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 1s1i_1_B DATA FIRST_RESID 1 DATA SEQUENCE GRVIRNQRKG AGSIFTSHTR LRQGAAKLRT LDYAERHGYI RGIVKQIVHD DATA SEQUENCE SGRGAPLAKV VFRDPYKYRL REEIFIANEG VHTGQFIYAG KKASLNVGNV DATA SEQUENCE LPLGSVPEGT IVSNVEEKPG DRGALARASG NYVIIIGHNP DENKTRVRLP DATA SEQUENCE SGAKKVISSD ARGVIGVIAG GGRVDKPLLK AGRAFHKYRL KRNSWPKTRG DATA SEQUENCE VAMNPVDHPH GGGNHQHIGK ASTISRGAVS GQKAGLIAAR RTGL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 2 R N 0.227 120.718 120.500 -0.015 0.000 2.826 2 R HA 0.570 4.913 4.340 0.005 0.000 0.269 2 R C -0.714 175.584 176.300 -0.003 0.000 1.031 2 R CA -0.976 55.117 56.100 -0.013 0.000 0.900 2 R CB 1.076 31.362 30.300 -0.025 0.000 1.318 2 R HN 0.387 nan 8.270 nan 0.000 0.447 3 V N 1.985 121.900 119.914 0.002 0.000 2.655 3 V HA 0.093 4.216 4.120 0.005 0.000 0.300 3 V C -0.003 176.105 176.094 0.024 0.000 1.044 3 V CA 0.351 62.660 62.300 0.015 0.000 1.095 3 V CB 0.652 32.485 31.823 0.016 0.000 0.952 3 V HN 0.364 nan 8.190 nan 0.000 0.485 4 I N 5.807 126.407 120.570 0.050 0.000 2.395 4 I HA 0.276 4.449 4.170 0.005 0.000 0.282 4 I C 0.571 176.756 176.117 0.114 0.000 1.107 4 I CA -0.798 60.565 61.300 0.104 0.000 1.210 4 I CB 0.501 38.596 38.000 0.159 0.000 1.456 4 I HN 0.668 nan 8.210 nan 0.000 0.504 5 R N 3.421 123.973 120.500 0.087 0.000 4.389 5 R HA -0.211 4.132 4.340 0.005 0.000 0.131 5 R C 0.381 176.705 176.300 0.041 0.000 0.255 5 R CA 0.962 57.096 56.100 0.057 0.000 0.820 5 R CB -1.451 28.883 30.300 0.056 0.000 1.160 5 R HN 0.787 nan 8.270 nan 0.000 0.360 6 N N 1.083 119.796 118.700 0.020 0.000 2.216 6 N HA -0.162 4.581 4.740 0.005 0.000 0.282 6 N C 1.143 176.640 175.510 -0.022 0.000 0.914 6 N CA 0.465 53.515 53.050 -0.001 0.000 0.805 6 N CB -0.357 38.140 38.487 0.017 0.000 1.883 6 N HN 0.439 nan 8.380 nan 0.000 0.871 7 Q N 1.355 121.154 119.800 -0.002 0.000 2.172 7 Q HA 0.086 4.429 4.340 0.005 0.000 0.200 7 Q C 2.058 178.050 176.000 -0.014 0.000 0.964 7 Q CA 1.243 57.044 55.803 -0.004 0.000 0.855 7 Q CB -0.319 28.425 28.738 0.011 0.000 0.918 7 Q HN 0.246 nan 8.270 nan 0.000 0.444 8 R N 2.497 122.989 120.500 -0.012 0.000 2.105 8 R HA -0.138 4.205 4.340 0.005 0.000 0.239 8 R C 0.392 176.654 176.300 -0.063 0.000 1.135 8 R CA 1.496 57.595 56.100 -0.001 0.000 0.967 8 R CB -0.530 29.783 30.300 0.022 0.000 0.861 8 R HN 0.609 nan 8.270 nan 0.000 0.442 9 K N -0.417 119.843 120.400 -0.233 0.000 2.285 9 K HA 0.190 4.514 4.320 0.005 0.000 0.255 9 K C 0.703 177.182 176.600 -0.203 0.000 1.000 9 K CA 0.448 56.341 56.287 -0.656 0.000 0.887 9 K CB 0.211 32.489 32.500 -0.369 0.000 0.997 9 K HN 0.267 nan 8.250 nan 0.000 0.510 10 G N 0.420 109.199 108.800 -0.036 0.000 2.596 10 G HA2 -0.223 3.740 3.960 0.005 0.000 0.258 10 G HA3 -0.223 3.740 3.960 0.005 0.000 0.258 10 G C -0.089 174.948 174.900 0.228 0.000 1.207 10 G CA 0.062 45.224 45.100 0.104 0.000 0.954 10 G HN 1.253 nan 8.290 nan 0.000 0.551 11 A N 0.593 123.496 122.820 0.138 0.000 2.540 11 A HA 0.702 5.025 4.320 0.005 0.000 0.239 11 A C 1.313 178.982 177.584 0.141 0.000 1.061 11 A CA 2.027 54.124 52.037 0.101 0.000 0.758 11 A CB -0.346 18.687 19.000 0.055 0.000 0.991 11 A HN 2.809 nan 8.150 nan 0.000 0.502 12 G N 0.323 109.129 108.800 0.010 0.000 2.348 12 G HA2 0.333 4.297 3.960 0.005 0.000 0.606 12 G HA3 0.333 4.297 3.960 0.005 0.000 0.606 12 G C -0.560 174.218 174.900 -0.204 0.000 1.466 12 G CA -0.266 44.790 45.100 -0.072 0.000 0.950 12 G HN 1.176 nan 8.290 nan 0.000 0.657 13 S N 1.286 116.900 115.700 -0.144 0.000 2.468 13 S HA 0.567 5.041 4.470 0.005 0.000 0.190 13 S C 0.778 175.295 174.600 -0.138 0.000 1.445 13 S CA -0.550 57.560 58.200 -0.151 0.000 1.084 13 S CB 0.083 63.228 63.200 -0.092 0.000 1.175 13 S HN 0.504 nan 8.310 nan 0.000 0.484 14 I N 0.345 120.794 120.570 -0.202 0.000 3.194 14 I HA 0.244 4.417 4.170 0.005 0.000 0.281 14 I C 0.002 176.053 176.117 -0.109 0.000 0.940 14 I CA -0.251 60.996 61.300 -0.087 0.000 2.252 14 I CB -1.106 36.909 38.000 0.025 0.000 1.665 14 I HN 0.504 nan 8.210 nan 0.000 0.450 15 F N 3.090 123.047 119.950 0.012 0.000 2.662 15 F HA 0.547 5.077 4.527 0.005 0.000 0.343 15 F C 0.271 176.051 175.800 -0.034 0.000 1.302 15 F CA -0.075 57.930 58.000 0.008 0.000 1.142 15 F CB -0.688 38.333 39.000 0.035 0.000 1.524 15 F HN -0.008 nan 8.300 nan 0.000 0.668 16 T N 0.821 115.300 114.554 -0.125 0.000 2.864 16 T HA 0.557 4.911 4.350 0.005 0.000 0.289 16 T C 0.136 174.743 174.700 -0.155 0.000 1.082 16 T CA -0.188 61.823 62.100 -0.149 0.000 1.009 16 T CB 1.592 70.337 68.868 -0.205 0.000 1.234 16 T HN 0.497 nan 8.240 nan 0.000 0.526 17 S N 1.250 116.879 115.700 -0.118 0.000 2.661 17 S HA 0.256 4.730 4.470 0.005 0.000 0.245 17 S C -0.021 174.585 174.600 0.011 0.000 1.117 17 S CA -0.409 57.757 58.200 -0.056 0.000 1.091 17 S CB -0.664 62.528 63.200 -0.013 0.000 0.887 17 S HN 0.896 nan 8.310 nan 0.000 0.491 18 H N 0.182 119.218 119.070 -0.056 0.000 2.604 18 H HA -0.145 4.414 4.556 0.005 0.000 0.321 18 H C 1.338 176.648 175.328 -0.029 0.000 1.132 18 H CA 1.060 57.082 56.048 -0.043 0.000 1.129 18 H CB -1.877 27.854 29.762 -0.052 0.000 1.526 18 H HN 0.626 nan 8.280 nan 0.000 0.415 19 T N -0.111 114.462 114.554 0.031 0.000 2.788 19 T HA -0.179 4.175 4.350 0.005 0.000 0.268 19 T C 2.217 176.938 174.700 0.035 0.000 1.044 19 T CA 1.870 63.985 62.100 0.025 0.000 1.139 19 T CB 0.101 68.971 68.868 0.002 0.000 0.867 19 T HN 0.775 nan 8.240 nan 0.000 0.454 20 R N 0.357 120.879 120.500 0.037 0.000 2.083 20 R HA -0.004 4.339 4.340 0.005 0.000 0.237 20 R C 0.585 176.912 176.300 0.045 0.000 1.137 20 R CA 0.854 56.976 56.100 0.036 0.000 0.951 20 R CB -0.651 29.670 30.300 0.035 0.000 0.851 20 R HN 0.296 nan 8.270 nan 0.000 0.434 21 L N 3.456 124.719 121.223 0.066 0.000 2.334 21 L HA 0.302 4.646 4.340 0.005 0.000 0.286 21 L C -0.024 176.872 176.870 0.044 0.000 1.108 21 L CA 0.122 54.990 54.840 0.047 0.000 0.875 21 L CB 0.105 42.183 42.059 0.031 0.000 1.246 21 L HN 0.464 nan 8.230 nan 0.000 0.439 22 R N 2.752 123.273 120.500 0.035 0.000 2.762 22 R HA 0.644 4.988 4.340 0.005 0.000 0.271 22 R C -1.058 175.260 176.300 0.029 0.000 1.038 22 R CA -0.831 55.286 56.100 0.030 0.000 0.906 22 R CB 1.203 31.516 30.300 0.023 0.000 1.259 22 R HN 0.238 nan 8.270 nan 0.000 0.457 23 Q N -0.387 119.426 119.800 0.022 0.000 3.106 23 Q HA 0.695 5.038 4.340 0.005 0.000 0.247 23 Q C -0.068 175.941 176.000 0.015 0.000 1.033 23 Q CA -0.129 55.688 55.803 0.023 0.000 0.888 23 Q CB 0.597 29.348 28.738 0.022 0.000 1.586 23 Q HN 0.881 nan 8.270 nan 0.000 0.482 24 G N -0.377 108.433 108.800 0.017 0.000 2.527 24 G HA2 0.450 4.413 3.960 0.005 0.000 0.248 24 G HA3 0.450 4.413 3.960 0.005 0.000 0.248 24 G C -0.676 174.225 174.900 0.001 0.000 1.231 24 G CA 0.046 45.156 45.100 0.017 0.000 0.838 24 G HN 0.561 nan 8.290 nan 0.000 0.570 25 A N 0.806 123.628 122.820 0.003 0.000 2.450 25 A HA 0.618 4.941 4.320 0.005 0.000 0.255 25 A C 0.916 178.489 177.584 -0.018 0.000 1.096 25 A CA 0.322 52.352 52.037 -0.011 0.000 0.778 25 A CB 0.155 19.154 19.000 -0.002 0.000 1.031 25 A HN 1.722 nan 8.150 nan 0.000 0.494 26 A N 2.256 125.041 122.820 -0.057 0.000 2.371 26 A HA 0.627 4.950 4.320 0.005 0.000 0.257 26 A C 0.262 177.814 177.584 -0.054 0.000 1.089 26 A CA -0.046 51.935 52.037 -0.095 0.000 0.794 26 A CB 0.326 19.197 19.000 -0.215 0.000 1.029 26 A HN 0.973 nan 8.150 nan 0.000 0.488 27 K N 0.959 121.358 120.400 -0.002 0.000 2.568 27 K HA 0.504 4.828 4.320 0.005 0.000 0.273 27 K C -1.506 175.190 176.600 0.160 0.000 0.951 27 K CA -0.617 55.702 56.287 0.053 0.000 0.854 27 K CB 1.033 33.571 32.500 0.064 0.000 1.424 27 K HN 0.641 nan 8.250 nan 0.000 0.427 28 L N 3.315 124.636 121.223 0.163 0.000 2.439 28 L HA 0.453 4.797 4.340 0.005 0.000 0.269 28 L C -0.046 176.912 176.870 0.146 0.000 1.179 28 L CA 0.126 55.103 54.840 0.228 0.000 0.828 28 L CB 0.517 42.662 42.059 0.143 0.000 1.106 28 L HN 0.682 nan 8.230 nan 0.000 0.467 29 R N 2.482 123.041 120.500 0.098 0.000 2.442 29 R HA 0.125 4.468 4.340 0.005 0.000 0.291 29 R C -0.251 176.093 176.300 0.074 0.000 1.069 29 R CA -0.325 55.822 56.100 0.079 0.000 1.022 29 R CB -0.118 30.182 30.300 -0.001 0.000 0.976 29 R HN 0.715 nan 8.270 nan 0.000 0.443 30 T N 3.193 117.809 114.554 0.103 0.000 2.902 30 T HA 0.086 4.440 4.350 0.005 0.000 0.301 30 T C 1.546 176.298 174.700 0.087 0.000 1.012 30 T CA -0.544 61.606 62.100 0.083 0.000 1.151 30 T CB 0.237 69.160 68.868 0.091 0.000 0.946 30 T HN 0.528 nan 8.240 nan 