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 1lm4_1_A DATA FIRST_RESID -10 DATA SEQUENCE GSDKIHXXXX HMLTMKDIIR DGHPTLRQKA AELELPLTKE EKETLIAMRE DATA SEQUENCE FLVNSQDEEI AKRYGLRSGV GLAAPQINIS KRMIAVLIPD DGSGKSYDYM DATA SEQUENCE LVNPKIVSHS VQEAYLPTGE GXLSVDDNVA GLVHRHNRIT IKAKDIEGND DATA SEQUENCE IQLRLKGYPA IVFQHEIDHL NGVMFYDHID KNHPLQPHTD AVEV 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 -10 G HA2 0.000 nan 3.960 nan 0.000 0.244 -10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -10 G C 0.000 174.891 174.900 -0.015 0.000 0.946 -10 G CA 0.000 45.180 45.100 0.133 0.000 0.502 -9 S N 1.611 117.112 115.700 -0.332 0.000 2.546 -9 S HA 0.266 4.736 4.470 0.000 0.000 0.290 -9 S C 0.523 175.021 174.600 -0.170 0.000 1.290 -9 S CA 0.165 58.059 58.200 -0.510 0.000 1.069 -9 S CB 0.563 63.460 63.200 -0.504 0.000 0.846 -9 S HN 0.681 nan 8.310 nan 0.000 0.495 -8 D N 1.883 122.207 120.400 -0.126 0.000 2.344 -8 D HA 0.222 4.863 4.640 0.000 0.000 0.244 -8 D C -0.025 176.258 176.300 -0.027 0.000 1.134 -8 D CA -0.632 53.341 54.000 -0.046 0.000 0.930 -8 D CB 0.442 41.216 40.800 -0.044 0.000 1.175 -8 D HN 0.330 nan 8.370 nan 0.000 0.437 -7 K N 0.689 121.080 120.400 -0.014 0.000 2.297 -7 K HA 0.286 4.607 4.320 0.000 0.000 0.286 -7 K C 0.295 176.839 176.600 -0.093 0.000 1.053 -7 K CA -0.419 55.861 56.287 -0.012 0.000 0.940 -7 K CB 0.283 32.784 32.500 0.002 0.000 1.019 -7 K HN 0.702 nan 8.250 nan 0.000 0.475 -6 I N 0.254 120.689 120.570 -0.226 0.000 4.240 -6 I HA 0.238 4.408 4.170 0.000 0.000 0.331 -6 I C -0.023 175.799 176.117 -0.491 0.000 1.381 -6 I CA -0.728 60.352 61.300 -0.368 0.000 1.136 -6 I CB 0.169 37.893 38.000 -0.461 0.000 1.137 -6 I HN 0.390 nan 8.210 nan 0.000 0.411 1 M N 6.615 125.871 119.600 -0.575 0.000 2.227 1 M HA 0.280 4.760 4.480 0.000 0.000 0.349 1 M C -0.787 175.014 176.300 -0.833 0.000 1.443 1 M CA -0.356 54.633 55.300 -0.519 0.000 1.110 1 M CB 0.135 32.520 32.600 -0.359 0.000 1.773 1 M HN 0.610 nan 8.290 nan 0.000 0.463 2 L N 5.387 126.375 121.223 -0.391 0.000 2.426 2 L HA 0.285 4.625 4.340 0.000 0.000 0.271 2 L C 0.712 177.597 176.870 0.025 0.000 1.169 2 L CA -0.153 54.584 54.840 -0.172 0.000 0.836 2 L CB 0.731 42.772 42.059 -0.030 0.000 1.112 2 L HN 0.787 nan 8.230 nan 0.000 0.465 3 T N -1.233 113.360 114.554 0.064 0.000 2.910 3 T HA 0.354 4.704 4.350 0.000 0.000 0.287 3 T C 1.013 175.784 174.700 0.118 0.000 1.050 3 T CA -1.015 61.169 62.100 0.141 0.000 1.011 3 T CB 1.279 70.211 68.868 0.106 0.000 1.195 3 T HN 0.340 nan 8.240 nan 0.000 0.540 4 M N 0.364 120.058 119.600 0.157 0.000 2.202 4 M HA -0.004 4.477 4.480 0.000 0.000 0.262 4 M C 1.852 178.169 176.300 0.029 0.000 1.063 4 M CA 1.621 56.976 55.300 0.093 0.000 1.097 4 M CB -1.444 31.229 32.600 0.122 0.000 1.382 4 M HN 0.696 nan 8.290 nan 0.000 0.413 5 K N -0.021 120.408 120.400 0.049 0.000 2.365 5 K HA -0.109 4.211 4.320 0.000 0.000 0.199 5 K C 1.142 177.747 176.600 0.008 0.000 1.045 5 K CA 0.630 56.936 56.287 0.032 0.000 0.962 5 K CB -0.060 32.467 32.500 0.044 0.000 0.759 5 K HN 0.355 nan 8.250 nan 0.000 0.469 6 D N 0.706 121.108 120.400 0.002 0.000 2.317 6 D HA -0.015 4.625 4.640 0.000 0.000 0.211 6 D C 0.465 176.702 176.300 -0.105 0.000 0.966 6 D CA 0.695 54.681 54.000 -0.024 0.000 0.876 6 D CB 0.235 41.048 40.800 0.022 0.000 0.927 6 D HN 0.185 nan 8.370 nan 0.000 0.519 7 I N 3.054 123.542 120.570 -0.137 0.000 2.301 7 I HA 0.126 4.296 4.170 0.000 0.000 0.292 7 I C 0.873 176.920 176.117 -0.118 0.000 1.046 7 I CA -0.653 60.537 61.300 -0.184 0.000 1.282 7 I CB 0.760 38.611 38.000 -0.248 0.000 1.409 7 I HN -0.137 nan 8.210 nan 0.000 0.484 8 I N 4.476 124.955 120.570 -0.151 0.000 2.836 8 I HA 0.257 4.427 4.170 0.000 0.000 0.285 8 I C 0.152 176.242 176.117 -0.045 0.000 1.174 8 I CA -0.381 60.844 61.300 -0.125 0.000 1.405 8 I CB 0.306 38.087 38.000 -0.366 0.000 1.385 8 I HN 0.452 nan 8.210 nan 0.000 0.594 9 R N 2.643 123.166 120.500 0.038 0.000 2.598 9 R HA 0.300 4.640 4.340 0.000 0.000 0.279 9 R C -0.689 175.677 176.300 0.110 0.000 0.984 9 R CA -1.041 55.103 56.100 0.073 0.000 0.999 9 R CB 0.425 30.771 30.300 0.076 0.000 1.114 9 R HN 0.684 nan 8.270 nan 0.000 0.493 10 D N 0.052 120.526 120.400 0.122 0.000 2.571 10 D HA 0.122 4.762 4.640 0.000 0.000 0.231 10 D C 1.173 177.543 176.300 0.116 0.000 1.133 10 D CA 2.211 56.297 54.000 0.143 0.000 0.862 10 D CB 0.466 41.374 40.800 0.182 0.000 1.179 10 D HN 0.684 nan 8.370 nan 0.000 0.474 11 G N 2.935 111.805 108.800 0.117 0.000 2.278 11 G HA2 -0.227 3.733 3.960 0.000 0.000 0.210 11 G HA3 -0.227 3.733 3.960 0.000 0.000 0.210 11 G C 0.370 175.323 174.900 0.088 0.000 1.000 11 G CA 0.071 45.220 45.100 0.080 0.000 0.635 11 G HN 0.777 nan 8.290 nan 0.000 0.495 12 H N 2.954 122.039 119.070 0.025 0.000 2.803 12 H HA 0.293 4.849 4.556 0.000 0.000 0.330 12 H C -1.051 174.286 175.328 0.014 0.000 1.057 12 H CA -0.497 55.559 56.048 0.014 0.000 1.458 12 H CB 1.609 31.376 29.762 0.008 0.000 1.470 12 H HN 0.092 nan 8.280 nan 0.000 0.560 13 P HA -0.125 nan 4.420 nan 0.000 0.217 13 P C 1.350 178.762 177.300 0.187 0.000 1.148 13 P CA 1.444 64.597 63.100 0.089 0.000 0.828 13 P CB 0.230 31.921 31.700 -0.015 0.000 0.783 14 T N -0.401 114.388 114.554 0.391 0.000 2.881 14 T HA -0.077 4.273 4.350 0.000 0.000 0.270 14 T C 1.568 176.316 174.700 0.079 0.000 1.068 14 T CA 0.906 63.108 62.100 0.169 0.000 1.131 14 T CB -0.762 68.153 68.868 0.078 0.000 0.871 14 T HN 0.120 nan 8.240 nan 0.000 0.479 15 L N 0.085 121.363 121.223 0.091 0.000 2.362 15 L HA 0.052 4.392 4.340 0.000 0.000 0.219 15 L C 2.461 179.372 176.870 0.068 0.000 1.134 15 L CA 0.708 55.585 54.840 0.062 0.000 0.807 15 L CB -0.202 41.902 42.059 0.074 0.000 0.927 15 L HN -0.016 nan 8.230 nan 0.000 0.447 16 R N -0.445 120.093 120.500 0.064 0.000 2.362 16 R HA 0.208 4.548 4.340 0.000 0.000 0.227 16 R C 0.300 176.617 176.300 0.029 0.000 0.905 16 R CA 0.092 56.215 56.100 0.037 0.000 1.067 16 R CB 0.177 30.497 30.300 0.034 0.000 1.078 16 R HN 0.442 nan 8.270 nan 0.000 0.516 17 Q N 0.645 120.468 119.800 0.038 0.000 2.260 17 Q HA 0.205 4.545 4.340 0.000 0.000 0.238 17 Q C -0.295 175.721 176.000 0.027 0.000 0.948 17 Q CA -0.215 55.606 55.803 0.030 0.000 0.895 17 Q CB 1.525 30.284 28.738 0.035 0.000 1.218 17 Q HN -0.193 nan 8.270 nan 0.000 0.470 18 K N 0.914 121.327 120.400 0.022 0.000 2.276 18 K HA 0.385 4.705 4.320 0.000 0.000 0.285 18 K C -0.875 175.740 176.600 0.024 