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 1jls_1_C DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDET TAEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGT 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.012 176.000 0.020 0.000 1.003 21 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 21 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 22 E N 0.867 121.080 120.200 0.021 0.000 2.200 22 E HA -0.360 3.991 4.350 0.000 0.000 0.211 22 E C 1.189 177.804 176.600 0.026 0.000 1.048 22 E CA 2.464 58.878 56.400 0.024 0.000 0.851 22 E CB 0.163 29.876 29.700 0.022 0.000 0.747 22 E HN 0.621 nan 8.360 nan 0.000 0.462 23 E N -0.212 120.001 120.200 0.022 0.000 2.409 23 E HA -0.066 4.284 4.350 0.000 0.000 0.198 23 E C 1.665 178.280 176.600 0.025 0.000 1.024 23 E CA 0.909 57.323 56.400 0.023 0.000 0.861 23 E CB -0.107 29.604 29.700 0.019 0.000 0.788 23 E HN 0.170 nan 8.360 nan 0.000 0.521 24 S N -1.220 114.495 115.700 0.025 0.000 2.501 24 S HA 0.063 4.533 4.470 0.000 0.000 0.220 24 S C 1.465 176.085 174.600 0.034 0.000 0.997 24 S CA 0.174 58.389 58.200 0.025 0.000 0.919 24 S CB -0.012 63.201 63.200 0.022 0.000 0.778 24 S HN 0.198 nan 8.310 nan 0.000 0.523 25 I N 1.005 121.598 120.570 0.038 0.000 2.385 25 I HA 0.159 4.329 4.170 0.000 0.000 0.244 25 I C 1.822 177.974 176.117 0.059 0.000 1.089 25 I CA 0.657 61.987 61.300 0.049 0.000 1.410 25 I CB -0.473 37.554 38.000 0.046 0.000 1.117 25 I HN 0.236 nan 8.210 nan 0.000 0.429 26 L N -0.061 121.192 121.223 0.050 0.000 2.083 26 L HA -0.201 4.139 4.340 0.000 0.000 0.209 26 L C 2.457 179.362 176.870 0.059 0.000 1.083 26 L CA 1.693 56.565 54.840 0.054 0.000 0.752 26 L CB -0.900 41.183 42.059 0.041 0.000 0.899 26 L HN 0.265 nan 8.230 nan 0.000 0.433 27 Q N -0.668 119.160 119.800 0.046 0.000 2.046 27 Q HA -0.232 4.108 4.340 0.000 0.000 0.200 27 Q C 1.967 177.994 176.000 0.044 0.000 0.975 27 Q CA 1.813 57.640 55.803 0.040 0.000 0.836 27 Q CB -0.318 28.436 28.738 0.027 0.000 0.896 27 Q HN 0.601 nan 8.270 nan 0.000 0.428 28 D N 0.340 120.769 120.400 0.048 0.000 2.106 28 D HA -0.185 4.455 4.640 0.000 0.000 0.191 28 D C 2.029 178.373 176.300 0.074 0.000 0.997 28 D CA 2.082 56.111 54.000 0.047 0.000 0.834 28 D CB -0.246 40.587 40.800 0.055 0.000 0.956 28 D HN 0.396 nan 8.370 nan 0.000 0.448 29 I N -1.725 118.935 120.570 0.150 0.000 2.315 29 I HA -0.145 4.026 4.170 0.000 0.000 0.248 29 I C 1.878 178.129 176.117 0.225 0.000 1.117 29 I CA 0.604 62.081 61.300 0.295 0.000 1.404 29 I CB -0.404 37.800 38.000 0.340 0.000 1.071 29 I HN 0.015 nan 8.210 nan 0.000 0.419 30 I N 2.019 122.669 120.570 0.133 0.000 2.151 30 I HA -0.260 3.910 4.170 0.000 0.000 0.243 30 I C 2.615 178.761 176.117 0.049 0.000 1.080 30 I CA 1.962 63.318 61.300 0.093 0.000 1.339 30 I CB -1.716 36.320 38.000 0.060 0.000 1.039 30 I HN 0.364 nan 8.210 nan 0.000 0.409 31 T N 0.686 115.250 114.554 0.017 0.000 2.770 31 T HA -0.089 4.261 4.350 0.000 0.000 0.263 31 T C 1.899 176.535 174.700 -0.107 0.000 1.039 31 T CA 0.966 63.047 62.100 -0.033 0.000 1.142 31 T CB -0.107 68.740 68.868 -0.034 0.000 0.868 31 T HN 0.315 nan 8.240 nan 0.000 0.435 32 R N -0.041 120.350 120.500 -0.181 0.000 2.316 32 R HA 0.095 4.435 4.340 0.000 0.000 0.202 32 R C -0.459 175.303 176.300 -0.897 0.000 1.029 32 R CA 0.626 56.409 56.100 -0.529 0.000 1.018 32 R CB 0.050 29.962 30.300 -0.648 0.000 0.888 32 R HN 0.339 nan 8.270 nan 0.000 0.471 33 F N 0.056 119.988 119.950 -0.030 0.000 3.020 33 F HA 0.225 4.752 4.527 -0.000 0.000 0.389 33 F C -1.856 173.847 175.800 -0.161 0.000 1.265 33 F CA -2.135 55.787 58.000 -0.130 0.000 1.195 33 F CB 1.556 40.536 39.000 -0.034 0.000 2.250 33 F HN -0.192 nan 8.300 nan 0.000 0.627 34 P HA -0.114 nan 4.420 nan 0.000 0.234 34 P C 0.510 177.783 177.300 -0.045 0.000 1.162 34 P CA 1.150 64.236 63.100 -0.023 0.000 0.759 34 P CB 0.374 32.053 31.700 -0.035 0.000 0.813 35 N N -0.846 117.757 118.700 -0.161 0.000 2.280 35 N HA 0.041 4.781 4.740 0.000 0.000 0.192 35 N C -0.016 175.507 175.510 0.022 0.000 1.109 35 N CA -0.006 52.941 53.050 -0.172 0.000 0.855 35 N CB 0.270 38.493 38.487 -0.440 0.000 0.974 35 N HN 0.015 nan 8.380 nan 0.000 0.482 36 V N 0.734 120.710 119.914 0.105 0.000 2.472 36 V HA 0.415 4.535 4.120 0.000 0.000 0.290 36 V C -0.606 175.576 176.094 0.148 0.000 1.037 36 V CA -0.557 61.903 62.300 0.265 0.000 0.908 36 V CB 1.561 33.599 31.823 0.360 0.000 0.985 36 V HN -0.245 nan 8.190 nan 0.000 0.454 37 V N 8.147 128.134 119.914 0.121 0.000 2.275 37 V HA 0.322 4.442 4.120 0.000 0.000 0.272 37 V C -0.035 176.088 176.094 0.049 0.000 1.028 37 V CA -0.531 61.814 62.300 0.075 0.000 0.810 37 V CB 1.049 32.911 31.823 0.065 0.000 1.043 37 V HN 0.786 nan 8.190 nan 0.000 0.453 38 L N 5.984 127.236 121.223 0.048 0.000 2.416 38 L HA 0.374 4.714 4.340 0.000 0.000 0.272 38 L C 0.357 177.237 176.870 0.017 0.000 1.161 38 L CA 0.717 55.575 54.840 0.030 0.000 0.845 38 L CB 0.768 42.850 42.059 0.039 0.000 1.119 38 L HN 0.528 nan 8.230 nan 0.000 0.464 39 M N 3.536 123.138 119.600 0.004 0.000 2.198 39 M HA 0.127 4.607 4.480 0.000 0.000 0.315 39 M C 0.338 176.641 176.300 0.005 0.000 1.134 39 M CA -0.076 55.224 55.300 -0.000 0.000 1.171 39 M CB 0.495 33.089 32.600 -0.011 0.000 1.413 39 M HN 0.514 nan 8.290 nan 0.000 0.467 40 K N 2.014 122.416 120.400 0.004 0.000 2.363 40 K HA -0.009 4.311 4.320 0.000 0.000 0.289 40 K C -0.467 176.137 176.600 0.007 0.000 1.063 40 K CA -0.193 56.098 56.287 0.007 0.000 0.967 40 K CB 0.529 33.031 32.500 0.005 0.000 0.987 40 K HN 0.366 nan 8.250 nan 0.000 0.473 41 Q N 3.327 123.133 119.800 0.010 0.000 2.580 41 Q HA -0.012 4.328 4.340 0.000 0.000 0.232 41 Q C 0.138 176.144 176.000 0.010 0.000 1.326 41 Q CA 0.245 56.055 55.803 0.011 0.000 0.887 41 Q CB -0.332 28.414 28.738 0.013 0.000 1.617 41 Q HN 0.684 nan 8.270 nan 0.000 0.554 42 T N -3.268 111.292 114.554 0.009 0.000 2.849 42 T HA 0.577 4.927 4.350 0.000 0.000 0.276 42 T C 1.287 175.994 174.700 0.012 0.000 0.971 42 T CA -0.237 61.869 62.100 0.010 0.000 0.949 42 T CB 1.211 70.085 68.868 0.009 0.000 1.093 42 T HN 0.295 nan 8.240 nan 0.000 0.545 43 A N -0.176 122.651 122.820 0.012 0.000 1.897 43 A HA -0.007 4.313 4.320 0.000 0.000 0.215 43 A C 2.374 179.969 177.584 0.019 0.000 1.181 43 A CA 1.444 53.489 52.037 0.013 0.000 0.620 43 A CB -1.166 17.842 19.000 0.013 0.000 0.821 43 A HN 0.770 nan 8.150 nan 0.000 0.443 44 Q N -0.772 119.042 119.800 0.023 0.000 2.167 44 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 44 Q C 1.876 177.898 176.000 0.037 0.000 0.970 44 Q CA 1.410 57.234 55.803 0.035 0.000 0.855 44 Q CB -0.400 28.358 28.738 0.034 0.000 0.911 44 Q HN 0.597 nan 8.270 nan 0.000 0.438 45 L N -0.191 121.046 121.223 0.023 0.000 1.988 45 L HA -0.124 4.216 4.340 0.000 0.000 0.207 45 L C 1.996 178.877 176.870 0.019 0.000 1.071 45 L CA 1.600 56.452 54.840 0.020 0.000 0.744 45 L CB -0.360 41.706 42.059 0.011 0.000 0.893 45 L HN 0.041 nan 8.230 nan 0.000 0.433 46 R N 0.328 120.837 120.500 0.014 0.000 2.103 46 R HA -0.142 4.198 4.340 0.000 0.000 0.242 46 R C 2.221 178.523 176.300 0.003 0.000 1.142 46 R CA 1.483 57.588 56.100 0.009 0.000 0.960 46 R CB -1.601 28.704 30.300 0.008 0.000 0.858 46 R HN 0.587 nan 8.270 nan 0.000 0.439 47 A N 1.080 123.904 122.820 0.006 0.000 1.865 47 A HA -0.182 4.138 4.320 0.000 0.000 0.217 47 A C 2.386 179.955 177.584 -0.025 0.000 1.191 47 A CA 1.839 53.872 52.037 -0.007 0.000 0.623 47 A CB -0.519 18.490 