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 2vzn_1_B DATA FIRST_RESID 2 DATA SEQUENCE NYcXXQSXXX XXAIHTMcQY TSPTPGPMcL EYSNVGFTDA EKDAIVNKHN DATA SEQUENCE ELRQRVASGK EMRGTNGPQP PAVKMPNLTW DPELATIAQR WANQcTFEHD DATA SEQUENCE ACRNVERFAV GQNIAATSSS XXXKSTPNEM ILLWYNEVKD FDNRWISSFP DATA SEQUENCE SDDNILMKVG HYTQIVWAKT TKIGcGRIMF KEXDNWTKHY LVcNYGPAGN DATA SEQUENCE VLGAPIYEIK KHHHH 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.241 175.510 -0.448 0.000 1.280 2 N CA 0.000 52.863 53.050 -0.312 0.000 0.885 2 N CB 0.000 38.293 38.487 -0.323 0.000 1.341 3 Y N 0.605 120.807 120.300 -0.163 0.000 2.453 3 Y HA 0.514 5.065 4.550 0.001 0.000 0.247 3 Y C 0.612 176.379 175.900 -0.221 0.000 1.124 3 Y CA -0.617 57.293 58.100 -0.316 0.000 1.243 3 Y CB 0.298 38.502 38.460 -0.427 0.000 1.213 3 Y HN 0.136 nan 8.280 nan 0.000 0.523 15 I N 3.127 123.682 120.570 -0.025 0.000 2.474 15 I HA 0.259 4.430 4.170 0.001 0.000 0.287 15 I C 0.703 176.816 176.117 -0.005 0.000 1.048 15 I CA 0.205 61.499 61.300 -0.009 0.000 1.383 15 I CB 0.497 38.475 38.000 -0.037 0.000 1.412 15 I HN 0.737 nan 8.210 nan 0.000 0.531 16 H N 5.480 124.521 119.070 -0.049 0.000 2.629 16 H HA 0.084 4.640 4.556 0.001 0.000 0.357 16 H C 0.692 175.986 175.328 -0.056 0.000 1.121 16 H CA 0.478 56.487 56.048 -0.065 0.000 1.406 16 H CB 1.307 31.048 29.762 -0.036 0.000 1.456 16 H HN 0.781 nan 8.280 nan 0.000 0.579 17 T N 4.429 118.654 114.554 -0.548 0.000 2.684 17 T HA -0.139 4.212 4.350 0.001 0.000 0.267 17 T C 2.225 176.955 174.700 0.050 0.000 1.036 17 T CA 1.248 63.240 62.100 -0.179 0.000 1.148 17 T CB 0.055 68.749 68.868 -0.289 0.000 0.863 17 T HN 0.520 nan 8.240 nan 0.000 0.436 18 M N 0.477 120.095 119.600 0.030 0.000 2.254 18 M HA 0.043 4.524 4.480 0.001 0.000 0.265 18 M C 2.746 179.157 176.300 0.185 0.000 1.066 18 M CA 0.646 56.026 55.300 0.133 0.000 1.123 18 M CB -1.664 30.942 32.600 0.011 0.000 1.388 18 M HN 0.398 nan 8.290 nan 0.000 0.425 19 c N 0.371 119.106 118.600 0.225 0.000 2.457 19 c HA -0.155 4.416 4.570 0.001 0.000 0.278 19 c C 2.859 176.972 174.090 0.039 0.000 1.309 19 c CA 1.149 57.562 56.329 0.140 0.000 1.735 19 c CB -0.728 41.872 42.510 0.150 0.000 1.992 19 c HN 0.628 nan 8.230 nan 0.000 0.493 20 Q N -0.813 118.974 119.800 -0.021 0.000 1.961 20 Q HA -0.034 4.307 4.340 0.001 0.000 0.197 20 Q C -0.178 175.671 176.000 -0.251 0.000 0.977 20 Q CA 1.194 56.870 55.803 -0.212 0.000 0.830 20 Q CB -0.247 28.250 28.738 -0.403 0.000 0.896 20 Q HN 0.734 nan 8.270 nan 0.000 0.437 21 Y N 1.347 121.673 120.300 0.044 0.000 2.613 21 Y HA 0.103 4.653 4.550 0.001 0.000 0.354 21 Y C 0.909 176.833 175.900 0.040 0.000 1.063 21 Y CA 0.269 58.396 58.100 0.045 0.000 1.384 21 Y CB 0.692 39.189 38.460 0.062 0.000 1.199 21 Y HN 0.258 nan 8.280 nan 0.000 0.517 22 T N -2.524 112.104 114.554 0.123 0.000 3.086 22 T HA 0.087 4.437 4.350 0.001 0.000 0.250 22 T C 0.620 175.372 174.700 0.088 0.000 1.074 22 T CA -0.160 61.997 62.100 0.096 0.000 0.988 22 T CB 0.140 69.043 68.868 0.060 0.000 0.988 22 T HN 0.388 nan 8.240 nan 0.000 0.530 23 S N 2.389 118.148 115.700 0.098 0.000 2.489 23 S HA 0.475 4.946 4.470 0.001 0.000 0.291 23 S C -1.581 173.050 174.600 0.052 0.000 1.151 23 S CA -1.675 56.566 58.200 0.068 0.000 1.082 23 S CB 1.595 64.830 63.200 0.059 0.000 1.019 23 S HN 0.108 nan 8.310 nan 0.000 0.492 24 P HA 0.056 nan 4.420 nan 0.000 0.231 24 P C 0.550 177.835 177.300 -0.024 0.000 1.168 24 P CA 0.427 63.535 63.100 0.013 0.000 0.779 24 P CB -0.462 31.253 31.700 0.026 0.000 0.844 25 T N -0.190 114.352 114.554 -0.020 0.000 2.869 25 T HA 0.359 4.710 4.350 0.001 0.000 0.295 25 T C -2.329 172.294 174.700 -0.128 0.000 0.987 25 T CA -1.801 60.266 62.100 -0.055 0.000 1.109 25 T CB 0.624 69.493 68.868 0.001 0.000 0.932 25 T HN -0.050 nan 8.240 nan 0.000 0.518 26 P HA 0.338 nan 4.420 nan 0.000 0.274 26 P C 0.564 177.712 177.300 -0.252 0.000 1.237 26 P CA -0.235 62.652 63.100 -0.355 0.000 0.793 26 P CB 0.423 31.727 31.700 -0.660 0.000 0.977 27 G N 1.110 109.771 108.800 -0.232 0.000 2.580 27 G HA2 0.302 4.263 3.960 0.001 0.000 0.278 27 G HA3 0.302 4.263 3.960 0.001 0.000 0.278 27 G C -1.489 173.323 174.900 -0.147 0.000 1.212 27 G CA -1.161 43.852 45.100 -0.144 0.000 0.939 27 G HN 0.344 nan 8.290 nan 0.000 0.513 28 P HA -0.085 nan 4.420 nan 0.000 0.226 28 P C 1.416 178.650 177.300 -0.110 0.000 1.153 28 P CA 0.868 63.930 63.100 -0.063 0.000 0.777 28 P CB 0.198 31.882 31.700 -0.027 0.000 0.794 29 M N -1.080 118.412 119.600 -0.180 0.000 2.628 29 M HA 0.041 4.522 4.480 0.001 0.000 0.232 29 M C 0.490 176.476 176.300 -0.523 0.000 1.128 29 M CA 0.488 55.631 55.300 -0.263 0.000 1.040 29 M CB -0.260 32.192 32.600 -0.247 0.000 1.608 29 M HN -0.106 nan 8.290 nan 0.000 0.507 30 c N 0.771 119.079 118.600 -0.486 0.000 2.780 30 c HA 0.258 4.829 4.570 0.001 0.000 0.287 30 c C 1.210 175.195 174.090 -0.175 0.000 1.288 30 c CA -0.984 54.942 56.329 -0.672 0.000 1.713 30 c CB -1.879 40.375 42.510 -0.427 0.000 1.955 30 c HN 0.611 nan 8.230 nan 0.000 0.613 31 L N 1.230 122.413 121.223 -0.067 0.000 6.012 31 L HA -0.268 4.073 4.340 0.001 0.000 0.053 31 L C 0.959 177.933 176.870 0.175 0.000 1.922 31 L CA 2.310 57.205 54.840 0.091 0.000 1.822 31 L CB -1.406 40.751 42.059 0.165 0.000 2.570 31 L HN 0.411 nan 8.230 nan 0.000 0.949 32 E N 0.272 120.570 120.200 0.164 0.000 2.070 32 E HA 0.460 4.811 4.350 0.001 0.000 0.282 32 E C -0.643 176.052 176.600 0.157 0.000 1.104 32 E CA 0.103 56.562 56.400 0.099 0.000 0.876 32 E CB -0.342 29.384 29.700 0.044 0.000 1.055 32 E HN 0.519 nan 8.360 nan 0.000 0.401 33 Y N 0.158 120.513 120.300 0.092 0.000 2.519 33 Y HA 0.814 5.364 4.550 0.001 0.000 0.324 33 Y C 0.450 176.397 175.900 0.078 0.000 1.214 33 Y CA -0.772 57.400 58.100 0.121 0.000 1.260 33 Y CB 1.625 40.135 38.460 0.084 0.000 1.311 33 Y HN 0.569 nan 8.280 nan 0.000 0.505 34 S N -0.409 115.455 115.700 0.272 0.000 2.636 34 S HA 0.326 4.797 4.470 0.001 0.000 0.268 34 S C -0.805 173.895 174.600 0.167 0.000 1.159 34 S CA -0.778 57.507 58.200 0.141 0.000 0.815 34 S CB 1.027 64.260 63.200 0.056 0.000 1.130 34 S HN 1.203 nan 8.310 nan 0.000 0.471 35 N N -0.140 118.618 118.700 0.096 0.000 2.705 35 N HA -0.143 4.598 4.740 0.001 0.000 0.255 35 N C -0.446 175.065 175.510 0.001 0.000 1.008 35 N CA 0.758 53.838 53.050 0.051 0.000 0.742 35 N CB -1.543 36.983 38.487 0.065 0.000 0.906 35 N HN 0.816 nan 8.380 nan 0.000 0.541 36 V N 0.387 120.312 119.914 0.020 0.000 2.655 36 V HA 0.538 4.659 4.120 0.001 0.000 0.300 36 V C 1.798 177.793 176.094 -0.165 0.000 1.044 36 V CA 0.750 63.011 62.300 -0.065 0.000 1.095 36 V CB 0.565 32.382 31.823 -0.010 0.000 0.952 36 V HN 0.861 nan 8.190 nan 0.000 0.485 37 G N 4.285 112.886 108.800 -0.333 0.000 2.645 37 G HA2 -0.209 3.751 3.960 0.001 0.000 0.246 37 G HA3 -0.209 