0.000 0.542 31 L N 4.253 125.503 121.223 0.044 0.000 2.083 31 L HA 0.163 4.507 4.340 0.005 0.000 0.209 31 L C 1.273 178.186 176.870 0.072 0.000 1.083 31 L CA 1.383 56.248 54.840 0.041 0.000 0.752 31 L CB -0.576 41.480 42.059 -0.006 0.000 0.899 31 L HN 0.773 nan 8.230 nan 0.000 0.433 32 D N -4.913 115.523 120.400 0.059 0.000 8.434 32 D HA -0.167 4.476 4.640 0.005 0.000 0.325 32 D C -0.538 175.802 176.300 0.067 0.000 2.573 32 D CA -0.248 53.807 54.000 0.092 0.000 2.108 32 D CB -0.805 40.066 40.800 0.120 0.000 1.275 32 D HN -0.109 nan 8.370 nan 0.000 0.938 33 Y N 0.677 120.991 120.300 0.025 0.000 2.457 33 Y HA 0.528 5.081 4.550 0.005 0.000 0.263 33 Y C 0.838 176.740 175.900 0.003 0.000 1.164 33 Y CA 0.981 59.088 58.100 0.012 0.000 1.274 33 Y CB 0.127 38.595 38.460 0.013 0.000 1.097 33 Y HN 0.490 nan 8.280 nan 0.000 0.523 34 A N 0.690 123.586 122.820 0.125 0.000 2.280 34 A HA 0.268 4.591 4.320 0.005 0.000 0.268 34 A C 0.037 177.597 177.584 -0.040 0.000 1.111 34 A CA -0.524 51.557 52.037 0.072 0.000 0.814 34 A CB 0.010 19.058 19.000 0.079 0.000 1.093 34 A HN 0.496 nan 8.150 nan 0.000 0.498 35 E N -0.168 119.965 120.200 -0.112 0.000 2.383 35 E HA 0.348 4.701 4.350 0.005 0.000 0.264 35 E C -1.069 175.349 176.600 -0.304 0.000 1.050 35 E CA -0.430 55.832 56.400 -0.230 0.000 0.896 35 E CB 0.365 29.878 29.700 -0.312 0.000 0.982 35 E HN 0.387 nan 8.360 nan 0.000 0.424 36 R N 2.446 122.808 120.500 -0.230 0.000 2.296 36 R HA 0.181 4.524 4.340 0.005 0.000 0.327 36 R C 0.530 176.714 176.300 -0.193 0.000 1.137 36 R CA -0.318 55.685 56.100 -0.163 0.000 1.020 36 R CB -0.116 30.121 30.300 -0.105 0.000 1.110 36 R HN 0.571 nan 8.270 nan 0.000 0.499 37 H N 1.443 120.512 119.070 -0.002 0.000 2.423 37 H HA 0.003 4.562 4.556 0.005 0.000 0.297 37 H C 1.180 176.337 175.328 -0.285 0.000 1.075 37 H CA 1.519 57.550 56.048 -0.028 0.000 1.342 37 H CB 0.434 30.358 29.762 0.269 0.000 1.395 37 H HN 0.838 nan 8.280 nan 0.000 0.530 38 G N -0.115 108.611 108.800 -0.122 0.000 2.176 38 G HA2 -0.254 3.709 3.960 0.005 0.000 0.232 38 G HA3 -0.254 3.709 3.960 0.005 0.000 0.232 38 G C -0.437 174.283 174.900 -0.299 0.000 0.986 38 G CA -0.175 44.792 45.100 -0.221 0.000 0.643 38 G HN 0.369 nan 8.290 nan 0.000 0.522 39 Y N 0.346 120.686 120.300 0.068 0.000 2.724 39 Y HA 0.646 5.199 4.550 0.006 0.000 0.332 39 Y C 0.406 176.307 175.900 0.002 0.000 1.276 39 Y CA -0.873 57.220 58.100 -0.011 0.000 1.597 39 Y CB 0.082 38.516 38.460 -0.042 0.000 1.584 39 Y HN 0.122 nan 8.280 nan 0.000 0.478 40 I N 3.422 124.036 120.570 0.074 0.000 2.466 40 I HA 0.493 4.666 4.170 0.005 0.000 0.289 40 I C -0.246 175.869 176.117 -0.004 0.000 1.026 40 I CA -1.055 60.267 61.300 0.037 0.000 1.078 40 I CB 1.390 39.392 38.000 0.004 0.000 1.249 40 I HN 0.311 nan 8.210 nan 0.000 0.429 41 R N 4.116 124.582 120.500 -0.058 0.000 2.987 41 R HA 1.018 5.362 4.340 0.005 0.000 0.248 41 R C -0.708 175.504 176.300 -0.147 0.000 1.264 41 R CA -1.100 54.973 56.100 -0.044 0.000 1.026 41 R CB 1.859 32.131 30.300 -0.046 0.000 1.286 41 R HN 0.712 nan 8.270 nan 0.000 0.483 42 G N 0.222 108.971 108.800 -0.085 0.000 2.489 42 G HA2 0.432 4.395 3.960 0.005 0.000 0.291 42 G HA3 0.432 4.395 3.960 0.005 0.000 0.291 42 G C -1.610 173.280 174.900 -0.016 0.000 1.487 42 G CA -0.532 44.495 45.100 -0.122 0.000 0.795 42 G HN 0.701 nan 8.290 nan 0.000 0.513 43 I N -1.931 118.641 120.570 0.003 0.000 2.693 43 I HA 0.820 4.993 4.170 0.005 0.000 0.303 43 I C -0.443 175.688 176.117 0.023 0.000 1.025 43 I CA -1.545 59.760 61.300 0.008 0.000 1.086 43 I CB 2.276 40.271 38.000 -0.008 0.000 1.268 43 I HN 0.282 nan 8.210 nan 0.000 0.440 44 V N 4.279 124.199 119.914 0.010 0.000 2.270 44 V HA 0.315 4.438 4.120 0.005 0.000 0.263 44 V C 0.302 176.417 176.094 0.036 0.000 1.066 44 V CA -0.563 61.752 62.300 0.025 0.000 0.857 44 V CB 0.063 31.896 31.823 0.017 0.000 1.099 44 V HN 0.747 nan 8.190 nan 0.000 0.476 45 K N 6.305 126.737 120.400 0.052 0.000 2.316 45 K HA 0.385 4.708 4.320 0.005 0.000 0.289 45 K C 0.334 176.963 176.600 0.050 0.000 1.070 45 K CA -0.067 56.251 56.287 0.052 0.000 0.928 45 K CB 0.293 32.831 32.500 0.063 0.000 1.039 45 K HN 0.878 nan 8.250 nan 0.000 0.480 46 Q N 1.989 121.816 119.800 0.045 0.000 3.229 46 Q HA -0.208 4.135 4.340 0.005 0.000 0.025 46 Q C -0.815 175.207 176.000 0.037 0.000 1.712 46 Q CA 0.684 56.513 55.803 0.042 0.000 0.235 46 Q CB -0.697 28.067 28.738 0.043 0.000 0.860 46 Q HN 0.554 nan 8.270 nan 0.000 0.322 47 I N -1.088 119.499 120.570 0.029 0.000 2.647 47 I HA 0.865 5.038 4.170 0.005 0.000 0.295 47 I C -0.196 175.938 176.117 0.028 0.000 1.078 47 I CA -0.822 60.490 61.300 0.020 0.000 1.048 47 I CB 1.358 39.355 38.000 -0.005 0.000 1.239 47 I HN 0.974 nan 8.210 nan 0.000 0.421 48 V N 1.592 121.525 119.914 0.032 0.000 3.159 48 V HA 0.550 4.673 4.120 0.005 0.000 0.308 48 V C 0.108 176.237 176.094 0.060 0.000 1.190 48 V CA -0.758 61.576 62.300 0.056 0.000 1.037 48 V CB 1.683 33.544 31.823 0.064 0.000 1.060 48 V HN 1.149 nan 8.190 nan 0.000 0.437 49 H N 1.206 120.273 119.070 -0.006 0.000 2.983 49 H HA 0.109 4.668 4.556 0.005 0.000 0.361 49 H C -0.395 174.923 175.328 -0.016 0.000 1.145 49 H CA 1.615 57.656 56.048 -0.012 0.000 1.404 49 H CB 1.298 31.054 29.762 -0.010 0.000 1.356 49 H HN 0.900 nan 8.280 nan 0.000 0.612 50 D N 1.093 121.163 120.400 -0.551 0.000 2.500 50 D HA 0.010 4.653 4.640 0.005 0.000 0.217 50 D C -0.118 176.137 176.300 -0.074 0.000 1.159 50 D CA 0.020 53.908 54.000 -0.185 0.000 0.828 50 D CB 0.243 40.933 40.800 -0.183 0.000 1.039 50 D HN 0.490 nan 8.370 nan 0.000 0.512 51 S N 0.456 116.166 115.700 0.016 0.000 3.405 51 S HA -0.104 4.370 4.470 0.005 0.000 0.373 51 S C 0.951 175.563 174.600 0.019 0.000 0.939 51 S CA 0.711 59.016 58.200 0.175 0.000 1.295 51 S CB -0.964 62.335 63.200 0.165 0.000 0.919 51 S HN 0.673 nan 8.310 nan 0.000 0.535 52 G N 0.935 109.706 108.800 -0.049 0.000 4.371 52 G HA2 0.165 4.128 3.960 0.005 0.000 0.160 52 G HA3 0.165 4.128 3.960 0.005 0.000 0.160 52 G C 0.173 175.023 174.900 -0.084 0.000 1.271 52 G CA 0.261 45.329 45.100 -0.054 0.000 0.982 52 G HN 0.656 nan 8.290 nan 0.000 0.318 53 R N 0.935 121.362 120.500 -0.122 0.000 1.485 53 R HA 0.665 5.008 4.340 0.005 0.000 0.072 53 R C 1.393 177.600 176.300 -0.155 0.000 0.482 53 R CA 0.910 56.930 56.100 -0.133 0.000 2.045 53 R CB -0.853 29.358 30.300 -0.148 0.000 0.531 53 R HN 0.825 nan 8.270 nan 0.000 0.758 54 G N -2.617 106.080 108.800 -0.173 0.000 4.517 54 G HA2 0.513 4.477 3.960 0.005 0.000 0.258 54 G HA3 0.513 4.477 3.960 0.005 0.000 0.258 54 G C -0.868 173.915 174.900 -0.196 0.000 1.038 54 G CA 0.256 45.253 45.100 -0.173 0.000 0.810 54 G HN 0.702 nan 8.290 nan 0.000 0.383 55 A N 0.519 123.212 122.820 -0.212 0.000 2.414 55 A HA 0.905 5.228 4.320 0.005 0.000 0.306 55 A C -3.090 174.381 177.584 -0.190 0.000 1.054 55 A CA -1.493 50.445 52.037 -0.164 0.000 0.724 55 A CB 2.164 21.101 19.000 -0.105 0.000 1.267 55 A HN -0.018 nan 8.150 nan 0.000 0.418 56 P HA 0.405 nan 4.420 nan 0.000 0.272 56 P C -0.876 176.376 177.300 -0.080 0.000 1.230 56 P CA 0.086 63.121 63.100 -0.108 0.000 0.788 56 P CB 0.483 32.160 31.700 -0.039 0.000 0.949 57 L N 0.822 122.011 121.223 -0.055 0.000 2.362 57 L HA 0.678 5.021 4.340 0.005 0.000 0.271 57 L C 0.321 177.197 176.870 0.010 0.000 1.002 57 L CA -1.200 53.620 54.840 -0.033 0.000 0.818 57 L CB 1.959 43.988 42.059 -0.050 0.000 1.298 57 L HN 0.334 nan 8.230 nan 0.000 0.420 58 A N 2.292 125.138 122.820 0.043 0.000 2.322 58 A HA 0.594 4.917 4.320 0.005 0.000 0.269 58 A C -0.479 177.151 177.584 0.077 0.000 1.094 58 A CA -0.393 51.676 52.037 0.054 0.000 0.807 58 A CB 0.575 19.609 19.000 0.057 0.000 1.047 58 A HN 0.625 nan 8.150 nan 0.000 0.487 59 K N 0.058 120.497 120.400 0.064 0.000 2.098 59 K HA 0.631 4.954 4.320 0.005 0.000 0.261 59 K C -0.257 176.383 176.600 0.067 0.000 0.987 59 K CA -0.213 56.116 56.287 0.070 0.000 0.916 59 K CB 1.514 34.051 32.500 0.063 0.000 1.039 59 K HN 0.407 nan 8.250 nan 0.000 0.455 60 V N 0.883 120.837 119.914 0.066 0.000 3.182 60 V HA 0.439 4.562 4.120 0.005 0.000 0.311 60 V C 0.219 176.367 176.094 0.089 0.000 1.221 60 V CA -0.778 61.549 62.300 0.044 0.000 1.060 60 V CB 1.834 33.650 31.823 -0.013 0.000 1.164 60 V HN 0.531 nan 8.190 nan 0.000 0.466 61 V N -0.981 119.012 119.914 0.131 0.000 3.938 61 V HA 0.594 4.717 4.120 0.005 0.000 0.193 61 V C -0.282 176.116 176.094 0.507 0.000 1.148 61 V CA 1.073 63.580 62.300 0.344 0.000 1.354 61 V CB 1.453 33.551 