0.000 1.062 18 K CA -0.244 56.057 56.287 0.023 0.000 0.918 18 K CB 0.707 33.218 32.500 0.018 0.000 1.055 18 K HN 0.646 nan 8.250 nan 0.000 0.477 19 A N 3.243 126.080 122.820 0.029 0.000 2.386 19 A HA 0.457 4.777 4.320 0.000 0.000 0.248 19 A C -0.172 177.427 177.584 0.024 0.000 1.082 19 A CA -0.230 51.823 52.037 0.026 0.000 0.789 19 A CB 0.445 19.463 19.000 0.030 0.000 1.025 19 A HN 0.874 nan 8.150 nan 0.000 0.490 20 A N 1.220 124.053 122.820 0.021 0.000 2.409 20 A HA 0.477 4.797 4.320 0.000 0.000 0.262 20 A C 0.343 177.939 177.584 0.021 0.000 1.113 20 A CA -0.166 51.883 52.037 0.019 0.000 0.790 20 A CB -0.145 18.865 19.000 0.016 0.000 1.046 20 A HN 0.903 nan 8.150 nan 0.000 0.496 21 E N 1.818 122.031 120.200 0.021 0.000 2.384 21 E HA 0.332 4.682 4.350 0.000 0.000 0.266 21 E C -0.717 175.895 176.600 0.019 0.000 1.012 21 E CA 0.199 56.612 56.400 0.021 0.000 0.901 21 E CB 0.283 29.995 29.700 0.019 0.000 0.967 21 E HN 0.534 nan 8.360 nan 0.000 0.435 22 L N 3.401 124.636 121.223 0.021 0.000 2.334 22 L HA 0.391 4.731 4.340 0.000 0.000 0.275 22 L C 0.444 177.325 176.870 0.018 0.000 1.036 22 L CA -0.729 54.123 54.840 0.019 0.000 0.807 22 L CB 1.466 43.537 42.059 0.021 0.000 1.231 22 L HN 0.609 nan 8.230 nan 0.000 0.438 23 E N 1.728 121.938 120.200 0.016 0.000 2.277 23 E HA 0.403 4.753 4.350 0.000 0.000 0.274 23 E C -1.049 175.561 176.600 0.015 0.000 1.022 23 E CA -0.736 55.673 56.400 0.014 0.000 0.853 23 E CB 1.569 31.276 29.700 0.012 0.000 1.086 23 E HN 0.199 nan 8.360 nan 0.000 0.397 24 L N 3.766 124.998 121.223 0.015 0.000 2.334 24 L HA 0.450 4.790 4.340 0.000 0.000 0.275 24 L C -1.703 175.175 176.870 0.014 0.000 1.036 24 L CA -1.788 53.061 54.840 0.016 0.000 0.807 24 L CB 0.473 42.543 42.059 0.018 0.000 1.231 24 L HN 0.531 nan 8.230 nan 0.000 0.438 25 P HA 0.279 nan 4.420 nan 0.000 0.274 25 P C -0.438 176.871 177.300 0.015 0.000 1.231 25 P CA -0.616 62.493 63.100 0.015 0.000 0.790 25 P CB 1.056 32.763 31.700 0.013 0.000 0.951 26 L N 1.119 122.352 121.223 0.017 0.000 2.467 26 L HA 0.127 4.467 4.340 0.000 0.000 0.270 26 L C 1.607 178.485 176.870 0.014 0.000 1.205 26 L CA -0.273 54.577 54.840 0.017 0.000 0.828 26 L CB 0.018 42.090 42.059 0.020 0.000 1.101 26 L HN 0.589 nan 8.230 nan 0.000 0.479 27 T N -1.517 113.045 114.554 0.013 0.000 2.813 27 T HA 0.075 4.425 4.350 0.000 0.000 0.297 27 T C 0.868 175.575 174.700 0.012 0.000 1.036 27 T CA -0.678 61.429 62.100 0.012 0.000 1.044 27 T CB 1.264 70.139 68.868 0.011 0.000 0.993 27 T HN 0.539 nan 8.240 nan 0.000 0.535 28 K N 0.443 120.849 120.400 0.011 0.000 2.057 28 K HA -0.142 4.179 4.320 0.000 0.000 0.207 28 K C 2.244 178.852 176.600 0.012 0.000 1.049 28 K CA 1.990 58.284 56.287 0.011 0.000 0.931 28 K CB -0.557 31.949 32.500 0.010 0.000 0.714 28 K HN 0.860 nan 8.250 nan 0.000 0.440 29 E N 0.301 120.508 120.200 0.011 0.000 2.077 29 E HA -0.234 4.116 4.350 0.000 0.000 0.193 29 E C 1.592 178.200 176.600 0.013 0.000 0.989 29 E CA 1.472 57.879 56.400 0.012 0.000 0.800 29 E CB -0.019 29.687 29.700 0.010 0.000 0.746 29 E HN 0.461 nan 8.360 nan 0.000 0.452 30 E N 0.303 120.511 120.200 0.013 0.000 2.072 30 E HA -0.161 4.189 4.350 0.000 0.000 0.191 30 E C 2.122 178.732 176.600 0.017 0.000 0.985 30 E CA 1.092 57.501 56.400 0.015 0.000 0.801 30 E CB 0.085 29.794 29.700 0.016 0.000 0.750 30 E HN 0.189 nan 8.360 nan 0.000 0.452 31 K N 0.789 121.200 120.400 0.017 0.000 2.057 31 K HA -0.167 4.154 4.320 0.000 0.000 0.207 31 K C 2.041 178.651 176.600 0.018 0.000 1.049 31 K CA 1.270 57.569 56.287 0.019 0.000 0.931 31 K CB -0.067 32.443 32.500 0.017 0.000 0.714 31 K HN 0.140 nan 8.250 nan 0.000 0.440 32 E N 0.092 120.302 120.200 0.016 0.000 2.153 32 E HA -0.124 4.226 4.350 0.000 0.000 0.194 32 E C 1.913 178.523 176.600 0.017 0.000 0.988 32 E CA 1.284 57.694 56.400 0.016 0.000 0.811 32 E CB -0.027 29.683 29.700 0.017 0.000 0.746 32 E HN 0.253 nan 8.360 nan 0.000 0.466 33 T N 1.430 115.994 114.554 0.017 0.000 2.708 33 T HA -0.120 4.230 4.350 0.000 0.000 0.266 33 T C 1.910 176.619 174.700 0.015 0.000 1.037 33 T CA 0.707 62.816 62.100 0.014 0.000 1.146 33 T CB -0.186 68.688 68.868 0.009 0.000 0.865 33 T HN 0.099 nan 8.240 nan 0.000 0.435 34 L N 0.207 121.442 121.223 0.020 0.000 2.046 34 L HA -0.053 4.287 4.340 0.000 0.000 0.208 34 L C 2.438 179.325 176.870 0.029 0.000 1.077 34 L CA 1.322 56.178 54.840 0.027 0.000 0.747 34 L CB -0.403 41.677 42.059 0.034 0.000 0.896 34 L HN 0.294 nan 8.230 nan 0.000 0.432 35 I N -0.511 120.073 120.570 0.024 0.000 2.226 35 I HA -0.288 3.882 4.170 0.000 0.000 0.245 35 I C 2.678 178.808 176.117 0.021 0.000 1.100 35 I CA 1.197 62.509 61.300 0.020 0.000 1.374 35 I CB -0.375 37.633 38.000 0.013 0.000 1.057 35 I HN 0.218 nan 8.210 nan 0.000 0.413 36 A N 0.312 123.144 122.820 0.019 0.000 1.968 36 A HA -0.162 4.158 4.320 0.000 0.000 0.217 36 A C 2.317 179.933 177.584 0.052 0.000 1.169 36 A CA 1.270 53.319 52.037 0.020 0.000 0.638 36 A CB -0.464 18.541 19.000 0.008 0.000 0.812 36 A HN 0.305 nan 8.150 nan 0.000 0.446 37 M N -1.149 118.478 119.600 0.045 0.000 2.086 37 M HA -0.143 4.337 4.480 0.000 0.000 0.261 37 M C 2.384 178.752 176.300 0.115 0.000 1.067 37 M CA 1.993 57.331 55.300 0.065 0.000 1.116 37 M CB -0.306 32.309 32.600 0.024 0.000 1.348 37 M HN 0.478 nan 8.290 nan 0.000 0.407 38 R N 0.335 120.877 120.500 0.071 0.000 2.096 38 R HA -0.203 4.137 4.340 0.000 0.000 0.235 38 R C 1.915 178.245 176.300 0.050 0.000 1.127 38 R CA 1.738 57.874 56.100 0.060 0.000 0.968 38 R CB -0.084 30.238 30.300 0.037 0.000 0.861 38 R HN 0.200 nan 8.270 nan 0.000 0.440 39 E N -0.180 120.046 120.200 0.043 0.000 2.150 39 E HA -0.166 4.184 4.350 0.000 0.000 0.193 39 E C 1.460 178.058 176.600 -0.003 0.000 0.985 39 E CA 1.014 57.419 56.400 0.007 0.000 0.814 39 E CB -0.316 29.380 29.700 -0.006 0.000 0.752 39 E HN 0.411 nan 8.360 nan 0.000 0.466 40 F N 0.416 120.335 119.950 -0.051 0.000 2.134 40 F HA -0.128 4.399 4.527 0.000 0.000 0.299 40 F C 1.615 177.398 175.800 -0.029 0.000 1.097 40 F CA 1.315 59.284 58.000 -0.051 0.000 1.264 40 F CB -0.156 38.812 39.000 -0.053 0.000 1.001 40 F HN 0.005 nan 8.300 nan 0.000 0.479 41 L N -0.525 120.685 121.223 -0.022 0.000 2.046 41 L HA -0.213 4.127 4.340 0.000 0.000 0.208 41 L C 2.425 179.198 176.870 -0.163 0.000 1.077 41 L CA 1.001 55.783 54.840 -0.096 0.000 0.747 41 L CB -1.006 41.082 42.059 0.049 0.000 0.896 41 L HN 0.046 nan 8.230 nan 0.000 0.432 