3.751 3.960 0.001 0.000 0.246 37 G C -0.852 173.647 174.900 -0.669 0.000 1.322 37 G CA 0.178 45.019 45.100 -0.432 0.000 0.898 37 G HN 0.713 nan 8.290 nan 0.000 0.573 38 F N -0.023 119.952 119.950 0.042 0.000 2.599 38 F HA 0.644 5.172 4.527 0.001 0.000 0.311 38 F C 1.007 176.785 175.800 -0.037 0.000 1.076 38 F CA -0.026 57.975 58.000 0.002 0.000 0.937 38 F CB 1.986 40.965 39.000 -0.036 0.000 1.282 38 F HN 0.854 nan 8.300 nan 0.000 0.460 39 T N -2.599 112.052 114.554 0.162 0.000 2.813 39 T HA 0.131 4.481 4.350 0.001 0.000 0.297 39 T C 0.583 175.272 174.700 -0.018 0.000 1.036 39 T CA -0.559 61.574 62.100 0.055 0.000 1.044 39 T CB 0.805 69.695 68.868 0.036 0.000 0.993 39 T HN 0.523 nan 8.240 nan 0.000 0.535 40 D N 0.936 121.292 120.400 -0.073 0.000 2.178 40 D HA -0.039 4.602 4.640 0.001 0.000 0.202 40 D C 2.382 178.587 176.300 -0.159 0.000 0.974 40 D CA 1.411 55.314 54.000 -0.162 0.000 0.841 40 D CB -0.680 40.044 40.800 -0.125 0.000 0.953 40 D HN 0.752 nan 8.370 nan 0.000 0.478 41 A N 1.372 124.139 122.820 -0.088 0.000 1.892 41 A HA -0.264 4.056 4.320 0.001 0.000 0.218 41 A C 2.078 179.609 177.584 -0.088 0.000 1.188 41 A CA 1.763 53.758 52.037 -0.071 0.000 0.631 41 A CB -0.620 18.360 19.000 -0.033 0.000 0.822 41 A HN 0.233 nan 8.150 nan 0.000 0.447 42 E N -0.526 119.631 120.200 -0.072 0.000 2.152 42 E HA -0.132 4.219 4.350 0.001 0.000 0.192 42 E C 2.053 178.486 176.600 -0.279 0.000 0.983 42 E CA 1.113 57.467 56.400 -0.076 0.000 0.818 42 E CB -0.090 29.678 29.700 0.113 0.000 0.758 42 E HN 0.612 nan 8.360 nan 0.000 0.467 43 K N 0.725 120.862 120.400 -0.438 0.000 2.057 43 K HA -0.137 4.184 4.320 0.001 0.000 0.206 43 K C 1.569 177.918 176.600 -0.418 0.000 1.050 43 K CA 1.362 57.184 56.287 -0.775 0.000 0.935 43 K CB 0.035 31.773 32.500 -1.270 0.000 0.715 43 K HN 0.050 nan 8.250 nan 0.000 0.439 44 D N 0.846 121.084 120.400 -0.271 0.000 2.144 44 D HA -0.107 4.534 4.640 0.001 0.000 0.200 44 D C 1.864 178.125 176.300 -0.066 0.000 0.978 44 D CA 1.161 55.084 54.000 -0.128 0.000 0.833 44 D CB -0.283 40.457 40.800 -0.099 0.000 0.961 44 D HN 0.172 nan 8.370 nan 0.000 0.470 45 A N 1.010 123.782 122.820 -0.080 0.000 1.892 45 A HA -0.210 4.111 4.320 0.001 0.000 0.218 45 A C 2.367 179.951 177.584 -0.000 0.000 1.188 45 A CA 1.243 53.256 52.037 -0.040 0.000 0.631 45 A CB -0.817 18.157 19.000 -0.042 0.000 0.822 45 A HN 0.218 nan 8.150 nan 0.000 0.447 46 I N -0.684 119.883 120.570 -0.006 0.000 2.202 46 I HA -0.192 3.978 4.170 0.001 0.000 0.242 46 I C 2.386 178.670 176.117 0.279 0.000 1.091 46 I CA 1.204 62.581 61.300 0.129 0.000 1.368 46 I CB -0.397 37.658 38.000 0.091 0.000 1.058 46 I HN 0.173 nan 8.210 nan 0.000 0.410 47 V N 1.300 121.323 119.914 0.182 0.000 2.295 47 V HA -0.271 3.849 4.120 0.001 0.000 0.246 47 V C 2.172 178.364 176.094 0.163 0.000 1.049 47 V CA 1.910 64.320 62.300 0.184 0.000 1.024 47 V CB -0.937 30.977 31.823 0.150 0.000 0.648 47 V HN 0.445 nan 8.190 nan 0.000 0.447 48 N N 0.116 118.872 118.700 0.093 0.000 2.104 48 N HA -0.175 4.566 4.740 0.001 0.000 0.190 48 N C 1.870 177.415 175.510 0.058 0.000 1.024 48 N CA 1.177 54.263 53.050 0.059 0.000 0.853 48 N CB -0.355 38.144 38.487 0.021 0.000 1.008 48 N HN 0.338 nan 8.380 nan 0.000 0.424 49 K N 0.716 121.153 120.400 0.062 0.000 2.057 49 K HA -0.102 4.218 4.320 0.001 0.000 0.207 49 K C 1.873 178.470 176.600 -0.005 0.000 1.049 49 K CA 1.205 57.489 56.287 -0.004 0.000 0.931 49 K CB -0.493 31.978 32.500 -0.048 0.000 0.714 49 K HN 0.384 nan 8.250 nan 0.000 0.440 50 H N 0.409 119.520 119.070 0.069 0.000 2.353 50 H HA -0.028 4.529 4.556 0.001 0.000 0.300 50 H C 1.861 177.223 175.328 0.057 0.000 1.090 50 H CA 1.739 57.851 56.048 0.106 0.000 1.327 50 H CB 0.057 29.924 29.762 0.175 0.000 1.383 50 H HN 0.239 nan 8.280 nan 0.000 0.508 51 N N 0.643 119.444 118.700 0.168 0.000 2.142 51 N HA -0.125 4.616 4.740 0.001 0.000 0.186 51 N C 1.697 177.225 175.510 0.030 0.000 1.023 51 N CA 1.012 54.114 53.050 0.086 0.000 0.852 51 N CB -0.230 38.298 38.487 0.069 0.000 0.998 51 N HN 0.524 nan 8.380 nan 0.000 0.424 52 E N 0.848 121.052 120.200 0.006 0.000 2.049 52 E HA -0.148 4.203 4.350 0.001 0.000 0.198 52 E C 2.090 178.646 176.600 -0.074 0.000 1.007 52 E CA 0.934 57.313 56.400 -0.036 0.000 0.809 52 E CB -0.194 29.473 29.700 -0.055 0.000 0.749 52 E HN 0.265 nan 8.360 nan 0.000 0.450 53 L N 0.307 121.454 121.223 -0.126 0.000 2.017 53 L HA -0.211 4.129 4.340 0.001 0.000 0.208 53 L C 2.647 179.499 176.870 -0.030 0.000 1.073 53 L CA 1.297 56.001 54.840 -0.227 0.000 0.745 53 L CB -0.377 41.464 42.059 -0.363 0.000 0.894 53 L HN 0.060 nan 8.230 nan 0.000 0.432 54 R N -0.273 120.238 120.500 0.020 0.000 2.080 54 R HA -0.246 4.095 4.340 0.001 0.000 0.236 54 R C 2.689 178.976 176.300 -0.020 0.000 1.137 54 R CA 2.158 58.268 56.100 0.017 0.000 0.943 54 R CB -0.815 29.503 30.300 0.029 0.000 0.846 54 R HN 0.488 nan 8.270 nan 0.000 0.431 55 Q N 1.467 121.258 119.800 -0.015 0.000 2.135 55 Q HA -0.220 4.121 4.340 0.001 0.000 0.204 55 Q C 1.959 177.950 176.000 -0.015 0.000 0.981 55 Q CA 1.964 57.755 55.803 -0.021 0.000 0.856 55 Q CB -0.740 27.991 28.738 -0.011 0.000 0.902 55 Q HN 0.507 nan 8.270 nan 0.000 0.425 56 R N -0.439 120.057 120.500 -0.005 0.000 2.082 56 R HA -0.112 4.228 4.340 0.001 0.000 0.234 56 R C 2.261 178.590 176.300 0.049 0.000 1.136 56 R CA 1.969 58.081 56.100 0.020 0.000 0.935 56 R CB -0.684 29.626 30.300 0.016 0.000 0.842 56 R HN 0.371 nan 8.270 nan 0.000 0.430 57 V N 1.391 121.354 119.914 0.082 0.000 2.343 57 V HA -0.217 3.904 4.120 0.001 0.000 0.247 57 V C 2.592 178.641 176.094 -0.076 0.000 1.051 57 V CA 1.905 64.246 62.300 0.068 0.000 1.036 57 V CB -0.852 31.038 31.823 0.112 0.000 0.654 57 V HN 0.621 nan 8.190 nan 0.000 0.451 58 A N 0.672 123.409 122.820 -0.137 0.000 1.972 58 A HA -0.184 4.137 4.320 0.001 0.000 0.219 58 A C 2.365 179.905 177.584 -0.074 0.000 1.169 58 A CA 2.070 53.998 52.037 -0.182 0.000 0.635 58 A CB -0.595 18.317 19.000 -0.148 0.000 0.810 58 A HN 0.705 nan 8.150 nan 0.000 0.446 59 S N -1.648 114.036 115.700 -0.027 0.000 2.631 59 S HA 0.380 4.850 4.470 0.001 0.000 0.217 59 S C 1.264 175.879 174.600 0.025 0.000 0.958 59 S CA 0.939 59.141 58.200 0.004 0.000 0.920 59 S CB -0.521 62.684 63.200 0.008 0.000 0.776 59 S HN 1.941 nan 8.310 nan 0.000 0.517 60 G N 0.330 109.148 108.800 0.031 0.000 2.176 60 G HA2 -0.264 3.696 3.960 0.001 0.000 0.252 60 G HA3 -0.264 3.696 3.960 0.001 0.000 0.252 60 G C 0.667 175.597 174.900 0.050 0.000 1.024 60 G CA 0.577 45.708 45.100 0.051 0.000 0.755 60 G HN 1.034 nan 8.290 nan 0.000 0.507 61 K N -0.731 119.701 120.400 0.053 0.000 2.308 61 K HA 0.536 4.857 4.320 0.001 0.000 0.197 61 K C 0.962 177.604 176.600 0.070 0.000 1.049 61 K CA 1.386 57.704 56.287 0.052 0.000 0.991 61 K CB 0.041 32.566 32.500 0.041 