31.823 0.459 0.000 1.627 61 V HN 1.090 nan 8.190 nan 0.000 0.512 62 F N -1.260 118.694 119.950 0.006 0.000 3.881 62 F HA 0.467 4.997 4.527 0.005 0.000 0.307 62 F C -0.035 175.812 175.800 0.078 0.000 0.907 62 F CA -0.122 57.907 58.000 0.048 0.000 0.785 62 F CB 0.450 39.716 39.000 0.443 0.000 1.926 62 F HN 0.198 nan 8.300 nan 0.000 0.422 63 R N -0.192 120.375 120.500 0.112 0.000 5.102 63 R HA 0.257 4.600 4.340 0.005 0.000 0.103 63 R C -0.751 175.873 176.300 0.539 0.000 0.765 63 R CA 0.313 56.410 56.100 -0.004 0.000 0.959 63 R CB -0.224 30.151 30.300 0.124 0.000 1.436 63 R HN 0.681 nan 8.270 nan 0.000 0.396 64 D N 1.814 122.578 120.400 0.608 0.000 2.447 64 D HA 0.272 4.916 4.640 0.005 0.000 0.265 64 D C -2.391 174.143 176.300 0.390 0.000 1.250 64 D CA -1.462 52.768 54.000 0.384 0.000 1.046 64 D CB 0.292 41.168 40.800 0.127 0.000 1.095 64 D HN 0.039 nan 8.370 nan 0.000 0.555 65 P HA 0.151 nan 4.420 nan 0.000 0.271 65 P C -0.851 176.228 177.300 -0.368 0.000 1.216 65 P CA 0.552 63.581 63.100 -0.118 0.000 0.771 65 P CB 0.389 32.046 31.700 -0.072 0.000 0.864 66 Y N 0.081 120.313 120.300 -0.112 0.000 3.276 66 Y HA 0.336 4.889 4.550 0.005 0.000 0.261 66 Y C 0.633 176.265 175.900 -0.446 0.000 2.199 66 Y CA -0.734 57.285 58.100 -0.136 0.000 0.968 66 Y CB 0.279 38.773 38.460 0.056 0.000 1.755 66 Y HN -0.032 nan 8.280 nan 0.000 0.487 67 K N 1.183 121.531 120.400 -0.088 0.000 2.380 67 K HA 0.139 4.463 4.320 0.005 0.000 0.267 67 K C -1.176 175.223 176.600 -0.335 0.000 0.990 67 K CA 0.348 56.431 56.287 -0.339 0.000 0.946 67 K CB 0.002 32.445 32.500 -0.095 0.000 0.937 67 K HN 0.440 nan 8.250 nan 0.000 0.491 68 Y N 0.081 120.392 120.300 0.019 0.000 2.862 68 Y HA 0.323 4.876 4.550 0.005 0.000 0.347 68 Y C 2.123 178.019 175.900 -0.006 0.000 1.234 68 Y CA -0.839 57.239 58.100 -0.037 0.000 1.204 68 Y CB -0.154 38.279 38.460 -0.046 0.000 1.464 68 Y HN 0.471 nan 8.280 nan 0.000 0.710 69 R N -0.097 120.536 120.500 0.221 0.000 2.096 69 R HA -0.141 4.202 4.340 0.005 0.000 0.240 69 R C 0.259 176.630 176.300 0.118 0.000 1.139 69 R CA 1.059 57.229 56.100 0.117 0.000 0.952 69 R CB -0.622 29.718 30.300 0.068 0.000 0.854 69 R HN 0.489 nan 8.270 nan 0.000 0.436 70 L N 2.422 123.736 121.223 0.151 0.000 2.418 70 L HA 0.106 4.449 4.340 0.005 0.000 0.274 70 L C -0.702 176.253 176.870 0.142 0.000 1.135 70 L CA 0.620 55.538 54.840 0.130 0.000 0.870 70 L CB 0.698 42.836 42.059 0.132 0.000 1.154 70 L HN 0.063 nan 8.230 nan 0.000 0.462 71 R N 5.177 125.734 120.500 0.094 0.000 2.288 71 R HA 0.304 4.647 4.340 0.005 0.000 0.326 71 R C -0.420 175.918 176.300 0.063 0.000 0.959 71 R CA -0.189 55.956 56.100 0.075 0.000 0.834 71 R CB 0.743 31.087 30.300 0.073 0.000 1.157 71 R HN 0.745 nan 8.270 nan 0.000 0.470 72 E N 1.043 121.272 120.200 0.048 0.000 4.017 72 E HA 0.051 4.405 4.350 0.005 0.000 0.205 72 E C -0.715 175.912 176.600 0.044 0.000 1.054 72 E CA -0.456 55.973 56.400 0.049 0.000 1.398 72 E CB 0.629 30.361 29.700 0.054 0.000 1.164 72 E HN 0.259 nan 8.360 nan 0.000 0.445 73 E N 1.712 121.943 120.200 0.050 0.000 2.026 73 E HA 0.213 4.566 4.350 0.005 0.000 0.253 73 E C -0.964 175.694 176.600 0.096 0.000 1.056 73 E CA -0.595 55.848 56.400 0.071 0.000 0.927 73 E CB -0.180 29.566 29.700 0.076 0.000 1.172 73 E HN 0.323 nan 8.360 nan 0.000 0.445 74 I N 3.925 124.548 120.570 0.089 0.000 2.529 74 I HA 0.269 4.443 4.170 0.005 0.000 0.284 74 I C -0.188 176.015 176.117 0.143 0.000 1.082 74 I CA -0.019 61.334 61.300 0.088 0.000 1.406 74 I CB 0.297 38.320 38.000 0.039 0.000 1.405 74 I HN 0.393 nan 8.210 nan 0.000 0.548 75 F N 6.205 126.146 119.950 -0.015 0.000 2.603 75 F HA 0.567 5.098 4.527 0.006 0.000 0.317 75 F C -0.413 175.369 175.800 -0.030 0.000 1.066 75 F CA -1.194 56.793 58.000 -0.022 0.000 0.941 75 F CB 1.305 40.288 39.000 -0.028 0.000 1.291 75 F HN 0.303 nan 8.300 nan 0.000 0.472 76 I N 4.374 124.259 120.570 -1.142 0.000 2.436 76 I HA 0.427 4.601 4.170 0.005 0.000 0.289 76 I C -0.424 175.589 176.117 -0.174 0.000 1.083 76 I CA -0.064 60.895 61.300 -0.567 0.000 1.372 76 I CB 0.052 37.708 38.000 -0.573 0.000 1.408 76 I HN 0.703 nan 8.210 nan 0.000 0.516 77 A N 5.795 128.608 122.820 -0.011 0.000 2.320 77 A HA 0.310 4.633 4.320 0.005 0.000 0.287 77 A C 0.586 178.177 177.584 0.012 0.000 1.181 77 A CA -0.458 51.619 52.037 0.067 0.000 0.831 77 A CB 0.250 19.264 19.000 0.023 0.000 1.102 77 A HN 0.927 nan 8.150 nan 0.000 0.513 78 N N 0.803 119.525 118.700 0.038 0.000 2.135 78 N HA -0.121 4.622 4.740 0.005 0.000 0.186 78 N C 1.063 176.573 175.510 0.001 0.000 1.027 78 N CA 1.674 54.737 53.050 0.021 0.000 0.849 78 N CB 0.137 38.647 38.487 0.038 0.000 1.002 78 N HN 0.920 nan 8.380 nan 0.000 0.425 79 E N -2.053 118.136 120.200 -0.018 0.000 2.967 79 E HA 0.087 4.441 4.350 0.005 0.000 0.287 79 E C -0.012 176.555 176.600 -0.055 0.000 1.132 79 E CA -0.323 56.064 56.400 -0.022 0.000 2.067 79 E CB 0.271 29.969 29.700 -0.003 0.000 2.121 79 E HN 0.044 nan 8.360 nan 0.000 1.046 80 G N 2.273 111.039 108.800 -0.056 0.000 2.744 80 G HA2 0.560 4.523 3.960 0.005 0.000 0.309 80 G HA3 0.560 4.523 3.960 0.005 0.000 0.309 80 G C -0.569 174.258 174.900 -0.122 0.000 1.328 80 G CA -0.200 44.832 45.100 -0.112 0.000 1.034 80 G HN 0.434 nan 8.290 nan 0.000 0.518 81 V N 0.132 119.901 119.914 -0.241 0.000 2.876 81 V HA 0.821 4.945 4.120 0.005 0.000 0.312 81 V C -0.707 175.202 176.094 -0.307 0.000 1.085 81 V CA -1.161 61.052 62.300 -0.144 0.000 0.945 81 V CB 1.526 33.310 31.823 -0.065 0.000 1.017 81 V HN 0.660 nan 8.190 nan 0.000 0.428 82 H N 0.956 120.023 119.070 -0.005 0.000 3.196 82 H HA 0.577 5.137 4.556 0.006 0.000 0.303 82 H C 1.179 176.499 175.328 -0.012 0.000 1.605 82 H CA 0.222 56.266 56.048 -0.007 0.000 1.351 82 H CB 1.629 31.383 29.762 -0.013 0.000 1.860 82 H HN 0.673 nan 8.280 nan 0.000 0.697 83 T N -0.694 113.961 114.554 0.168 0.000 2.821 83 T HA 0.011 4.364 4.350 0.005 0.000 0.267 83 T C 1.208 175.925 174.700 0.030 0.000 1.046 83 T CA 1.505 63.650 62.100 0.076 0.000 1.139 83 T CB -0.358 68.549 68.868 0.066 0.000 0.871 83 T HN 0.689 nan 8.240 nan 0.000 0.454 84 G N 2.097 110.901 108.800 0.008 0.000 4.943 84 G HA2 0.510 4.473 3.960 0.005 0.000 0.315 84 G HA3 0.510 4.473 3.960 0.005 0.000 0.315 84 G C -0.527 174.296 174.900 -0.129 0.000 1.437 84 G CA -0.689 44.371 45.100 -0.068 0.000 1.027 84 G HN 0.510 nan 8.290 nan 0.000 0.567 85 Q N -0.201 119.548 119.800 -0.085 0.000 2.387 85 Q HA 0.736 5.079 4.340 0.005 0.000 0.273 85 Q C -1.189 174.751 176.000 -0.101 0.000 1.089 85 Q CA -1.026 54.700 55.803 -0.128 0.000 0.824 85 Q CB 1.766 30.500 28.738 -0.006 0.000 1.367 85 Q HN 0.026 nan 8.270 nan 0.000 0.443 86 F N 1.415 121.394 119.950 0.047 0.000 2.506 86 F HA 0.367 4.897 4.527 0.005 0.000 0.351 86 F C 0.276 176.097 175.800 0.035 0.000 1.136 86 F CA -0.364 57.679 58.000 0.072 0.000 1.298 86 F CB 0.590 39.701 39.000 0.185 0.000 1.145 86 F HN 0.526 nan 8.300 nan 0.000 0.593 87 I N 3.650 124.358 120.570 0.232 0.000 2.569 87 I HA 0.432 4.606 4.170 0.005 0.000 0.290 87 I C -1.707 174.439 176.117 0.048 0.000 1.088 87 I CA -0.814 60.478 61.300 -0.013 0.000 1.047 87 I CB 1.373 39.305 38.000 -0.113 0.000 1.237 87 I HN 0.549 nan 8.210 nan 0.000 0.421 88 Y N 5.322 125.565 120.300 -0.095 0.000 2.477 88 Y HA 0.900 5.454 4.550 0.006 0.000 0.347 88 Y C -0.692 175.120 175.900 -0.147 0.000 0.981 88 Y CA -1.358 56.668 58.100 -0.123 0.000 1.033 88 Y CB 1.095 39.490 38.460 -0.108 0.000 1.245 88 Y HN 0.554 nan 8.280 nan 0.000 0.455 89 A N 1.817 124.629 122.820 -0.014 0.000 2.330 89 A HA 0.999 5.323 4.320 0.005 0.000 0.327 89 A C 0.150 177.713 177.584 -0.034 0.000 1.155 89 A CA -0.186 51.807 52.037 -0.074 0.000 0.803 89 A CB 0.740 19.673 19.000 -0.112 0.000 1.208 89 A HN 1.982 nan 8.150 nan 0.000 0.477 90 G N 0.761 109.533 108.800 -0.047 0.000 2.361 90 G HA2 0.278 4.242 3.960 0.005 0.000 0.305 90 G HA3 0.278 4.242 3.960 0.005 0.000 0.305 90 G C 0.142 175.000 174.900 -0.069 0.000 1.367 90 G CA 0.096 45.158 45.100 -0.062 0.000 0.951 90 G HN 0.850 nan 8.290 nan 0.000 0.615 91 K N -0.092 120.256 120.400 -0.086 0.000 2.026 91 K HA 0.038 4.361 4.320 0.005 0.000 0.208 91 K C 1.149 177.701 176.600 -0.080 0.000 1.048 91 K CA 1.424 57.666 56.287 -0.074 0.000 0.929 91 K CB -0.025 32.429 32.500 -0.077 0.000 0.713 91 K HN 0.208 nan 8.250 nan 0.000 0.439 92 K N 1.354 121.670 120.400 -0.140 0.000 2.142 92 K HA 0.273 4.596 4.320 0.005 0.000 0.250 92 K C -1.121 175.427 176.600 -0.088 0.000 1.148 92 K CA -0.030 