42 V N 0.291 120.140 119.914 -0.108 0.000 2.287 42 V HA -0.290 3.830 4.120 0.000 0.000 0.248 42 V C 2.273 178.287 176.094 -0.134 0.000 1.053 42 V CA 1.969 64.214 62.300 -0.091 0.000 1.027 42 V CB -0.645 31.143 31.823 -0.058 0.000 0.646 42 V HN 0.498 nan 8.190 nan 0.000 0.447 43 N N 0.571 119.155 118.700 -0.193 0.000 2.142 43 N HA -0.125 4.615 4.740 0.000 0.000 0.186 43 N C 2.113 177.475 175.510 -0.247 0.000 1.023 43 N CA 1.790 54.724 53.050 -0.192 0.000 0.852 43 N CB -0.486 37.877 38.487 -0.207 0.000 0.998 43 N HN 0.637 nan 8.380 nan 0.000 0.424 44 S N 0.195 115.627 115.700 -0.447 0.000 2.447 44 S HA -0.052 4.418 4.470 0.000 0.000 0.233 44 S C 1.624 176.109 174.600 -0.191 0.000 1.006 44 S CA 0.725 58.685 58.200 -0.399 0.000 0.957 44 S CB -0.118 62.694 63.200 -0.647 0.000 0.773 44 S HN 0.319 nan 8.310 nan 0.000 0.507 45 Q N 0.484 120.194 119.800 -0.149 0.000 2.408 45 Q HA 0.197 4.537 4.340 0.000 0.000 0.205 45 Q C -0.242 175.724 176.000 -0.056 0.000 0.919 45 Q CA 0.280 56.036 55.803 -0.077 0.000 0.932 45 Q CB 0.056 28.763 28.738 -0.052 0.000 1.058 45 Q HN 0.641 nan 8.270 nan 0.000 0.517 46 D N 0.699 121.060 120.400 -0.064 0.000 2.316 46 D HA -0.019 4.622 4.640 0.000 0.000 0.245 46 D C 0.718 176.996 176.300 -0.037 0.000 1.171 46 D CA 0.022 53.997 54.000 -0.041 0.000 0.856 46 D CB 0.995 41.774 40.800 -0.035 0.000 1.090 46 D HN 0.030 nan 8.370 nan 0.000 0.476 47 E N 2.472 122.654 120.200 -0.030 0.000 2.070 47 E HA -0.256 4.094 4.350 0.000 0.000 0.197 47 E C 1.117 177.698 176.600 -0.032 0.000 1.004 47 E CA 1.217 57.599 56.400 -0.029 0.000 0.805 47 E CB 0.278 29.963 29.700 -0.024 0.000 0.744 47 E HN 0.512 nan 8.360 nan 0.000 0.451 48 E N 0.271 120.452 120.200 -0.031 0.000 2.072 48 E HA -0.137 4.213 4.350 0.000 0.000 0.190 48 E C 2.155 178.726 176.600 -0.049 0.000 0.982 48 E CA 0.540 56.914 56.400 -0.042 0.000 0.803 48 E CB -0.098 29.580 29.700 -0.037 0.000 0.755 48 E HN 0.378 nan 8.360 nan 0.000 0.453 49 I N 1.025 121.588 120.570 -0.012 0.000 2.252 49 I HA -0.174 3.996 4.170 0.000 0.000 0.245 49 I C 2.344 178.494 176.117 0.056 0.000 1.102 49 I CA 0.945 62.276 61.300 0.052 0.000 1.385 49 I CB -1.298 36.756 38.000 0.089 0.000 1.064 49 I HN -0.062 nan 8.210 nan 0.000 0.414 50 A N 0.778 123.599 122.820 0.001 0.000 1.902 50 A HA -0.253 4.067 4.320 0.000 0.000 0.217 50 A C 2.467 180.046 177.584 -0.008 0.000 1.181 50 A CA 1.948 53.980 52.037 -0.008 0.000 0.623 50 A CB -0.541 18.433 19.000 -0.043 0.000 0.818 50 A HN 0.408 nan 8.150 nan 0.000 0.443 51 K N -0.473 119.903 120.400 -0.039 0.000 2.062 51 K HA -0.120 4.200 4.320 0.000 0.000 0.205 51 K C 2.302 178.839 176.600 -0.106 0.000 1.051 51 K CA 1.245 57.500 56.287 -0.054 0.000 0.941 51 K CB -0.210 32.257 32.500 -0.056 0.000 0.719 51 K HN 0.420 nan 8.250 nan 0.000 0.440 52 R N -0.628 119.750 120.500 -0.202 0.000 2.096 52 R HA -0.137 4.203 4.340 0.000 0.000 0.235 52 R C 0.790 176.762 176.300 -0.547 0.000 1.127 52 R CA 1.521 57.360 56.100 -0.436 0.000 0.968 52 R CB -0.013 29.885 30.300 -0.670 0.000 0.861 52 R HN 0.255 nan 8.270 nan 0.000 0.440 53 Y N -0.957 119.341 120.300 -0.004 0.000 2.584 53 Y HA 0.348 4.898 4.550 0.000 0.000 0.254 53 Y C 0.978 176.892 175.900 0.023 0.000 1.177 53 Y CA -0.009 58.096 58.100 0.010 0.000 1.216 53 Y CB 1.023 39.486 38.460 0.005 0.000 1.172 53 Y HN 0.278 nan 8.280 nan 0.000 0.529 54 G N 1.199 110.056 108.800 0.095 0.000 2.249 54 G HA2 -0.288 3.672 3.960 0.000 0.000 0.273 54 G HA3 -0.288 3.672 3.960 0.000 0.000 0.273 54 G C -0.124 174.840 174.900 0.105 0.000 1.036 54 G CA 0.071 45.221 45.100 0.083 0.000 0.824 54 G HN 0.309 nan 8.290 nan 0.000 0.504 55 L N -0.709 120.572 121.223 0.098 0.000 2.350 55 L HA 0.531 4.871 4.340 0.000 0.000 0.275 55 L C 1.116 178.025 176.870 0.066 0.000 1.099 55 L CA -0.930 53.969 54.840 0.098 0.000 0.808 55 L CB 1.076 43.127 42.059 -0.014 0.000 1.149 55 L HN 0.264 nan 8.230 nan 0.000 0.442 56 R N 1.488 122.063 120.500 0.124 0.000 2.297 56 R HA 0.235 4.575 4.340 0.000 0.000 0.308 56 R C -0.192 176.150 176.300 0.069 0.000 1.029 56 R CA -0.288 55.869 56.100 0.094 0.000 0.929 56 R CB 1.386 31.761 30.300 0.125 0.000 1.046 56 R HN 0.666 nan 8.270 nan 0.000 0.461 57 S N 2.062 117.771 115.700 0.016 0.000 2.510 57 S HA 0.415 4.885 4.470 0.000 0.000 0.279 57 S C -0.264 174.352 174.600 0.026 0.000 1.284 57 S CA -0.002 58.189 58.200 -0.016 0.000 1.059 57 S CB 0.644 63.830 63.200 -0.024 0.000 0.901 57 S HN 0.769 nan 8.310 nan 0.000 0.491 58 G N 1.572 110.393 108.800 0.034 0.000 2.619 58 G HA2 0.538 4.498 3.960 0.000 0.000 0.296 58 G HA3 0.538 4.498 3.960 0.000 0.000 0.296 58 G C 0.173 175.100 174.900 0.045 0.000 1.334 58 G CA -0.329 44.816 45.100 0.075 0.000 0.934 58 G HN 1.115 nan 8.290 nan 0.000 0.476 59 V N -2.028 117.900 119.914 0.023 0.000 3.432 59 V HA 0.690 4.810 4.120 0.000 0.000 0.298 59 V C 0.658 176.724 176.094 -0.048 0.000 1.464 59 V CA 0.514 62.821 62.300 0.012 0.000 1.046 59 V CB 0.255 32.109 31.823 0.053 0.000 0.887 59 V HN 1.199 nan 8.190 nan 0.000 0.441 60 G N 0.248 109.018 108.800 -0.051 0.000 2.718 60 G HA2 0.701 4.661 3.960 0.000 0.000 0.295 60 G HA3 0.701 4.661 3.960 0.000 0.000 0.295 60 G C -2.257 172.641 174.900 -0.004 0.000 1.421 60 G CA -0.723 44.328 45.100 -0.081 0.000 0.902 60 G HN 0.331 nan 8.290 nan 0.000 0.501 61 L N 0.548 121.771 121.223 0.000 0.000 2.513 61 L HA 0.855 5.195 4.340 0.000 0.000 0.261 61 L C -0.450 176.410 176.870 -0.017 0.000 0.945 61 L CA -0.474 54.358 54.840 -0.014 0.000 0.848 61 L CB 2.034 44.083 42.059 -0.017 0.000 1.334 61 L HN 1.125 nan 8.230 nan 0.000 0.407 62 A N 2.881 125.667 122.820 -0.058 0.000 2.337 62 A HA 0.786 5.106 4.320 0.000 0.000 0.329 62 A C 0.885 178.419 177.584 -0.085 0.000 1.146 62 A CA -0.019 52.000 52.037 -0.031 0.000 0.800 62 A CB 1.466 20.487 19.000 0.035 0.000 1.220 62 A HN 1.293 nan 8.150 nan 0.000 0.472 63 A N 2.541 125.336 122.820 -0.042 0.000 1.948 63 A HA -0.037 4.283 4.320 0.000 0.000 0.220 63 A C -0.483 177.051 177.584 -0.082 0.000 1.177 63 A CA 2.254 54.258 52.037 -0.054 0.000 0.636 63 A CB -1.530 17.457 19.000 -0.020 0.000 0.815 63 A HN 0.588 nan 8.150 nan 0.000 0.449 64 P HA -0.170 nan 4.420 nan 0.000 0.219 64 P C 1.239 178.438 177.300 -0.168 0.000 1.146 64 P CA 1.319 64.363 63.100 -0.092 0.000 0.808 64 P CB -0.124 31.546 31.700 -0.050 0.000 0.779 65 Q N -0.658 119.007 119.800 -0.225 0.000 2.364 65 Q HA -0.053 4.287 4.340 0.000 0.000 0.207 65 