0.000 0.836 61 K HN 0.623 nan 8.250 nan 0.000 0.500 62 E N 0.091 120.353 120.200 0.103 0.000 2.299 62 E HA 0.244 4.594 4.350 0.001 0.000 0.272 62 E C 0.345 176.997 176.600 0.087 0.000 1.043 62 E CA 0.039 56.516 56.400 0.128 0.000 0.895 62 E CB 0.932 30.757 29.700 0.209 0.000 1.011 62 E HN 0.347 nan 8.360 nan 0.000 0.432 63 M N 3.482 123.118 119.600 0.060 0.000 2.313 63 M HA 0.227 4.707 4.480 0.001 0.000 0.273 63 M C 0.016 176.326 176.300 0.016 0.000 1.049 63 M CA -0.056 55.265 55.300 0.035 0.000 1.004 63 M CB 0.398 33.013 32.600 0.025 0.000 1.461 63 M HN 0.297 nan 8.290 nan 0.000 0.514 64 R N -0.034 120.472 120.500 0.010 0.000 2.549 64 R HA 0.734 5.074 4.340 0.001 0.000 0.267 64 R C -0.206 176.080 176.300 -0.023 0.000 1.045 64 R CA -0.124 55.965 56.100 -0.017 0.000 1.115 64 R CB 1.144 31.424 30.300 -0.033 0.000 1.121 64 R HN 0.210 nan 8.270 nan 0.000 0.543 65 G N -0.406 108.372 108.800 -0.036 0.000 2.306 65 G HA2 -0.091 3.870 3.960 0.001 0.000 0.340 65 G HA3 -0.091 3.870 3.960 0.001 0.000 0.340 65 G C 0.218 175.064 174.900 -0.090 0.000 1.630 65 G CA -0.672 44.401 45.100 -0.045 0.000 0.937 65 G HN 0.452 nan 8.290 nan 0.000 0.693 66 T N 0.538 115.010 114.554 -0.137 0.000 2.699 66 T HA -0.202 4.149 4.350 0.001 0.000 0.268 66 T C 1.854 176.453 174.700 -0.168 0.000 1.036 66 T CA 2.003 64.012 62.100 -0.151 0.000 1.147 66 T CB -0.081 68.665 68.868 -0.204 0.000 0.862 66 T HN 0.601 nan 8.240 nan 0.000 0.446 67 N N 0.872 119.434 118.700 -0.229 0.000 2.251 67 N HA 0.331 5.072 4.740 0.001 0.000 0.217 67 N C 0.320 175.743 175.510 -0.144 0.000 1.124 67 N CA 0.545 53.472 53.050 -0.206 0.000 0.843 67 N CB 0.112 38.422 38.487 -0.295 0.000 1.024 67 N HN 0.552 nan 8.380 nan 0.000 0.501 68 G N 0.036 108.771 108.800 -0.108 0.000 2.498 68 G HA2 -0.133 3.827 3.960 0.001 0.000 0.651 68 G HA3 -0.133 3.827 3.960 0.001 0.000 0.651 68 G C -3.011 171.863 174.900 -0.042 0.000 1.284 68 G CA -0.793 44.265 45.100 -0.069 0.000 0.950 68 G HN 0.098 nan 8.290 nan 0.000 0.511 69 P HA 0.248 nan 4.420 nan 0.000 0.270 69 P C -0.758 176.574 177.300 0.053 0.000 1.223 69 P CA 0.006 63.115 63.100 0.015 0.000 0.785 69 P CB 0.537 32.240 31.700 0.006 0.000 0.923 70 Q N 1.819 121.683 119.800 0.107 0.000 2.279 70 Q HA 0.334 4.675 4.340 0.001 0.000 0.256 70 Q C -1.905 174.204 176.000 0.182 0.000 0.937 70 Q CA -1.804 54.117 55.803 0.197 0.000 0.933 70 Q CB 0.144 29.040 28.738 0.263 0.000 1.189 70 Q HN 0.405 nan 8.270 nan 0.000 0.417 71 P HA 0.294 nan 4.420 nan 0.000 0.276 71 P C -2.557 174.887 177.300 0.240 0.000 1.244 71 P CA -1.540 61.665 63.100 0.175 0.000 0.801 71 P CB 0.275 32.062 31.700 0.145 0.000 1.006 72 P HA 0.220 nan 4.420 nan 0.000 0.274 72 P C -0.891 176.495 177.300 0.143 0.000 1.246 72 P CA -0.226 62.929 63.100 0.091 0.000 0.795 72 P CB 0.512 32.256 31.700 0.072 0.000 1.006 73 A N 1.504 124.316 122.820 -0.013 0.000 2.317 73 A HA 0.391 4.712 4.320 0.001 0.000 0.327 73 A C 1.342 178.952 177.584 0.044 0.000 1.178 73 A CA -0.661 51.392 52.037 0.028 0.000 0.817 73 A CB 0.586 19.394 19.000 -0.321 0.000 1.189 73 A HN 0.303 nan 8.150 nan 0.000 0.489 74 V N 1.479 121.446 119.914 0.088 0.000 2.287 74 V HA 0.013 4.134 4.120 0.001 0.000 0.248 74 V C 1.571 177.680 176.094 0.024 0.000 1.053 74 V CA 2.719 65.052 62.300 0.054 0.000 1.027 74 V CB -1.099 30.758 31.823 0.056 0.000 0.646 74 V HN 1.096 nan 8.190 nan 0.000 0.447 75 K N -0.588 119.820 120.400 0.013 0.000 2.498 75 K HA 0.815 5.136 4.320 0.001 0.000 0.254 75 K C -1.059 175.519 176.600 -0.037 0.000 0.933 75 K CA -0.462 55.820 56.287 -0.008 0.000 0.806 75 K CB 1.811 34.310 32.500 -0.001 0.000 1.301 75 K HN 0.108 nan 8.250 nan 0.000 0.432 76 M N 3.761 123.334 119.600 -0.046 0.000 2.291 76 M HA 0.312 4.793 4.480 0.001 0.000 0.202 76 M C -2.847 173.434 176.300 -0.033 0.000 0.985 76 M CA -1.592 53.668 55.300 -0.067 0.000 0.993 76 M CB 1.715 34.239 32.600 -0.126 0.000 2.723 76 M HN 0.541 nan 8.290 nan 0.000 0.402 77 P HA 0.252 nan 4.420 nan 0.000 0.275 77 P C -0.774 176.534 177.300 0.012 0.000 1.227 77 P CA -0.072 63.028 63.100 0.001 0.000 0.781 77 P CB 0.553 32.257 31.700 0.006 0.000 0.906 78 N N 1.747 120.458 118.700 0.019 0.000 2.412 78 N HA 0.051 4.791 4.740 0.001 0.000 0.254 78 N C 0.263 175.797 175.510 0.039 0.000 1.232 78 N CA 0.162 53.233 53.050 0.033 0.000 0.880 78 N CB 0.208 38.715 38.487 0.033 0.000 1.076 78 N HN 0.381 nan 8.380 nan 0.000 0.458 79 L N 1.359 122.614 121.223 0.053 0.000 2.397 79 L HA 0.196 4.537 4.340 0.001 0.000 0.271 79 L C 1.196 178.096 176.870 0.050 0.000 1.148 79 L CA -0.299 54.565 54.840 0.040 0.000 0.825 79 L CB 0.485 42.564 42.059 0.034 0.000 1.117 79 L HN 0.563 nan 8.230 nan 0.000 0.456 80 T N -1.246 113.334 114.554 0.043 0.000 2.888 80 T HA 0.231 4.581 4.350 0.001 0.000 0.284 80 T C -0.399 174.358 174.700 0.094 0.000 1.017 80 T CA -0.767 61.382 62.100 0.082 0.000 1.022 80 T CB 1.735 70.647 68.868 0.074 0.000 1.013 80 T HN 0.548 nan 8.240 nan 0.000 0.465 81 W N 3.399 124.678 121.300 -0.035 0.000 2.216 81 W HA 0.309 4.970 4.660 0.001 0.000 0.326 81 W C -0.846 175.663 176.519 -0.018 0.000 1.319 81 W CA 0.173 57.489 57.345 -0.048 0.000 1.213 81 W CB 0.528 29.959 29.460 -0.048 0.000 1.171 81 W HN 0.815 nan 8.180 nan 0.000 0.557 82 D N 8.212 128.291 120.400 -0.535 0.000 2.549 82 D HA 0.148 4.789 4.640 0.001 0.000 0.251 82 D C -1.633 174.447 176.300 -0.368 0.000 1.153 82 D CA -1.715 52.119 54.000 -0.277 0.000 0.861 82 D CB 2.595 43.295 40.800 -0.167 0.000 1.207 82 D HN 0.088 nan 8.370 nan 0.000 0.543 83 P HA -0.101 nan 4.420 nan 0.000 0.219 83 P C 1.138 178.453 177.300 0.025 0.000 1.150 83 P CA 0.690 63.841 63.100 0.086 0.000 0.814 83 P CB 0.743 32.559 31.700 0.193 0.000 0.787 84 E N 0.362 120.570 120.200 0.014 0.000 2.017 84 E HA -0.137 4.214 4.350 0.001 0.000 0.193 84 E C 2.217 178.820 176.600 0.004 0.000 0.997 84 E CA 1.002 57.428 56.400 0.044 0.000 0.804 84 E CB -0.483 29.254 29.700 0.062 0.000 0.757 84 E HN 0.125 nan 8.360 nan 0.000 0.448 85 L N 0.485 121.675 121.223 -0.056 0.000 2.042 85 L HA -0.227 4.113 4.340 0.001 0.000 0.210 85 L C 2.734 179.506 176.870 -0.165 0.000 1.076 85 L CA 1.145 55.920 54.840 -0.109 0.000 0.749 85 L CB -0.670 41.286 42.059 -0.172 0.000 0.893 85 L HN 0.243 nan 8.230 nan 0.000 0.432 86 A N 0.528 123.206 122.820 -0.238 0.000 1.865 86 A HA -0.253 4.067 4.320 0.001 0.000 0.217 86 A C 2.448 180.040 177.584 0.013 0.000 1.191 86 A CA 2.590 54.532 52.037 -0.159 0.000 0.623 86 A CB -1.078 17.875 19.000 -0.080 0.000 0.826 86 A HN 0.542 nan 8.150 nan 0.000 0.444 87 T N -1.854 112.724 114.554 0.040 0.000 2.915 87 T HA -0.002 4.348 4.350 0.001 0.000 0.269 87 T C 1.779 176.491 174.700 0.021 0.000 1.071 87 T CA 1.374 63.508 62.100 0.058 0.000 1.132 87 T CB -0.511 68.405 68.868 0.080 0.000 0.878 87 T HN 0.361 nan 8.240 