19.000 0.014 0.000 0.826 47 A HN 0.218 nan 8.150 nan 0.000 0.444 48 M N -1.377 118.238 119.600 0.024 0.000 2.110 48 M HA -0.254 4.226 4.480 0.000 0.000 0.257 48 M C 2.459 178.744 176.300 -0.025 0.000 1.071 48 M CA 1.837 57.166 55.300 0.049 0.000 1.096 48 M CB -0.564 32.103 32.600 0.111 0.000 1.300 48 M HN 0.364 nan 8.290 nan 0.000 0.411 49 M N -0.130 119.467 119.600 -0.005 0.000 2.352 49 M HA -0.267 4.213 4.480 0.000 0.000 0.260 49 M C 2.520 178.807 176.300 -0.022 0.000 1.068 49 M CA 2.684 57.982 55.300 -0.003 0.000 1.082 49 M CB -1.872 30.736 32.600 0.013 0.000 1.262 49 M HN 0.459 nan 8.290 nan 0.000 0.444 50 T N 1.007 115.545 114.554 -0.026 0.000 2.760 50 T HA -0.166 4.184 4.350 0.000 0.000 0.269 50 T C 1.716 176.376 174.700 -0.067 0.000 1.047 50 T CA 1.481 63.561 62.100 -0.032 0.000 1.139 50 T CB -0.117 68.731 68.868 -0.033 0.000 0.855 50 T HN 0.208 nan 8.240 nan 0.000 0.471 51 I N 1.989 122.475 120.570 -0.139 0.000 2.202 51 I HA -0.047 4.123 4.170 0.000 0.000 0.242 51 I C 2.545 178.577 176.117 -0.141 0.000 1.091 51 I CA 1.407 62.569 61.300 -0.230 0.000 1.368 51 I CB -1.228 36.432 38.000 -0.566 0.000 1.058 51 I HN 0.567 nan 8.210 nan 0.000 0.410 52 I N -1.152 119.336 120.570 -0.137 0.000 2.617 52 I HA -0.127 4.043 4.170 0.000 0.000 0.256 52 I C 2.460 178.659 176.117 0.136 0.000 1.167 52 I CA 0.939 62.160 61.300 -0.132 0.000 1.469 52 I CB -0.520 37.219 38.000 -0.436 0.000 1.098 52 I HN 0.075 nan 8.210 nan 0.000 0.436 53 R N 1.145 121.692 120.500 0.080 0.000 2.115 53 R HA -0.010 4.330 4.340 0.000 0.000 0.226 53 R C 0.466 176.817 176.300 0.085 0.000 1.100 53 R CA 0.521 56.685 56.100 0.107 0.000 0.980 53 R CB -0.633 29.707 30.300 0.067 0.000 0.875 53 R HN 0.354 nan 8.270 nan 0.000 0.445 54 D N 2.626 123.057 120.400 0.051 0.000 2.472 54 D HA -0.079 4.561 4.640 0.000 0.000 0.248 54 D C 0.883 177.212 176.300 0.049 0.000 1.174 54 D CA 0.286 54.305 54.000 0.032 0.000 0.883 54 D CB 0.825 41.626 40.800 0.001 0.000 1.149 54 D HN 0.198 nan 8.370 nan 0.000 0.488 55 K N 3.038 123.455 120.400 0.028 0.000 2.574 55 K HA -0.087 4.233 4.320 0.000 0.000 0.193 55 K C 0.722 177.325 176.600 0.005 0.000 1.035 55 K CA 0.649 56.944 56.287 0.013 0.000 0.982 55 K CB 0.317 32.815 32.500 -0.003 0.000 0.795 55 K HN 0.307 nan 8.250 nan 0.000 0.491 56 E N 1.438 121.644 120.200 0.010 0.000 2.057 56 E HA -0.054 4.296 4.350 0.000 0.000 0.190 56 E C 0.418 177.025 176.600 0.011 0.000 0.969 56 E CA 0.577 56.979 56.400 0.003 0.000 0.812 56 E CB -0.541 29.157 29.700 -0.004 0.000 0.777 56 E HN 0.271 nan 8.360 nan 0.000 0.455 57 T N 4.670 119.237 114.554 0.023 0.000 2.718 57 T HA -0.049 4.301 4.350 0.000 0.000 0.265 57 T C -2.260 172.475 174.700 0.059 0.000 1.014 57 T CA -0.885 61.238 62.100 0.039 0.000 1.172 57 T CB 0.305 69.203 68.868 0.050 0.000 1.007 57 T HN -0.096 nan 8.240 nan 0.000 0.500 58 P HA 0.132 nan 4.420 nan 0.000 0.272 58 P C 0.784 178.116 177.300 0.054 0.000 1.223 58 P CA -0.584 62.534 63.100 0.030 0.000 0.784 58 P CB 0.875 32.585 31.700 0.017 0.000 0.923 59 K N 2.646 123.052 120.400 0.011 0.000 1.981 59 K HA -0.266 4.054 4.320 0.000 0.000 0.228 59 K C 1.621 178.246 176.600 0.042 0.000 1.050 59 K CA 1.873 58.160 56.287 -0.001 0.000 1.001 59 K CB -1.319 31.152 32.500 -0.049 0.000 0.738 59 K HN 0.463 nan 8.250 nan 0.000 0.447 60 E N 1.186 121.395 120.200 0.015 0.000 2.279 60 E HA -0.299 4.051 4.350 0.000 0.000 0.205 60 E C 1.774 178.424 176.600 0.082 0.000 1.028 60 E CA 2.131 58.545 56.400 0.022 0.000 0.830 60 E CB -0.270 29.434 29.700 0.007 0.000 0.736 60 E HN 0.596 nan 8.360 nan 0.000 0.478 61 E N -0.185 120.087 120.200 0.119 0.000 2.318 61 E HA 0.024 4.374 4.350 0.000 0.000 0.193 61 E C 1.480 178.254 176.600 0.291 0.000 0.998 61 E CA 0.276 56.797 56.400 0.203 0.000 0.859 61 E CB -0.365 29.420 29.700 0.142 0.000 0.812 61 E HN 0.337 nan 8.360 nan 0.000 0.492 62 F N 0.029 120.017 119.950 0.063 0.000 2.293 62 F HA -0.039 4.488 4.527 -0.000 0.000 0.297 62 F C 1.790 177.571 175.800 -0.031 0.000 1.089 62 F CA 1.215 59.224 58.000 0.016 0.000 1.377 62 F CB -0.034 38.917 39.000 -0.083 0.000 1.051 62 F HN 0.024 nan 8.300 nan 0.000 0.511 63 V N -1.788 118.163 119.914 0.060 0.000 2.649 63 V HA -0.100 4.020 4.120 0.000 0.000 0.248 63 V C 2.245 178.275 176.094 -0.106 0.000 1.054 63 V CA 1.393 63.580 62.300 -0.189 0.000 1.073 63 V CB -1.606 29.932 31.823 -0.476 0.000 0.699 63 V HN 0.340 nan 8.190 nan 0.000 0.463 64 F N 1.418 121.297 119.950 -0.119 0.000 2.051 64 F HA -0.123 4.404 4.527 0.000 0.000 0.296 64 F C 2.250 177.894 175.800 -0.260 0.000 1.122 64 F CA 2.021 59.912 58.000 -0.182 0.000 1.201 64 F CB -0.500 38.371 39.000 -0.215 0.000 0.978 64 F HN 0.161 nan 8.300 nan 0.000 0.472 65 Y N 0.101 120.360 120.300 -0.068 0.000 2.497 65 Y HA -0.018 4.533 4.550 0.000 0.000 0.292 65 Y C 2.366 178.122 175.900 -0.240 0.000 1.137 65 Y CA 0.709 58.714 58.100 -0.159 0.000 1.285 65 Y CB -0.986 37.431 38.460 -0.071 0.000 0.991 65 Y HN 0.204 nan 8.280 nan 0.000 0.556 66 A N 0.372 123.096 122.820 -0.161 0.000 1.825 66 A HA -0.158 4.162 4.320 0.000 0.000 0.214 66 A C 1.773 179.358 177.584 0.002 0.000 1.206 66 A CA 1.778 53.776 52.037 -0.064 0.000 0.609 66 A CB -0.804 18.236 19.000 0.067 0.000 0.851 66 A HN 0.285 nan 8.150 nan 0.000 0.445 67 D N -0.833 119.559 120.400 -0.015 0.000 2.389 67 D HA -0.129 4.511 4.640 0.000 0.000 0.221 67 D C 1.757 177.940 176.300 -0.196 0.000 0.974 67 D CA 1.044 55.007 54.000 -0.062 0.000 0.923 67 D CB -0.251 40.500 40.800 -0.082 0.000 0.892 67 D HN 0.576 nan 8.370 nan 0.000 0.518 68 R N -0.250 120.072 120.500 -0.296 0.000 2.189 68 R HA 0.111 4.451 4.340 0.000 0.000 0.203 68 R C 1.965 178.170 176.300 -0.158 0.000 1.012 68 R CA 0.176 56.085 56.100 -0.319 0.000 1.015 68 R CB 0.018 30.009 30.300 -0.514 0.000 0.938 68 R HN 0.112 nan 8.270 nan 0.000 0.472 69 L N 0.169 121.334 121.223 -0.097 0.000 2.253 69 L HA 0.067 4.407 4.340 0.000 0.000 0.205 69 L C 1.705 178.548 176.870 -0.045 0.000 1.078 69 L CA 0.545 55.357 54.840 -0.047 0.000 0.805 69 L CB -0.016 42.037 42.059 -0.010 0.000 0.963 69 L HN 0.120 nan 8.230 nan 0.000 0.459 70 I N 0.352 120.902 120.570 -0.033 0.000 2.185 70 I HA -0.354 3.817 4.170 0.000 0.000 0.246 70 I C 2.663 178.748 176.117 -0.053 0.000 1.088 70 I CA 1.691 62.970 61.300 -0.035 0.000 1.347 70 I CB -1.192 36.801 38.000 -0.012 0.000 1.041 70 I HN 0.411 nan 8.210 nan 0.000 0.415 71 R N 0.511 120.972 120.500 -0.065 0.000 2.073 71 R HA -0.092 4.248 4.340 0.000 0.000 0.229 71 R C 2.229 178.490 176.300 -0.066 0.000 1.120 71 R CA 0.929 56.987 56.100 -0.069 0.000 0.967 71 R CB -0.087 30.162 30.300 -0.085 0.000 0.862 71 R HN 0.157 nan 8.270 nan 0.000 0.436 72 L N 0.831 122.015 121.223 -0.064 0.000 2.201 72 L HA -0.094 4.246 4.340 0.000 0.000 0.212 72 L C 2.090 178.930 176.870 -0.051 0.000 1.105 72 L CA 1.103 55.910 54.840 -0.054 0.000 0.775 72 L CB -0.875 41.157 42.059 -0.045 0.000 0.913 72 L HN 0.332 nan 8.230 nan 0.000 0.440 73 L N -0.623 120.569 121.223 -0.052 0.000 2.095 73 L HA -0.104 4.236 4.340 0.000 0.000 0.204 73 L C 2.319 179.156 176.870 -0.055 0.000 1.080 73 L CA 1.355 56.163 54.840 -0.053 0.000 0.759 73 L CB -0.323 41.700 42.059 -0.061 0.000 0.914 73 L HN 0.039 nan 8.230 nan 0.000 0.439 74 I N -0.239 120.296 120.570 -0.057 0.000 2.252 74 I HA -0.195 3.975 4.170 0.000 0.000 0.245 74 I C 2.371 178.446 176.117 -0.071 0.000 1.102 74 I CA 1.079 62.344 61.300 -0.058 0.000 1.385 74 I CB -1.176 36.791 38.000 -0.055 