Q C 1.459 177.320 176.000 -0.232 0.000 0.970 65 Q CA 0.776 56.421 55.803 -0.264 0.000 0.888 65 Q CB -0.403 28.141 28.738 -0.324 0.000 0.951 65 Q HN 0.441 nan 8.270 nan 0.000 0.469 66 I N -3.188 117.266 120.570 -0.192 0.000 3.816 66 I HA 0.251 4.421 4.170 0.000 0.000 0.334 66 I C -0.046 175.985 176.117 -0.144 0.000 1.551 66 I CA -0.350 60.851 61.300 -0.165 0.000 1.153 66 I CB -0.175 37.745 38.000 -0.134 0.000 1.197 66 I HN 0.119 nan 8.210 nan 0.000 0.439 67 N N 1.802 120.390 118.700 -0.188 0.000 2.776 67 N HA -0.148 4.592 4.740 0.000 0.000 0.249 67 N C -0.611 174.852 175.510 -0.078 0.000 1.111 67 N CA 0.175 53.123 53.050 -0.170 0.000 0.711 67 N CB -0.428 37.957 38.487 -0.170 0.000 1.065 67 N HN 0.553 nan 8.380 nan 0.000 0.556 68 I N 1.022 121.552 120.570 -0.068 0.000 2.411 68 I HA 0.078 4.248 4.170 0.000 0.000 0.284 68 I C 0.429 176.531 176.117 -0.024 0.000 1.012 68 I CA -0.371 60.908 61.300 -0.034 0.000 1.119 68 I CB 1.702 39.685 38.000 -0.028 0.000 1.261 68 I HN 0.005 nan 8.210 nan 0.000 0.448 69 S N 7.161 122.857 115.700 -0.008 0.000 4.120 69 S HA 0.296 4.766 4.470 0.000 0.000 0.196 69 S C -0.205 174.401 174.600 0.009 0.000 1.447 69 S CA -0.259 57.943 58.200 0.003 0.000 0.939 69 S CB -0.654 62.554 63.200 0.013 0.000 1.496 69 S HN 0.467 nan 8.310 nan 0.000 0.460 70 K N 1.412 121.817 120.400 0.008 0.000 2.477 70 K HA 0.384 4.704 4.320 0.000 0.000 0.255 70 K C -0.612 176.001 176.600 0.021 0.000 0.952 70 K CA -0.919 55.377 56.287 0.015 0.000 0.826 70 K CB 1.611 34.118 32.500 0.012 0.000 1.331 70 K HN 0.186 nan 8.250 nan 0.000 0.437 71 R N 2.363 122.880 120.500 0.028 0.000 3.268 71 R HA 0.245 4.585 4.340 0.000 0.000 0.217 71 R C -0.391 175.935 176.300 0.043 0.000 1.568 71 R CA 0.272 56.395 56.100 0.038 0.000 1.322 71 R CB -0.222 30.102 30.300 0.039 0.000 1.280 71 R HN 0.345 nan 8.270 nan 0.000 0.667 72 M N 3.278 122.903 119.600 0.041 0.000 2.446 72 M HA 0.526 5.006 4.480 0.000 0.000 0.294 72 M C -0.627 175.701 176.300 0.047 0.000 1.158 72 M CA -0.869 54.459 55.300 0.046 0.000 0.899 72 M CB 2.628 35.248 32.600 0.034 0.000 1.687 72 M HN 0.304 nan 8.290 nan 0.000 0.455 73 I N -0.600 120.007 120.570 0.061 0.000 2.969 73 I HA 1.041 5.212 4.170 0.000 0.000 0.307 73 I C -1.388 174.760 176.117 0.052 0.000 1.149 73 I CA -0.907 60.423 61.300 0.050 0.000 1.008 73 I CB 2.370 40.404 38.000 0.057 0.000 1.232 73 I HN 0.727 nan 8.210 nan 0.000 0.435 74 A N 3.983 126.817 122.820 0.023 0.000 2.371 74 A HA 0.834 5.154 4.320 0.000 0.000 0.311 74 A C -1.142 176.418 177.584 -0.040 0.000 1.068 74 A CA -0.634 51.420 52.037 0.029 0.000 0.744 74 A CB 1.802 20.828 19.000 0.044 0.000 1.239 74 A HN 0.563 nan 8.150 nan 0.000 0.435 75 V N 2.572 122.453 119.914 -0.055 0.000 2.588 75 V HA 0.588 4.708 4.120 0.000 0.000 0.304 75 V C -1.068 175.035 176.094 0.015 0.000 1.042 75 V CA -0.381 61.816 62.300 -0.171 0.000 0.877 75 V CB 1.554 32.979 31.823 -0.664 0.000 0.996 75 V HN 0.798 nan 8.190 nan 0.000 0.425 76 L N 6.913 128.146 121.223 0.018 0.000 2.529 76 L HA 0.603 4.943 4.340 0.000 0.000 0.258 76 L C -0.922 176.007 176.870 0.099 0.000 1.032 76 L CA 0.306 55.189 54.840 0.072 0.000 0.899 76 L CB 0.970 43.053 42.059 0.040 0.000 1.174 76 L HN 0.564 nan 8.230 nan 0.000 0.458 77 I N 6.965 127.648 120.570 0.188 0.000 2.328 77 I HA 0.395 4.565 4.170 0.000 0.000 0.287 77 I C -1.902 174.351 176.117 0.225 0.000 1.012 77 I CA -1.737 59.708 61.300 0.241 0.000 1.195 77 I CB 1.413 39.620 38.000 0.345 0.000 1.350 77 I HN 0.403 nan 8.210 nan 0.000 0.464 78 P HA -0.028 nan 4.420 nan 0.000 0.272 78 P C -0.434 176.924 177.300 0.096 0.000 1.240 78 P CA -0.292 62.864 63.100 0.094 0.000 0.791 78 P CB 0.670 32.405 31.700 0.059 0.000 0.978 79 D N 1.180 121.608 120.400 0.046 0.000 2.586 79 D HA -0.116 4.524 4.640 0.000 0.000 0.234 79 D C 0.666 176.984 176.300 0.029 0.000 1.132 79 D CA 0.389 54.404 54.000 0.025 0.000 0.860 79 D CB 0.183 40.983 40.800 -0.000 0.000 1.159 79 D HN 0.315 nan 8.370 nan 0.000 0.490 80 D N 2.640 123.057 120.400 0.028 0.000 2.319 80 D HA 0.113 4.753 4.640 0.000 0.000 0.230 80 D C 1.360 177.644 176.300 -0.026 0.000 1.094 80 D CA 0.469 54.460 54.000 -0.014 0.000 0.856 80 D CB 0.003 40.780 40.800 -0.038 0.000 0.915 80 D HN 0.604 nan 8.370 nan 0.000 0.517 81 G N 0.105 108.898 108.800 -0.012 0.000 2.238 81 G HA2 -0.317 3.644 3.960 0.000 0.000 0.217 81 G HA3 -0.317 3.644 3.960 0.000 0.000 0.217 81 G C 1.093 175.985 174.900 -0.013 0.000 0.996 81 G CA 0.469 45.560 45.100 -0.015 0.000 0.632 81 G HN 0.655 nan 8.290 nan 0.000 0.503 82 S N -0.032 115.662 115.700 -0.010 0.000 2.535 82 S HA 0.460 4.930 4.470 0.000 0.000 0.214 82 S C 2.135 176.727 174.600 -0.013 0.000 0.980 82 S CA 1.466 59.661 58.200 -0.009 0.000 0.907 82 S CB 0.648 63.848 63.200 -0.001 0.000 0.790 82 S HN 2.386 nan 8.310 nan 0.000 0.510 83 G N 1.189 109.979 108.800 -0.017 0.000 2.213 83 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 83 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 83 G C -0.079 174.790 174.900 -0.052 0.000 0.991 83 G CA -0.082 45.000 45.100 -0.031 0.000 0.629 83 G HN 0.551 nan 8.290 nan 0.000 0.517 84 K N 1.157 121.533 120.400 -0.040 0.000 2.349 84 K HA 0.541 4.861 4.320 0.000 0.000 0.288 84 K C -0.099 176.429 176.600 -0.120 0.000 1.058 84 K CA 0.477 56.707 56.287 -0.094 0.000 0.953 84 K CB 1.353 33.859 32.500 0.011 0.000 0.997 84 K HN 0.160 nan 8.250 nan 0.000 0.477 85 S N 2.957 118.468 115.700 -0.315 0.000 2.569 85 S HA 0.538 5.008 4.470 0.000 0.000 0.280 85 S C -1.848 172.473 174.600 -0.465 0.000 1.111 85 S CA -0.746 57.333 58.200 -0.203 0.000 0.887 85 S CB 0.617 63.751 63.200 -0.109 0.000 1.095 85 S HN 0.434 nan 8.310 nan 0.000 0.476 86 Y N 1.934 122.319 120.300 0.142 0.000 2.332 86 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 86 Y C -0.434 175.550 175.900 0.139 0.000 0.978 86 Y CA -0.825 57.437 58.100 0.270 0.000 1.205 86 Y CB 1.584 40.291 38.460 0.411 0.000 1.131 86 Y HN 0.563 nan 8.280 nan 0.000 0.462 87 D N 3.533 123.909 120.400 -0.039 0.000 2.389 87 D HA 0.280 4.920 4.640 0.000 0.000 0.256 87 D C -1.837 174.278 176.300 -0.310 0.000 1.239 87 D CA -0.462 53.481 54.000 -0.095 0.000 0.925 87 D CB 0.256 40.972 40.800 -0.140 0.000 1.145 87 D HN 0.361 nan 8.370 nan 0.000 0.542 88 Y N 1.811 122.207 120.300 0.160 0.000 2.421 88 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 88 Y C 0.178 176.153 175.900 0.124 0.000 0.996 88 Y CA -0.868 57.337 