nan 0.000 0.479 88 I N 1.472 122.035 120.570 -0.012 0.000 2.353 88 I HA 0.013 4.183 4.170 0.001 0.000 0.248 88 I C 3.177 179.280 176.117 -0.025 0.000 1.119 88 I CA 0.912 62.180 61.300 -0.052 0.000 1.417 88 I CB -0.552 37.389 38.000 -0.098 0.000 1.078 88 I HN 0.337 nan 8.210 nan 0.000 0.421 89 A N 0.367 123.173 122.820 -0.023 0.000 1.877 89 A HA -0.283 4.037 4.320 0.001 0.000 0.216 89 A C 2.243 179.834 177.584 0.011 0.000 1.186 89 A CA 1.878 53.920 52.037 0.008 0.000 0.620 89 A CB -0.615 18.368 19.000 -0.027 0.000 0.822 89 A HN 0.382 nan 8.150 nan 0.000 0.443 90 Q N -0.233 119.571 119.800 0.006 0.000 2.167 90 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 90 Q C 2.086 178.047 176.000 -0.065 0.000 0.970 90 Q CA 1.941 57.724 55.803 -0.033 0.000 0.855 90 Q CB -0.283 28.458 28.738 0.006 0.000 0.911 90 Q HN 0.642 nan 8.270 nan 0.000 0.438 91 R N -0.955 119.533 120.500 -0.021 0.000 2.075 91 R HA -0.129 4.212 4.340 0.001 0.000 0.232 91 R C 2.115 178.389 176.300 -0.043 0.000 1.126 91 R CA 1.605 57.690 56.100 -0.025 0.000 0.963 91 R CB -0.728 29.585 30.300 0.023 0.000 0.858 91 R HN 0.591 nan 8.270 nan 0.000 0.435 92 W N 0.761 121.937 121.300 -0.206 0.000 2.388 92 W HA -0.143 4.518 4.660 0.001 0.000 0.294 92 W C 1.607 177.996 176.519 -0.216 0.000 1.212 92 W CA 1.095 58.297 57.345 -0.238 0.000 1.271 92 W CB -0.132 29.226 29.460 -0.169 0.000 1.126 92 W HN 0.281 nan 8.180 nan 0.000 0.535 93 A N 1.296 123.893 122.820 -0.371 0.000 1.940 93 A HA -0.272 4.049 4.320 0.001 0.000 0.219 93 A C 1.471 178.824 177.584 -0.384 0.000 1.176 93 A CA 1.912 53.601 52.037 -0.580 0.000 0.631 93 A CB -1.129 17.586 19.000 -0.474 0.000 0.814 93 A HN 0.364 nan 8.150 nan 0.000 0.446 94 N N 0.055 118.563 118.700 -0.321 0.000 2.609 94 N HA -0.058 4.683 4.740 0.001 0.000 0.190 94 N C 1.109 176.392 175.510 -0.378 0.000 1.157 94 N CA 0.666 53.529 53.050 -0.310 0.000 0.918 94 N CB 0.007 38.340 38.487 -0.255 0.000 0.978 94 N HN 0.484 nan 8.380 nan 0.000 0.448 95 Q N -0.980 118.525 119.800 -0.492 0.000 2.319 95 Q HA 0.204 4.545 4.340 0.001 0.000 0.209 95 Q C 0.405 176.102 176.000 -0.506 0.000 0.884 95 Q CA -0.045 55.425 55.803 -0.554 0.000 0.938 95 Q CB -0.284 27.965 28.738 -0.814 0.000 1.098 95 Q HN 0.230 nan 8.270 nan 0.000 0.517 96 c N 2.597 120.954 118.600 -0.406 0.000 4.114 96 c HA -0.121 4.450 4.570 0.001 0.000 0.300 96 c C 0.704 174.507 174.090 -0.479 0.000 1.423 96 c CA 1.159 57.230 56.329 -0.430 0.000 2.034 96 c CB -2.978 39.015 42.510 -0.862 0.000 1.299 96 c HN 0.538 nan 8.230 nan 0.000 0.727 97 T N -3.604 110.654 114.554 -0.493 0.000 2.864 97 T HA 0.577 4.928 4.350 0.001 0.000 0.310 97 T C -0.214 174.306 174.700 -0.299 0.000 1.040 97 T CA 0.218 62.116 62.100 -0.336 0.000 0.977 97 T CB 0.752 69.504 68.868 -0.193 0.000 0.976 97 T HN 1.321 nan 8.240 nan 0.000 0.459 98 F N 0.605 120.377 119.950 -0.296 0.000 2.556 98 F HA 0.685 5.213 4.527 0.001 0.000 0.344 98 F C 0.538 176.343 175.800 0.009 0.000 1.255 98 F CA -0.267 57.583 58.000 -0.250 0.000 1.091 98 F CB -1.595 37.252 39.000 -0.255 0.000 1.325 98 F HN 1.385 nan 8.300 nan 0.000 0.627 99 E N 0.557 120.866 120.200 0.181 0.000 2.417 99 E HA 0.462 4.813 4.350 0.001 0.000 0.280 99 E C -1.236 175.601 176.600 0.395 0.000 1.112 99 E CA -0.669 55.866 56.400 0.225 0.000 0.863 99 E CB 0.457 nan 29.700 nan 0.000 1.346 99 E HN 0.813 nan 8.360 nan 0.000 0.443 100 H N 1.755 121.004 119.070 0.299 0.000 2.683 100 H HA 0.286 4.843 4.556 0.001 0.000 0.339 100 H C -0.281 174.933 175.328 -0.190 0.000 1.081 100 H CA 0.466 56.590 56.048 0.127 0.000 1.432 100 H CB 0.953 30.721 29.762 0.010 0.000 1.462 100 H HN 0.780 nan 8.280 nan 0.000 0.557 101 D N 1.138 121.120 120.400 -0.696 0.000 2.361 101 D HA 0.065 4.706 4.640 0.001 0.000 0.239 101 D C 1.111 177.103 176.300 -0.513 0.000 1.200 101 D CA -0.279 53.007 54.000 -1.190 0.000 0.915 101 D CB 0.639 40.360 40.800 -1.798 0.000 1.170 101 D HN 0.458 nan 8.370 nan 0.000 0.444 102 A N 0.593 123.169 122.820 -0.407 0.000 1.902 102 A HA 0.049 4.370 4.320 0.001 0.000 0.217 102 A C 1.158 178.621 177.584 -0.202 0.000 1.181 102 A CA 1.276 53.182 52.037 -0.219 0.000 0.623 102 A CB -0.326 18.584 19.000 -0.150 0.000 0.818 102 A HN 0.750 nan 8.150 nan 0.000 0.443 103 C N -1.399 117.748 119.300 -0.254 0.000 3.171 103 C HA 0.682 5.143 4.460 0.001 0.000 0.336 103 C C 0.283 175.064 174.990 -0.349 0.000 1.198 103 C CA -0.319 58.578 59.018 -0.202 0.000 1.319 103 C CB 1.497 29.198 27.740 -0.064 0.000 1.682 103 C HN 0.639 nan 8.230 nan 0.000 0.497 104 R N 2.410 122.765 120.500 -0.242 0.000 2.569 104 R HA 0.280 4.621 4.340 0.001 0.000 0.422 104 R C -0.519 175.816 176.300 0.060 0.000 0.980 104 R CA -0.407 55.518 56.100 -0.292 0.000 1.164 104 R CB -0.478 29.678 30.300 -0.240 0.000 1.520 104 R HN 0.630 nan 8.270 nan 0.000 0.567 105 N N 1.490 120.301 118.700 0.186 0.000 2.354 105 N HA 0.204 4.945 4.740 0.001 0.000 0.246 105 N C 0.227 175.856 175.510 0.198 0.000 1.285 105 N CA -0.055 53.096 53.050 0.168 0.000 0.925 105 N CB 1.155 39.709 38.487 0.110 0.000 1.174 105 N HN 0.222 nan 8.380 nan 0.000 0.478 106 V N -4.482 115.495 119.914 0.106 0.000 3.141 106 V HA 0.726 4.847 4.120 0.001 0.000 0.312 106 V C 1.355 177.382 176.094 -0.111 0.000 1.157 106 V CA -0.341 61.984 62.300 0.041 0.000 1.041 106 V CB 0.756 32.555 31.823 -0.039 0.000 1.071 106 V HN 0.655 nan 8.190 nan 0.000 0.441 107 E N 0.227 120.332 120.200 -0.159 0.000 2.130 107 E HA -0.214 4.137 4.350 0.001 0.000 0.196 107 E C 1.929 178.377 176.600 -0.253 0.000 0.998 107 E CA 2.235 58.524 56.400 -0.186 0.000 0.806 107 E CB -0.604 28.985 29.700 -0.185 0.000 0.738 107 E HN 0.832 nan 8.360 nan 0.000 0.459 108 R N -1.598 118.613 120.500 -0.482 0.000 2.090 108 R HA 0.192 4.532 4.340 0.001 0.000 0.228 108 R C -0.031 175.981 176.300 -0.479 0.000 1.110 108 R CA 1.198 56.911 56.100 -0.646 0.000 0.973 108 R CB 0.017 29.628 30.300 -1.149 0.000 0.869 108 R HN 0.564 nan 8.270 nan 0.000 0.440 109 F N -3.543 116.404 119.950 -0.005 0.000 2.770 109 F HA 0.546 5.074 4.527 0.001 0.000 0.313 109 F C -1.133 174.656 175.800 -0.019 0.000 1.154 109 F CA -2.386 55.606 58.000 -0.012 0.000 0.923 109 F CB 0.336 39.328 39.000 -0.013 0.000 1.301 109 F HN -0.219 nan 8.300 nan 0.000 0.449 110 A N 0.891 123.860 122.820 0.247 0.000 2.483 110 A HA 0.604 4.925 4.320 0.001 0.000 0.238 110 A C -0.641 177.020 177.584 0.128 0.000 1.070 110 A CA -0.309 51.800 52.037 0.120 0.000 0.770 110 A CB 0.206 19.213 19.000 0.013 0.000 1.008 110 A HN 0.844 nan 8.150 nan 0.000 0.497 111 V N 1.992 121.943 119.914 0.062 0.000 2.555 111 V HA 0.618 4.739 4.120 0.001 0.000 0.302 111 V C 1.013 177.050 176.094 -0.094 0.000 1.038 111 V CA 0.000 62.308 62.300 0.013 0.000 0.887 111 V CB 1.536 33.397 31.823 0.064 0.000 0.991 111 V HN 1.218 nan 8.190 nan 0.000 0.434 112 