56.169 56.287 -0.146 0.000 1.040 92 K CB 0.540 32.868 32.500 -0.288 0.000 1.569 92 K HN 0.255 nan 8.250 nan 0.000 0.361 93 A N 1.224 124.051 122.820 0.012 0.000 2.355 93 A HA 0.507 4.830 4.320 0.005 0.000 0.317 93 A C -0.022 177.628 177.584 0.111 0.000 1.094 93 A CA -0.561 51.566 52.037 0.151 0.000 0.764 93 A CB 1.016 20.027 19.000 0.017 0.000 1.230 93 A HN 0.391 nan 8.150 nan 0.000 0.448 94 S N 1.363 117.233 115.700 0.283 0.000 2.568 94 S HA 0.256 4.730 4.470 0.005 0.000 0.282 94 S C 0.158 174.722 174.600 -0.060 0.000 1.338 94 S CA -0.259 58.014 58.200 0.121 0.000 1.045 94 S CB 0.160 63.493 63.200 0.221 0.000 0.873 94 S HN 0.506 nan 8.310 nan 0.000 0.516 95 L N 5.336 126.541 121.223 -0.030 0.000 2.334 95 L HA 0.354 4.698 4.340 0.005 0.000 0.286 95 L C 0.074 176.907 176.870 -0.061 0.000 1.108 95 L CA 0.011 54.819 54.840 -0.053 0.000 0.875 95 L CB -1.404 40.637 42.059 -0.031 0.000 1.246 95 L HN 0.709 nan 8.230 nan 0.000 0.439 96 N N 1.831 120.470 118.700 -0.103 0.000 2.591 96 N HA 0.173 4.917 4.740 0.005 0.000 0.263 96 N C -0.771 174.682 175.510 -0.094 0.000 1.308 96 N CA -0.724 52.275 53.050 -0.085 0.000 0.837 96 N CB 1.845 40.283 38.487 -0.081 0.000 1.548 96 N HN -0.003 nan 8.380 nan 0.000 0.493 97 V N 0.418 120.298 119.914 -0.058 0.000 2.788 97 V HA 0.408 4.531 4.120 0.005 0.000 0.307 97 V C 1.390 177.445 176.094 -0.065 0.000 1.069 97 V CA 1.772 64.044 62.300 -0.046 0.000 1.173 97 V CB -0.468 31.341 31.823 -0.022 0.000 0.925 97 V HN 1.466 nan 8.190 nan 0.000 0.492 98 G N 4.200 112.965 108.800 -0.058 0.000 2.149 98 G HA2 -0.242 3.721 3.960 0.005 0.000 0.235 98 G HA3 -0.242 3.721 3.960 0.005 0.000 0.235 98 G C -0.171 174.621 174.900 -0.180 0.000 1.018 98 G CA 0.451 45.502 45.100 -0.080 0.000 0.728 98 G HN 1.455 nan 8.290 nan 0.000 0.508 99 N N -0.735 117.854 118.700 -0.184 0.000 2.867 99 N HA 0.815 5.558 4.740 0.005 0.000 0.326 99 N C -0.042 175.346 175.510 -0.202 0.000 1.355 99 N CA -0.284 52.603 53.050 -0.272 0.000 0.830 99 N CB 1.263 39.577 38.487 -0.289 0.000 1.152 99 N HN 1.344 nan 8.380 nan 0.000 0.569 100 V N -4.425 115.386 119.914 -0.172 0.000 3.036 100 V HA 0.738 4.861 4.120 0.005 0.000 0.288 100 V C -1.589 174.461 176.094 -0.073 0.000 1.407 100 V CA -1.039 61.206 62.300 -0.093 0.000 0.983 100 V CB 1.318 33.082 31.823 -0.099 0.000 1.128 100 V HN 1.039 nan 8.190 nan 0.000 0.439 101 L N 2.248 123.450 121.223 -0.035 0.000 3.546 101 L HA 0.563 4.907 4.340 0.005 0.000 0.258 101 L C -3.274 173.591 176.870 -0.008 0.000 0.984 101 L CA -0.395 54.427 54.840 -0.030 0.000 1.078 101 L CB 1.853 43.888 42.059 -0.039 0.000 1.801 101 L HN 0.665 nan 8.230 nan 0.000 0.497 102 P HA 0.016 nan 4.420 nan 0.000 0.270 102 P C 0.994 178.317 177.300 0.039 0.000 1.221 102 P CA -0.245 62.864 63.100 0.015 0.000 0.788 102 P CB 0.624 32.327 31.700 0.005 0.000 0.904 103 L N 1.730 122.995 121.223 0.070 0.000 1.970 103 L HA -0.059 4.284 4.340 0.005 0.000 0.212 103 L C 1.119 178.101 176.870 0.186 0.000 1.071 103 L CA 2.143 57.045 54.840 0.104 0.000 0.751 103 L CB -1.754 40.392 42.059 0.146 0.000 0.889 103 L HN 0.482 nan 8.230 nan 0.000 0.432 104 G N -0.550 108.406 108.800 0.261 0.000 2.305 104 G HA2 0.260 4.224 3.960 0.005 0.000 0.281 104 G HA3 0.260 4.224 3.960 0.005 0.000 0.281 104 G C 0.530 175.499 174.900 0.117 0.000 1.085 104 G CA 0.679 45.942 45.100 0.272 0.000 1.211 104 G HN 0.619 nan 8.290 nan 0.000 0.421 105 S N 0.528 116.298 115.700 0.116 0.000 7.077 105 S HA -0.192 4.281 4.470 0.005 0.000 0.059 105 S C 0.666 175.283 174.600 0.029 0.000 1.443 105 S CA 0.117 58.345 58.200 0.047 0.000 1.058 105 S CB -1.106 62.104 63.200 0.017 0.000 1.066 105 S HN 0.939 nan 8.310 nan 0.000 0.527 106 V N 6.443 126.368 119.914 0.018 0.000 2.644 106 V HA 0.092 4.215 4.120 0.005 0.000 0.305 106 V C -0.827 175.251 176.094 -0.027 0.000 1.053 106 V CA -0.502 61.789 62.300 -0.014 0.000 1.186 106 V CB 1.102 32.909 31.823 -0.026 0.000 0.895 106 V HN 0.393 nan 8.190 nan 0.000 0.490 107 P HA -0.146 nan 4.420 nan 0.000 0.205 107 P C 0.374 177.640 177.300 -0.056 0.000 1.164 107 P CA 1.921 65.001 63.100 -0.034 0.000 0.938 107 P CB 0.480 32.160 31.700 -0.033 0.000 0.777 108 E N -2.253 117.905 120.200 -0.070 0.000 2.229 108 E HA 0.302 4.655 4.350 0.005 0.000 0.116 108 E C -0.220 176.331 176.600 -0.082 0.000 2.106 108 E CA 0.226 56.574 56.400 -0.088 0.000 1.231 108 E CB -0.838 28.824 29.700 -0.065 0.000 1.405 108 E HN 0.083 nan 8.360 nan 0.000 0.805 109 G N 0.813 109.571 108.800 -0.069 0.000 2.272 109 G HA2 0.396 4.359 3.960 0.005 0.000 0.274 109 G HA3 0.396 4.359 3.960 0.005 0.000 0.274 109 G C -0.367 174.487 174.900 -0.076 0.000 1.136 109 G CA 1.312 46.370 45.100 -0.070 0.000 1.098 109 G HN 0.204 nan 8.290 nan 0.000 0.425 110 T N 2.978 117.481 114.554 -0.085 0.000 2.993 110 T HA 0.395 4.748 4.350 0.005 0.000 0.312 110 T C -0.058 174.577 174.700 -0.108 0.000 1.115 110 T CA -0.863 61.183 62.100 -0.090 0.000 1.027 110 T CB 0.762 69.588 68.868 -0.069 0.000 1.116 110 T HN 0.238 nan 8.240 nan 0.000 0.464 111 I N 4.663 125.140 120.570 -0.155 0.000 2.588 111 I HA 0.424 4.597 4.170 0.005 0.000 0.283 111 I C 0.138 176.211 176.117 -0.074 0.000 1.119 111 I CA 0.042 61.225 61.300 -0.194 0.000 1.419 111 I CB 0.864 38.674 38.000 -0.317 0.000 1.394 111 I HN 0.397 nan 8.210 nan 0.000 0.562 112 V N 5.245 125.157 119.914 -0.003 0.000 3.048 112 V HA 0.499 4.622 4.120 0.005 0.000 0.303 112 V C -0.294 175.833 176.094 0.055 0.000 1.214 112 V CA -0.511 61.799 62.300 0.018 0.000 0.984 112 V CB 2.578 34.403 31.823 0.003 0.000 1.054 112 V HN 0.893 nan 8.190 nan 0.000 0.430 113 S N 1.655 117.385 115.700 0.050 0.000 2.704 113 S HA 0.569 5.042 4.470 0.005 0.000 0.296 113 S C 0.055 174.670 174.600 0.026 0.000 1.138 113 S CA -0.603 57.623 58.200 0.044 0.000 0.875 113 S CB 1.586 64.809 63.200 0.038 0.000 1.151 113 S HN 0.975 nan 8.310 nan 0.000 0.500 114 N N 1.159 119.857 118.700 -0.004 0.000 2.696 114 N HA -0.153 4.591 4.740 0.005 0.000 0.256 114 N C -0.209 175.305 175.510 0.007 0.000 1.031 114 N CA 0.548 53.584 53.050 -0.023 0.000 0.730 114 N CB -1.014 37.434 38.487 -0.066 0.000 0.894 114 N HN 0.581 nan 8.380 nan 0.000 0.544 115 V N -0.839 119.081 119.914 0.010 0.000 3.083 115 V HA 0.552 4.676 4.120 0.005 0.000 0.306 115 V C 0.657 176.758 176.094 0.011 0.000 1.077 115 V CA -0.454 61.857 62.300 0.018 0.000 1.073 115 V CB 1.697 33.531 31.823 0.018 0.000 1.081 115 V HN 0.342 nan 8.190 nan 0.000 0.474 116 E N 1.405 121.615 120.200 0.015 0.000 2.212 116 E HA 0.409 4.763 4.350 0.005 0.000 0.270 116 E C -0.651 175.955 176.600 0.010 0.000 0.956 116 E CA -0.778 55.628 56.400 0.011 0.000 0.825 116 E CB 2.148 31.857 29.700 0.016 0.000 1.167 116 E HN 0.712 nan 8.360 nan 0.000 0.400 117 E N 2.606 122.809 120.200 0.006 0.000 2.360 117 E HA 0.111 4.464 4.350 0.005 0.000 0.253 117 E C -1.286 175.317 176.600 0.006 0.000 1.189 117 E CA -0.407 55.997 56.400 0.006 0.000 1.252 117 E CB -0.387 29.314 29.700 0.003 0.000 1.408 117 E HN 0.398 nan 8.360 nan 0.000 0.464 118 K N 1.004 121.409 120.400 0.007 0.000 6.529 118 K HA 0.030 4.353 4.320 0.005 0.000 0.830 118 K C -2.956 173.646 176.600 0.004 0.000 1.166 118 K CA -0.703 55.587 56.287 0.005 0.000 0.904 118 K CB -0.495 32.008 32.500 0.004 0.000 1.285 118 K HN 0.212 nan 8.250 nan 0.000 0.453 119 P HA 0.039 nan 4.420 nan 0.000 0.266 119 P C 0.881 178.177 177.300 -0.007 0.000 1.195 119 P CA 1.566 64.662 63.100 -0.007 0.000 0.768 119 P CB 0.561 32.250 31.700 -0.019 0.000 0.838 120 G N 2.472 111.270 108.800 -0.004 0.000 2.363 120 G HA2 -0.240 3.723 3.960 0.005 0.000 0.238 120 G HA3 -0.240 3.723 3.960 0.005 0.000 0.238 120 G C -0.140 174.768 174.900 0.013 0.000 1.062 120 G CA 0.479 45.578 45.100 -0.001 0.000 0.629 120 G HN 0.799 nan 8.290 nan 0.000 0.514 121 D N 0.452 120.860 120.400 0.012 0.000 2.304 121 D HA 0.542 5.186 4.640 0.005 0.000 0.247 121 D C 0.647 176.959 176.300 0.019 0.000 1.089 121 D CA -0.524 53.486 54.000 0.016 0.000 0.910 121 D CB 0.731 41.537 40.800 0.011 0.000 1.199 121 D HN 0.645 nan 8.370 nan 0.000 0.426 122 R N 1.346 121.859 120.500 0.021 0.000 2.697 122 R HA 0.265 4.609 4.340 0.005 0.000 0.265 122 R C 0.497 176.802 176.300 0.009 0.000 1.009 122 R CA 0.114 56.227 56.100 0.021 0.000 1.099 122 R CB -0.057 30.249 30.300 0.010 0.000 0.965 122 R HN 0.598 nan 8.270 nan 0.000 0.428 123 G N 1.767 110.572 108.800 0.008 0.000 2.340 123 G HA2 0.376 4.339 3.960 0.005 0.000 0.245 123 G HA3 0.376 4.339 3.960 0.005 0.000 0.245 123 G