58.100 0.175 0.000 1.046 88 Y CB 2.154 40.814 38.460 0.333 0.000 1.226 88 Y HN 0.122 nan 8.280 nan 0.000 0.445 89 M N 5.552 125.291 119.600 0.231 0.000 2.072 89 M HA 0.504 4.985 4.480 0.000 0.000 0.331 89 M C -1.390 175.015 176.300 0.174 0.000 1.004 89 M CA -0.241 55.151 55.300 0.154 0.000 0.952 89 M CB 0.952 33.607 32.600 0.092 0.000 1.511 89 M HN 0.443 nan 8.290 nan 0.000 0.422 90 L N 3.539 124.863 121.223 0.169 0.000 2.346 90 L HA 0.764 5.105 4.340 0.000 0.000 0.274 90 L C -0.669 176.261 176.870 0.101 0.000 1.007 90 L CA -1.174 53.755 54.840 0.149 0.000 0.818 90 L CB 2.250 44.419 42.059 0.183 0.000 1.284 90 L HN 0.321 nan 8.230 nan 0.000 0.424 91 V N 1.766 121.728 119.914 0.080 0.000 2.513 91 V HA 0.320 4.440 4.120 0.000 0.000 0.299 91 V C -0.012 176.113 176.094 0.052 0.000 1.035 91 V CA -0.746 61.589 62.300 0.059 0.000 0.889 91 V CB 1.491 33.343 31.823 0.048 0.000 0.988 91 V HN 0.896 nan 8.190 nan 0.000 0.440 92 N N 1.815 120.543 118.700 0.046 0.000 2.716 92 N HA -0.121 4.619 4.740 0.000 0.000 0.250 92 N C -2.217 173.316 175.510 0.039 0.000 1.033 92 N CA 0.554 53.627 53.050 0.039 0.000 0.727 92 N CB -1.239 37.266 38.487 0.030 0.000 0.950 92 N HN 0.552 nan 8.380 nan 0.000 0.541 93 P HA 0.092 nan 4.420 nan 0.000 0.271 93 P C -0.081 177.238 177.300 0.033 0.000 1.216 93 P CA 0.471 63.599 63.100 0.047 0.000 0.771 93 P CB 0.716 32.471 31.700 0.092 0.000 0.864 94 K N 2.709 123.111 120.400 0.002 0.000 2.501 94 K HA 0.510 4.830 4.320 0.000 0.000 0.252 94 K C -0.793 175.775 176.600 -0.054 0.000 0.934 94 K CA -0.973 55.312 56.287 -0.003 0.000 0.797 94 K CB 1.471 33.974 32.500 0.005 0.000 1.270 94 K HN 0.227 nan 8.250 nan 0.000 0.431 95 I N 3.971 124.496 120.570 -0.075 0.000 2.396 95 I HA -0.012 4.159 4.170 0.000 0.000 0.289 95 I C 1.262 177.240 176.117 -0.232 0.000 1.056 95 I CA -0.533 60.629 61.300 -0.230 0.000 1.365 95 I CB 1.363 39.134 38.000 -0.382 0.000 1.407 95 I HN 0.670 nan 8.210 nan 0.000 0.509 96 V N 1.657 121.439 119.914 -0.219 0.000 3.565 96 V HA 0.196 4.316 4.120 0.000 0.000 0.260 96 V C 0.680 176.697 176.094 -0.129 0.000 1.231 96 V CA 0.180 62.410 62.300 -0.117 0.000 1.100 96 V CB 0.607 32.386 31.823 -0.074 0.000 0.807 96 V HN 0.641 nan 8.190 nan 0.000 0.454 97 S N 0.251 115.796 115.700 -0.259 0.000 2.594 97 S HA 0.657 5.127 4.470 0.000 0.000 0.296 97 S C -1.317 173.066 174.600 -0.362 0.000 1.124 97 S CA -0.446 57.646 58.200 -0.181 0.000 1.011 97 S CB 0.751 63.882 63.200 -0.115 0.000 1.016 97 S HN 0.664 nan 8.310 nan 0.000 0.485 98 H N 1.749 120.684 119.070 -0.226 0.000 2.587 98 H HA 0.441 4.998 4.556 0.000 0.000 0.325 98 H C 0.214 175.394 175.328 -0.246 0.000 1.012 98 H CA -0.424 55.351 56.048 -0.456 0.000 1.213 98 H CB 1.522 30.771 29.762 -0.856 0.000 1.431 98 H HN 0.520 nan 8.280 nan 0.000 0.492 99 S N 2.435 118.138 115.700 0.005 0.000 2.549 99 S HA 0.011 4.481 4.470 0.000 0.000 0.286 99 S C 1.319 176.062 174.600 0.238 0.000 1.314 99 S CA -0.541 57.725 58.200 0.110 0.000 1.062 99 S CB 0.473 63.739 63.200 0.110 0.000 0.865 99 S HN 0.442 nan 8.310 nan 0.000 0.498 100 V N 4.049 124.060 119.914 0.161 0.000 2.379 100 V HA -0.054 4.066 4.120 0.000 0.000 0.245 100 V C 1.709 177.899 176.094 0.161 0.000 1.044 100 V CA 1.623 64.025 62.300 0.171 0.000 1.036 100 V CB -0.916 30.966 31.823 0.098 0.000 0.664 100 V HN 0.958 nan 8.190 nan 0.000 0.453 101 Q N 1.262 121.138 119.800 0.127 0.000 2.300 101 Q HA 0.011 4.351 4.340 0.000 0.000 0.280 101 Q C -0.156 175.924 176.000 0.132 0.000 1.033 101 Q CA 0.313 56.184 55.803 0.113 0.000 0.903 101 Q CB 0.443 29.234 28.738 0.089 0.000 1.195 101 Q HN 0.600 nan 8.270 nan 0.000 0.386 102 E N 1.223 121.508 120.200 0.142 0.000 2.283 102 E HA 0.636 4.986 4.350 0.000 0.000 0.267 102 E C -1.194 175.517 176.600 0.185 0.000 1.045 102 E CA -0.583 55.914 56.400 0.161 0.000 0.884 102 E CB 1.566 31.401 29.700 0.226 0.000 1.106 102 E HN 0.666 nan 8.360 nan 0.000 0.408 103 A N 1.739 124.657 122.820 0.163 0.000 2.539 103 A HA 0.696 5.016 4.320 0.000 0.000 0.296 103 A C -1.779 175.878 177.584 0.121 0.000 1.073 103 A CA -0.709 51.380 52.037 0.086 0.000 0.700 103 A CB 0.993 19.997 19.000 0.007 0.000 1.296 103 A HN 0.639 nan 8.150 nan 0.000 0.405 104 Y N -1.041 119.227 120.300 -0.053 0.000 2.581 104 Y HA 0.708 5.258 4.550 0.000 0.000 0.337 104 Y C -1.339 174.526 175.900 -0.059 0.000 1.108 104 Y CA -1.414 56.612 58.100 -0.124 0.000 1.033 104 Y CB 0.972 39.235 38.460 -0.328 0.000 1.318 104 Y HN 0.534 nan 8.280 nan 0.000 0.459 105 L N 4.339 125.617 121.223 0.093 0.000 2.319 105 L HA 0.294 4.634 4.340 0.000 0.000 0.280 105 L C -1.403 175.565 176.870 0.164 0.000 1.099 105 L CA -1.811 53.063 54.840 0.056 0.000 0.828 105 L CB 1.179 43.276 42.059 0.064 0.000 1.150 105 L HN 0.585 nan 8.230 nan 0.000 0.442 106 P HA -0.131 nan 4.420 nan 0.000 0.222 106 P C 1.063 178.428 177.300 0.107 0.000 1.147 106 P CA 1.140 64.361 63.100 0.201 0.000 0.790 106 P CB 0.015 31.781 31.700 0.109 0.000 0.780 107 T N -4.749 109.834 114.554 0.048 0.000 3.144 107 T HA 0.465 4.816 4.350 0.000 0.000 0.249 107 T C 1.039 175.746 174.700 0.012 0.000 1.089 107 T CA 0.191 62.301 62.100 0.018 0.000 0.989 107 T CB -0.457 68.402 68.868 -0.016 0.000 0.992 107 T HN 0.354 nan 8.240 nan 0.000 0.540 108 G N 0.916 109.733 108.800 0.028 0.000 2.568 108 G HA2 -0.087 3.874 3.960 0.000 0.000 0.222 108 G HA3 -0.087 3.874 3.960 0.000 0.000 0.222 108 G C -1.106 173.765 174.900 -0.048 0.000 1.321 108 G CA -0.549 44.561 45.100 0.016 0.000 0.893 108 G HN 0.583 nan 8.290 nan 0.000 0.569 109 E N -0.848 119.256 120.200 -0.160 0.000 2.343 109 E HA 0.606 4.956 4.350 0.000 0.000 0.270 109 E C 0.326 176.457 176.600 -0.781 0.000 0.895 109 E CA -0.398 55.775 56.400 -0.378 0.000 0.767 109 E CB 2.016 31.521 29.700 -0.326 0.000 1.248 109 E HN 0.962 nan 8.360 nan 0.000 0.440 113 S N 0.251 116.025 115.700 0.123 0.000 2.593 113 S HA 0.207 4.677 4.470 0.000 0.000 0.217 113 S C 0.492 175.191 174.600 0.165 0.000 0.966 113 S CA 0.258 58.520 58.200 0.104 0.000 0.914 113 S CB 0.449 63.696 63.200 0.078 0.000 0.776 113 S HN 0.060 nan 8.310 nan 0.000 0.523 114 V N 2.564 122.613 119.914 0.225 0.000 2.350 114 V HA 0.280 4.400 4.120 0.000 0.000 0.285 114 V C -0.000 176.207 176.094 0.189 0.000 1.014 114 V CA -0.576 61.877 62.300 0.256 0.000 0.831 114 V CB 1.650 33.743 31.823 0.451 0.000 1.000 114 V HN 0.195 nan 8.190 nan 0.000 0.433 115 D N 1.466 121.946 120.400 0.135 0.000 