G N 2.723 111.446 108.800 -0.129 0.000 2.535 112 G HA2 0.620 4.581 3.960 0.001 0.000 0.303 112 G HA3 0.620 4.581 3.960 0.001 0.000 0.303 112 G C -0.911 173.953 174.900 -0.059 0.000 1.237 112 G CA -0.302 44.687 45.100 -0.185 0.000 0.986 112 G HN 0.649 nan 8.290 nan 0.000 0.494 113 Q N -0.774 118.961 119.800 -0.109 0.000 2.386 113 Q HA 0.311 4.652 4.340 0.001 0.000 0.274 113 Q C -1.774 174.183 176.000 -0.072 0.000 1.011 113 Q CA -0.796 55.016 55.803 0.015 0.000 0.867 113 Q CB 1.752 30.523 28.738 0.056 0.000 1.409 113 Q HN 0.514 nan 8.270 nan 0.000 0.395 114 N N 2.729 121.418 118.700 -0.018 0.000 2.269 114 N HA 0.637 5.378 4.740 0.001 0.000 0.304 114 N C -1.285 174.233 175.510 0.014 0.000 1.072 114 N CA -0.267 52.567 53.050 -0.361 0.000 0.802 114 N CB 1.736 39.529 38.487 -1.157 0.000 1.348 114 N HN 0.532 nan 8.380 nan 0.000 0.484 115 I N 0.806 121.562 120.570 0.310 0.000 2.608 115 I HA 0.763 4.934 4.170 0.001 0.000 0.295 115 I C -0.551 176.030 176.117 0.773 0.000 1.049 115 I CA -0.817 60.775 61.300 0.487 0.000 1.063 115 I CB 1.998 40.138 38.000 0.232 0.000 1.248 115 I HN 0.506 nan 8.210 nan 0.000 0.424 116 A N 4.269 127.501 122.820 0.688 0.000 2.549 116 A HA 0.970 5.290 4.320 0.001 0.000 0.297 116 A C -1.575 176.217 177.584 0.347 0.000 1.061 116 A CA -0.523 51.791 52.037 0.461 0.000 0.690 116 A CB 1.942 21.092 19.000 0.251 0.000 1.287 116 A HN 0.864 nan 8.150 nan 0.000 0.402 117 A N 0.671 123.607 122.820 0.193 0.000 2.488 117 A HA 0.927 5.248 4.320 0.001 0.000 0.298 117 A C -0.388 177.213 177.584 0.029 0.000 1.044 117 A CA 0.150 52.255 52.037 0.113 0.000 0.693 117 A CB 1.372 20.372 19.000 0.000 0.000 1.272 117 A HN 2.285 nan 8.150 nan 0.000 0.402 118 T N -1.335 113.228 114.554 0.015 0.000 2.903 118 T HA 0.773 5.123 4.350 0.001 0.000 0.299 118 T C -0.496 174.135 174.700 -0.116 0.000 1.093 118 T CA -0.554 61.517 62.100 -0.049 0.000 1.002 118 T CB 1.775 70.625 68.868 -0.029 0.000 1.127 118 T HN 0.649 nan 8.240 nan 0.000 0.488 119 S N 1.686 117.256 115.700 -0.217 0.000 2.474 119 S HA 0.669 5.140 4.470 0.001 0.000 0.321 119 S C 0.085 174.431 174.600 -0.424 0.000 1.080 119 S CA -0.668 57.325 58.200 -0.344 0.000 1.106 119 S CB 1.202 64.119 63.200 -0.471 0.000 0.984 119 S HN 0.967 nan 8.310 nan 0.000 0.464 120 S N 3.287 118.801 115.700 -0.309 0.000 2.561 120 S HA 0.859 5.330 4.470 0.001 0.000 0.282 120 S C 0.018 174.541 174.600 -0.128 0.000 1.123 120 S CA -0.266 57.805 58.200 -0.214 0.000 1.011 120 S CB 0.843 63.969 63.200 -0.123 0.000 1.244 120 S HN 0.792 nan 8.310 nan 0.000 0.503 126 S N -0.167 115.368 115.700 -0.274 0.000 2.575 126 S HA 0.685 5.156 4.470 0.001 0.000 0.278 126 S C 0.006 174.431 174.600 -0.291 0.000 1.139 126 S CA 0.294 58.345 58.200 -0.248 0.000 0.954 126 S CB 1.164 64.239 63.200 -0.208 0.000 1.054 126 S HN 1.864 nan 8.310 nan 0.000 0.483 127 T N 0.366 114.847 114.554 -0.123 0.000 2.913 127 T HA 0.536 4.887 4.350 0.001 0.000 0.287 127 T C -2.041 172.684 174.700 0.043 0.000 1.008 127 T CA -1.769 60.311 62.100 -0.033 0.000 1.067 127 T CB 0.682 69.535 68.868 -0.026 0.000 0.996 127 T HN 0.308 nan 8.240 nan 0.000 0.513 128 P HA -0.084 nan 4.420 nan 0.000 0.216 128 P C 1.250 178.515 177.300 -0.058 0.000 1.150 128 P CA 0.909 64.057 63.100 0.080 0.000 0.837 128 P CB -0.079 31.710 31.700 0.148 0.000 0.786 129 N N -0.357 118.320 118.700 -0.039 0.000 2.094 129 N HA -0.183 4.558 4.740 0.001 0.000 0.191 129 N C 1.589 177.034 175.510 -0.109 0.000 1.023 129 N CA 1.291 54.296 53.050 -0.076 0.000 0.857 129 N CB -0.673 37.784 38.487 -0.050 0.000 1.013 129 N HN 0.335 nan 8.380 nan 0.000 0.426 130 E N -0.015 120.130 120.200 -0.092 0.000 2.038 130 E HA -0.135 4.216 4.350 0.001 0.000 0.195 130 E C 1.903 178.406 176.600 -0.162 0.000 1.000 130 E CA 1.162 57.503 56.400 -0.099 0.000 0.803 130 E CB -0.120 29.534 29.700 -0.078 0.000 0.750 130 E HN 0.369 nan 8.360 nan 0.000 0.448 131 M N 0.110 119.577 119.600 -0.221 0.000 2.213 131 M HA -0.141 4.340 4.480 0.001 0.000 0.263 131 M C 2.193 178.015 176.300 -0.797 0.000 1.062 131 M CA 1.174 56.221 55.300 -0.421 0.000 1.105 131 M CB -0.155 32.219 32.600 -0.377 0.000 1.385 131 M HN 0.131 nan 8.290 nan 0.000 0.417 132 I N 0.001 120.190 120.570 -0.635 0.000 2.252 132 I HA -0.274 3.897 4.170 0.001 0.000 0.245 132 I C 2.176 178.222 176.117 -0.118 0.000 1.102 132 I CA 1.119 62.129 61.300 -0.484 0.000 1.385 132 I CB -0.310 37.522 38.000 -0.279 0.000 1.064 132 I HN 0.232 nan 8.210 nan 0.000 0.414 133 L N 0.146 121.308 121.223 -0.103 0.000 2.127 133 L HA -0.232 4.109 4.340 0.001 0.000 0.211 133 L C 2.435 179.367 176.870 0.103 0.000 1.089 133 L CA 1.340 56.194 54.840 0.023 0.000 0.757 133 L CB -0.370 41.678 42.059 -0.018 0.000 0.899 133 L HN 0.276 nan 8.230 nan 0.000 0.434 134 L N -2.193 119.027 121.223 -0.005 0.000 2.156 134 L HA -0.178 4.162 4.340 0.001 0.000 0.208 134 L C 2.417 179.409 176.870 0.203 0.000 1.095 134 L CA 0.788 55.655 54.840 0.045 0.000 0.770 134 L CB -0.510 41.525 42.059 -0.040 0.000 0.914 134 L HN 0.371 nan 8.230 nan 0.000 0.439 135 W N -0.421 120.968 121.300 0.148 0.000 2.354 135 W HA -0.249 4.412 4.660 0.001 0.000 0.315 135 W C 2.630 179.303 176.519 0.256 0.000 1.206 135 W CA 0.884 58.349 57.345 0.199 0.000 1.290 135 W CB -1.343 28.281 29.460 0.273 0.000 1.152 135 W HN 0.158 nan 8.180 nan 0.000 0.489 136 Y N 1.871 122.410 120.300 0.397 0.000 2.274 136 Y HA -0.260 4.291 4.550 0.001 0.000 0.290 136 Y C 2.202 178.214 175.900 0.187 0.000 1.145 136 Y CA 2.109 60.411 58.100 0.338 0.000 1.203 136 Y CB -0.799 37.798 38.460 0.228 0.000 0.984 136 Y HN -0.146 nan 8.280 nan 0.000 0.533 137 N N 0.958 119.784 118.700 0.210 0.000 2.585 137 N HA -0.151 4.590 4.740 0.001 0.000 0.188 137 N C 1.195 176.691 175.510 -0.024 0.000 1.102 137 N CA 1.086 54.177 53.050 0.068 0.000 0.920 137 N CB -0.238 38.311 38.487 0.104 0.000 0.963 137 N HN 0.533 nan 8.380 nan 0.000 0.447 138 E N -0.739 119.470 120.200 0.015 0.000 2.333 138 E HA -0.121 4.229 4.350 0.001 0.000 0.198 138 E C 1.598 178.116 176.600 -0.137 0.000 1.007 138 E CA 0.280 56.695 56.400 0.026 0.000 0.845 138 E CB 0.038 29.842 29.700 0.173 0.000 0.766 138 E HN 0.155 nan 8.360 nan 0.000 0.507 139 V N 1.360 120.963 119.914 -0.518 0.000 2.720 139 V HA -0.272 3.848 4.120 0.001 0.000 0.256 139 V C 1.901 177.831 176.094 -0.274 0.000 1.082 139 V CA 1.634 63.462 62.300 -0.787 0.000 1.101 139 V CB -0.253 30.784 31.823 -1.311 0.000 0.693 139 V HN 0.211 nan 8.190 nan 0.000 0.479 140 K N -0.208 120.095 120.400 -0.162 0.000 2.113 140 K HA -0.186 4.135 4.320 0.001 0.000 0.208 140 K C 1.193 177.785 176.600 -0.013 0.000 1.047 140 K CA 1.795 58.047 56.287 -0.060 0.000 0.928 140 K CB -0.209 32.276 32.500 -0.025 0.000 0.716 140 K HN 0.535 nan 8.250 nan 0.000 0.446 141 D N -0.754 119.666 120.400 0.035 0.000 2.388 141 