C -0.518 174.371 174.900 -0.020 0.000 1.294 123 G CA 0.015 45.114 45.100 -0.001 0.000 0.896 123 G HN 0.820 nan 8.290 nan 0.000 0.522 124 A N 2.405 125.216 122.820 -0.015 0.000 3.204 124 A HA 0.673 4.996 4.320 0.005 0.000 0.327 124 A C -0.502 177.069 177.584 -0.022 0.000 0.998 124 A CA -0.314 51.709 52.037 -0.023 0.000 0.891 124 A CB 0.090 19.081 19.000 -0.016 0.000 1.061 124 A HN 0.611 nan 8.150 nan 0.000 0.478 125 L N -1.268 119.940 121.223 -0.026 0.000 2.724 125 L HA 0.648 4.992 4.340 0.005 0.000 0.258 125 L C 0.657 177.510 176.870 -0.029 0.000 0.967 125 L CA 0.475 55.301 54.840 -0.024 0.000 0.891 125 L CB 1.238 43.291 42.059 -0.011 0.000 1.456 125 L HN 1.291 nan 8.230 nan 0.000 0.416 126 A N 0.656 123.456 122.820 -0.034 0.000 2.832 126 A HA -0.231 4.093 4.320 0.005 0.000 0.280 126 A C 1.804 179.360 177.584 -0.047 0.000 1.464 126 A CA 1.657 53.672 52.037 -0.036 0.000 0.804 126 A CB -1.372 17.627 19.000 -0.002 0.000 1.020 126 A HN 0.862 nan 8.150 nan 0.000 0.563 127 R N -0.050 120.412 120.500 -0.063 0.000 2.055 127 R HA 0.329 4.672 4.340 0.005 0.000 0.228 127 R C 1.306 177.555 176.300 -0.086 0.000 1.143 127 R CA 1.466 57.517 56.100 -0.082 0.000 0.945 127 R CB -1.958 28.288 30.300 -0.089 0.000 0.841 127 R HN 1.601 nan 8.270 nan 0.000 0.429 128 A N 1.794 124.564 122.820 -0.084 0.000 2.552 128 A HA 0.147 4.470 4.320 0.005 0.000 0.241 128 A C 0.020 177.555 177.584 -0.082 0.000 1.103 128 A CA 0.255 52.240 52.037 -0.086 0.000 0.789 128 A CB -0.144 18.806 19.000 -0.084 0.000 1.050 128 A HN 0.569 nan 8.150 nan 0.000 0.515 129 S N -0.488 115.164 115.700 -0.080 0.000 2.560 129 S HA 0.406 4.880 4.470 0.005 0.000 0.284 129 S C 1.561 176.124 174.600 -0.061 0.000 1.327 129 S CA 0.718 58.878 58.200 -0.067 0.000 1.055 129 S CB 0.553 63.714 63.200 -0.064 0.000 0.868 129 S HN 2.206 nan 8.310 nan 0.000 0.506 130 G N 2.715 111.492 108.800 -0.038 0.000 2.238 130 G HA2 -0.276 3.687 3.960 0.005 0.000 0.270 130 G HA3 -0.276 3.687 3.960 0.005 0.000 0.270 130 G C 0.107 174.976 174.900 -0.051 0.000 0.977 130 G CA 0.131 45.219 45.100 -0.020 0.000 0.639 130 G HN 0.654 nan 8.290 nan 0.000 0.544 131 N N 0.116 118.762 118.700 -0.090 0.000 2.524 131 N HA 0.604 5.347 4.740 0.005 0.000 0.283 131 N C -0.258 175.191 175.510 -0.101 0.000 1.142 131 N CA 0.424 53.359 53.050 -0.190 0.000 0.984 131 N CB 1.057 39.444 38.487 -0.166 0.000 1.155 131 N HN 0.528 nan 8.380 nan 0.000 0.467 132 Y N -2.020 118.263 120.300 -0.028 0.000 2.644 132 Y HA 0.718 5.271 4.550 0.006 0.000 0.338 132 Y C -0.872 175.013 175.900 -0.024 0.000 1.119 132 Y CA -1.214 56.871 58.100 -0.026 0.000 1.060 132 Y CB 0.538 38.984 38.460 -0.023 0.000 1.294 132 Y HN 0.139 nan 8.280 nan 0.000 0.472 133 V N 2.740 122.827 119.914 0.288 0.000 2.769 133 V HA 0.725 4.848 4.120 0.005 0.000 0.312 133 V C -0.969 175.235 176.094 0.184 0.000 1.061 133 V CA -0.948 61.461 62.300 0.182 0.000 0.931 133 V CB 1.858 33.726 31.823 0.076 0.000 1.010 133 V HN 0.804 nan 8.190 nan 0.000 0.433 134 I N 4.386 125.033 120.570 0.127 0.000 2.474 134 I HA 0.608 4.781 4.170 0.005 0.000 0.294 134 I C -0.489 175.630 176.117 0.003 0.000 1.005 134 I CA -0.405 60.923 61.300 0.047 0.000 1.113 134 I CB 1.588 39.607 38.000 0.031 0.000 1.289 134 I HN 0.609 nan 8.210 nan 0.000 0.436 135 I N 6.661 127.211 120.570 -0.034 0.000 2.325 135 I HA 0.525 4.698 4.170 0.005 0.000 0.291 135 I C -1.240 174.830 176.117 -0.078 0.000 1.019 135 I CA -0.263 60.999 61.300 -0.065 0.000 1.302 135 I CB 0.431 38.374 38.000 -0.095 0.000 1.401 135 I HN 0.481 nan 8.210 nan 0.000 0.485 136 I N 6.597 127.121 120.570 -0.077 0.000 2.846 136 I HA 0.836 5.009 4.170 0.005 0.000 0.307 136 I C 0.602 176.657 176.117 -0.103 0.000 1.053 136 I CA -0.279 60.978 61.300 -0.072 0.000 1.050 136 I CB 1.114 39.090 38.000 -0.039 0.000 1.239 136 I HN 0.894 nan 8.210 nan 0.000 0.439 137 G N 3.226 111.968 108.800 -0.096 0.000 2.295 137 G HA2 -0.071 3.893 3.960 0.005 0.000 0.155 137 G HA3 -0.071 3.893 3.960 0.005 0.000 0.155 137 G C -0.702 174.147 174.900 -0.085 0.000 1.307 137 G CA -0.508 44.532 45.100 -0.100 0.000 1.140 137 G HN 0.891 nan 8.290 nan 0.000 0.470 138 H N 1.719 120.786 119.070 -0.006 0.000 3.629 138 H HA 0.476 5.035 4.556 0.005 0.000 0.245 138 H C 1.133 176.456 175.328 -0.008 0.000 1.599 138 H CA 0.618 56.662 56.048 -0.006 0.000 1.557 138 H CB -0.550 29.208 29.762 -0.007 0.000 1.823 138 H HN 0.356 nan 8.280 nan 0.000 0.614 139 N N 2.009 120.734 118.700 0.041 0.000 2.080 139 N HA -0.019 4.724 4.740 0.005 0.000 0.189 139 N C -1.587 173.970 175.510 0.080 0.000 1.036 139 N CA 0.743 53.815 53.050 0.038 0.000 0.846 139 N CB -0.641 37.851 38.487 0.009 0.000 1.015 139 N HN 0.490 nan 8.380 nan 0.000 0.423 140 P HA 0.225 nan 4.420 nan 0.000 0.282 140 P C -1.250 176.108 177.300 0.097 0.000 1.249 140 P CA -0.090 63.046 63.100 0.061 0.000 0.806 140 P CB 1.030 32.751 31.700 0.036 0.000 0.984 141 D N 0.109 120.533 120.400 0.041 0.000 2.596 141 D HA 0.470 5.114 4.640 0.005 0.000 0.234 141 D C -0.399 175.827 176.300 -0.122 0.000 1.181 141 D CA -0.683 53.294 54.000 -0.039 0.000 0.856 141 D CB 2.138 42.777 40.800 -0.268 0.000 1.498 141 D HN 0.522 nan 8.370 nan 0.000 0.446 142 E N 0.225 120.317 120.200 -0.180 0.000 1.793 142 E HA 0.243 4.596 4.350 0.005 0.000 0.166 142 E C -1.063 175.450 176.600 -0.145 0.000 1.568 142 E CA -0.932 55.389 56.400 -0.132 0.000 0.994 142 E CB 0.032 29.695 29.700 -0.061 0.000 1.898 142 E HN 0.213 nan 8.360 nan 0.000 0.595 143 N N 2.018 120.671 118.700 -0.079 0.000 2.819 143 N HA 0.107 4.851 4.740 0.005 0.000 0.284 143 N C -1.284 174.205 175.510 -0.035 0.000 1.196 143 N CA 0.065 53.078 53.050 -0.060 0.000 1.114 143 N CB 0.038 38.504 38.487 -0.036 0.000 1.437 143 N HN 0.293 nan 8.380 nan 0.000 0.518 144 K N -0.747 119.631 120.400 -0.037 0.000 2.848 144 K HA 0.085 4.408 4.320 0.005 0.000 0.308 144 K C -1.922 174.770 176.600 0.154 0.000 1.197 144 K CA -0.621 55.687 56.287 0.036 0.000 1.000 144 K CB -0.106 32.419 32.500 0.041 0.000 1.360 144 K HN 0.046 nan 8.250 nan 0.000 0.413 145 T N 2.239 116.918 114.554 0.208 0.000 2.881 145 T HA 0.629 4.983 4.350 0.005 0.000 0.290 145 T C -0.733 174.032 174.700 0.109 0.000 1.000 145 T CA -0.730 61.576 62.100 0.344 0.000 0.978 145 T CB 0.884 69.972 68.868 0.366 0.000 0.997 145 T HN 0.701 nan 8.240 nan 0.000 0.443 146 R N 2.783 123.302 120.500 0.033 0.000 2.532 146 R HA 0.844 5.187 4.340 0.005 0.000 0.272 146 R C 0.059 176.348 176.300 -0.018 0.000 1.032 146 R CA -0.772 55.332 56.100 0.008 0.000 1.089 146 R CB 0.931 31.232 30.300 0.002 0.000 1.098 146 R HN 0.433 nan 8.270 nan 0.000 0.526 147 V N -2.138 117.773 119.914 -0.004 0.000 4.504 147 V HA 0.714 4.837 4.120 0.005 0.000 0.298 147 V C -0.280 175.818 176.094 0.006 0.000 1.446 147 V CA -1.105 61.194 62.300 -0.002 0.000 0.890 147 V CB 1.479 33.307 31.823 0.009 0.000 1.281 147 V HN 0.820 nan 8.190 nan 0.000 0.461 148 R N -1.301 119.209 120.500 0.018 0.000 3.174 148 R HA 0.782 5.125 4.340 0.005 0.000 0.261 148 R C -1.560 174.752 176.300 0.020 0.000 1.071 148 R CA -0.530 55.585 56.100 0.024 0.000 0.936 148 R CB 0.858 31.186 30.300 0.046 0.000 1.436 148 R HN 0.754 nan 8.270 nan 0.000 0.424 149 L N 0.525 121.756 121.223 0.013 0.000 2.654 149 L HA 0.402 4.746 4.340 0.005 0.000 0.257 149 L C -1.640 175.210 176.870 -0.035 0.000 1.093 149 L CA -1.823 53.012 54.840 -0.008 0.000 0.903 149 L CB 2.590 44.639 42.059 -0.016 0.000 1.520 149 L HN 0.377 nan 8.230 nan 0.000 0.402 150 P HA -0.111 nan 4.420 nan 0.000 0.211 150 P C 0.736 177.977 177.300 -0.098 0.000 1.179 150 P CA 1.030 64.055 63.100 -0.125 0.000 0.910 150 P CB 0.082 31.711 31.700 -0.118 0.000 0.785 151 S N -0.461 115.201 115.700 -0.064 0.000 2.584 151 S HA 0.377 4.850 4.470 0.005 0.000 0.270 151 S C 0.712 175.293 174.600 -0.032 0.000 1.346 151 S CA -0.344 57.828 58.200 -0.047 0.000 1.018 151 S CB -0.316 62.864 63.200 -0.034 0.000 0.899 151 S HN 0.226 nan 8.310 nan 0.000 0.542 152 G N 1.311 110.098 108.800 -0.022 0.000 2.398 152 G HA2 0.551 4.514 3.960 0.005 0.000 0.246 152 G HA3 0.551 4.514 3.960 0.005 0.000 0.246 152 G C -0.302 174.594 174.900 -0.007 0.000 1.289 152 G CA 0.191 45.286 45.100 -0.008 0.000 0.869 152 G HN 1.214 nan 8.290 nan 0.000 0.543 153 A N 2.533 125.352 122.820 -0.001 0.000 2.569 153 A HA 0.686 5.010 4.320 0.005 0.000 0.292 153 A C -0.897 176.689 177.584 0.003 0.000 1.032 153 A CA -0.916 51.120 52.037 -0.001 0.000 0.669 153 A CB 1.539 20.536 19.000 -0.005 0.000 1.290 153 A HN 0.965 