0.000 1.064 74 I HN 0.343 nan 8.210 nan 0.000 0.414 75 E N 0.329 120.484 120.200 -0.075 0.000 2.265 75 E HA -0.248 4.102 4.350 0.000 0.000 0.196 75 E C 1.887 178.434 176.600 -0.090 0.000 0.996 75 E CA 0.878 57.223 56.400 -0.090 0.000 0.832 75 E CB 0.046 29.699 29.700 -0.079 0.000 0.756 75 E HN 0.469 nan 8.360 nan 0.000 0.491 76 E N 0.152 120.311 120.200 -0.067 0.000 2.276 76 E HA 0.075 4.425 4.350 0.000 0.000 0.193 76 E C 1.675 178.247 176.600 -0.046 0.000 0.983 76 E CA 0.790 57.159 56.400 -0.052 0.000 0.861 76 E CB 0.050 29.728 29.700 -0.036 0.000 0.817 76 E HN 0.136 nan 8.360 nan 0.000 0.485 77 A N 0.494 123.284 122.820 -0.050 0.000 2.016 77 A HA 0.030 4.350 4.320 0.000 0.000 0.217 77 A C 1.958 179.504 177.584 -0.063 0.000 1.162 77 A CA 0.568 52.585 52.037 -0.034 0.000 0.662 77 A CB -0.427 18.559 19.000 -0.023 0.000 0.812 77 A HN 0.320 nan 8.150 nan 0.000 0.450 78 L N -0.427 120.725 121.223 -0.118 0.000 2.551 78 L HA -0.074 4.266 4.340 0.000 0.000 0.228 78 L C 1.221 177.949 176.870 -0.237 0.000 1.153 78 L CA 0.758 55.474 54.840 -0.207 0.000 0.851 78 L CB -0.539 41.347 42.059 -0.289 0.000 0.959 78 L HN 0.375 nan 8.230 nan 0.000 0.451 79 N N -0.497 118.128 118.700 -0.125 0.000 2.370 79 N HA -0.062 4.678 4.740 0.000 0.000 0.198 79 N C 1.198 176.748 175.510 0.066 0.000 1.156 79 N CA 0.183 53.214 53.050 -0.032 0.000 0.839 79 N CB 0.288 38.761 38.487 -0.024 0.000 0.989 79 N HN 0.117 nan 8.380 nan 0.000 0.468 80 E N -0.259 119.953 120.200 0.020 0.000 2.472 80 E HA 0.147 4.497 4.350 0.000 0.000 0.196 80 E C 0.123 176.672 176.600 -0.085 0.000 1.033 80 E CA 0.063 56.477 56.400 0.024 0.000 0.886 80 E CB 0.427 30.151 29.700 0.039 0.000 0.944 80 E HN 0.391 nan 8.360 nan 0.000 0.492 81 L N 1.410 122.588 121.223 -0.075 0.000 2.439 81 L HA 0.345 4.685 4.340 0.000 0.000 0.259 81 L C -2.142 174.670 176.870 -0.097 0.000 1.129 81 L CA -2.095 52.544 54.840 -0.335 0.000 0.803 81 L CB 0.098 42.028 42.059 -0.216 0.000 1.161 81 L HN -0.258 nan 8.230 nan 0.000 0.462 82 P HA 0.262 nan 4.420 nan 0.000 0.280 82 P C -1.238 175.882 177.300 -0.301 0.000 1.244 82 P CA -0.143 62.801 63.100 -0.260 0.000 0.784 82 P CB 0.589 32.168 31.700 -0.202 0.000 0.913 83 F N -0.527 119.186 119.950 -0.394 0.000 2.603 83 F HA 0.688 5.215 4.527 0.000 0.000 0.317 83 F C -0.728 174.977 175.800 -0.160 0.000 1.066 83 F CA -1.274 56.407 58.000 -0.531 0.000 0.941 83 F CB 1.433 39.703 39.000 -1.216 0.000 1.291 83 F HN 0.172 nan 8.300 nan 0.000 0.472 84 Q N 1.459 121.248 119.800 -0.018 0.000 2.342 84 Q HA 0.377 4.717 4.340 0.000 0.000 0.267 84 Q C -1.050 174.958 176.000 0.014 0.000 1.038 84 Q CA -1.485 54.251 55.803 -0.111 0.000 0.832 84 Q CB 2.619 31.221 28.738 -0.227 0.000 1.323 84 Q HN 0.631 nan 8.270 nan 0.000 0.448 85 K N 1.945 122.337 120.400 -0.012 0.000 2.440 85 K HA 0.046 4.366 4.320 0.000 0.000 0.270 85 K C -0.997 175.615 176.600 0.020 0.000 0.980 85 K CA 0.519 56.821 56.287 0.025 0.000 0.953 85 K CB 0.521 33.005 32.500 -0.026 0.000 0.925 85 K HN 0.527 nan 8.250 nan 0.000 0.497 86 K N 2.602 123.029 120.400 0.045 0.000 2.619 86 K HA 0.116 4.436 4.320 0.000 0.000 0.251 86 K C -1.628 175.021 176.600 0.080 0.000 0.987 86 K CA -0.431 55.890 56.287 0.057 0.000 0.844 86 K CB 1.021 33.569 32.500 0.081 0.000 1.237 86 K HN 0.775 nan 8.250 nan 0.000 0.447 87 E N 3.832 124.078 120.200 0.078 0.000 2.227 87 E HA 0.360 4.710 4.350 0.000 0.000 0.282 87 E C -0.698 175.968 176.600 0.109 0.000 1.015 87 E CA -0.806 55.660 56.400 0.109 0.000 0.823 87 E CB 1.176 30.946 29.700 0.117 0.000 1.081 87 E HN 0.407 nan 8.360 nan 0.000 0.396 88 V N 0.879 120.880 119.914 0.144 0.000 3.074 88 V HA 0.626 4.746 4.120 0.000 0.000 0.314 88 V C -0.178 175.976 176.094 0.100 0.000 1.117 88 V CA -0.947 61.425 62.300 0.121 0.000 1.014 88 V CB 1.641 33.546 31.823 0.137 0.000 1.057 88 V HN 0.663 nan 8.190 nan 0.000 0.438 89 T N 0.796 115.388 114.554 0.063 0.000 2.797 89 T HA 0.556 4.906 4.350 0.000 0.000 0.279 89 T C -0.307 174.408 174.700 0.024 0.000 0.991 89 T CA -0.004 62.121 62.100 0.042 0.000 0.979 89 T CB 1.264 70.150 68.868 0.030 0.000 0.943 89 T HN 1.085 nan 8.240 nan 0.000 0.444 90 T N 4.907 119.468 114.554 0.013 0.000 2.944 90 T HA 0.466 4.816 4.350 0.000 0.000 0.284 90 T C -1.697 172.997 174.700 -0.010 0.000 1.010 90 T CA -1.880 60.213 62.100 -0.012 0.000 1.025 90 T CB 1.296 70.146 68.868 -0.030 0.000 1.079 90 T HN 0.386 nan 8.240 nan 0.000 0.516 91 P HA 0.015 nan 4.420 nan 0.000 0.229 91 P C 0.809 178.102 177.300 -0.011 0.000 1.150 91 P CA 0.551 63.644 63.100 -0.013 0.000 0.765 91 P CB 0.171 31.861 31.700 -0.018 0.000 0.783 92 L N -1.620 119.596 121.223 -0.012 0.000 2.607 92 L HA 0.120 4.460 4.340 0.000 0.000 0.228 92 L C -0.021 176.847 176.870 -0.004 0.000 1.123 92 L CA 0.803 55.638 54.840 -0.009 0.000 0.890 92 L CB -1.207 40.846 42.059 -0.011 0.000 1.103 92 L HN 0.028 nan 8.230 nan 0.000 0.468 93 D N 0.598 120.997 120.400 -0.002 0.000 2.778 93 D HA -0.123 4.517 4.640 0.000 0.000 0.246 93 D C -0.140 176.163 176.300 0.004 0.000 1.107 93 D CA 0.766 54.768 54.000 0.003 0.000 0.732 93 D CB -0.912 39.889 40.800 0.003 0.000 1.055 93 D HN 0.233 nan 8.370 nan 0.000 0.429 94 V N -3.664 116.254 119.914 0.006 0.000 3.182 94 V HA 0.869 4.989 4.120 0.000 0.000 0.308 94 V C 0.247 176.349 176.094 0.014 0.000 1.240 94 V CA -0.825 61.478 62.300 0.005 0.000 1.063 94 V CB 2.551 34.374 31.823 -0.000 0.000 1.076 94 V HN 0.005 nan 8.190 nan 0.000 0.446 95 S N 0.346 116.046 115.700 -0.001 0.000 2.565 95 S HA 0.709 5.179 4.470 0.000 0.000 0.290 95 S C -1.254 173.339 174.600 -0.012 0.000 1.150 95 S CA -0.304 57.899 58.200 0.006 0.000 1.058 95 S CB 1.198 64.395 63.200 -0.005 0.000 1.032 95 S HN 0.918 nan 8.310 nan 0.000 0.510 96 Y N 1.431 121.667 120.300 -0.107 0.000 2.350 96 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 96 Y C -0.249 175.632 175.900 -0.031 0.000 0.961 96 Y CA -0.646 57.383 58.100 -0.118 0.000 1.100 96 Y CB 0.876 39.312 38.460 -0.041 0.000 1.179 96 Y HN 0.796 nan 8.280 nan 0.000 0.454 97 H N 5.125 123.874 119.070 -0.535 0.000 2.923 97 H HA 0.263 4.819 4.556 0.000 0.000 0.251 97 H C 0.551 175.526 175.328 -0.589 0.000 1.741 97 H CA -0.259 55.543 56.048 -0.409 0.000 1.387 97 H CB 0.168 29.765 29.762 -0.276 0.000 1.740 97 H HN 0.850 nan 8.280 nan 0.000 0.544 98 G N 0.936 109.577 108.800 -0.265 0.000 2.531 98 G HA2 0.475 4.435 3.960 0.000 0.000 0.281 98 G HA3 0.475 4.435 3.960 0.000 0.000 0.281 98 G C -0.062 174.868 174.900 0.050 0.000 1.382 98 G CA -0.126 44.933 45.100 -0.067 0.000 1.045 98 G HN 0.400 nan 8.290 nan 0.000 0.533 99 V N -3.939 116.045 119.914 0.117 0.000 3.156 99 V HA 0.946 5.066 4.120 0.000 0.000 0.310 99 V C -0.309 175.880 176.094 0.159 0.000 1.234 99 V CA -0.329 62.055 62.300 0.141 0.000 1.065 99 V CB 1.384 33.285 31.823 0.130 0.000 1.088 99 V HN 1.314 nan 8.190 nan 0.000 0.451 100 S N -0.459 115.334 115.700 0.156 0.000 2.567 100 S HA 0.773 5.243 4.470 0.000 0.000 0.270 100 S C -2.157 172.557 174.600 0.191 0.000 1.152 100 S CA -0.412 57.920 58.200 0.221 0.000 0.835 100 S CB 1.502 64.803 63.200 0.168 0.000 1.115 100 S HN 0.806 nan 8.310 nan 0.000 0.459 101 F N 4.087 124.141 119.950 0.173 0.000 2.426 101 F HA 0.538 5.065 4.527 0.000 0.000 0.348 101 F C 0.397 176.309 175.800 0.187 0.000 1.124 101 F CA -0.519 57.585 58.000 0.174 0.000 1.008 101 F CB 0.948 39.963 39.000 0.024 0.000 1.139 101 F HN 0.724 nan 8.300 nan 0.000 0.452 102 Y N -0.591 119.778 120.300 0.115 