D HA 0.039 4.680 4.640 0.001 0.000 0.221 141 D C -0.375 176.039 176.300 0.189 0.000 1.133 141 D CA -0.013 54.046 54.000 0.098 0.000 0.831 141 D CB -0.117 40.764 40.800 0.136 0.000 0.962 141 D HN 0.021 nan 8.370 nan 0.000 0.502 142 F N 1.394 121.329 119.950 -0.026 0.000 2.397 142 F HA 0.252 4.780 4.527 0.001 0.000 0.331 142 F C 0.174 175.838 175.800 -0.226 0.000 1.090 142 F CA -0.763 57.252 58.000 0.025 0.000 1.065 142 F CB 1.276 40.291 39.000 0.026 0.000 1.184 142 F HN -0.309 nan 8.300 nan 0.000 0.499 143 D N 4.493 123.919 120.400 -1.623 0.000 2.344 143 D HA 0.153 4.794 4.640 0.001 0.000 0.239 143 D C 0.616 176.109 176.300 -1.346 0.000 1.064 143 D CA -0.277 52.803 54.000 -1.533 0.000 0.829 143 D CB 1.021 40.405 40.800 -2.360 0.000 1.129 143 D HN 0.560 nan 8.370 nan 0.000 0.506 144 N N 3.039 121.375 118.700 -0.607 0.000 2.122 144 N HA -0.258 4.483 4.740 0.001 0.000 0.199 144 N C 1.313 176.643 175.510 -0.301 0.000 1.007 144 N CA 1.403 54.289 53.050 -0.274 0.000 0.892 144 N CB -0.162 38.214 38.487 -0.185 0.000 1.050 144 N HN 0.444 nan 8.380 nan 0.000 0.468 145 R N -0.544 119.682 120.500 -0.456 0.000 2.293 145 R HA -0.047 4.294 4.340 0.001 0.000 0.219 145 R C 1.216 177.454 176.300 -0.103 0.000 1.091 145 R CA 0.551 56.479 56.100 -0.287 0.000 1.004 145 R CB -0.235 29.881 30.300 -0.307 0.000 0.865 145 R HN 0.431 nan 8.270 nan 0.000 0.469 146 W N -0.595 120.588 121.300 -0.194 0.000 3.290 146 W HA 0.252 4.912 4.660 0.000 0.000 0.287 146 W C 1.163 177.767 176.519 0.142 0.000 1.288 146 W CA -0.670 56.635 57.345 -0.066 0.000 1.725 146 W CB -0.434 28.941 29.460 -0.142 0.000 1.103 146 W HN 0.085 nan 8.180 nan 0.000 0.670 147 I N 0.769 121.499 120.570 0.267 0.000 2.233 147 I HA -0.278 3.893 4.170 0.001 0.000 0.243 147 I C 2.650 178.739 176.117 -0.046 0.000 1.093 147 I CA 2.061 63.419 61.300 0.095 0.000 1.380 147 I CB -0.713 37.186 38.000 -0.169 0.000 1.067 147 I HN -0.138 nan 8.210 nan 0.000 0.413 148 S N -0.641 115.040 115.700 -0.032 0.000 2.453 148 S HA -0.033 4.438 4.470 0.001 0.000 0.231 148 S C 0.977 175.586 174.600 0.015 0.000 1.005 148 S CA 0.428 58.599 58.200 -0.048 0.000 0.949 148 S CB -0.217 62.962 63.200 -0.034 0.000 0.774 148 S HN 0.410 nan 8.310 nan 0.000 0.510 149 S N 0.191 115.946 115.700 0.091 0.000 2.720 149 S HA 0.535 5.006 4.470 0.001 0.000 0.278 149 S C -0.982 173.751 174.600 0.221 0.000 1.172 149 S CA -0.831 57.450 58.200 0.136 0.000 1.019 149 S CB 0.351 63.605 63.200 0.089 0.000 1.049 149 S HN 0.252 nan 8.310 nan 0.000 0.483 150 F N 5.480 125.513 119.950 0.138 0.000 2.578 150 F HA 0.430 4.958 4.527 0.002 0.000 0.381 150 F C -2.123 173.705 175.800 0.046 0.000 1.069 150 F CA -1.087 57.011 58.000 0.164 0.000 1.231 150 F CB 0.476 39.645 39.000 0.280 0.000 1.086 150 F HN 0.434 nan 8.300 nan 0.000 0.564 151 P HA 0.191 nan 4.420 nan 0.000 0.272 151 P C -0.084 176.955 177.300 -0.434 0.000 1.230 151 P CA 0.374 63.161 63.100 -0.522 0.000 0.788 151 P CB 0.743 31.962 31.700 -0.800 0.000 0.949 152 S N 0.482 116.039 115.700 -0.240 0.000 2.446 152 S HA -0.047 4.424 4.470 0.001 0.000 0.225 152 S C 0.946 175.442 174.600 -0.173 0.000 1.016 152 S CA 0.504 58.617 58.200 -0.145 0.000 0.943 152 S CB -0.590 62.562 63.200 -0.081 0.000 0.786 152 S HN 0.482 nan 8.310 nan 0.000 0.508 153 D N 1.238 121.496 120.400 -0.236 0.000 2.488 153 D HA 0.062 4.703 4.640 0.001 0.000 0.238 153 D C 0.406 176.584 176.300 -0.205 0.000 1.138 153 D CA 0.113 53.989 54.000 -0.207 0.000 0.873 153 D CB 1.051 41.706 40.800 -0.241 0.000 1.183 153 D HN 0.271 nan 8.370 nan 0.000 0.458 154 D N 2.667 122.993 120.400 -0.124 0.000 2.277 154 D HA -0.097 4.544 4.640 0.001 0.000 0.209 154 D C 1.838 178.095 176.300 -0.071 0.000 0.970 154 D CA 1.508 55.458 54.000 -0.084 0.000 0.874 154 D CB -0.186 40.586 40.800 -0.045 0.000 0.982 154 D HN 0.546 nan 8.370 nan 0.000 0.504 155 N N 0.952 119.608 118.700 -0.073 0.000 2.091 155 N HA -0.206 4.535 4.740 0.001 0.000 0.193 155 N C 2.132 177.597 175.510 -0.076 0.000 1.021 155 N CA 2.029 55.048 53.050 -0.052 0.000 0.862 155 N CB -0.917 37.541 38.487 -0.047 0.000 1.018 155 N HN 0.305 nan 8.380 nan 0.000 0.429 156 I N -0.327 120.133 120.570 -0.184 0.000 2.233 156 I HA -0.075 4.096 4.170 0.001 0.000 0.243 156 I C 2.569 178.580 176.117 -0.177 0.000 1.093 156 I CA 0.878 61.995 61.300 -0.306 0.000 1.380 156 I CB -0.228 37.341 38.000 -0.719 0.000 1.067 156 I HN 0.369 nan 8.210 nan 0.000 0.413 157 L N -0.033 121.100 121.223 -0.150 0.000 2.353 157 L HA -0.181 4.160 4.340 0.001 0.000 0.220 157 L C 2.321 179.239 176.870 0.081 0.000 1.133 157 L CA 1.281 56.127 54.840 0.010 0.000 0.798 157 L CB -0.027 42.046 42.059 0.023 0.000 0.922 157 L HN 0.260 nan 8.230 nan 0.000 0.445 158 M N -0.856 118.779 119.600 0.058 0.000 2.447 158 M HA -0.063 4.418 4.480 0.001 0.000 0.266 158 M C 2.602 178.978 176.300 0.127 0.000 1.120 158 M CA 1.394 56.757 55.300 0.105 0.000 1.166 158 M CB 0.056 32.699 32.600 0.072 0.000 1.349 158 M HN 0.201 nan 8.290 nan 0.000 0.463 159 K N -0.474 119.988 120.400 0.102 0.000 2.097 159 K HA 0.003 4.323 4.320 0.001 0.000 0.205 159 K C 1.408 178.129 176.600 0.202 0.000 1.050 159 K CA 1.827 58.195 56.287 0.134 0.000 0.938 159 K CB -0.699 31.876 32.500 0.126 0.000 0.718 159 K HN 0.301 nan 8.250 nan 0.000 0.442 160 V N -0.719 119.342 119.914 0.246 0.000 3.382 160 V HA 0.199 4.320 4.120 0.001 0.000 0.296 160 V C 2.178 178.490 176.094 0.362 0.000 1.529 160 V CA 0.321 62.839 62.300 0.364 0.000 1.048 160 V CB 0.868 33.032 31.823 0.568 0.000 0.878 160 V HN 0.568 nan 8.190 nan 0.000 0.442 161 G N -0.488 108.485 108.800 0.289 0.000 2.432 161 G HA2 -0.242 3.718 3.960 0.001 0.000 0.219 161 G HA3 -0.242 3.718 3.960 0.001 0.000 0.219 161 G C 1.141 176.059 174.900 0.030 0.000 1.135 161 G CA 1.138 46.355 45.100 0.196 0.000 0.767 161 G HN 0.600 nan 8.290 nan 0.000 0.550 162 H N -1.773 117.305 119.070 0.012 0.000 2.395 162 H HA 0.011 4.567 4.556 0.001 0.000 0.299 162 H C 2.018 177.342 175.328 -0.006 0.000 1.070 162 H CA 1.246 57.230 56.048 -0.106 0.000 1.356 162 H CB -0.318 29.363 29.762 -0.135 0.000 1.401 162 H HN 0.424 nan 8.280 nan 0.000 0.524 163 Y N 1.628 122.006 120.300 0.131 0.000 2.114 163 Y HA -0.271 4.280 4.550 0.001 0.000 0.284 163 Y C 2.656 178.548 175.900 -0.013 0.000 1.143 163 Y CA 2.063 60.193 58.100 0.050 0.000 1.135 163 Y CB -0.824 37.602 38.460 -0.056 0.000 0.980 163 Y HN 0.287 nan 8.280 nan 0.000 0.499 164 T N -1.643 112.798 114.554 -0.189 0.000 2.759 164 T HA -0.273 4.077 4.350 0.001 0.000 0.269 164 T C 1.769 176.363 174.700 -0.178 0.000 1.042 164 T CA 1.598 63.557 62.100 -0.234 0.000 1.140 164 T CB -0.608 68.371 68.868 0.185 0.000 0.864 164 T HN 0.427 nan 8.240 nan 0.000 0.455 165 Q N 1.212 120.829 119.800 -0.306 0.000 2.084 165 Q HA 0.061 4.402 4.340 0.001 0.000 0.202 165 Q C 2.145 