nan 8.150 nan 0.000 0.422 154 K N 1.407 121.809 120.400 0.004 0.000 2.292 154 K HA 0.762 5.086 4.320 0.005 0.000 0.257 154 K C -1.355 175.249 176.600 0.006 0.000 0.940 154 K CA -0.585 55.705 56.287 0.006 0.000 0.811 154 K CB 1.845 34.349 32.500 0.006 0.000 1.120 154 K HN 0.452 nan 8.250 nan 0.000 0.428 155 K N 1.682 122.087 120.400 0.009 0.000 2.371 155 K HA 0.331 4.654 4.320 0.005 0.000 0.251 155 K C -0.634 175.976 176.600 0.016 0.000 0.934 155 K CA -0.915 55.378 56.287 0.010 0.000 0.798 155 K CB 2.301 34.807 32.500 0.009 0.000 1.204 155 K HN 0.628 nan 8.250 nan 0.000 0.427 156 V N 0.583 120.508 119.914 0.019 0.000 2.383 156 V HA 0.545 4.668 4.120 0.005 0.000 0.275 156 V C 0.070 176.182 176.094 0.030 0.000 1.036 156 V CA -0.638 61.679 62.300 0.028 0.000 0.889 156 V CB 1.132 32.970 31.823 0.025 0.000 0.985 156 V HN 0.631 nan 8.190 nan 0.000 0.459 157 I N 6.557 127.153 120.570 0.044 0.000 2.719 157 I HA 0.341 4.515 4.170 0.005 0.000 0.275 157 I C 1.007 177.150 176.117 0.043 0.000 1.228 157 I CA 0.889 62.211 61.300 0.036 0.000 1.035 157 I CB 0.996 39.014 38.000 0.029 0.000 1.286 157 I HN 1.296 nan 8.210 nan 0.000 0.531 158 S N 4.089 119.804 115.700 0.026 0.000 2.443 158 S HA -0.324 4.149 4.470 0.005 0.000 0.241 158 S C 0.929 175.522 174.600 -0.011 0.000 1.257 158 S CA 2.383 60.586 58.200 0.004 0.000 1.628 158 S CB -1.997 61.204 63.200 0.002 0.000 2.116 158 S HN 2.224 nan 8.310 nan 0.000 0.638 159 S N 0.828 116.548 115.700 0.033 0.000 3.257 159 S HA -0.314 4.159 4.470 0.005 0.000 0.300 159 S C 0.382 174.967 174.600 -0.024 0.000 1.275 159 S CA 2.283 60.488 58.200 0.008 0.000 1.023 159 S CB -2.569 60.419 63.200 -0.352 0.000 1.180 159 S HN 1.971 nan 8.310 nan 0.000 0.660 160 D N -0.100 120.295 120.400 -0.008 0.000 2.525 160 D HA 0.519 5.162 4.640 0.005 0.000 0.231 160 D C 0.431 176.729 176.300 -0.003 0.000 1.216 160 D CA 0.399 54.388 54.000 -0.018 0.000 0.813 160 D CB -0.185 40.594 40.800 -0.035 0.000 1.108 160 D HN 0.918 nan 8.370 nan 0.000 0.524 161 A N 1.700 124.528 122.820 0.014 0.000 2.401 161 A HA 0.495 4.818 4.320 0.005 0.000 0.259 161 A C 1.166 178.764 177.584 0.023 0.000 1.103 161 A CA -0.529 51.518 52.037 0.016 0.000 0.789 161 A CB 0.737 19.750 19.000 0.021 0.000 1.035 161 A HN 0.238 nan 8.150 nan 0.000 0.491 162 R N 2.301 122.813 120.500 0.019 0.000 2.081 162 R HA 0.332 4.675 4.340 0.005 0.000 0.080 162 R C 0.682 176.999 176.300 0.029 0.000 0.455 162 R CA 0.460 56.573 56.100 0.022 0.000 1.953 162 R CB -1.385 28.936 30.300 0.035 0.000 0.461 162 R HN 2.298 nan 8.270 nan 0.000 0.717 163 G N -3.357 105.468 108.800 0.042 0.000 2.361 163 G HA2 0.422 4.385 3.960 0.005 0.000 0.305 163 G HA3 0.422 4.385 3.960 0.005 0.000 0.305 163 G C -1.039 173.904 174.900 0.070 0.000 1.367 163 G CA -0.477 44.651 45.100 0.047 0.000 0.951 163 G HN 1.194 nan 8.290 nan 0.000 0.615 164 V N -1.526 118.434 119.914 0.076 0.000 3.182 164 V HA 0.841 4.965 4.120 0.005 0.000 0.311 164 V C 1.494 177.612 176.094 0.040 0.000 1.221 164 V CA -0.017 62.345 62.300 0.103 0.000 1.060 164 V CB 1.336 33.264 31.823 0.174 0.000 1.164 164 V HN 1.541 nan 8.190 nan 0.000 0.466 165 I N 1.089 121.675 120.570 0.026 0.000 2.141 165 I HA 0.543 4.716 4.170 0.005 0.000 0.236 165 I C 0.871 176.984 176.117 -0.008 0.000 1.071 165 I CA 1.821 63.115 61.300 -0.010 0.000 1.345 165 I CB -0.181 37.802 38.000 -0.028 0.000 1.066 165 I HN 1.228 nan 8.210 nan 0.000 0.406 166 G N -0.641 108.162 108.800 0.005 0.000 2.617 166 G HA2 0.538 4.501 3.960 0.005 0.000 0.305 166 G HA3 0.538 4.501 3.960 0.005 0.000 0.305 166 G C -0.919 173.995 174.900 0.024 0.000 1.436 166 G CA -0.035 45.061 45.100 -0.006 0.000 1.036 166 G HN 0.545 nan 8.290 nan 0.000 0.589 167 V N 1.484 121.449 119.914 0.086 0.000 3.587 167 V HA -0.165 3.958 4.120 0.005 0.000 0.513 167 V C -0.298 175.842 176.094 0.077 0.000 0.682 167 V CA -0.159 62.224 62.300 0.138 0.000 2.067 167 V CB -0.674 31.203 31.823 0.090 0.000 2.487 167 V HN 1.026 nan 8.190 nan 0.000 0.511 168 I N 0.635 121.236 120.570 0.053 0.000 2.689 168 I HA 0.753 4.926 4.170 0.005 0.000 0.299 168 I C 0.578 176.689 176.117 -0.010 0.000 1.059 168 I CA 0.083 61.384 61.300 0.001 0.000 1.055 168 I CB 1.709 39.693 38.000 -0.028 0.000 1.243 168 I HN 1.155 nan 8.210 nan 0.000 0.425 169 A N 3.316 126.118 122.820 -0.030 0.000 2.448 169 A HA 0.578 4.901 4.320 0.005 0.000 0.239 169 A C 0.617 178.178 177.584 -0.039 0.000 1.080 169 A CA 0.741 52.757 52.037 -0.034 0.000 0.779 169 A CB -0.160 18.812 19.000 -0.048 0.000 1.026 169 A HN 1.533 nan 8.150 nan 0.000 0.499 170 G N -0.439 108.342 108.800 -0.031 0.000 2.907 170 G HA2 0.365 4.328 3.960 0.005 0.000 0.686 170 G HA3 0.365 4.328 3.960 0.005 0.000 0.686 170 G C 0.404 175.293 174.900 -0.017 0.000 1.115 170 G CA 0.016 45.099 45.100 -0.029 0.000 0.760 170 G HN 1.732 nan 8.290 nan 0.000 0.620 171 G N 1.052 109.846 108.800 -0.010 0.000 2.568 171 G HA2 0.693 4.657 3.960 0.005 0.000 0.212 171 G HA3 0.693 4.657 3.960 0.005 0.000 0.212 171 G C 1.302 176.197 174.900 -0.009 0.000 1.821 171 G CA 0.902 46.001 45.100 -0.002 0.000 0.904 171 G HN 1.773 nan 8.290 nan 0.000 0.566 172 G N -1.110 107.685 108.800 -0.009 0.000 2.494 172 G HA2 0.322 4.285 3.960 0.005 0.000 0.270 172 G HA3 0.322 4.285 3.960 0.005 0.000 0.270 172 G C 1.136 176.022 174.900 -0.023 0.000 1.423 172 G CA 0.005 45.095 45.100 -0.016 0.000 1.055 172 G HN 0.312 nan 8.290 nan 0.000 0.536 173 R N -1.075 119.409 120.500 -0.026 0.000 2.070 173 R HA -0.063 4.280 4.340 0.005 0.000 0.232 173 R C 0.524 176.813 176.300 -0.017 0.000 1.138 173 R CA 2.219 58.300 56.100 -0.030 0.000 0.936 173 R CB -0.886 29.394 30.300 -0.033 0.000 0.839 173 R HN 0.840 nan 8.270 nan 0.000 0.429 174 V N -1.600 118.309 119.914 -0.009 0.000 2.966 174 V HA 0.293 4.416 4.120 0.005 0.000 0.288 174 V C -1.578 174.515 176.094 -0.002 0.000 1.380 174 V CA -1.417 60.883 62.300 -0.000 0.000 0.966 174 V CB 2.013 33.842 31.823 0.010 0.000 1.115 174 V HN 0.014 nan 8.190 nan 0.000 0.436 175 D N 4.905 125.304 120.400 -0.001 0.000 2.346 175 D HA 0.321 4.965 4.640 0.005 0.000 0.260 175 D C 0.187 176.488 176.300 0.001 0.000 1.252 175 D CA 0.449 54.447 54.000 -0.002 0.000 0.895 175 D CB 0.784 41.584 40.800 -0.000 0.000 1.097 175 D HN 0.661 nan 8.370 nan 0.000 0.489 176 K N 1.630 122.029 120.400 -0.001 0.000 0.841 176 K HA -0.153 4.171 4.320 0.005 0.000 0.809 176 K C -2.002 174.603 176.600 0.008 0.000 2.059 176 K CA -0.120 56.169 56.287 0.003 0.000 1.442 176 K CB -1.594 30.908 32.500 0.003 0.000 2.678 176 K HN 0.247 nan 8.250 nan 0.000 0.259 177 P HA 0.005 nan 4.420 nan 0.000 0.215 177 P C 0.643 177.950 177.300 0.012 0.000 1.160 177 P CA 0.714 63.821 63.100 0.011 0.000 0.869 177 P CB 0.108 31.815 31.700 0.012 0.000 0.782 178 L N -1.578 119.657 121.223 0.020 0.000 3.601 178 L HA -0.169 4.175 4.340 0.005 0.000 0.469 178 L C -0.718 176.165 176.870 0.021 0.000 1.294 178 L CA -0.013 54.839 54.840 0.020 0.000 0.829 178 L CB -2.209 39.847 42.059 -0.005 0.000 1.628 178 L HN -0.218 nan 8.230 nan 0.000 0.868 179 L N 1.144 122.385 121.223 0.029 0.000 2.482 179 L HA 0.224 4.568 4.340 0.005 0.000 0.273 179 L C 1.207 178.104 176.870 0.044 0.000 1.228 179 L CA 0.482 55.340 54.840 0.031 0.000 0.827 179 L CB -0.059 42.019 42.059 0.031 0.000 1.099 179 L HN 0.447 nan 8.230 nan 0.000 0.494 180 K N 2.487 122.916 120.400 0.048 0.000 2.143 180 K HA 0.598 4.922 4.320 0.005 0.000 0.239 180 K C 0.323 176.976 176.600 0.088 0.000 1.048 180 K CA 0.291 56.619 56.287 0.068 0.000 0.867 180 K CB -0.267 32.276 32.500 0.070 0.000 1.088 180 K HN 0.924 nan 8.250 nan 0.000 0.510 181 A N -0.722 122.172 122.820 0.123 0.000 6.058 181 A HA -0.003 4.320 4.320 0.005 0.000 0.237 181 A C 0.714 178.405 177.584 0.178 0.000 2.308 181 A CA 0.668 52.786 52.037 0.135 0.000 0.701 181 A CB -2.355 16.699 19.000 0.091 0.000 0.931 181 A HN 1.668 nan 8.150 nan 0.000 0.347 182 G N -1.753 107.179 108.800 0.220 0.000 2.818 182 G HA2 0.383 4.346 3.960 0.005 0.000 0.235 182 G HA3 0.383 4.346 3.960 0.005 0.000 0.235 182 G C 0.771 175.852 174.900 0.302 0.000 1.244 182 G CA 1.041 46.429 45.100 0.480 0.000 0.853 182 G HN 1.914 nan 8.290 nan 0.000 0.596 183 R N -1.402 119.259 120.500 0.267 0.000 3.936 183 R HA -0.219 4.124 4.340 0.005 0.000 0.366 183 R C 1.023 177.525 176.300 0.336 0.000 1.158 183 R CA 1.415 57.639 56.100 0.206 0.000 0.969 183 R CB -2.074 28.267 30.300 0.067 0.000 1.504 183 R HN 1.278 nan 8.270 nan 0.000 0.538 184 A N -0.701 122.237 122.820 0.198 