2.301 115 D HA 0.035 4.675 4.640 0.000 0.000 0.206 115 D C 0.073 176.427 176.300 0.090 0.000 0.979 115 D CA 0.700 54.759 54.000 0.100 0.000 0.874 115 D CB 0.592 41.437 40.800 0.075 0.000 0.968 115 D HN 0.502 nan 8.370 nan 0.000 0.510 116 D N 1.591 122.045 120.400 0.091 0.000 2.443 116 D HA 0.181 4.821 4.640 0.000 0.000 0.221 116 D C -0.334 176.028 176.300 0.103 0.000 1.097 116 D CA -0.291 53.750 54.000 0.067 0.000 0.865 116 D CB 0.299 41.115 40.800 0.028 0.000 1.034 116 D HN -0.061 nan 8.370 nan 0.000 0.511 117 N N 0.136 118.907 118.700 0.119 0.000 2.454 117 N HA 0.176 4.916 4.740 0.000 0.000 0.254 117 N C -0.515 175.092 175.510 0.162 0.000 1.228 117 N CA 0.082 53.239 53.050 0.178 0.000 0.900 117 N CB 1.167 39.727 38.487 0.122 0.000 1.089 117 N HN 0.060 nan 8.380 nan 0.000 0.449 118 V N 1.430 121.513 119.914 0.281 0.000 2.378 118 V HA 0.574 4.694 4.120 0.000 0.000 0.288 118 V C 0.170 176.413 176.094 0.249 0.000 1.016 118 V CA -0.995 61.425 62.300 0.201 0.000 0.840 118 V CB 1.094 32.987 31.823 0.118 0.000 0.994 118 V HN 0.794 nan 8.190 nan 0.000 0.431 119 A N 3.640 126.544 122.820 0.139 0.000 2.371 119 A HA 0.869 5.189 4.320 0.000 0.000 0.257 119 A C 0.659 178.315 177.584 0.120 0.000 1.089 119 A CA 0.535 52.641 52.037 0.115 0.000 0.794 119 A CB 0.471 19.511 19.000 0.067 0.000 1.029 119 A HN 1.981 nan 8.150 nan 0.000 0.488 120 G N 0.008 108.869 108.800 0.101 0.000 2.326 120 G HA2 0.330 4.291 3.960 0.000 0.000 0.478 120 G HA3 0.330 4.291 3.960 0.000 0.000 0.478 120 G C -0.945 173.987 174.900 0.053 0.000 1.551 120 G CA -0.970 44.177 45.100 0.078 0.000 0.946 120 G HN 0.842 nan 8.290 nan 0.000 0.671 121 L N 0.528 121.721 121.223 -0.051 0.000 2.426 121 L HA 0.460 4.800 4.340 0.000 0.000 0.271 121 L C 0.449 177.243 176.870 -0.127 0.000 1.169 121 L CA -0.745 53.983 54.840 -0.188 0.000 0.836 121 L CB 1.235 42.961 42.059 -0.556 0.000 1.112 121 L HN 0.323 nan 8.230 nan 0.000 0.465 122 V N 3.077 122.935 119.914 -0.093 0.000 2.275 122 V HA 0.196 4.316 4.120 0.000 0.000 0.272 122 V C 0.136 176.169 176.094 -0.102 0.000 1.028 122 V CA -0.653 61.648 62.300 0.001 0.000 0.810 122 V CB 0.372 32.255 31.823 0.100 0.000 1.043 122 V HN 0.557 nan 8.190 nan 0.000 0.453 123 H N 5.447 124.471 119.070 -0.077 0.000 2.848 123 H HA 0.468 5.025 4.556 0.000 0.000 0.317 123 H C 0.129 175.370 175.328 -0.144 0.000 1.046 123 H CA 0.284 56.280 56.048 -0.087 0.000 1.470 123 H CB 1.082 30.739 29.762 -0.174 0.000 1.483 123 H HN 0.528 nan 8.280 nan 0.000 0.548 124 R N 1.373 121.867 120.500 -0.009 0.000 2.905 124 R HA 0.254 4.594 4.340 0.000 0.000 0.260 124 R C -0.611 175.615 176.300 -0.123 0.000 1.086 124 R CA -1.104 54.919 56.100 -0.128 0.000 0.978 124 R CB 1.354 31.612 30.300 -0.071 0.000 1.215 124 R HN 0.643 nan 8.270 nan 0.000 0.480 125 H N 0.725 119.837 119.070 0.070 0.000 2.848 125 H HA -0.012 4.544 4.556 0.000 0.000 0.317 125 H C 0.899 176.255 175.328 0.047 0.000 1.046 125 H CA 0.096 56.191 56.048 0.077 0.000 1.470 125 H CB 0.752 30.567 29.762 0.089 0.000 1.483 125 H HN 0.531 nan 8.280 nan 0.000 0.548 126 N N 2.573 121.358 118.700 0.143 0.000 2.188 126 N HA -0.104 4.636 4.740 0.000 0.000 0.184 126 N C -0.269 175.277 175.510 0.061 0.000 1.018 126 N CA 1.064 54.163 53.050 0.082 0.000 0.858 126 N CB 0.438 38.965 38.487 0.067 0.000 0.989 126 N HN 0.502 nan 8.380 nan 0.000 0.426 127 R N -0.093 120.451 120.500 0.073 0.000 2.599 127 R HA 0.523 4.863 4.340 0.000 0.000 0.295 127 R C -0.702 175.593 176.300 -0.008 0.000 0.963 127 R CA -0.708 55.403 56.100 0.019 0.000 0.883 127 R CB 1.949 32.256 30.300 0.012 0.000 1.171 127 R HN 0.200 nan 8.270 nan 0.000 0.450 128 I N -2.218 118.307 120.570 -0.074 0.000 2.994 128 I HA 0.579 4.750 4.170 0.000 0.000 0.306 128 I C -1.004 175.005 176.117 -0.181 0.000 1.195 128 I CA -0.783 60.424 61.300 -0.154 0.000 1.001 128 I CB 2.872 40.767 38.000 -0.174 0.000 1.244 128 I HN 0.307 nan 8.210 nan 0.000 0.437 129 T N 5.057 119.482 114.554 -0.214 0.000 2.792 129 T HA 0.658 5.008 4.350 0.000 0.000 0.280 129 T C -0.371 174.196 174.700 -0.221 0.000 0.990 129 T CA -0.280 61.703 62.100 -0.195 0.000 0.960 129 T CB 1.415 70.195 68.868 -0.146 0.000 0.939 129 T HN 0.392 nan 8.240 nan 0.000 0.439 130 I N 2.795 123.227 120.570 -0.229 0.000 2.474 130 I HA 0.450 4.620 4.170 0.000 0.000 0.294 130 I C 0.032 176.057 176.117 -0.154 0.000 1.005 130 I CA -0.916 60.263 61.300 -0.202 0.000 1.113 130 I CB 1.897 39.740 38.000 -0.261 0.000 1.289 130 I HN 0.286 nan 8.210 nan 0.000 0.436 131 K N 4.634 124.974 120.400 -0.102 0.000 2.221 131 K HA 0.877 5.197 4.320 0.000 0.000 0.258 131 K C -0.939 175.637 176.600 -0.040 0.000 0.944 131 K CA -0.523 55.724 56.287 -0.066 0.000 0.823 131 K CB 2.411 34.884 32.500 -0.046 0.000 1.113 131 K HN 0.729 nan 8.250 nan 0.000 0.431 132 A N 2.116 124.922 122.820 -0.023 0.000 2.557 132 A HA 0.604 4.924 4.320 0.000 0.000 0.292 132 A C -1.641 175.956 177.584 0.021 0.000 1.139 132 A CA -0.910 51.132 52.037 0.007 0.000 0.665 132 A CB 1.221 20.235 19.000 0.023 0.000 1.285 132 A HN 0.427 nan 8.150 nan 0.000 0.433 133 K N 1.102 121.524 120.400 0.037 0.000 2.208 133 K HA 0.513 4.834 4.320 0.000 0.000 0.247 133 K C -0.899 175.739 176.600 0.063 0.000 0.953 133 K CA -0.464 55.848 56.287 0.042 0.000 0.837 133 K CB 1.596 34.117 32.500 0.035 0.000 1.131 133 K HN 0.902 nan 8.250 nan 0.000 0.431 134 D N -0.258 120.182 120.400 0.067 0.000 2.506 134 D HA 0.090 4.730 4.640 0.000 0.000 0.272 134 D C 1.166 177.502 176.300 0.060 0.000 1.214 134 D CA -0.581 53.468 54.000 0.082 0.000 1.067 134 D CB 0.474 41.327 40.800 0.088 0.000 1.117 134 D HN 0.463 nan 8.370 nan 0.000 0.578 135 I N -0.778 119.827 120.570 0.058 0.000 2.567 135 I HA -0.185 3.985 4.170 0.000 0.000 0.257 135 I C 1.057 177.193 176.117 0.033 0.000 1.184 135 I CA 1.224 62.550 61.300 0.043 0.000 1.451 135 I CB 0.103 38.127 38.000 0.039 0.000 1.089 135 I HN 0.258 nan 8.210 nan 0.000 0.441 136 E N 0.393 120.612 120.200 0.032 0.000 2.463 136 E HA 0.156 4.507 4.350 0.000 0.000 0.193 136 E C 1.301 177.915 176.600 0.024 0.000 1.041 136 E CA 0.663 57.077 56.400 0.024 0.000 0.879 136 E CB 0.438 30.151 29.700 0.021 0.000 0.997 136 E HN 0.563 nan 8.360 nan 0.000 0.478 137 G N 1.732 110.549 108.800 0.029 0.000 2.159 137 G HA2 -0.239 3.721 3.960 0.000 0.000 0.256 137 G HA3 -0.239 3.721 3.960 0.000 0.000 0.256 137 G C 0.317 175.232 174.900 0.025 0.000 0.977 137 G CA -0.009 45.106 45.100 0.026 