0.000 3.052 102 Y HA 0.720 5.270 4.550 0.000 0.000 0.361 102 Y C 0.327 176.289 175.900 0.103 0.000 1.255 102 Y CA -1.720 56.435 58.100 0.093 0.000 1.111 102 Y CB -0.103 38.388 38.460 0.052 0.000 1.361 102 Y HN 0.356 nan 8.280 nan 0.000 0.810 103 S N 1.680 117.263 115.700 -0.194 0.000 3.393 103 S HA -0.107 4.363 4.470 0.000 0.000 0.655 103 S C -1.040 173.574 174.600 0.024 0.000 0.634 103 S CA -0.512 57.575 58.200 -0.189 0.000 1.428 103 S CB -0.907 61.948 63.200 -0.575 0.000 0.998 103 S HN 0.554 nan 8.310 nan 0.000 0.915 104 K N 3.155 123.630 120.400 0.125 0.000 2.414 104 K HA 0.432 4.752 4.320 0.000 0.000 0.272 104 K C 0.887 177.580 176.600 0.155 0.000 0.993 104 K CA -0.225 56.131 56.287 0.116 0.000 0.964 104 K CB 0.330 32.894 32.500 0.107 0.000 0.925 104 K HN 0.652 nan 8.250 nan 0.000 0.487 105 I N -2.264 118.374 120.570 0.112 0.000 3.493 105 I HA 0.604 4.774 4.170 0.000 0.000 0.315 105 I C -0.620 175.546 176.117 0.081 0.000 1.202 105 I CA -1.130 60.249 61.300 0.133 0.000 0.943 105 I CB 1.278 39.343 38.000 0.108 0.000 1.349 105 I HN 0.851 nan 8.210 nan 0.000 0.480 106 C N -0.905 118.439 119.300 0.074 0.000 3.253 106 C HA 0.851 5.311 4.460 0.000 0.000 0.342 106 C C -0.155 174.859 174.990 0.040 0.000 1.306 106 C CA 0.028 59.073 59.018 0.045 0.000 1.207 106 C CB 1.020 28.781 27.740 0.035 0.000 1.479 106 C HN 1.431 nan 8.230 nan 0.000 0.469 107 G N 0.259 109.075 108.800 0.027 0.000 2.388 107 G HA2 0.697 4.657 3.960 0.000 0.000 0.330 107 G HA3 0.697 4.657 3.960 0.000 0.000 0.330 107 G C -1.359 173.551 174.900 0.016 0.000 1.142 107 G CA -0.613 44.501 45.100 0.023 0.000 0.908 107 G HN 1.404 nan 8.290 nan 0.000 0.473 108 V N 1.574 121.495 119.914 0.011 0.000 2.524 108 V HA 0.543 4.663 4.120 0.000 0.000 0.297 108 V C 0.055 176.151 176.094 0.002 0.000 1.035 108 V CA -0.840 61.459 62.300 -0.001 0.000 0.867 108 V CB 1.484 33.293 31.823 -0.023 0.000 1.004 108 V HN 1.052 nan 8.190 nan 0.000 0.426 109 S N 5.444 121.151 115.700 0.011 0.000 2.638 109 S HA 0.739 5.209 4.470 0.000 0.000 0.298 109 S C -0.591 174.017 174.600 0.012 0.000 1.111 109 S CA -0.880 57.330 58.200 0.016 0.000 1.027 109 S CB 1.943 65.160 63.200 0.028 0.000 1.064 109 S HN 0.420 nan 8.310 nan 0.000 0.525 110 I N 2.584 123.161 120.570 0.012 0.000 2.297 110 I HA 0.208 4.378 4.170 0.000 0.000 0.291 110 I C 0.108 176.239 176.117 0.022 0.000 1.033 110 I CA -0.824 60.480 61.300 0.007 0.000 1.253 110 I CB 0.567 38.567 38.000 -0.000 0.000 1.396 110 I HN 0.491 nan 8.210 nan 0.000 0.476 111 V N 8.358 128.289 119.914 0.028 0.000 2.742 111 V HA -0.164 3.956 4.120 0.000 0.000 0.302 111 V C 1.673 177.766 176.094 -0.002 0.000 1.133 111 V CA 0.867 63.178 62.300 0.018 0.000 1.284 111 V CB -0.696 31.137 31.823 0.017 0.000 0.850 111 V HN 0.949 nan 8.190 nan 0.000 0.494 112 R N 1.710 122.197 120.500 -0.022 0.000 3.884 112 R HA -0.283 4.057 4.340 0.000 0.000 0.464 112 R C 1.120 177.505 176.300 0.142 0.000 0.963 112 R CA 1.207 57.270 56.100 -0.062 0.000 1.408 112 R CB -1.413 28.806 30.300 -0.134 0.000 2.054 112 R HN 0.912 nan 8.270 nan 0.000 0.522 113 A N -1.475 121.423 122.820 0.129 0.000 1.995 113 A HA 0.368 4.688 4.320 0.000 0.000 0.200 113 A C 1.831 179.445 177.584 0.050 0.000 1.566 113 A CA 0.808 52.933 52.037 0.147 0.000 0.895 113 A CB -0.415 18.628 19.000 0.073 0.000 1.046 113 A HN 0.380 nan 8.150 nan 0.000 0.523 114 G N 0.185 108.997 108.800 0.021 0.000 2.421 114 G HA2 -0.116 3.844 3.960 0.000 0.000 0.217 114 G HA3 -0.116 3.844 3.960 0.000 0.000 0.217 114 G C 1.156 176.060 174.900 0.008 0.000 1.143 114 G CA 0.975 46.065 45.100 -0.016 0.000 0.784 114 G HN 0.613 nan 8.290 nan 0.000 0.541 115 E N 1.203 121.449 120.200 0.075 0.000 2.187 115 E HA -0.213 4.137 4.350 0.000 0.000 0.199 115 E C 2.622 179.273 176.600 0.084 0.000 1.004 115 E CA 1.353 57.822 56.400 0.115 0.000 0.813 115 E CB -0.220 29.594 29.700 0.189 0.000 0.736 115 E HN 0.605 nan 8.360 nan 0.000 0.468 116 S N -0.146 115.546 115.700 -0.013 0.000 2.584 116 S HA -0.061 4.410 4.470 0.000 0.000 0.240 116 S C 1.649 176.128 174.600 -0.202 0.000 0.975 116 S CA 0.780 58.758 58.200 -0.371 0.000 0.949 116 S CB -0.069 62.657 63.200 -0.791 0.000 0.761 116 S HN 0.220 nan 8.310 nan 0.000 0.536 117 M N 0.028 119.575 119.600 -0.089 0.000 2.304 117 M HA 0.240 4.720 4.480 0.000 0.000 0.281 117 M C 1.609 177.898 176.300 -0.018 0.000 1.014 117 M CA 0.021 55.286 55.300 -0.058 0.000 1.054 117 M CB 0.295 32.853 32.600 -0.069 0.000 1.551 117 M HN 0.263 nan 8.290 nan 0.000 0.548 118 E N 1.305 121.509 120.200 0.006 0.000 2.007 118 E HA -0.214 4.136 4.350 0.000 0.000 0.203 118 E C 1.919 178.530 176.600 0.019 0.000 1.020 118 E CA 2.158 58.571 56.400 0.021 0.000 0.845 118 E CB -0.315 29.411 29.700 0.043 0.000 0.779 118 E HN 0.489 nan 8.360 nan 0.000 0.466 119 S N 0.561 116.281 115.700 0.033 0.000 2.413 119 S HA -0.218 4.252 4.470 0.000 0.000 0.237 119 S C 2.109 176.715 174.600 0.011 0.000 1.044 119 S CA 1.342 59.561 58.200 0.031 0.000 1.024 119 S CB -1.059 62.172 63.200 0.052 0.000 0.829 119 S HN 0.399 nan 8.310 nan 0.000 0.475 120 G N 1.608 110.408 108.800 0.001 0.000 2.414 120 G HA2 -0.052 3.908 3.960 0.000 0.000 0.215 120 G HA3 -0.052 3.908 3.960 0.000 0.000 0.215 120 G C 1.334 176.220 174.900 -0.023 0.000 1.188 120 G CA 0.822 45.911 45.100 -0.017 0.000 0.783 120 G HN 0.484 nan 8.290 nan 0.000 0.537 121 L N 0.494 121.706 121.223 -0.018 0.000 2.083 121 L HA 0.097 4.437 4.340 0.000 0.000 0.209 121 L C 2.576 179.436 176.870 -0.016 0.000 1.083 121 L CA 1.348 56.176 54.840 -0.021 0.000 0.752 121 L CB -0.254 41.798 42.059 -0.012 0.000 0.899 121 L HN -0.001 nan 8.230 nan 0.000 0.433 122 R N -0.534 119.963 120.500 -0.005 0.000 2.316 122 R HA 0.078 4.418 4.340 0.000 0.000 0.202 122 R C 1.896 178.192 176.300 -0.007 0.000 1.029 122 R CA 0.862 56.962 56.100 -0.000 0.000 1.018 122 R CB -0.596 29.711 30.300 0.011 0.000 0.888 122 R HN 0.525 nan 8.270 nan 0.000 0.471 123 A N 0.188 122.999 122.820 -0.015 0.000 1.943 123 A HA -0.047 4.273 4.320 0.000 0.000 0.213 123 A C 2.028 179.595 177.584 -0.029 0.000 1.181 123 A CA 1.080 53.105 52.037 -0.020 0.000 0.653 123 A CB -0.069 18.915 19.000 -0.026 0.000 0.833 123 A HN 0.174 nan 8.150 nan 0.000 0.451 124 V N -4.410 115.481 119.914 -0.038 0.000 3.471 124 V HA 0.165 4.285 4.120 0.000 0.000 0.258 124 V C 0.474 176.539 176.094 -0.047 0.000 1.192 124 V CA 0.285 62.555 62.300 -0.049 0.000 1.116 124 V CB -0.643 31.139 31.823 -0.068 0.000 0.792 124 V HN 0.395 nan 8.190 nan 0.000 0.459 125 C N 2.813 122.092 119.300 -0.035 0.000 2.647 125 C HA 0.570 5.030 4.460 0.000 0.000 0.273 125 C C 0.517 175.501 174.990 -0.011 0.000 1.088 125 C CA -1.227 57.776 59.018 -0.026 0.000 1.529 125 C CB -0.956 26.767 27.740 -0.028 0.000 1.810 125 C HN 0.523 nan 8.230 nan 0.000 0.422 126 R N 1.278 121.774 120.500 -0.007 0.000 2.504 126 R HA 0.328 4.668 4.340 0.000 0.000 0.291 126 R C 1.359 177.663 176.300 0.007 0.000 0.974 126 R CA 1.238 57.339 56.100 0.001 0.000 1.077 126 R CB 0.021 30.322 30.300 0.002 0.000 0.926 126 R HN 1.041 nan 8.270 nan 0.000 0.407 127 G N 2.117 110.923 108.800 0.010 0.000 2.395 127 G HA2 -0.268 3.692 3.960 0.000 0.000 0.300 127 G HA3 -0.268 3.692 3.960 0.000 0.000 0.300 127 G C 0.124 175.033 174.900 0.016 0.000 0.998 127 G CA 0.367 45.476 45.100 0.014 0.000 1.046 127 G HN 0.514 nan 8.290 nan 0.000 0.513 128 V N -0.053 119.869 119.914 0.014 0.000 2.775 128 V HA 0.473 4.593 4.120 0.000 0.000 0.299 128 V C 