0.000 1.895 184 A HA 0.204 4.527 4.320 0.005 0.000 0.198 184 A C 1.391 178.967 177.584 -0.013 0.000 1.709 184 A CA 0.334 52.367 52.037 -0.006 0.000 1.194 184 A CB -0.334 18.655 19.000 -0.018 0.000 1.260 184 A HN 0.166 nan 8.150 nan 0.000 0.441 185 F N 2.388 122.437 119.950 0.165 0.000 2.102 185 F HA 0.032 4.562 4.527 0.005 0.000 0.298 185 F C 1.296 177.251 175.800 0.258 0.000 1.105 185 F CA 0.806 58.918 58.000 0.187 0.000 1.239 185 F CB -1.305 37.791 39.000 0.161 0.000 0.991 185 F HN 0.411 nan 8.300 nan 0.000 0.474 186 H N 0.588 119.372 119.070 -0.477 0.000 2.603 186 H HA 0.270 4.829 4.556 0.005 0.000 0.370 186 H C 0.423 175.697 175.328 -0.090 0.000 1.225 186 H CA -0.312 55.620 56.048 -0.193 0.000 1.410 186 H CB 0.769 30.389 29.762 -0.238 0.000 1.495 186 H HN 0.128 nan 8.280 nan 0.000 0.602 187 K N -0.591 119.456 120.400 -0.587 0.000 3.160 187 K HA -0.249 4.074 4.320 0.005 0.000 0.280 187 K C -1.023 175.416 176.600 -0.268 0.000 1.154 187 K CA 1.222 57.170 56.287 -0.564 0.000 0.822 187 K CB -2.727 29.245 32.500 -0.881 0.000 1.239 187 K HN 0.855 nan 8.250 nan 0.000 0.489 188 Y N -0.814 119.346 120.300 -0.233 0.000 2.625 188 Y HA 0.545 5.099 4.550 0.006 0.000 0.338 188 Y C 0.878 176.764 175.900 -0.024 0.000 1.123 188 Y CA -0.555 57.491 58.100 -0.090 0.000 1.046 188 Y CB 1.157 39.611 38.460 -0.010 0.000 1.299 188 Y HN 0.042 nan 8.280 nan 0.000 0.464 189 R N 1.327 121.295 120.500 -0.887 0.000 3.989 189 R HA -0.195 4.148 4.340 0.005 0.000 0.377 189 R C -0.402 175.550 176.300 -0.579 0.000 1.158 189 R CA 2.024 57.926 56.100 -0.329 0.000 1.035 189 R CB -2.097 28.197 30.300 -0.011 0.000 1.557 189 R HN 0.811 nan 8.270 nan 0.000 0.551 190 L N -3.137 117.890 121.223 -0.327 0.000 2.840 190 L HA 0.418 4.761 4.340 0.005 0.000 0.249 190 L C 0.358 177.190 176.870 -0.063 0.000 1.119 190 L CA -0.136 54.559 54.840 -0.242 0.000 0.930 190 L CB 0.236 42.201 42.059 -0.157 0.000 1.295 190 L HN 0.139 nan 8.230 nan 0.000 0.534 191 K N 0.438 120.794 120.400 -0.074 0.000 2.444 191 K HA 0.535 4.858 4.320 0.005 0.000 0.252 191 K C -0.897 175.669 176.600 -0.057 0.000 0.993 191 K CA -0.983 55.276 56.287 -0.047 0.000 0.847 191 K CB 1.658 34.112 32.500 -0.076 0.000 1.340 191 K HN -0.115 nan 8.250 nan 0.000 0.446 192 R N 1.336 121.817 120.500 -0.032 0.000 2.351 192 R HA 0.124 4.467 4.340 0.005 0.000 0.318 192 R C -0.793 175.513 176.300 0.010 0.000 1.055 192 R CA 0.289 56.376 56.100 -0.022 0.000 0.968 192 R CB -0.392 29.914 30.300 0.010 0.000 0.974 192 R HN 0.973 nan 8.270 nan 0.000 0.439 193 N N -0.700 118.025 118.700 0.041 0.000 4.104 193 N HA 0.049 4.792 4.740 0.005 0.000 0.214 193 N C -1.739 174.002 175.510 0.385 0.000 1.270 193 N CA -0.977 52.189 53.050 0.192 0.000 0.894 193 N CB 1.051 39.660 38.487 0.205 0.000 1.495 193 N HN 0.351 nan 8.380 nan 0.000 0.506 194 S N 0.259 116.250 115.700 0.485 0.000 2.472 194 S HA 0.633 5.106 4.470 0.005 0.000 0.303 194 S C -1.155 173.806 174.600 0.602 0.000 1.099 194 S CA -0.633 57.866 58.200 0.499 0.000 1.077 194 S CB 0.890 64.243 63.200 0.254 0.000 1.031 194 S HN 0.643 nan 8.310 nan 0.000 0.487 195 W N 3.238 124.551 121.300 0.021 0.000 3.107 195 W HA 0.438 5.102 4.660 0.006 0.000 0.331 195 W C -2.528 173.826 176.519 -0.275 0.000 1.204 195 W CA -1.837 55.339 57.345 -0.281 0.000 1.184 195 W CB 1.875 30.831 29.460 -0.840 0.000 1.421 195 W HN 0.675 nan 8.180 nan 0.000 0.544 196 P HA 0.249 nan 4.420 nan 0.000 0.297 196 P C -1.108 174.919 177.300 -2.120 0.000 1.303 196 P CA -0.068 61.450 63.100 -2.637 0.000 0.753 196 P CB 0.801 31.796 31.700 -1.174 0.000 1.281 197 K N -0.976 118.244 120.400 -1.967 0.000 2.318 197 K HA 0.569 4.892 4.320 0.005 0.000 0.249 197 K C -0.891 175.457 176.600 -0.420 0.000 0.942 197 K CA -0.469 55.296 56.287 -0.869 0.000 0.808 197 K CB 1.377 33.671 32.500 -0.343 0.000 1.189 197 K HN 0.421 nan 8.250 nan 0.000 0.428 198 T N 1.063 115.470 114.554 -0.244 0.000 2.932 198 T HA 0.649 5.002 4.350 0.005 0.000 0.289 198 T C -1.266 173.358 174.700 -0.127 0.000 1.039 198 T CA -0.808 61.203 62.100 -0.149 0.000 1.024 198 T CB 0.684 69.494 68.868 -0.097 0.000 1.090 198 T HN 0.722 nan 8.240 nan 0.000 0.496 199 R N 2.232 122.654 120.500 -0.130 0.000 2.518 199 R HA 0.582 4.925 4.340 0.005 0.000 0.296 199 R C 0.542 176.644 176.300 -0.330 0.000 1.080 199 R CA -0.124 55.845 56.100 -0.218 0.000 0.922 199 R CB 0.014 30.213 30.300 -0.168 0.000 1.184 199 R HN 1.058 nan 8.270 nan 0.000 0.445 200 G N 1.771 110.214 108.800 -0.594 0.000 2.622 200 G HA2 -0.344 3.619 3.960 0.005 0.000 0.307 200 G HA3 -0.344 3.619 3.960 0.005 0.000 0.307 200 G C -0.560 174.257 174.900 -0.139 0.000 1.226 200 G CA 0.137 44.762 45.100 -0.791 0.000 0.997 200 G HN 0.636 nan 8.290 nan 0.000 0.551 201 V N 1.673 121.469 119.914 -0.196 0.000 2.509 201 V HA 0.362 4.485 4.120 0.005 0.000 0.297 201 V C 1.352 177.393 176.094 -0.087 0.000 1.014 201 V CA 2.370 64.639 62.300 -0.052 0.000 1.127 201 V CB 0.008 31.769 31.823 -0.102 0.000 0.925 201 V HN 2.424 nan 8.190 nan 0.000 0.480 202 A N 4.606 127.390 122.820 -0.060 0.000 3.550 202 A HA 0.103 4.426 4.320 0.005 0.000 0.131 202 A C 0.086 177.636 177.584 -0.055 0.000 1.302 202 A CA 0.143 52.138 52.037 -0.070 0.000 1.218 202 A CB -0.586 18.389 19.000 -0.041 0.000 0.888 202 A HN 0.614 nan 8.150 nan 0.000 0.419 203 M N 1.599 121.192 119.600 -0.012 0.000 2.163 203 M HA 0.588 5.072 4.480 0.005 0.000 0.305 203 M C -0.005 176.228 176.300 -0.111 0.000 1.166 203 M CA 0.942 56.191 55.300 -0.084 0.000 1.132 203 M CB 0.272 32.771 32.600 -0.168 0.000 1.413 203 M HN 1.036 nan 8.290 nan 0.000 0.478 204 N N -0.417 118.200 118.700 -0.138 0.000 4.397 204 N HA 0.286 5.029 4.740 0.005 0.000 0.215 204 N C -2.905 172.556 175.510 -0.082 0.000 1.272 204 N CA -0.894 52.097 53.050 -0.098 0.000 0.813 204 N CB 0.350 38.806 38.487 -0.052 0.000 1.493 204 N HN 0.307 nan 8.380 nan 0.000 0.466 205 P HA 0.028 nan 4.420 nan 0.000 0.228 205 P C 0.233 177.496 177.300 -0.062 0.000 1.166 205 P CA 0.555 63.630 63.100 -0.040 0.000 0.812 205 P CB 0.352 32.045 31.700 -0.012 0.000 0.857 206 V N 2.986 122.858 119.914 -0.069 0.000 2.326 206 V HA 0.192 4.315 4.120 0.005 0.000 0.249 206 V C 0.274 176.289 176.094 -0.133 0.000 1.114 206 V CA 0.595 62.851 62.300 -0.074 0.000 1.028 206 V CB -0.900 30.892 31.823 -0.051 0.000 1.170 206 V HN 0.193 nan 8.190 nan 0.000 0.494 207 D N 3.578 123.853 120.400 -0.208 0.000 1.825 207 D HA 0.078 4.721 4.640 0.005 0.000 0.468 207 D C 0.203 176.207 176.300 -0.493 0.000 1.150 207 D CA 0.238 53.996 54.000 -0.403 0.000 1.197 207 D CB 0.539 40.979 40.800 -0.600 0.000 2.044 207 D HN 0.636 nan 8.370 nan 0.000 0.452 208 H N -0.189 118.907 119.070 0.043 0.000 2.942 208 H HA 0.616 5.174 4.556 0.004 0.000 0.316 208 H C -2.678 172.693 175.328 0.070 0.000 1.323 208 H CA -1.781 54.311 56.048 0.073 0.000 1.144 208 H CB 1.424 31.280 29.762 0.157 0.000 1.866 208 H HN -0.129 nan 8.280 nan 0.000 0.545 209 P HA 0.197 nan 4.420 nan 0.000 0.279 209 P C -0.518 176.858 177.300 0.127 0.000 1.239 209 P CA 0.585 63.732 63.100 0.079 0.000 0.789 209 P CB 1.687 33.383 31.700 -0.007 0.000 0.933 210 H N 0.980 120.117 119.070 0.113 0.000 4.409 210 H HA -0.065 4.493 4.556 0.004 0.000 0.113 210 H C 1.091 176.474 175.328 0.091 0.000 0.631 210 H CA 1.184 57.303 56.048 0.118 0.000 0.846 210 H CB -1.678 28.186 29.762 0.171 0.000 0.395 210 H HN 0.820 nan 8.280 nan 0.000 0.771 211 G N 0.081 109.036 108.800 0.258 0.000 2.550 211 G HA2 0.017 3.980 3.960 0.005 0.000 0.277 211 G HA3 0.017 3.980 3.960 0.005 0.000 0.277 211 G C 0.647 175.571 174.900 0.040 0.000 1.190 211 G CA 0.701 45.845 45.100 0.074 0.000 0.971 211 G HN 1.200 nan 8.290 nan 0.000 0.559 212 G N -1.304 107.511 108.800 0.025 0.000 2.531 212 G HA2 0.910 4.873 3.960 0.005 0.000 0.281 212 G HA3 0.910 4.873 3.960 0.005 0.000 0.281 212 G C 0.497 175.426 174.900 0.048 0.000 1.382 212 G CA 0.732 45.837 45.100 0.007 0.000 1.045 212 G HN 2.473 nan 8.290 nan 0.000 0.533 213 G N -1.972 106.870 108.800 0.070 0.000 2.356 213 G HA2 0.078 4.042 3.960 0.005 0.000 0.300 213 G HA3 0.078 4.042 3.960 0.005 0.000 0.300 213 G C 0.198 175.203 174.900 0.174 0.000 1.331 213 G CA 0.014 45.247 45.100 0.222 0.000 0.905 213 G HN 0.515 nan 8.290 nan 0.000 0.587 214 N N -1.179 117.688 118.700 0.277 0.000 2.120 214 N HA -0.019 4.724 4.740 0.005 0.000 0.188 214 N C 1.202 176.821 175.510 0.182 0.000 1.024 214 N CA 1.668 54.828 53.050 0.184 0.000 0.852 214 N CB 0.065 38.657 38.487 0.176 0.000 1.003 214 N