0.000 0.652 137 G HN 0.174 nan 8.290 nan 0.000 0.531 138 N N 1.148 119.865 118.700 0.029 0.000 2.424 138 N HA 0.371 5.111 4.740 0.000 0.000 0.257 138 N C -0.441 175.088 175.510 0.030 0.000 1.250 138 N CA -0.134 52.932 53.050 0.027 0.000 0.946 138 N CB 0.543 39.047 38.487 0.028 0.000 1.175 138 N HN 0.193 nan 8.380 nan 0.000 0.477 139 D N 0.844 121.259 120.400 0.024 0.000 2.264 139 D HA 0.330 4.970 4.640 0.000 0.000 0.250 139 D C 0.086 176.400 176.300 0.024 0.000 1.113 139 D CA 0.008 54.020 54.000 0.020 0.000 0.871 139 D CB 1.179 41.984 40.800 0.010 0.000 1.167 139 D HN 0.199 nan 8.370 nan 0.000 0.447 140 I N 1.420 122.002 120.570 0.020 0.000 2.465 140 I HA 0.263 4.434 4.170 0.000 0.000 0.291 140 I C -0.095 176.003 176.117 -0.033 0.000 1.014 140 I CA -0.671 60.639 61.300 0.016 0.000 1.093 140 I CB 1.684 39.711 38.000 0.045 0.000 1.267 140 I HN 0.285 nan 8.210 nan 0.000 0.431 141 Q N 6.261 126.032 119.800 -0.049 0.000 2.310 141 Q HA 0.648 4.988 4.340 0.000 0.000 0.270 141 Q C -1.963 173.960 176.000 -0.129 0.000 1.025 141 Q CA -0.549 55.201 55.803 -0.087 0.000 0.772 141 Q CB 2.149 30.850 28.738 -0.062 0.000 1.253 141 Q HN 0.613 nan 8.270 nan 0.000 0.450 142 L N 3.598 124.693 121.223 -0.213 0.000 2.329 142 L HA 0.642 4.982 4.340 0.000 0.000 0.279 142 L C -0.322 176.407 176.870 -0.235 0.000 1.014 142 L CA -0.869 53.802 54.840 -0.281 0.000 0.814 142 L CB 1.864 43.599 42.059 -0.541 0.000 1.257 142 L HN 0.575 nan 8.230 nan 0.000 0.424 143 R N 3.717 124.117 120.500 -0.167 0.000 2.310 143 R HA 0.714 5.054 4.340 0.000 0.000 0.324 143 R C -1.185 175.045 176.300 -0.116 0.000 0.955 143 R CA -0.468 55.556 56.100 -0.127 0.000 0.830 143 R CB 1.575 31.832 30.300 -0.072 0.000 1.154 143 R HN 0.479 nan 8.270 nan 0.000 0.458 144 L N 2.953 124.088 121.223 -0.147 0.000 2.354 144 L HA 0.632 4.972 4.340 0.000 0.000 0.264 144 L C -0.513 176.311 176.870 -0.077 0.000 1.008 144 L CA -0.929 53.831 54.840 -0.133 0.000 0.819 144 L CB 2.103 44.006 42.059 -0.260 0.000 1.339 144 L HN 0.556 nan 8.230 nan 0.000 0.420 145 K N 0.303 120.676 120.400 -0.045 0.000 2.532 145 K HA 0.830 5.150 4.320 0.000 0.000 0.265 145 K C 0.041 176.637 176.600 -0.008 0.000 0.948 145 K CA -0.293 55.985 56.287 -0.015 0.000 0.842 145 K CB 2.140 34.646 32.500 0.008 0.000 1.392 145 K HN 0.678 nan 8.250 nan 0.000 0.436 146 G N 1.696 110.502 108.800 0.009 0.000 2.574 146 G HA2 -0.440 3.520 3.960 0.000 0.000 0.286 146 G HA3 -0.440 3.520 3.960 0.000 0.000 0.286 146 G C 0.383 175.310 174.900 0.045 0.000 1.212 146 G CA 0.753 45.872 45.100 0.031 0.000 0.979 146 G HN 0.860 nan 8.290 nan 0.000 0.557 147 Y N 3.256 123.534 120.300 -0.037 0.000 2.114 147 Y HA -0.048 4.502 4.550 0.000 0.000 0.282 147 Y C 0.684 176.549 175.900 -0.057 0.000 1.165 147 Y CA 3.148 61.235 58.100 -0.021 0.000 1.148 147 Y CB -1.229 37.245 38.460 0.024 0.000 0.972 147 Y HN 0.346 nan 8.280 nan 0.000 0.504 148 P HA -0.191 nan 4.420 nan 0.000 0.215 148 P C 1.531 178.729 177.300 -0.170 0.000 1.153 148 P CA 2.533 65.370 63.100 -0.440 0.000 0.853 148 P CB -0.372 30.819 31.700 -0.849 0.000 0.788 149 A N -0.568 122.172 122.820 -0.133 0.000 1.908 149 A HA -0.208 4.112 4.320 0.000 0.000 0.218 149 A C 2.247 179.819 177.584 -0.020 0.000 1.181 149 A CA 1.565 53.569 52.037 -0.056 0.000 0.627 149 A CB -1.662 17.314 19.000 -0.040 0.000 0.818 149 A HN 0.115 nan 8.150 nan 0.000 0.445 150 I N -0.544 119.976 120.570 -0.083 0.000 2.179 150 I HA -0.227 3.943 4.170 0.000 0.000 0.242 150 I C 2.385 178.437 176.117 -0.108 0.000 1.088 150 I CA 1.280 62.534 61.300 -0.077 0.000 1.357 150 I CB -0.352 37.606 38.000 -0.070 0.000 1.051 150 I HN 0.173 nan 8.210 nan 0.000 0.409 151 V N 0.578 120.317 119.914 -0.291 0.000 2.287 151 V HA -0.305 3.815 4.120 0.000 0.000 0.248 151 V C 2.239 178.236 176.094 -0.161 0.000 1.053 151 V CA 2.063 64.169 62.300 -0.324 0.000 1.027 151 V CB -0.721 30.774 31.823 -0.546 0.000 0.646 151 V HN 0.242 nan 8.190 nan 0.000 0.447 152 F N 0.070 119.926 119.950 -0.158 0.000 2.186 152 F HA -0.182 4.346 4.527 0.000 0.000 0.299 152 F C 2.635 178.422 175.800 -0.022 0.000 1.090 152 F CA 1.664 59.616 58.000 -0.079 0.000 1.307 152 F CB -0.361 38.570 39.000 -0.116 0.000 1.019 152 F HN 0.140 nan 8.300 nan 0.000 0.489 153 Q N -1.146 118.748 119.800 0.157 0.000 2.124 153 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 153 Q C 2.000 178.058 176.000 0.097 0.000 0.977 153 Q CA 1.809 57.678 55.803 0.111 0.000 0.850 153 Q CB -0.415 28.370 28.738 0.078 0.000 0.901 153 Q HN 0.577 nan 8.270 nan 0.000 0.429 154 H N 0.413 119.463 119.070 -0.035 0.000 2.353 154 H HA -0.122 4.434 4.556 0.000 0.000 0.300 154 H C 1.741 177.025 175.328 -0.074 0.000 1.090 154 H CA 1.477 57.485 56.048 -0.066 0.000 1.327 154 H CB 0.436 30.159 29.762 -0.066 0.000 1.383 154 H HN 0.123 nan 8.280 nan 0.000 0.508 155 E N 0.613 120.951 120.200 0.230 0.000 2.072 155 E HA -0.119 4.231 4.350 0.000 0.000 0.191 155 E C 2.498 179.199 176.600 0.169 0.000 0.985 155 E CA 0.900 57.445 56.400 0.241 0.000 0.801 155 E CB -0.177 29.580 29.700 0.094 0.000 0.750 155 E HN 0.635 nan 8.360 nan 0.000 0.452 156 I N 1.589 122.234 120.570 0.125 0.000 2.286 156 I HA -0.246 3.924 4.170 0.000 0.000 0.248 156 I C 1.794 177.956 176.117 0.075 0.000 1.115 156 I CA 1.035 62.400 61.300 0.109 0.000 1.392 156 I CB -0.228 37.839 38.000 0.112 0.000 1.065 156 I HN -0.053 nan 8.210 nan 0.000 0.418 157 D N 0.140 120.554 120.400 0.023 0.000 2.158 157 D HA -0.211 4.429 4.640 0.000 0.000 0.197 157 D C 2.099 178.365 176.300 -0.056 0.000 0.995 157 D CA 1.260 55.238 54.000 -0.035 0.000 0.846 157 D CB -0.348 40.384 40.800 -0.113 0.000 0.941 157 D HN 0.368 nan 8.370 nan 0.000 0.456 158 H N 0.041 119.111 119.070 0.000 0.000 2.422 158 H HA -0.046 4.510 4.556 0.000 0.000 0.298 158 H C 2.200 177.528 175.328 0.000 0.000 1.098 158 H CA 0.636 56.679 56.048 -0.009 0.000 1.315 158 H CB -0.206 29.564 29.762 0.014 0.000 1.382 158 H HN 0.244 nan 8.280 nan 0.000 0.523 159 L N -0.039 121.267 121.223 0.138 0.000 2.376 159 L HA -0.103 4.238 4.340 0.000 0.000 0.219 159 L C 0.861 177.766 176.870 0.058 0.000 1.133 159 L CA 0.918 55.810 54.840 0.086 0.000 0.816 159 L CB -0.211 41.894 42.059 0.077 0.000 0.933 159 L HN 0.218 nan 8.230 nan 0.000 0.449 160 N N -0.457 118.271 118.700 0.047 0.000 2.214 160 N HA 0.167 4.907 4.740 0.000 0.000 0.214 160 N C 0.918 176.434 175.510 0.010 0.000 1.132 160 N CA 0.443 53.509 53.050 0.026 0.000 