1.239 177.344 176.094 0.019 0.000 1.062 128 V CA -0.812 61.498 62.300 0.016 0.000 1.063 128 V CB 0.655 32.485 31.823 0.011 0.000 0.994 128 V HN 0.516 nan 8.190 nan 0.000 0.483 129 R N 5.759 126.273 120.500 0.022 0.000 2.489 129 R HA 0.403 4.743 4.340 0.000 0.000 0.287 129 R C -0.713 175.600 176.300 0.021 0.000 1.053 129 R CA 0.125 56.238 56.100 0.021 0.000 1.036 129 R CB 0.388 30.700 30.300 0.021 0.000 0.966 129 R HN 0.627 nan 8.270 nan 0.000 0.432 130 I N 1.558 122.140 120.570 0.021 0.000 2.436 130 I HA 0.349 4.519 4.170 0.000 0.000 0.289 130 I C 0.495 176.625 176.117 0.021 0.000 1.010 130 I CA -0.576 60.738 61.300 0.023 0.000 1.098 130 I CB 2.222 40.239 38.000 0.029 0.000 1.266 130 I HN 0.625 nan 8.210 nan 0.000 0.434 131 G N 5.381 114.189 108.800 0.014 0.000 2.453 131 G HA2 0.650 4.610 3.960 0.000 0.000 0.323 131 G HA3 0.650 4.610 3.960 0.000 0.000 0.323 131 G C -1.010 173.900 174.900 0.016 0.000 1.198 131 G CA -0.627 44.477 45.100 0.005 0.000 0.959 131 G HN 0.442 nan 8.290 nan 0.000 0.482 132 K N 0.545 120.961 120.400 0.027 0.000 2.259 132 K HA 0.616 4.936 4.320 0.000 0.000 0.249 132 K C -1.159 175.462 176.600 0.035 0.000 0.942 132 K CA -0.752 55.575 56.287 0.065 0.000 0.816 132 K CB 2.863 35.460 32.500 0.162 0.000 1.155 132 K HN 0.331 nan 8.250 nan 0.000 0.428 133 I N 2.992 123.591 120.570 0.048 0.000 2.529 133 I HA 0.114 4.284 4.170 0.000 0.000 0.284 133 I C -1.305 174.848 176.117 0.060 0.000 1.088 133 I CA -0.896 60.418 61.300 0.023 0.000 1.062 133 I CB 1.759 39.741 38.000 -0.029 0.000 1.218 133 I HN 0.325 nan 8.210 nan 0.000 0.442 134 L N 8.313 129.608 121.223 0.120 0.000 2.255 134 L HA 0.591 4.931 4.340 0.000 0.000 0.289 134 L C -0.659 176.238 176.870 0.046 0.000 1.046 134 L CA 0.228 55.122 54.840 0.089 0.000 0.816 134 L CB 0.468 42.602 42.059 0.126 0.000 1.197 134 L HN 0.379 nan 8.230 nan 0.000 0.427 135 I N 4.131 124.709 120.570 0.013 0.000 2.707 135 I HA 0.517 4.687 4.170 0.000 0.000 0.309 135 I C -0.533 175.579 176.117 -0.009 0.000 1.001 135 I CA -0.798 60.499 61.300 -0.004 0.000 1.129 135 I CB 1.956 39.943 38.000 -0.021 0.000 1.308 135 I HN 0.603 nan 8.210 nan 0.000 0.466 136 Q N 3.570 123.361 119.800 -0.014 0.000 2.281 136 Q HA 0.340 4.680 4.340 0.000 0.000 0.263 136 Q C -1.318 174.666 176.000 -0.027 0.000 0.989 136 Q CA -0.720 55.072 55.803 -0.019 0.000 0.852 136 Q CB 1.737 30.468 28.738 -0.012 0.000 1.337 136 Q HN 0.416 nan 8.270 nan 0.000 0.418 137 R N 1.940 122.417 120.500 -0.038 0.000 2.641 137 R HA 0.193 4.533 4.340 0.000 0.000 0.269 137 R C -0.605 175.673 176.300 -0.037 0.000 1.074 137 R CA -0.338 55.733 56.100 -0.047 0.000 1.133 137 R CB 0.512 30.770 30.300 -0.070 0.000 1.029 137 R HN 0.717 nan 8.270 nan 0.000 0.488 138 D N 0.536 120.915 120.400 -0.035 0.000 2.339 138 D HA -0.002 4.638 4.640 0.000 0.000 0.245 138 D C 0.897 177.182 176.300 -0.026 0.000 1.115 138 D CA -0.116 53.869 54.000 -0.026 0.000 0.917 138 D CB 0.927 41.714 40.800 -0.022 0.000 1.192 138 D HN 0.283 nan 8.370 nan 0.000 0.428 139 E N 0.863 121.053 120.200 -0.017 0.000 2.204 139 E HA -0.074 4.276 4.350 0.000 0.000 0.194 139 E C 1.119 177.712 176.600 -0.012 0.000 0.989 139 E CA 1.077 57.469 56.400 -0.013 0.000 0.824 139 E CB 0.100 29.796 29.700 -0.008 0.000 0.756 139 E HN 0.492 nan 8.360 nan 0.000 0.477 140 T N -0.349 114.197 114.554 -0.012 0.000 3.205 140 T HA 0.015 4.365 4.350 0.000 0.000 0.238 140 T C 1.848 176.540 174.700 -0.013 0.000 0.974 140 T CA 0.781 62.876 62.100 -0.009 0.000 1.246 140 T CB -0.214 68.650 68.868 -0.006 0.000 1.007 140 T HN 0.038 nan 8.240 nan 0.000 0.414 141 T N 2.047 116.592 114.554 -0.016 0.000 3.007 141 T HA 0.286 4.636 4.350 0.000 0.000 0.270 141 T C 1.327 176.009 174.700 -0.031 0.000 1.107 141 T CA 0.771 62.860 62.100 -0.018 0.000 1.118 141 T CB -0.515 68.343 68.868 -0.016 0.000 0.889 141 T HN 0.619 nan 8.240 nan 0.000 0.506 142 A N 1.112 123.909 122.820 -0.039 0.000 2.739 142 A HA -0.169 4.151 4.320 0.000 0.000 0.296 142 A C 0.188 177.734 177.584 -0.063 0.000 1.488 142 A CA 0.660 52.659 52.037 -0.064 0.000 0.746 142 A CB -1.998 16.950 19.000 -0.087 0.000 1.047 142 A HN 0.470 nan 8.150 nan 0.000 0.477 143 E N -0.147 120.026 120.200 -0.045 0.000 2.133 143 E HA 0.559 4.909 4.350 0.000 0.000 0.274 143 E C -2.662 173.916 176.600 -0.037 0.000 0.930 143 E CA -2.271 54.106 56.400 -0.038 0.000 0.770 143 E CB 0.851 30.535 29.700 -0.026 0.000 1.104 143 E HN 0.296 nan 8.360 nan 0.000 0.403 144 P HA 0.005 nan 4.420 nan 0.000 0.262 144 P C -1.229 176.056 177.300 -0.025 0.000 1.199 144 P CA 0.340 63.419 63.100 -0.034 0.000 0.763 144 P CB 0.341 32.021 31.700 -0.034 0.000 0.790 145 K N 3.848 124.235 120.400 -0.022 0.000 2.371 145 K HA 0.452 4.772 4.320 0.000 0.000 0.251 145 K C -1.245 175.348 176.600 -0.011 0.000 0.934 145 K CA -1.077 55.201 56.287 -0.016 0.000 0.798 145 K CB 1.183 33.675 32.500 -0.013 0.000 1.204 145 K HN 0.159 nan 8.250 nan 0.000 0.427 146 L N 5.810 127.027 121.223 -0.010 0.000 2.319 146 L HA 0.260 4.600 4.340 0.000 0.000 0.280 146 L C 0.270 177.147 176.870 0.012 0.000 1.099 146 L CA 0.467 55.304 54.840 -0.006 0.000 0.828 146 L CB 0.580 42.627 42.059 -0.019 0.000 1.150 146 L HN 0.844 nan 8.230 nan 0.000 0.442 147 I N 4.503 125.095 120.570 0.037 0.000 3.445 147 I HA 0.145 4.315 4.170 0.000 0.000 0.288 147 I C -0.501 175.705 176.117 0.149 0.000 1.198 147 I CA -0.070 61.271 61.300 0.068 0.000 1.417 147 I CB 0.402 38.437 38.000 0.058 0.000 1.205 147 I HN 0.634 nan 8.210 nan 0.000 0.448 148 Y N 1.859 122.143 120.300 -0.026 0.000 2.713 148 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 148 Y C -1.845 174.039 175.900 -0.026 0.000 1.222 148 Y CA -1.115 56.971 58.100 -0.024 0.000 1.061 148 Y CB 1.222 39.668 38.460 -0.023 0.000 1.314 148 Y HN 0.224 nan 8.280 nan 0.000 0.453 149 E N 2.039 121.666 120.200 -0.954 0.000 2.393 149 E HA 0.495 4.846 4.350 0.000 0.000 0.282 149 E C -2.368 173.796 176.600 -0.727 0.000 1.096 149 E CA -1.222 54.800 56.400 -0.629 0.000 0.866 149 E CB 1.664 31.200 29.700 -0.272 0.000 1.232 149 E HN 0.391 nan 8.360 nan 0.000 0.431 150 K N 2.434 122.604 120.400 -0.384 0.000 2.729 150 K HA 0.379 4.699 4.320 0.000 0.000 0.269 150 K C -1.327 175.206 176.600 -0.111 0.000 1.065 150 K CA -0.294 55.858 56.287 -0.225 0.000 1.000 150 K CB 1.160 33.575 32.500 -0.142 0.000 1.283 150 K HN 0.638 nan 8.250 nan 0.000 0.491 151 L N 2.440 123.605 121.223 -0.096 0.000 2.286 151 L HA 0.636 4.976 4.340 0.000 0.000 0.265 151 L C -1.865 174.979 176.870 -0.043 0.000 1.012 151 L CA -2.246 52.558 54.840 -0.061 0.000 0.818 151 L CB 1.134 43.152 42.059 -0.068 0.000 1.337 151 L HN 0.312 nan 8.230 nan 0.000 0.438 152 P HA 0.050 nan 4.420 nan 0.000 0.268 152 P C 0.256 177.543 177.300 -0.022 0.000 1.204 152 P CA -0.199 62.891 63.100 -0.016 0.000 0.768 152 P CB 1.268 32.965 31.700 -0.005 0.000 0.842 153 A N 3.538 126.347 122.820 -0.018 0.000 1.997 153 A HA -0.201 4.119 4.320 0.000 0.000 0.221 153 A C 1.287 178.859 177.584 -0.019 0.000 1.172 153 A CA 2.086 54.111 52.037 -0.020 0.000 0.645 153 A CB -0.853 18.139 19.000 -0.013 0.000 0.813 153 A HN 0.710 nan 8.150 nan 0.000 0.454 154 D N -1.071 119.321 120.400 -0.013 0.000 2.643 154 D HA 0.103 4.743 4.640 0.000 0.000 0.244 154 D C 0.910 177.199 176.300 -0.017 0.000 1.257 154 D CA -0.393 53.599 54.000 -0.013 0.000 0.831 154 D CB -0.665 40.134 40.800 -0.002 0.000 1.043 154 D HN 0.463 nan 8.370 nan 0.000 0.488 155 I N 1.297 121.852 120.570 -0.025 