 0.000 0.749 202 E HN 0.614 nan 8.360 nan 0.000 0.450 203 I N 0.957 121.585 120.570 0.097 0.000 2.252 203 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 203 I C 2.551 178.698 176.117 0.051 0.000 1.102 203 I CA 1.314 62.648 61.300 0.056 0.000 1.385 203 I CB -0.350 37.666 38.000 0.025 0.000 1.064 203 I HN 0.076 nan 8.210 nan 0.000 0.414 204 S N 0.243 115.985 115.700 0.070 0.000 2.428 204 S HA -0.234 4.236 4.470 -0.001 0.000 0.230 204 S C 2.120 176.762 174.600 0.069 0.000 1.014 204 S CA 0.630 58.866 58.200 0.061 0.000 0.957 204 S CB -0.729 62.510 63.200 0.065 0.000 0.784 204 S HN 0.541 nan 8.310 nan 0.000 0.499 205 Y N 2.652 122.947 120.300 -0.008 0.000 2.133 205 Y HA 0.048 4.598 4.550 -0.000 0.000 0.287 205 Y C 2.493 178.333 175.900 -0.101 0.000 1.134 205 Y CA 1.565 59.617 58.100 -0.080 0.000 1.133 205 Y CB -0.451 37.881 38.460 -0.214 0.000 0.987 205 Y HN 0.123 nan 8.280 nan 0.000 0.502 206 R N 0.175 120.558 120.500 -0.195 0.000 2.083 206 R HA -0.198 4.141 4.340 -0.001 0.000 0.237 206 R C 1.951 178.134 176.300 -0.195 0.000 1.137 206 R CA 1.637 57.594 56.100 -0.237 0.000 0.951 206 R CB -0.523 29.744 30.300 -0.055 0.000 0.851 206 R HN 0.397 nan 8.270 nan 0.000 0.434 207 N N 0.725 119.363 118.700 -0.104 0.000 2.069 207 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 207 N C 1.680 177.135 175.510 -0.091 0.000 1.031 207 N CA 1.680 54.687 53.050 -0.071 0.000 0.852 207 N CB -0.478 37.992 38.487 -0.029 0.000 1.018 207 N HN 0.252 nan 8.380 nan 0.000 0.423 208 A N 1.286 124.038 122.820 -0.114 0.000 1.902 208 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 208 A C 2.111 179.607 177.584 -0.147 0.000 1.181 208 A CA 0.959 52.935 52.037 -0.103 0.000 0.623 208 A CB -0.440 18.516 19.000 -0.073 0.000 0.818 208 A HN 0.113 nan 8.150 nan 0.000 0.443 209 I N 0.101 120.512 120.570 -0.264 0.000 2.179 209 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 209 I C 2.959 179.016 176.117 -0.100 0.000 1.088 209 I CA 1.376 62.547 61.300 -0.215 0.000 1.357 209 I CB -1.710 36.099 38.000 -0.319 0.000 1.051 209 I HN 0.361 nan 8.210 nan 0.000 0.409 210 A N 0.643 123.401 122.820 -0.104 0.000 1.883 210 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 210 A C 2.498 180.060 177.584 -0.037 0.000 1.186 210 A CA 1.476 53.479 52.037 -0.056 0.000 0.624 210 A CB -0.542 18.424 19.000 -0.057 0.000 0.822 210 A HN 0.215 nan 8.150 nan 0.000 0.444 211 R N -0.432 120.041 120.500 -0.044 0.000 2.073 211 R HA -0.050 4.289 4.340 -0.001 0.000 0.234 211 R C 1.984 178.270 176.300 -0.024 0.000 1.134 211 R CA 1.194 57.276 56.100 -0.029 0.000 0.952 211 R CB -0.760 29.525 30.300 -0.026 0.000 0.850 211 R HN 0.500 nan 8.270 nan 0.000 0.433 212 L N 0.626 121.828 121.223 -0.036 0.000 2.362 212 L HA -0.063 4.276 4.340 -0.001 0.000 0.219 212 L C 1.672 178.535 176.870 -0.011 0.000 1.134 212 L CA 1.244 56.064 54.840 -0.033 0.000 0.807 212 L CB -0.559 41.462 42.059 -0.063 0.000 0.927 212 L HN 0.099 nan 8.230 nan 0.000 0.447 213 S N -0.670 115.035 115.700 0.008 0.000 2.575 213 S HA 0.216 4.685 4.470 -0.001 0.000 0.215 213 S C 0.902 175.523 174.600 0.036 0.000 0.966 213 S CA -0.221 58.008 58.200 0.049 0.000 0.911 213 S CB 0.102 63.352 63.200 0.083 0.000 0.780 213 S HN 0.189 nan 8.310 nan 0.000 0.514 214 I N 2.602 123.180 120.570 0.014 0.000 2.396 214 I HA 0.158 4.328 4.170 -0.001 0.000 0.289 214 I C 0.117 176.241 176.117 0.011 0.000 1.056 214 I CA -0.038 61.268 61.300 0.010 0.000 1.365 214 I CB 0.508 38.508 38.000 0.000 0.000 1.407 214 I HN 0.062 nan 8.210 nan 0.000 0.509 215 L N 0.000 121.233 121.223 0.016 0.000 2.949 215 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 215 L CA 0.000 54.848 54.840 0.013 0.000 0.813 215 L CB 0.000 42.072 42.059 0.021 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502