177.879 176.000 -0.443 0.000 0.978 165 Q CA 1.434 56.942 55.803 -0.492 0.000 0.844 165 Q CB -0.770 27.519 28.738 -0.749 0.000 0.898 165 Q HN 0.707 nan 8.270 nan 0.000 0.426 166 I N -0.009 120.370 120.570 -0.319 0.000 2.208 166 I HA -0.219 3.951 4.170 0.001 0.000 0.245 166 I C 1.571 177.666 176.117 -0.036 0.000 1.097 166 I CA 1.473 62.732 61.300 -0.069 0.000 1.363 166 I CB -0.183 37.910 38.000 0.155 0.000 1.051 166 I HN 0.234 nan 8.210 nan 0.000 0.413 167 V N -3.372 116.439 119.914 -0.171 0.000 3.331 167 V HA 0.079 4.200 4.120 0.001 0.000 0.332 167 V C 0.400 176.473 176.094 -0.035 0.000 1.341 167 V CA -0.632 61.582 62.300 -0.144 0.000 1.218 167 V CB -0.721 30.908 31.823 -0.324 0.000 1.152 167 V HN 0.337 nan 8.190 nan 0.000 0.445 168 W N 1.721 122.906 121.300 -0.191 0.000 2.585 168 W HA 0.511 5.171 4.660 0.001 0.000 0.337 168 W C 1.213 177.681 176.519 -0.085 0.000 1.226 168 W CA -0.036 57.222 57.345 -0.146 0.000 1.463 168 W CB 1.196 30.511 29.460 -0.241 0.000 1.458 168 W HN 0.434 nan 8.180 nan 0.000 0.458 169 A N 4.974 127.673 122.820 -0.202 0.000 1.915 169 A HA -0.340 3.980 4.320 0.001 0.000 0.220 169 A C 2.071 179.619 177.584 -0.059 0.000 1.198 169 A CA 3.291 55.254 52.037 -0.123 0.000 0.647 169 A CB -0.903 18.025 19.000 -0.120 0.000 0.825 169 A HN 0.626 nan 8.150 nan 0.000 0.456 170 K N -0.770 119.582 120.400 -0.080 0.000 2.283 170 K HA 0.063 4.383 4.320 0.001 0.000 0.202 170 K C 1.068 177.732 176.600 0.107 0.000 1.048 170 K CA 1.480 57.801 56.287 0.056 0.000 0.948 170 K CB -1.404 31.167 32.500 0.119 0.000 0.742 170 K HN 0.498 nan 8.250 nan 0.000 0.458 171 T N 1.668 116.342 114.554 0.200 0.000 2.834 171 T HA 0.251 4.601 4.350 0.001 0.000 0.298 171 T C 1.131 175.837 174.700 0.009 0.000 0.966 171 T CA 0.590 62.721 62.100 0.051 0.000 1.141 171 T CB 1.280 70.185 68.868 0.062 0.000 0.905 171 T HN 0.582 nan 8.240 nan 0.000 0.535 172 T N -1.581 112.939 114.554 -0.057 0.000 3.058 172 T HA 0.458 4.809 4.350 0.001 0.000 0.278 172 T C 0.369 175.045 174.700 -0.041 0.000 0.974 172 T CA -0.410 61.673 62.100 -0.029 0.000 0.893 172 T CB 0.128 68.986 68.868 -0.017 0.000 1.138 172 T HN 0.666 nan 8.240 nan 0.000 0.529 173 K N 0.914 121.256 120.400 -0.096 0.000 2.443 173 K HA 0.849 5.170 4.320 0.001 0.000 0.252 173 K C -1.427 175.055 176.600 -0.196 0.000 0.933 173 K CA -0.968 55.251 56.287 -0.113 0.000 0.792 173 K CB 1.741 34.196 32.500 -0.075 0.000 1.185 173 K HN 0.488 nan 8.250 nan 0.000 0.425 174 I N 0.774 121.171 120.570 -0.288 0.000 2.608 174 I HA 0.839 5.009 4.170 0.001 0.000 0.295 174 I C -0.107 175.550 176.117 -0.765 0.000 1.049 174 I CA -0.796 60.184 61.300 -0.532 0.000 1.063 174 I CB 2.383 40.037 38.000 -0.576 0.000 1.248 174 I HN 0.798 nan 8.210 nan 0.000 0.424 175 G N 6.222 114.515 108.800 -0.844 0.000 2.668 175 G HA2 0.567 4.528 3.960 0.001 0.000 0.284 175 G HA3 0.567 4.528 3.960 0.001 0.000 0.284 175 G C -1.520 172.981 174.900 -0.664 0.000 1.456 175 G CA -0.274 44.183 45.100 -1.071 0.000 1.214 175 G HN 0.716 nan 8.290 nan 0.000 0.568 176 c N 0.676 118.940 118.600 -0.559 0.000 2.630 176 c HA 1.063 5.634 4.570 0.001 0.000 0.346 176 c C 0.835 175.142 174.090 0.362 0.000 1.245 176 c CA -0.328 55.999 56.329 -0.002 0.000 1.804 176 c CB 1.648 44.238 42.510 0.133 0.000 2.279 176 c HN 1.054 nan 8.230 nan 0.000 0.498 177 G N 0.586 109.587 108.800 0.335 0.000 2.660 177 G HA2 0.806 4.766 3.960 0.001 0.000 0.294 177 G HA3 0.806 4.766 3.960 0.001 0.000 0.294 177 G C -1.764 173.143 174.900 0.011 0.000 1.369 177 G CA -0.331 44.897 45.100 0.214 0.000 0.912 177 G HN 0.823 nan 8.290 nan 0.000 0.479 178 R N 0.547 120.868 120.500 -0.298 0.000 2.680 178 R HA 0.681 5.022 4.340 0.001 0.000 0.269 178 R C -2.261 173.854 176.300 -0.309 0.000 1.026 178 R CA -0.672 55.212 56.100 -0.359 0.000 0.889 178 R CB 2.196 32.223 30.300 -0.456 0.000 1.241 178 R HN 0.664 nan 8.270 nan 0.000 0.463 179 I N 2.792 123.253 120.570 -0.182 0.000 3.006 179 I HA 0.450 4.620 4.170 0.001 0.000 0.306 179 I C -1.369 174.808 176.117 0.099 0.000 1.250 179 I CA -0.996 60.292 61.300 -0.020 0.000 0.996 179 I CB 2.614 40.627 38.000 0.021 0.000 1.261 179 I HN 0.670 nan 8.210 nan 0.000 0.442 180 M N 6.134 125.845 119.600 0.185 0.000 2.535 180 M HA 0.528 5.008 4.480 0.001 0.000 0.314 180 M C -1.720 174.766 176.300 0.311 0.000 1.153 180 M CA -0.724 54.688 55.300 0.187 0.000 0.924 180 M CB 2.069 34.772 32.600 0.172 0.000 1.710 180 M HN 0.413 nan 8.290 nan 0.000 0.451 181 F N -0.854 119.163 119.950 0.111 0.000 2.787 181 F HA 0.703 5.231 4.527 0.001 0.000 0.340 181 F C -0.504 175.349 175.800 0.090 0.000 1.232 181 F CA -1.225 56.841 58.000 0.109 0.000 1.051 181 F CB -0.123 38.938 39.000 0.102 0.000 1.330 181 F HN 0.502 nan 8.300 nan 0.000 0.522 182 K N 0.998 121.488 120.400 0.150 0.000 2.382 182 K HA 0.725 5.046 4.320 0.001 0.000 0.275 182 K C -0.066 176.628 176.600 0.158 0.000 1.009 182 K CA 0.676 57.023 56.287 0.099 0.000 0.970 182 K CB -0.045 32.504 32.500 0.081 0.000 0.934 182 K HN 1.736 nan 8.250 nan 0.000 0.479 186 N N -1.087 117.608 118.700 -0.009 0.000 2.815 186 N HA -0.212 4.529 4.740 0.001 0.000 0.247 186 N C -0.781 174.703 175.510 -0.042 0.000 1.030 186 N CA 1.128 54.145 53.050 -0.055 0.000 0.881 186 N CB -1.368 37.035 38.487 -0.139 0.000 1.134 186 N HN 0.622 nan 8.380 nan 0.000 0.582 187 W N 0.639 121.925 121.300 -0.024 0.000 2.359 187 W HA 0.323 4.984 4.660 0.001 0.000 0.344 187 W C 0.417 176.892 176.519 -0.074 0.000 1.170 187 W CA -0.348 56.970 57.345 -0.045 0.000 1.296 187 W CB 1.136 30.568 29.460 -0.047 0.000 1.197 187 W HN -0.261 nan 8.180 nan 0.000 0.618 188 T N 2.315 117.026 114.554 0.261 0.000 2.791 188 T HA 0.155 4.506 4.350 0.001 0.000 0.288 188 T C -0.433 174.175 174.700 -0.152 0.000 0.999 188 T CA -0.619 61.492 62.100 0.017 0.000 0.952 188 T CB 1.112 70.010 68.868 0.050 0.000 0.938 188 T HN 0.095 nan 8.240 nan 0.000 0.444 189 K N 2.214 122.377 120.400 -0.396 0.000 2.172 189 K HA 0.371 4.691 4.320 0.001 0.000 0.276 189 K C -1.139 175.256 176.600 -0.341 0.000 1.013 189 K CA -0.762 55.218 56.287 -0.512 0.000 0.913 189 K CB 0.802 32.713 32.500 -0.980 0.000 1.055 189 K HN 0.826 nan 8.250 nan 0.000 0.461 190 H N 2.151 121.091 119.070 -0.216 0.000 2.800 190 H HA 0.409 4.965 4.556 0.001 0.000 0.322 190 H C -1.785 173.592 175.328 0.082 0.000 0.979 190 H CA -0.579 55.436 56.048 -0.056 0.000 1.277 190 H CB 0.543 30.276 29.762 -0.049 0.000 1.484 190 H HN 0.598 nan 8.280 nan 0.000 0.512 191 Y N 6.118 126.244 120.300 -0.291 0.000 2.328 191 Y HA 0.454 5.005 4.550 0.001 0.000 0.336 191 Y C -1.919 173.883 175.900 -0.163 0.000 0.960 191 Y CA -1.655 56.364 58.100 -0.134 0.000 1.134 191 Y CB 0.831 39.301 38.460 0.017 0.000 1.166 191 Y HN 0.671 nan 8.280 nan 0.000 0.464 192 L N 7.086 128.314 121.223 0.008 0.000 2.333 192 L HA 0.756 