0.000 2.761 155 I HA -0.281 3.889 4.170 0.000 0.000 0.266 155 I C 2.080 178.168 176.117 -0.048 0.000 1.239 155 I CA 0.939 62.220 61.300 -0.032 0.000 1.451 155 I CB 0.187 38.162 38.000 -0.041 0.000 1.096 155 I HN 0.000 nan 8.210 nan 0.000 0.465 156 R N 0.271 120.739 120.500 -0.052 0.000 2.161 156 R HA -0.026 4.314 4.340 0.000 0.000 0.213 156 R C 1.349 177.601 176.300 -0.080 0.000 1.055 156 R CA 0.704 56.761 56.100 -0.072 0.000 0.996 156 R CB -0.806 29.456 30.300 -0.064 0.000 0.901 156 R HN 0.403 nan 8.270 nan 0.000 0.456 157 E N 1.837 122.008 120.200 -0.049 0.000 2.158 157 E HA 0.004 4.354 4.350 0.000 0.000 0.191 157 E C 0.514 177.096 176.600 -0.030 0.000 0.982 157 E CA 0.491 56.870 56.400 -0.035 0.000 0.823 157 E CB 0.061 29.761 29.700 -0.001 0.000 0.766 157 E HN 0.449 nan 8.360 nan 0.000 0.468 158 R N 0.053 120.548 120.500 -0.009 0.000 2.543 158 R HA 0.312 4.652 4.340 0.000 0.000 0.268 158 R C -0.320 175.991 176.300 0.019 0.000 1.067 158 R CA -0.601 55.532 56.100 0.055 0.000 1.142 158 R CB 0.342 30.686 30.300 0.074 0.000 1.110 158 R HN -0.116 nan 8.270 nan 0.000 0.549 159 W N 0.443 121.731 121.300 -0.020 0.000 2.316 159 W HA 0.401 5.061 4.660 0.000 0.000 0.321 159 W C -0.214 176.296 176.519 -0.016 0.000 1.203 159 W CA -0.264 57.070 57.345 -0.018 0.000 1.214 159 W CB 1.284 30.734 29.460 -0.017 0.000 1.169 159 W HN 0.161 nan 8.180 nan 0.000 0.561 160 V N 5.917 125.953 119.914 0.202 0.000 2.555 160 V HA 0.502 4.622 4.120 0.000 0.000 0.302 160 V C -0.482 175.681 176.094 0.116 0.000 1.038 160 V CA -1.089 61.276 62.300 0.110 0.000 0.887 160 V CB 1.445 33.280 31.823 0.020 0.000 0.991 160 V HN 0.383 nan 8.190 nan 0.000 0.434 161 M N 7.585 127.235 119.600 0.083 0.000 2.103 161 M HA 0.338 4.818 4.480 0.000 0.000 0.350 161 M C -0.790 175.545 176.300 0.059 0.000 1.100 161 M CA -0.591 54.755 55.300 0.077 0.000 1.042 161 M CB 0.824 33.455 32.600 0.053 0.000 1.368 161 M HN 0.539 nan 8.290 nan 0.000 0.404 162 L N 5.532 126.796 121.223 0.068 0.000 2.315 162 L HA 0.386 4.726 4.340 0.000 0.000 0.283 162 L C -1.165 175.784 176.870 0.132 0.000 1.089 162 L CA -0.071 54.791 54.840 0.036 0.000 0.833 162 L CB 0.303 42.312 42.059 -0.083 0.000 1.170 162 L HN 0.399 nan 8.230 nan 0.000 0.442 163 L N 5.518 126.788 121.223 0.079 0.000 2.282 163 L HA 0.570 4.910 4.340 0.000 0.000 0.288 163 L C -0.525 176.394 176.870 0.082 0.000 1.033 163 L CA -0.133 54.753 54.840 0.076 0.000 0.807 163 L CB 0.997 43.065 42.059 0.016 0.000 1.209 163 L HN 0.621 nan 8.230 nan 0.000 0.423 164 D N 4.203 124.664 120.400 0.102 0.000 2.369 164 D HA 0.261 4.901 4.640 0.000 0.000 0.212 164 D C -2.278 173.970 176.300 -0.088 0.000 1.326 164 D CA -0.990 53.046 54.000 0.060 0.000 0.933 164 D CB 2.319 43.242 40.800 0.205 0.000 1.516 164 D HN 0.083 nan 8.370 nan 0.000 0.557 165 P HA -0.105 nan 4.420 nan 0.000 0.214 165 P C 0.486 177.614 177.300 -0.286 0.000 1.169 165 P CA 1.347 64.150 63.100 -0.495 0.000 0.908 165 P CB 0.199 31.253 31.700 -1.077 0.000 0.791 166 M N -1.690 117.819 119.600 -0.151 0.000 2.409 166 M HA 0.284 4.764 4.480 0.000 0.000 0.329 166 M C -0.268 176.019 176.300 -0.021 0.000 1.180 166 M CA -0.690 54.580 55.300 -0.049 0.000 1.053 166 M CB 0.837 33.454 32.600 0.027 0.000 1.586 166 M HN -0.082 nan 8.290 nan 0.000 0.461 167 C N 1.969 121.259 119.300 -0.017 0.000 3.296 167 C HA 0.703 5.163 4.460 0.000 0.000 0.317 167 C C 0.805 175.800 174.990 0.007 0.000 1.040 167 C CA -0.184 58.843 59.018 0.014 0.000 1.352 167 C CB -0.583 27.153 27.740 -0.007 0.000 1.797 167 C HN 1.019 nan 8.230 nan 0.000 0.552 168 A N 2.847 125.674 122.820 0.012 0.000 1.982 168 A HA 0.186 4.506 4.320 0.000 0.000 0.217 168 A C 1.978 179.584 177.584 0.036 0.000 1.457 168 A CA 1.415 53.467 52.037 0.025 0.000 0.654 168 A CB -0.803 18.207 19.000 0.016 0.000 1.150 168 A HN 0.633 nan 8.150 nan 0.000 0.509 169 T N -1.756 112.815 114.554 0.029 0.000 3.057 169 T HA 0.351 4.701 4.350 0.000 0.000 0.254 169 T C 1.016 175.718 174.700 0.003 0.000 1.094 169 T CA 1.479 63.598 62.100 0.032 0.000 1.088 169 T CB -0.352 68.520 68.868 0.007 0.000 0.934 169 T HN 1.648 nan 8.240 nan 0.000 0.497 170 A N -0.531 122.289 122.820 -0.000 0.000 3.153 170 A HA -0.178 4.142 4.320 0.000 0.000 0.265 170 A C 1.857 179.426 177.584 -0.024 0.000 1.212 170 A CA 1.822 53.857 52.037 -0.003 0.000 1.018 170 A CB -2.446 16.544 19.000 -0.017 0.000 1.130 170 A HN 0.707 nan 8.150 nan 0.000 0.873 171 G N -0.893 107.888 108.800 -0.032 0.000 2.514 171 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 171 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 171 G C 1.690 176.566 174.900 -0.040 0.000 1.198 171 G CA 1.815 46.891 45.100 -0.041 0.000 0.780 171 G HN 0.950 nan 8.290 nan 0.000 0.565 172 S N -0.313 115.359 115.700 -0.046 0.000 2.368 172 S HA -0.081 4.389 4.470 0.000 0.000 0.224 172 S C 2.519 177.079 174.600 -0.068 0.000 1.029 172 S CA 1.075 59.246 58.200 -0.048 0.000 0.988 172 S CB -0.248 62.927 63.200 -0.042 0.000 0.838 172 S HN 0.165 nan 8.310 nan 0.000 0.462 173 V N 0.807 120.670 119.914 -0.084 0.000 2.490 173 V HA -0.224 3.896 4.120 0.000 0.000 0.250 173 V C 2.300 178.287 176.094 -0.177 0.000 1.061 173 V CA 1.378 63.566 62.300 -0.188 0.000 1.064 173 V CB -0.803 30.863 31.823 -0.263 0.000 0.670 173 V HN 0.593 nan 8.190 nan 0.000 0.461 174 C N -0.490 118.776 119.300 -0.056 0.000 2.450 174 C HA -0.045 4.415 4.460 0.000 0.000 0.279 174 C C 2.743 177.778 174.990 0.075 0.000 1.335 174 C CA 0.912 59.994 59.018 0.106 0.000 1.749 174 C CB -0.638 27.178 27.740 0.126 0.000 1.963 174 C HN 0.551 nan 8.230 nan 0.000 0.501 175 K N 1.908 122.305 120.400 -0.004 0.000 2.155 175 K HA 0.072 4.392 4.320 0.000 0.000 0.203 175 K C 1.948 178.504 176.600 -0.074 0.000 1.052 175 K CA 1.573 57.848 56.287 -0.019 0.000 0.948 175 K CB -0.394 32.090 32.500 -0.025 0.000 0.728 175 K HN 0.335 nan 8.250 nan 0.000 0.448 176 A N 0.638 123.391 122.820 -0.111 0.000 1.898 176 A HA -0.028 4.292 4.320 0.000 0.000 0.216 176 A C 2.153 179.614 177.584 -0.205 0.000 1.181 176 A CA 1.410 53.361 52.037 -0.142 0.000 0.620 176 A CB -0.572 18.337 19.000 -0.153 0.000 0.819 176 A HN 0.322 nan 8.150 nan 0.000 0.442 177 I N -0.640 119.757 120.570 -0.288 0.000 2.493 177 I HA -0.215 3.955 4.170 0.000 0.000 0.254 177 I C 2.490 178.311 176.117 -0.493 0.000 1.160 177 I CA 1.431 62.454 61.300 -0.462 0.000 1.445 177 I CB -0.264 37.297 38.000 -0.731 0.000 1.086 177 I HN 0.510 nan 8.210 nan 0.000 0.433 178 E N 0.883 120.890 120.200 -0.320 0.000 2.047 178 E HA -0.194 4.156 4.350 0.000 0.000 0.191 178 E C 2.336 178.856 176.600 -0.133 0.000 0.987 178 E CA 1.879 58.177 56.400 -0.169 0.000 0.799 178 E CB 0.130 29.828 29.700 -0.004 0.000 0.752 178 E HN 0.426 nan 8.360 nan 0.000 0.449 179 V N -0.629 119.214 119.914 -0.119 0.000 2.515 179 V HA -0.195 3.925 4.120 0.000 0.000 0.250 179 V C 2.192 178.219 176.094 -0.112 0.000 1.058 179 V CA 1.237 63.478 62.300 -0.098 0.000 1.064 179 V CB -0.645 31.125 31.823 -0.088 0.000 0.675 179 V HN 0.172 nan 8.190 nan 0.000 0.461 180 L N -0.472 120.664 121.223 -0.145 0.000 2.005 180 L HA -0.046 4.294 4.340 0.000 0.000 0.207 180 L C 2.690 179.477 176.870 -0.139 0.000 1.072 180 L CA 1.754 56.509 54.840 -0.141 0.000 0.744 180 L CB -0.649 41.310 42.059 -0.167 0.000 0.895 180 L HN 0.267 nan 8.230 nan 0.000 0.433 181 L N 0.152 121.272 121.223 -0.170 0.000 1.971 181 L HA -0.227 4.113 4.340 0.000 0.000 0.215 181 L C 2.386 179.199 176.870 -0.095 0.000 1.072 