0.856 160 N CB 0.908 39.410 38.487 0.025 0.000 1.020 160 N HN 0.256 nan 8.380 nan 0.000 0.509 161 G N 0.614 109.427 108.800 0.021 0.000 2.176 161 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 161 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 161 G C -0.281 174.590 174.900 -0.048 0.000 1.024 161 G CA -0.024 45.082 45.100 0.010 0.000 0.755 161 G HN 0.176 nan 8.290 nan 0.000 0.507 162 V N 1.846 121.706 119.914 -0.090 0.000 2.459 162 V HA 0.732 4.852 4.120 0.000 0.000 0.295 162 V C 0.533 176.435 176.094 -0.320 0.000 1.029 162 V CA -0.823 61.361 62.300 -0.193 0.000 0.874 162 V CB 1.692 33.427 31.823 -0.147 0.000 0.985 162 V HN 0.334 nan 8.190 nan 0.000 0.438 163 M N 3.806 123.116 119.600 -0.484 0.000 2.598 163 M HA 0.394 4.875 4.480 0.000 0.000 0.317 163 M C 1.012 176.894 176.300 -0.697 0.000 1.201 163 M CA -0.601 54.278 55.300 -0.702 0.000 0.971 163 M CB 1.358 33.270 32.600 -1.147 0.000 1.657 163 M HN 0.736 nan 8.290 nan 0.000 0.470 164 F N 1.013 120.652 119.950 -0.518 0.000 2.161 164 F HA -0.239 4.288 4.527 0.000 0.000 0.300 164 F C 1.855 177.622 175.800 -0.054 0.000 1.089 164 F CA 1.310 59.190 58.000 -0.199 0.000 1.282 164 F CB -1.501 37.438 39.000 -0.102 0.000 1.010 164 F HN 0.624 nan 8.300 nan 0.000 0.485 165 Y N 0.034 119.782 120.300 -0.920 0.000 2.574 165 Y HA 0.043 4.594 4.550 0.000 0.000 0.294 165 Y C 1.370 177.124 175.900 -0.242 0.000 1.142 165 Y CA 0.254 58.042 58.100 -0.520 0.000 1.314 165 Y CB -1.725 36.326 38.460 -0.682 0.000 0.991 165 Y HN 0.062 nan 8.280 nan 0.000 0.555 166 D N 0.218 120.409 120.400 -0.347 0.000 2.264 166 D HA -0.142 4.498 4.640 0.000 0.000 0.208 166 D C 1.158 177.302 176.300 -0.260 0.000 0.966 166 D CA 1.506 55.349 54.000 -0.263 0.000 0.864 166 D CB -0.339 40.207 40.800 -0.423 0.000 0.933 166 D HN 0.654 nan 8.370 nan 0.000 0.499 167 H N -0.516 118.538 119.070 -0.028 0.000 2.551 167 H HA 0.227 4.783 4.556 0.000 0.000 0.266 167 H C 0.626 175.999 175.328 0.075 0.000 0.964 167 H CA -0.130 55.937 56.048 0.032 0.000 1.180 167 H CB 0.400 30.189 29.762 0.045 0.000 1.408 167 H HN 0.062 nan 8.280 nan 0.000 0.563 168 I N 1.903 122.574 120.570 0.168 0.000 2.471 168 I HA -0.067 4.103 4.170 0.000 0.000 0.286 168 I C 0.222 176.400 176.117 0.102 0.000 1.079 168 I CA -0.264 61.123 61.300 0.146 0.000 1.398 168 I CB 0.516 38.605 38.000 0.149 0.000 1.403 168 I HN 0.195 nan 8.210 nan 0.000 0.530 169 D N 7.222 127.687 120.400 0.109 0.000 2.338 169 D HA 0.023 4.664 4.640 0.000 0.000 0.255 169 D C 0.873 177.195 176.300 0.037 0.000 1.237 169 D CA 0.093 54.141 54.000 0.080 0.000 0.883 169 D CB 0.913 41.788 40.800 0.125 0.000 1.087 169 D HN 0.433 nan 8.370 nan 0.000 0.485 170 K N 2.743 123.146 120.400 0.004 0.000 2.283 170 K HA -0.086 4.234 4.320 0.000 0.000 0.202 170 K C 1.356 177.917 176.600 -0.065 0.000 1.048 170 K CA 0.594 56.869 56.287 -0.019 0.000 0.948 170 K CB 0.293 32.776 32.500 -0.027 0.000 0.742 170 K HN 0.375 nan 8.250 nan 0.000 0.458 171 N N 0.502 119.126 118.700 -0.127 0.000 2.173 171 N HA -0.070 4.671 4.740 0.000 0.000 0.184 171 N C 0.130 175.375 175.510 -0.442 0.000 1.025 171 N CA 1.204 54.061 53.050 -0.323 0.000 0.852 171 N CB 0.082 38.312 38.487 -0.429 0.000 0.998 171 N HN 0.334 nan 8.380 nan 0.000 0.427 172 H N -0.685 118.407 119.070 0.036 0.000 2.380 172 H HA 0.240 4.797 4.556 0.000 0.000 0.231 172 H C -1.762 173.589 175.328 0.038 0.000 1.415 172 H CA -1.387 54.682 56.048 0.035 0.000 1.433 172 H CB 1.609 31.395 29.762 0.041 0.000 1.544 172 H HN 0.097 nan 8.280 nan 0.000 0.503 173 P HA -0.189 nan 4.420 nan 0.000 0.215 173 P C 1.051 178.376 177.300 0.040 0.000 1.153 173 P CA 0.969 64.111 63.100 0.071 0.000 0.853 173 P CB 0.584 32.317 31.700 0.054 0.000 0.788 174 L N -1.272 119.973 121.223 0.037 0.000 2.700 174 L HA 0.200 4.541 4.340 0.000 0.000 0.234 174 L C 0.806 177.654 176.870 -0.038 0.000 1.156 174 L CA 0.382 55.212 54.840 -0.016 0.000 0.946 174 L CB -0.918 41.143 42.059 0.004 0.000 1.216 174 L HN 0.128 nan 8.230 nan 0.000 0.493 175 Q N 1.810 121.617 119.800 0.012 0.000 2.314 175 Q HA 0.257 4.597 4.340 0.000 0.000 0.257 175 Q C -2.186 173.811 176.000 -0.004 0.000 0.975 175 Q CA -1.660 54.147 55.803 0.008 0.000 0.933 175 Q CB 1.524 30.283 28.738 0.036 0.000 1.195 175 Q HN 0.050 nan 8.270 nan 0.000 0.426 176 P HA 0.031 nan 4.420 nan 0.000 0.271 176 P C -1.042 176.343 177.300 0.141 0.000 1.218 176 P CA 0.021 63.076 63.100 -0.076 0.000 0.780 176 P CB 0.570 32.233 31.700 -0.061 0.000 0.901 177 H N 0.113 119.237 119.070 0.089 0.000 2.790 177 H HA 0.029 4.585 4.556 0.000 0.000 0.358 177 H C 1.382 176.724 175.328 0.023 0.000 1.103 177 H CA -0.110 55.884 56.048 -0.091 0.000 1.426 177 H CB 0.526 30.085 29.762 -0.338 0.000 1.424 177 H HN 0.413 nan 8.280 nan 0.000 0.599 178 T N 1.118 115.742 114.554 0.116 0.000 2.624 178 T HA -0.242 4.108 4.350 0.000 0.000 0.268 178 T C 1.754 176.514 174.700 0.101 0.000 1.041 178 T CA 1.885 64.034 62.100 0.081 0.000 1.159 178 T CB -0.253 68.634 68.868 0.031 0.000 0.863 178 T HN 0.793 nan 8.240 nan 0.000 0.434 179 D N 1.538 121.998 120.400 0.101 0.000 2.269 179 D HA 0.070 4.710 4.640 0.000 0.000 0.208 179 D C 0.978 177.369 176.300 0.151 0.000 0.963 179 D CA 0.399 54.461 54.000 0.103 0.000 0.864 179 D CB -0.302 40.549 40.800 0.084 0.000 0.936 179 D HN 0.401 nan 8.370 nan 0.000 0.505 180 A N 1.142 124.098 122.820 0.228 0.000 2.531 180 A HA 0.366 4.686 4.320 0.000 0.000 0.236 180 A C 0.474 178.240 177.584 0.303 0.000 1.062 180 A CA -0.076 52.157 52.037 0.328 0.000 0.760 180 A CB 0.517 19.835 19.000 0.531 0.000 0.995 180 A HN 0.355 nan 8.150 nan 0.000 0.501 181 V N 0.615 120.638 119.914 0.182 0.000 2.628 181 V HA 0.597 4.717 4.120 0.000 0.000 0.306 181 V C -0.050 175.811 176.094 -0.389 0.000 1.045 181 V CA -0.898 61.397 62.300 -0.008 0.000 0.905 181 V CB 1.511 33.329 31.823 -0.008 0.000 0.997 181 V HN 0.960 nan 8.190 nan 0.000 0.436 182 E N 2.673 122.573 120.200 -0.501 0.000 2.344 182 E HA 0.409 4.760 4.350 0.000 0.000 0.270 182 E C -0.388 175.985 176.600 -0.378 0.000 1.021 182 E CA -0.362 55.582 56.400 -0.760 0.000 0.887 182 E CB 1.565 31.035 29.700 -0.383 0.000 0.997 182 E HN 0.725 nan 8.360 nan 0.000 0.429 183 V N 0.000 119.704 119.914 -0.350 0.000 2.409 183 V HA 0.000 4.120 4.120 0.000 0.000 0.244 183 V CA 0.000 62.219 62.300 -0.135 0.000 1.235 183 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 183 V HN 0.000 nan 8.190 nan 0.000 0.556