5.097 4.340 0.001 0.000 0.280 192 L C -1.665 175.242 176.870 0.061 0.000 1.004 192 L CA -0.631 54.212 54.840 0.004 0.000 0.820 192 L CB 1.690 43.831 42.059 0.137 0.000 1.247 192 L HN 0.369 nan 8.230 nan 0.000 0.416 193 V N 4.630 124.540 119.914 -0.006 0.000 2.407 193 V HA 0.411 4.531 4.120 0.001 0.000 0.291 193 V C -0.601 175.580 176.094 0.144 0.000 1.018 193 V CA -0.513 61.830 62.300 0.071 0.000 0.842 193 V CB 1.391 33.172 31.823 -0.069 0.000 0.996 193 V HN 0.865 nan 8.190 nan 0.000 0.426 194 c N 4.822 123.533 118.600 0.184 0.000 2.322 194 c HA 0.570 5.140 4.570 0.001 0.000 0.324 194 c C 0.231 174.180 174.090 -0.234 0.000 1.284 194 c CA -0.815 55.483 56.329 -0.050 0.000 1.606 194 c CB 0.629 43.155 42.510 0.027 0.000 2.251 194 c HN 0.836 nan 8.230 nan 0.000 0.502 195 N N 1.911 120.386 118.700 -0.376 0.000 2.399 195 N HA 0.560 5.301 4.740 0.001 0.000 0.295 195 N C -1.253 173.938 175.510 -0.533 0.000 1.048 195 N CA -0.255 52.615 53.050 -0.300 0.000 0.886 195 N CB 0.929 39.310 38.487 -0.176 0.000 1.185 195 N HN 0.583 nan 8.380 nan 0.000 0.487 196 Y N -0.745 119.430 120.300 -0.209 0.000 2.446 196 Y HA 0.683 5.233 4.550 0.001 0.000 0.345 196 Y C 0.803 176.530 175.900 -0.288 0.000 0.984 196 Y CA -1.036 56.914 58.100 -0.249 0.000 1.058 196 Y CB 2.362 40.664 38.460 -0.263 0.000 1.220 196 Y HN 0.513 nan 8.280 nan 0.000 0.455 197 G N 3.111 111.762 108.800 -0.249 0.000 2.719 197 G HA2 0.555 4.515 3.960 0.001 0.000 0.298 197 G HA3 0.555 4.515 3.960 0.001 0.000 0.298 197 G C -3.326 171.067 174.900 -0.845 0.000 1.433 197 G CA -1.930 42.733 45.100 -0.728 0.000 1.034 197 G HN 0.220 nan 8.290 nan 0.000 0.517 198 P HA 0.343 nan 4.420 nan 0.000 0.272 198 P C 0.325 177.393 177.300 -0.387 0.000 1.230 198 P CA -0.088 62.560 63.100 -0.752 0.000 0.788 198 P CB 1.154 32.633 31.700 -0.368 0.000 0.949 199 A N 2.295 124.938 122.820 -0.296 0.000 2.546 199 A HA 0.435 4.755 4.320 0.001 0.000 0.243 199 A C 1.110 178.330 177.584 -0.606 0.000 1.063 199 A CA 0.548 52.371 52.037 -0.356 0.000 0.757 199 A CB -0.794 18.044 19.000 -0.271 0.000 0.991 199 A HN 0.653 nan 8.150 nan 0.000 0.503 200 G N 0.663 108.889 108.800 -0.957 0.000 2.509 200 G HA2 0.404 4.364 3.960 0.001 0.000 0.269 200 G HA3 0.404 4.364 3.960 0.001 0.000 0.269 200 G C 0.122 173.936 174.900 -1.811 0.000 1.416 200 G CA -0.186 43.675 45.100 -2.065 0.000 1.052 200 G HN 0.979 nan 8.290 nan 0.000 0.542 201 N N -1.750 115.399 118.700 -2.583 0.000 2.716 201 N HA -0.153 4.588 4.740 0.001 0.000 0.250 201 N C -0.008 174.860 175.510 -1.069 0.000 1.033 201 N CA 0.633 52.502 53.050 -1.968 0.000 0.727 201 N CB -1.441 36.342 38.487 -1.174 0.000 0.950 201 N HN 0.305 nan 8.380 nan 0.000 0.541 202 V N 0.794 120.237 119.914 -0.785 0.000 2.421 202 V HA 0.266 4.386 4.120 0.001 0.000 0.271 202 V C 1.491 177.662 176.094 0.129 0.000 1.031 202 V CA -0.059 62.140 62.300 -0.168 0.000 1.032 202 V CB 0.368 32.208 31.823 0.028 0.000 1.009 202 V HN 0.410 nan 8.190 nan 0.000 0.477 203 L N 5.331 126.646 121.223 0.154 0.000 2.827 203 L HA 0.532 4.873 4.340 0.001 0.000 0.280 203 L C 1.463 178.445 176.870 0.186 0.000 1.122 203 L CA 0.930 55.914 54.840 0.240 0.000 1.044 203 L CB -1.555 40.573 42.059 0.116 0.000 1.402 203 L HN 1.242 nan 8.230 nan 0.000 0.467 204 G N 1.316 110.266 108.800 0.249 0.000 2.541 204 G HA2 0.295 4.255 3.960 0.001 0.000 0.201 204 G HA3 0.295 4.255 3.960 0.001 0.000 0.201 204 G C 0.706 175.718 174.900 0.187 0.000 1.026 204 G CA 0.170 45.371 45.100 0.169 0.000 0.687 204 G HN 2.415 nan 8.290 nan 0.000 0.492 205 A N 2.380 125.345 122.820 0.243 0.000 2.406 205 A HA 0.643 4.964 4.320 0.001 0.000 0.243 205 A C -1.620 176.043 177.584 0.131 0.000 1.082 205 A CA -0.219 51.937 52.037 0.198 0.000 0.786 205 A CB 0.011 19.189 19.000 0.295 0.000 1.029 205 A HN 0.303 nan 8.150 nan 0.000 0.495 206 P HA 0.196 nan 4.420 nan 0.000 0.275 206 P C 0.542 177.464 177.300 -0.630 0.000 1.228 206 P CA -0.139 62.843 63.100 -0.196 0.000 0.786 206 P CB 0.619 32.211 31.700 -0.181 0.000 0.927 207 I N 1.697 121.881 120.570 -0.644 0.000 2.233 207 I HA -0.127 4.043 4.170 0.001 0.000 0.243 207 I C 0.820 176.521 176.117 -0.694 0.000 1.093 207 I CA 1.673 62.357 61.300 -1.026 0.000 1.380 207 I CB -0.443 37.385 38.000 -0.288 0.000 1.067 207 I HN 0.459 nan 8.210 nan 0.000 0.413 208 Y N -1.258 118.803 120.300 -0.398 0.000 2.725 208 Y HA 0.657 5.207 4.550 0.001 0.000 0.333 208 Y C -0.358 175.455 175.900 -0.146 0.000 1.242 208 Y CA -1.498 56.436 58.100 -0.277 0.000 1.059 208 Y CB 0.355 38.696 38.460 -0.199 0.000 1.306 208 Y HN -0.193 nan 8.280 nan 0.000 0.454 209 E N 1.531 121.801 120.200 0.115 0.000 2.105 209 E HA 0.459 4.810 4.350 0.001 0.000 0.285 209 E C -0.643 176.050 176.600 0.154 0.000 1.055 209 E CA -0.681 55.756 56.400 0.062 0.000 0.843 209 E CB 0.059 29.786 29.700 0.045 0.000 1.067 209 E HN 0.621 nan 8.360 nan 0.000 0.398 210 I N 2.861 123.469 120.570 0.062 0.000 2.574 210 I HA 0.002 4.173 4.170 0.001 0.000 0.291 210 I C 1.059 177.244 176.117 0.114 0.000 1.131 210 I CA -0.055 61.313 61.300 0.112 0.000 1.352 210 I CB 0.304 38.319 38.000 0.024 0.000 1.431 210 I HN 0.408 nan 8.210 nan 0.000 0.543 211 K N 6.336 126.822 120.400 0.142 0.000 2.451 211 K HA 0.087 4.408 4.320 0.001 0.000 0.280 211 K C -0.208 176.468 176.600 0.127 0.000 1.020 211 K CA -0.258 56.099 56.287 0.117 0.000 1.008 211 K CB 0.573 33.137 32.500 0.107 0.000 0.917 211 K HN 0.531 nan 8.250 nan 0.000 0.478 212 K N 3.132 123.611 120.400 0.132 0.000 2.221 212 K HA 0.404 4.725 4.320 0.001 0.000 0.243 212 K C -0.149 176.602 176.600 0.252 0.000 0.968 212 K CA -0.775 55.604 56.287 0.154 0.000 0.846 212 K CB 1.172 33.740 32.500 0.114 0.000 1.141 212 K HN 0.829 nan 8.250 nan 0.000 0.434 213 H N -0.078 119.048 119.070 0.093 0.000 2.211 213 H HA 0.398 4.955 4.556 0.001 0.000 0.327 213 H C 0.920 176.360 175.328 0.186 0.000 1.722 213 H CA 0.524 56.651 56.048 0.132 0.000 1.437 213 H CB 0.485 30.312 29.762 0.108 0.000 1.716 213 H HN 0.726 nan 8.280 nan 0.000 0.618 214 H N -1.439 117.697 119.070 0.109 0.000 5.342 214 H HA 0.033 4.590 4.556 0.001 0.000 0.087 214 H C -0.263 175.066 175.328 0.003 0.000 1.318 214 H CA -0.080 56.006 56.048 0.064 0.000 0.325 214 H CB 0.188 29.986 29.762 0.060 0.000 1.669 214 H HN 0.582 nan 8.280 nan 0.000 0.097 215 H N 1.620 120.881 119.070 0.320 0.000 2.421 215 H HA 0.370 4.927 4.556 0.001 0.000 0.241 215 H C -0.612 174.614 175.328 -0.170 0.000 1.428 215 H CA 0.623 56.673 56.048 0.005 0.000 1.136 215 H CB -0.623 29.139 29.762 -0.001 0.000 1.612 215 H HN 0.483 nan 8.280 nan 0.000 0.537 216 H N 0.000 119.072 119.070 0.003 0.000 2.539 216 H HA 0.000 4.557 4.556 0.001 0.000 0.296 216 H CA 0.000 55.861 56.048 -0.313 0.000 1.023 216 H CB 0.000 29.682 29.762 -0.133 0.000 1.292 216 H HN 0.000 nan 8.280 nan 0.000 0.496