181 L CA 1.563 56.319 54.840 -0.141 0.000 0.758 181 L CB -0.681 41.283 42.059 -0.158 0.000 0.889 181 L HN 0.361 nan 8.230 nan 0.000 0.433 182 R N 0.606 121.057 120.500 -0.081 0.000 2.500 182 R HA -0.054 4.287 4.340 0.000 0.000 0.212 182 R C 0.751 177.016 176.300 -0.060 0.000 1.330 182 R CA 0.753 56.818 56.100 -0.058 0.000 1.262 182 R CB -0.404 29.869 30.300 -0.046 0.000 0.998 182 R HN 0.448 nan 8.270 nan 0.000 0.484 183 L N -1.153 120.028 121.223 -0.070 0.000 3.360 183 L HA 0.352 4.692 4.340 0.000 0.000 0.303 183 L C 0.812 177.643 176.870 -0.065 0.000 1.218 183 L CA 0.246 55.047 54.840 -0.065 0.000 1.059 183 L CB 1.208 43.223 42.059 -0.073 0.000 1.468 183 L HN 0.591 nan 8.230 nan 0.000 0.614 184 G N 0.838 109.596 108.800 -0.070 0.000 2.218 184 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 184 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 184 G C 0.308 175.153 174.900 -0.092 0.000 0.994 184 G CA 0.070 45.127 45.100 -0.072 0.000 0.637 184 G HN 0.192 nan 8.290 nan 0.000 0.505 185 V N -0.425 119.425 119.914 -0.106 0.000 2.715 185 V HA 0.656 4.776 4.120 0.000 0.000 0.299 185 V C 0.383 176.388 176.094 -0.149 0.000 1.054 185 V CA -0.948 61.271 62.300 -0.134 0.000 1.077 185 V CB 1.243 32.986 31.823 -0.132 0.000 0.972 185 V HN 0.210 nan 8.190 nan 0.000 0.484 186 K N 3.915 124.200 120.400 -0.191 0.000 2.276 186 K HA 0.178 4.498 4.320 0.000 0.000 0.283 186 K C 0.950 177.446 176.600 -0.174 0.000 1.044 186 K CA 0.129 56.302 56.287 -0.189 0.000 0.944 186 K CB 1.591 33.935 32.500 -0.261 0.000 1.012 186 K HN 0.978 nan 8.250 nan 0.000 0.472 187 E N 2.495 122.626 120.200 -0.115 0.000 2.058 187 E HA -0.246 4.104 4.350 0.000 0.000 0.194 187 E C 0.297 176.865 176.600 -0.052 0.000 0.997 187 E CA 1.774 58.127 56.400 -0.079 0.000 0.801 187 E CB 0.304 30.001 29.700 -0.005 0.000 0.746 187 E HN 0.549 nan 8.360 nan 0.000 0.450 188 E N 0.042 120.208 120.200 -0.057 0.000 2.533 188 E HA -0.076 4.274 4.350 0.000 0.000 0.201 188 E C 1.055 177.589 176.600 -0.110 0.000 1.097 188 E CA 0.448 56.834 56.400 -0.022 0.000 0.887 188 E CB -0.068 29.630 29.700 -0.005 0.000 0.855 188 E HN 0.167 nan 8.360 nan 0.000 0.540 189 R N 0.199 120.536 120.500 -0.272 0.000 2.509 189 R HA 0.352 4.692 4.340 0.000 0.000 0.300 189 R C -0.191 176.060 176.300 -0.082 0.000 0.985 189 R CA -0.169 55.596 56.100 -0.559 0.000 1.092 189 R CB 0.541 30.280 30.300 -0.935 0.000 1.237 189 R HN 0.194 nan 8.270 nan 0.000 0.546 190 I N 1.786 122.364 120.570 0.013 0.000 2.359 190 I HA 0.337 4.507 4.170 0.000 0.000 0.294 190 I C -0.281 175.927 176.117 0.151 0.000 0.987 190 I CA -0.602 60.727 61.300 0.048 0.000 1.225 190 I CB 1.678 39.646 38.000 -0.053 0.000 1.366 190 I HN -0.107 nan 8.210 nan 0.000 0.466 191 I N 6.505 127.178 120.570 0.172 0.000 2.418 191 I HA 0.283 4.453 4.170 0.000 0.000 0.287 191 I C -0.614 175.636 176.117 0.221 0.000 1.008 191 I CA -0.467 60.957 61.300 0.208 0.000 1.104 191 I CB 1.888 40.006 38.000 0.196 0.000 1.264 191 I HN 0.477 nan 8.210 nan 0.000 0.438 192 F N 7.324 127.296 119.950 0.036 0.000 2.375 192 F HA 0.400 4.927 4.527 0.000 0.000 0.362 192 F C -0.283 175.507 175.800 -0.018 0.000 1.129 192 F CA -0.877 57.115 58.000 -0.013 0.000 1.154 192 F CB 0.852 39.821 39.000 -0.052 0.000 1.205 192 F HN 0.125 nan 8.300 nan 0.000 0.513 193 V N 6.921 126.970 119.914 0.225 0.000 2.348 193 V HA 0.190 4.310 4.120 0.000 0.000 0.270 193 V C -0.102 175.857 176.094 -0.225 0.000 1.037 193 V CA -0.444 61.835 62.300 -0.035 0.000 0.872 193 V CB 0.895 32.721 31.823 0.004 0.000 1.002 193 V HN 0.742 nan 8.190 nan 0.000 0.464 194 N N 4.934 123.383 118.700 -0.419 0.000 2.242 194 N HA 0.380 5.120 4.740 0.000 0.000 0.292 194 N C 0.080 175.410 175.510 -0.300 0.000 1.125 194 N CA -0.687 52.074 53.050 -0.481 0.000 0.783 194 N CB 2.427 40.370 38.487 -0.906 0.000 1.558 194 N HN 0.243 nan 8.380 nan 0.000 0.472 195 I N 1.251 121.670 120.570 -0.252 0.000 2.368 195 I HA 0.212 4.382 4.170 0.000 0.000 0.238 195 I C 1.087 177.142 176.117 -0.102 0.000 1.076 195 I CA 0.677 61.886 61.300 -0.151 0.000 1.397 195 I CB -0.460 37.460 38.000 -0.133 0.000 1.141 195 I HN 0.475 nan 8.210 nan 0.000 0.430 196 L N -0.094 121.072 121.223 -0.096 0.000 2.333 196 L HA 0.715 5.055 4.340 0.000 0.000 0.269 196 L C -0.940 175.886 176.870 -0.073 0.000 1.010 196 L CA -0.456 54.359 54.840 -0.042 0.000 0.818 196 L CB 2.214 44.293 42.059 0.034 0.000 1.306 196 L HN 0.208 nan 8.230 nan 0.000 0.430 197 A N 2.228 125.022 122.820 -0.043 0.000 2.594 197 A HA 0.800 5.120 4.320 0.000 0.000 0.296 197 A C -1.589 175.989 177.584 -0.009 0.000 1.061 197 A CA -0.173 51.836 52.037 -0.047 0.000 0.689 197 A CB 1.429 20.368 19.000 -0.101 0.000 1.280 197 A HN 0.794 nan 8.150 nan 0.000 0.406 198 A N 2.214 125.035 122.820 0.001 0.000 2.325 198 A HA 0.836 5.156 4.320 0.000 0.000 0.333 198 A C -1.871 175.722 177.584 0.015 0.000 1.155 198 A CA -1.912 50.137 52.037 0.020 0.000 0.814 198 A CB 0.579 19.599 19.000 0.034 0.000 1.206 198 A HN 0.449 nan 8.150 nan 0.000 0.482 199 P HA -0.268 nan 4.420 nan 0.000 0.218 199 P C 1.007 178.331 177.300 0.039 0.000 1.154 199 P CA 1.927 65.060 63.100 0.055 0.000 0.872 199 P CB 0.174 31.920 31.700 0.077 0.000 0.790 200 Q N -1.158 118.664 119.800 0.036 0.000 2.046 200 Q HA -0.043 4.297 4.340 0.000 0.000 0.200 200 Q C 2.512 178.510 176.000 -0.003 0.000 0.975 200 Q CA 1.856 57.678 55.803 0.032 0.000 0.836 200 Q CB -1.715 27.049 28.738 0.043 0.000 0.896 200 Q HN 0.253 nan 8.270 nan 0.000 0.428 201 G N 1.711 110.505 108.800 -0.010 0.000 2.442 201 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 201 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 201 G C 1.402 176.241 174.900 -0.101 0.000 1.141 201 G CA 1.100 46.181 45.100 -0.032 0.000 0.763 201 G HN 0.538 nan 8.290 nan 0.000 0.554 202 I N -2.791 117.689 120.570 -0.150 0.000 3.684 202 I HA 0.323 4.493 4.170 0.000 0.000 0.304 202 I C 1.683 177.507 176.117 -0.487 0.000 1.278 202 I CA 0.516 61.626 61.300 -0.316 0.000 1.272 202 I CB 0.055 37.900 38.000 -0.259 0.000 1.029 202 I HN 0.079 nan 8.210 nan 0.000 0.458 203 E N 1.292 121.326 120.200 -0.278 0.000 2.216 203 E HA -0.016 4.334 4.350 0.000 0.000 0.192 203 E C 2.101 178.673 176.600 -0.045 0.000 0.973 203 E CA 0.036 56.333 56.400 -0.173 0.000 0.851 203 E CB 0.194 29.968 29.700 0.122 0.000 0.804 203 E HN 0.401 nan 8.360 nan 0.000 0.477 204 R N 1.270 121.728 120.500 -0.070 0.000 2.075 204 R HA -0.086 4.254 4.340 0.000 0.000 0.226 204 R C 2.488 178.736 176.300 -0.087 0.000 1.114 204 R CA 1.339 57.409 56.100 -0.050 0.000 0.972 204 R CB -0.164 30.110 30.300 -0.042 0.000 0.869 204 R HN 0.177 nan 8.270 nan 0.000 0.437 205 V N -1.459 118.362 119.914 -0.154 0.000 2.407 205 V HA -0.137 3.983 4.120 0.000 0.000 0.248 205 V C 1.896 177.939 176.094 -0.085 0.000 1.055 205 V CA 1.520 63.723 62.300 -0.162 0.000 1.049 205 V CB -0.941 30.705 31.823 -0.294 0.000 0.662 205 V HN 0.205 nan 8.190 nan 0.000 0.455 206 F N 0.416 120.327 119.950 -0.064 0.000 2.748 206 F HA 0.138 4.665 4.527 -0.000 0.000 0.299 206 F C 2.496 178.331 175.800 0.060 0.000 1.154 206 F CA 1.142 59.141 58.000 -0.002 0.000 1.446 206 F CB 0.095 39.044 39.000 -0.085 0.000 1.112 206 F HN 0.171 nan 8.300 nan 0.000 0.584 207 K N 0.680 121.182 120.400 0.171 0.000 2.168 207 K HA -0.098 4.222 4.320 0.000 0.000 0.201 207 K C 1.756 178.343 176.600 -0.021 0.000 1.049 207 K CA 0.792 57.141 56.287 0.104 0.000 0.974 207 K CB 0.136 32.678 32.500 0.071 