HN 0.544 nan 8.380 nan 0.000 0.424 215 H N -1.120 118.011 119.070 0.101 0.000 4.265 215 H HA 0.260 4.820 4.556 0.007 0.000 0.401 215 H C 0.405 175.620 175.328 -0.188 0.000 1.309 215 H CA -0.357 55.692 56.048 0.001 0.000 0.947 215 H CB 0.394 30.192 29.762 0.059 0.000 0.953 215 H HN -0.157 nan 8.280 nan 0.000 0.744 216 Q N 0.185 119.961 119.800 -0.040 0.000 1.786 216 Q HA 0.100 4.443 4.340 0.005 0.000 0.353 216 Q C 0.170 175.862 176.000 -0.513 0.000 0.943 216 Q CA 1.214 56.904 55.803 -0.189 0.000 0.879 216 Q CB -0.654 28.146 28.738 0.103 0.000 1.049 216 Q HN 0.838 nan 8.270 nan 0.000 0.435 217 H N -0.733 118.432 119.070 0.158 0.000 1.454 217 H HA -0.230 4.326 4.556 0.000 0.000 0.091 217 H C -0.469 174.944 175.328 0.142 0.000 2.041 217 H CA 0.525 56.646 56.048 0.121 0.000 1.900 217 H CB -1.772 28.047 29.762 0.096 0.000 2.256 217 H HN 0.349 nan 8.280 nan 0.000 0.961 218 I N -2.972 117.859 120.570 0.434 0.000 2.802 218 I HA 0.764 4.937 4.170 0.005 0.000 0.298 218 I C 0.791 177.098 176.117 0.318 0.000 1.176 218 I CA -0.487 61.032 61.300 0.364 0.000 1.025 218 I CB 1.968 40.129 38.000 0.268 0.000 1.243 218 I HN 1.122 nan 8.210 nan 0.000 0.424 219 G N 2.587 111.493 108.800 0.176 0.000 2.636 219 G HA2 0.441 4.405 3.960 0.005 0.000 0.246 219 G HA3 0.441 4.405 3.960 0.005 0.000 0.246 219 G C -0.330 174.578 174.900 0.013 0.000 1.216 219 G CA -0.715 44.437 45.100 0.087 0.000 0.854 219 G HN 0.932 nan 8.290 nan 0.000 0.572 220 K N -0.167 120.231 120.400 -0.003 0.000 2.527 220 K HA 0.498 4.821 4.320 0.005 0.000 0.278 220 K C 0.625 177.207 176.600 -0.029 0.000 0.981 220 K CA 0.557 56.836 56.287 -0.013 0.000 1.009 220 K CB 0.520 33.010 32.500 -0.016 0.000 0.895 220 K HN 1.652 nan 8.250 nan 0.000 0.493 221 A N 0.519 123.327 122.820 -0.021 0.000 3.569 221 A HA 0.099 4.423 4.320 0.005 0.000 0.169 221 A C 0.692 178.269 177.584 -0.012 0.000 1.298 221 A CA 0.234 52.256 52.037 -0.025 0.000 1.176 221 A CB -1.400 17.571 19.000 -0.050 0.000 0.817 221 A HN 1.303 nan 8.150 nan 0.000 0.393 222 S N -1.705 113.982 115.700 -0.021 0.000 2.765 222 S HA -0.123 4.350 4.470 0.005 0.000 0.266 222 S C 0.268 174.874 174.600 0.010 0.000 1.302 222 S CA 2.407 60.614 58.200 0.010 0.000 1.274 222 S CB -1.645 61.577 63.200 0.036 0.000 1.559 222 S HN 2.423 nan 8.310 nan 0.000 0.658 223 T N 1.346 115.899 114.554 -0.002 0.000 2.881 223 T HA 0.713 5.066 4.350 0.005 0.000 0.290 223 T C -1.156 173.540 174.700 -0.007 0.000 1.000 223 T CA -0.458 61.642 62.100 0.000 0.000 0.978 223 T CB 1.076 69.945 68.868 0.002 0.000 0.997 223 T HN 0.235 nan 8.240 nan 0.000 0.443 224 I N 2.607 123.174 120.570 -0.004 0.000 3.042 224 I HA 0.633 4.807 4.170 0.005 0.000 0.310 224 I C 0.213 176.329 176.117 -0.003 0.000 1.117 224 I CA -0.598 60.698 61.300 -0.007 0.000 1.003 224 I CB 2.493 40.489 38.000 -0.007 0.000 1.228 224 I HN 0.693 nan 8.210 nan 0.000 0.443 225 S N 4.010 119.709 115.700 -0.003 0.000 2.681 225 S HA 0.472 4.946 4.470 0.005 0.000 0.270 225 S C 0.164 174.764 174.600 0.000 0.000 1.209 225 S CA -0.556 57.644 58.200 -0.001 0.000 0.988 225 S CB 0.968 64.168 63.200 -0.001 0.000 1.006 225 S HN 0.576 nan 8.310 nan 0.000 0.558 226 R N 0.024 120.524 120.500 0.001 0.000 2.738 226 R HA 0.350 4.693 4.340 0.005 0.000 0.275 226 R C 1.123 177.424 176.300 0.001 0.000 1.121 226 R CA 1.088 57.189 56.100 0.001 0.000 1.207 226 R CB -0.623 29.678 30.300 0.001 0.000 1.141 226 R HN 0.989 nan 8.270 nan 0.000 0.571 227 G N -0.225 108.576 108.800 0.002 0.000 2.225 227 G HA2 -0.309 3.655 3.960 0.005 0.000 0.254 227 G HA3 -0.309 3.655 3.960 0.005 0.000 0.254 227 G C 0.198 175.100 174.900 0.002 0.000 0.988 227 G CA 0.485 45.587 45.100 0.002 0.000 0.625 227 G HN 0.987 nan 8.290 nan 0.000 0.527 228 A N 0.544 123.366 122.820 0.002 0.000 2.477 228 A HA 0.642 4.965 4.320 0.005 0.000 0.246 228 A C 1.117 178.703 177.584 0.004 0.000 1.078 228 A CA 0.473 52.511 52.037 0.002 0.000 0.770 228 A CB 0.402 19.402 19.000 0.001 0.000 1.011 228 A HN 1.929 nan 8.150 nan 0.000 0.494 229 V N 1.779 121.695 119.914 0.004 0.000 3.083 229 V HA 0.580 4.703 4.120 0.005 0.000 0.306 229 V C 0.861 176.960 176.094 0.008 0.000 1.077 229 V CA -0.262 62.041 62.300 0.006 0.000 1.073 229 V CB 0.518 32.344 31.823 0.006 0.000 1.081 229 V HN 1.388 nan 8.190 nan 0.000 0.474 230 S N 1.759 117.465 115.700 0.009 0.000 2.589 230 S HA 0.446 4.919 4.470 0.005 0.000 0.256 230 S C 1.289 175.899 174.600 0.016 0.000 1.383 230 S CA 0.483 58.690 58.200 0.012 0.000 0.983 230 S CB -0.130 63.077 63.200 0.011 0.000 0.908 230 S HN 2.780 nan 8.310 nan 0.000 0.572 231 G N 0.526 109.340 108.800 0.023 0.000 4.766 231 G HA2 -0.371 3.592 3.960 0.005 0.000 0.314 231 G HA3 -0.371 3.592 3.960 0.005 0.000 0.314 231 G C 0.160 175.081 174.900 0.034 0.000 1.427 231 G CA 0.711 45.829 45.100 0.031 0.000 1.024 231 G HN 1.192 nan 8.290 nan 0.000 0.754 232 Q N 1.828 121.641 119.800 0.022 0.000 2.535 232 Q HA 0.486 4.830 4.340 0.005 0.000 0.228 232 Q C 0.573 176.582 176.000 0.016 0.000 1.062 232 Q CA 1.402 57.214 55.803 0.016 0.000 0.967 232 Q CB 0.682 29.424 28.738 0.006 0.000 1.273 232 Q HN 1.484 nan 8.270 nan 0.000 0.554 233 K N -0.716 119.690 120.400 0.011 0.000 7.752 233 K HA 0.514 4.837 4.320 0.005 0.000 0.894 233 K C -1.456 175.153 176.600 0.015 0.000 1.008 233 K CA -0.234 56.061 56.287 0.013 0.000 0.999 233 K CB -1.569 30.942 32.500 0.017 0.000 1.845 233 K HN 1.732 nan 8.250 nan 0.000 0.916 234 A N -0.269 122.567 122.820 0.025 0.000 2.435 234 A HA 0.484 4.808 4.320 0.005 0.000 0.686 234 A C 1.406 179.020 177.584 0.049 0.000 0.138 234 A CA 1.136 53.201 52.037 0.046 0.000 0.024 234 A CB -2.303 16.738 19.000 0.069 0.000 3.974 234 A HN 2.947 nan 8.150 nan 0.000 0.548 235 G N -0.383 108.473 108.800 0.094 0.000 2.566 235 G HA2 0.140 4.103 3.960 0.005 0.000 0.280 235 G HA3 0.140 4.103 3.960 0.005 0.000 0.280 235 G C 0.134 175.060 174.900 0.044 0.000 1.225 235 G CA 0.854 46.006 45.100 0.087 0.000 0.966 235 G HN 2.122 nan 8.290 nan 0.000 0.560 236 L N 0.565 121.807 121.223 0.033 0.000 2.466 236 L HA 0.581 4.924 4.340 0.005 0.000 0.257 236 L C 1.285 178.163 176.870 0.015 0.000 1.189 236 L CA 0.055 54.907 54.840 0.020 0.000 0.813 236 L CB 0.507 42.575 42.059 0.016 0.000 1.118 236 L HN 0.600 nan 8.230 nan 0.000 0.471 237 I N -0.119 120.457 120.570 0.010 0.000 4.585 237 I HA 0.502 4.676 4.170 0.005 0.000 0.213 237 I C 0.440 176.560 176.117 0.005 0.000 1.470 237 I CA -0.759 60.545 61.300 0.007 0.000 1.277 237 I CB -0.226 37.778 38.000 0.006 0.000 1.582 237 I HN 0.569 nan 8.210 nan 0.000 0.602 238 A N 0.690 123.512 122.820 0.003 0.000 2.520 238 A HA 0.601 4.925 4.320 0.005 0.000 0.245 238 A C -0.176 177.410 177.584 0.003 0.000 1.072 238 A CA 0.248 52.286 52.037 0.003 0.000 0.761 238 A CB -0.845 18.156 19.000 0.002 0.000 1.004 238 A HN 0.752 nan 8.150 nan 0.000 0.499 239 A N 3.879 126.701 122.820 0.003 0.000 2.393 239 A HA 0.716 5.039 4.320 0.005 0.000 0.306 239 A C -0.008 177.578 177.584 0.003 0.000 1.050 239 A CA -0.917 51.122 52.037 0.004 0.000 0.724 239 A CB 0.996 20.000 19.000 0.006 0.000 1.248 239 A HN 1.027 nan 8.150 nan 0.000 0.424 240 R N 3.045 123.547 120.500 0.003 0.000 2.294 240 R HA 0.568 4.911 4.340 0.005 0.000 0.319 240 R C -0.054 176.248 176.300 0.003 0.000 0.984 240 R CA -0.524 55.578 56.100 0.002 0.000 0.861 240 R CB 0.774 31.075 30.300 0.002 0.000 1.104 240 R HN 0.963 nan 8.270 nan 0.000 0.451 241 R N 2.470 122.972 120.500 0.003 0.000 2.555 241 R HA -0.136 4.208 4.340 0.005 0.000 0.307 241 R C -1.245 175.058 176.300 0.005 0.000 1.019 241 R CA 1.008 57.110 56.100 0.004 0.000 0.859 241 R CB -1.180 29.122 30.300 0.003 0.000 2.370 241 R HN 0.916 nan 8.270 nan 0.000 0.504 242 T N 1.679 116.237 114.554 0.006 0.000 2.766 242 T HA 0.673 5.027 4.350 0.005 0.000 0.295 242 T C 0.821 175.525 174.700 0.008 0.000 1.024 242 T CA 0.457 62.562 62.100 0.008 0.000 1.018 242 T CB 1.528 70.403 68.868 0.011 0.000 1.002 242 T HN 0.867 nan 8.240 nan 0.000 0.532 243 G N 0.078 108.883 108.800 0.009 0.000 2.356 243 G HA2 0.318 4.282 3.960 0.005 0.000 0.288 243 G HA3 0.318 4.282 3.960 0.005 0.000 0.288 243 G C -1.192 173.713 174.900 0.008 0.000 1.302 243 G CA -0.898 44.206 45.100 0.008 0.000 0.887 243 G HN 0.690 nan 8.290 nan 0.000 0.521 244 L N 0.000 121.227 121.223 0.007 0.000 2.949 244 L HA 0.000 4.343 4.340 0.005 0.000 0.249 244 L CA 0.000 54.844 54.840 0.006 0.000 0.813 244 L CB 0.000 42.062 42.059 0.005 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502