0.000 0.792 207 K HN 0.131 nan 8.250 nan 0.000 0.463 208 E N -0.213 119.899 120.200 -0.148 0.000 2.004 208 E HA -0.108 4.242 4.350 0.000 0.000 0.192 208 E C -0.297 176.006 176.600 -0.496 0.000 0.987 208 E CA 1.320 57.442 56.400 -0.464 0.000 0.822 208 E CB 0.084 29.343 29.700 -0.735 0.000 0.779 208 E HN 0.248 nan 8.360 nan 0.000 0.458 209 Y N -0.597 119.732 120.300 0.048 0.000 2.944 209 Y HA 0.308 4.858 4.550 0.000 0.000 0.335 209 Y C -2.077 173.916 175.900 0.155 0.000 1.075 209 Y CA -2.398 55.739 58.100 0.062 0.000 1.240 209 Y CB 1.162 39.629 38.460 0.012 0.000 1.167 209 Y HN 0.201 nan 8.280 nan 0.000 0.555 210 P HA -0.196 nan 4.420 nan 0.000 0.218 210 P C 0.743 178.173 177.300 0.218 0.000 1.146 210 P CA 1.677 64.928 63.100 0.252 0.000 0.813 210 P CB 0.297 32.081 31.700 0.141 0.000 0.778 211 K N -0.823 119.697 120.400 0.200 0.000 2.400 211 K HA 0.073 4.393 4.320 0.000 0.000 0.194 211 K C 0.922 177.639 176.600 0.194 0.000 1.033 211 K CA 0.052 56.430 56.287 0.152 0.000 1.021 211 K CB -0.221 32.338 32.500 0.098 0.000 0.808 211 K HN 0.122 nan 8.250 nan 0.000 0.505 212 V N 0.238 120.313 119.914 0.269 0.000 3.566 212 V HA 0.166 4.286 4.120 0.000 0.000 0.301 212 V C 0.102 176.430 176.094 0.389 0.000 1.105 212 V CA -0.767 61.693 62.300 0.266 0.000 1.142 212 V CB 0.533 32.476 31.823 0.199 0.000 1.107 212 V HN 0.038 nan 8.190 nan 0.000 0.481 213 R N 1.432 122.136 120.500 0.340 0.000 2.740 213 R HA 0.777 5.117 4.340 0.000 0.000 0.282 213 R C -0.776 175.747 176.300 0.373 0.000 0.969 213 R CA -0.753 55.558 56.100 0.351 0.000 0.918 213 R CB 1.692 32.147 30.300 0.258 0.000 1.175 213 R HN 1.046 nan 8.270 nan 0.000 0.464 214 M N 3.562 123.395 119.600 0.388 0.000 2.267 214 M HA 0.465 4.945 4.480 0.000 0.000 0.289 214 M C -1.659 174.717 176.300 0.126 0.000 1.043 214 M CA -0.760 54.693 55.300 0.256 0.000 0.928 214 M CB 1.897 34.626 32.600 0.214 0.000 1.613 214 M HN 0.319 nan 8.290 nan 0.000 0.450 215 V N 3.921 123.847 119.914 0.021 0.000 2.326 215 V HA 0.509 4.629 4.120 0.000 0.000 0.281 215 V C -0.229 175.803 176.094 -0.103 0.000 1.015 215 V CA -0.311 61.981 62.300 -0.014 0.000 0.823 215 V CB 1.558 33.380 31.823 -0.001 0.000 1.009 215 V HN 0.919 nan 8.190 nan 0.000 0.436 216 T N 3.479 117.981 114.554 -0.087 0.000 2.887 216 T HA 0.641 4.991 4.350 0.000 0.000 0.288 216 T C 0.954 175.615 174.700 -0.066 0.000 1.021 216 T CA 0.345 62.371 62.100 -0.122 0.000 1.000 216 T CB 1.944 70.726 68.868 -0.143 0.000 1.034 216 T HN 0.670 nan 8.240 nan 0.000 0.467 217 A N 2.721 125.500 122.820 -0.068 0.000 2.021 217 A HA 0.707 5.027 4.320 0.000 0.000 0.216 217 A C 0.995 178.568 177.584 -0.018 0.000 1.163 217 A CA 0.854 52.870 52.037 -0.036 0.000 0.676 217 A CB -0.267 18.714 19.000 -0.032 0.000 0.818 217 A HN 1.380 nan 8.150 nan 0.000 0.453 218 A N -1.850 120.956 122.820 -0.023 0.000 2.594 218 A HA 0.514 4.834 4.320 0.000 0.000 0.296 218 A C -1.340 176.241 177.584 -0.006 0.000 1.056 218 A CA 0.135 52.169 52.037 -0.004 0.000 0.693 218 A CB 0.600 19.605 19.000 0.009 0.000 1.278 218 A HN 1.174 nan 8.150 nan 0.000 0.408 219 V N 2.669 122.590 119.914 0.011 0.000 2.409 219 V HA 0.501 4.621 4.120 0.000 0.000 0.290 219 V C -0.288 175.823 176.094 0.028 0.000 1.017 219 V CA -0.402 61.907 62.300 0.016 0.000 0.841 219 V CB 1.012 32.852 31.823 0.028 0.000 1.003 219 V HN 0.985 nan 8.190 nan 0.000 0.426 220 D N 4.093 124.511 120.400 0.031 0.000 1.889 220 D HA 0.165 4.805 4.640 0.000 0.000 0.278 220 D C 0.843 177.166 176.300 0.038 0.000 1.077 220 D CA 0.421 54.443 54.000 0.037 0.000 0.968 220 D CB 0.497 41.324 40.800 0.045 0.000 1.201 220 D HN 0.450 nan 8.370 nan 0.000 0.448 221 I N -1.504 119.089 120.570 0.039 0.000 4.738 221 I HA 0.111 4.281 4.170 0.000 0.000 0.315 221 I C 0.126 176.265 176.117 0.037 0.000 1.214 221 I CA 0.506 61.829 61.300 0.038 0.000 1.337 221 I CB 0.159 38.179 38.000 0.033 0.000 1.433 221 I HN 0.577 nan 8.210 nan 0.000 0.472 222 C N -0.696 118.626 119.300 0.037 0.000 3.253 222 C HA 0.556 5.016 4.460 0.000 0.000 0.362 222 C C -1.097 173.915 174.990 0.038 0.000 1.487 222 C CA -1.113 57.924 59.018 0.031 0.000 1.179 222 C CB 1.002 28.754 27.740 0.020 0.000 1.660 222 C HN 0.063 nan 8.230 nan 0.000 0.438 223 L N 1.888 123.125 121.223 0.024 0.000 2.286 223 L HA 0.627 4.967 4.340 0.000 0.000 0.265 223 L C 0.315 177.189 176.870 0.006 0.000 1.012 223 L CA -0.446 54.415 54.840 0.035 0.000 0.818 223 L CB 1.574 43.649 42.059 0.026 0.000 1.337 223 L HN 1.028 nan 8.230 nan 0.000 0.438 224 N N -1.804 116.916 118.700 0.033 0.000 2.776 224 N HA 0.245 4.986 4.740 0.000 0.000 0.319 224 N C 0.347 175.829 175.510 -0.047 0.000 1.316 224 N CA -0.710 52.346 53.050 0.009 0.000 0.890 224 N CB 0.990 39.508 38.487 0.051 0.000 1.165 224 N HN 0.389 nan 8.380 nan 0.000 0.596 225 S N -0.799 114.884 115.700 -0.029 0.000 2.420 225 S HA -0.085 4.385 4.470 0.000 0.000 0.237 225 S C 1.356 175.962 174.600 0.009 0.000 1.023 225 S CA 0.900 59.072 58.200 -0.047 0.000 0.991 225 S CB -0.372 62.828 63.200 0.001 0.000 0.792 225 S HN 0.413 nan 8.310 nan 0.000 0.488 226 R N -0.442 120.144 120.500 0.144 0.000 2.426 226 R HA 0.168 4.508 4.340 0.000 0.000 0.263 226 R C -0.480 176.119 176.300 0.499 0.000 0.961 226 R CA -0.235 56.082 56.100 0.363 0.000 1.086 226 R CB -0.416 30.141 30.300 0.428 0.000 1.186 226 R HN 0.472 nan 8.270 nan 0.000 0.537 227 Y N -2.876 117.496 120.300 0.120 0.000 4.899 227 Y HA -0.362 4.188 4.550 0.000 0.000 0.241 227 Y C -0.106 175.801 175.900 0.012 0.000 0.976 227 Y CA 0.595 58.717 58.100 0.036 0.000 1.952 227 Y CB -2.498 35.940 38.460 -0.036 0.000 1.496 227 Y HN 0.134 nan 8.280 nan 0.000 0.545 228 Y N 0.607 120.995 120.300 0.147 0.000 2.336 228 Y HA 0.313 4.863 4.550 0.000 0.000 0.331 228 Y C 1.172 177.118 175.900 0.076 0.000 1.211 228 Y CA -0.689 57.475 58.100 0.106 0.000 1.346 228 Y CB 0.355 38.866 38.460 0.085 0.000 1.271 228 Y HN -0.087 nan 8.280 nan 0.000 0.538 229 I N 4.020 124.719 120.570 0.216 0.000 2.517 229 I HA -0.050 4.120 4.170 0.000 0.000 0.285 229 I C 1.203 177.406 176.117 0.143 0.000 1.106 229 I CA -0.215 61.169 61.300 0.140 0.000 1.402 229 I CB 0.443 38.511 38.000 0.114 0.000 1.399 229 I HN 0.629 nan 8.210 nan 0.000 0.535 230 V N 4.770 124.745 119.914 0.102 0.000 2.229 230 V HA -0.067 4.053 4.120 0.000 0.000 0.243 230 V C -0.448 175.685 176.094 0.065 0.000 1.042 230 V CA 1.089 63.436 62.300 0.079 0.000 1.000 230 V CB -2.315 29.541 31.823 0.054 0.000 0.637 230 V HN 0.616 nan 8.190 nan 0.000 0.446 231 P HA 0.020 nan 4.420 nan 0.000 0.215 231 P C 1.388 178.728 177.300 0.068 0.000 1.157 231 P CA 2.221 65.352 63.100 0.051 0.000 0.874 231 P CB -0.857 30.871 31.700 0.046 0.000 0.790 232 G N -0.663 108.189 108.800 0.086 0.000 2.531 232 G HA2 -0.283 3.677 3.960 0.000 0.000 0.477 232 G HA3 -0.283 3.677 3.960 0.000 0.000 0.477 232 G C 0.672 175.649 174.900 0.128 0.000 1.342 232 G CA 0.534 45.704 45.100 0.117 0.000 0.911 232 G HN 0.310 nan 8.290 nan 0.000 0.532 233 I N 0.316 120.987 120.570 0.168 0.000 4.779 233 I HA 0.403 4.573 4.170 0.000 0.000 0.339 233 I C 1.442 177.654 176.117 0.159 0.000 1.293 233 I CA 0.779 62.191 61.300 0.188 0.000 1.324 233 I CB 0.345 38.518 38.000 0.288 0.000 1.424 233 I HN 1.635 nan 8.210 nan 0.000 0.489 234 G N 2.033 110.943 108.800 0.183 0.000 2.513 234 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 234 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 234 G C -0.665 174.407 174.900 0.286 0.000 1.176 234 G CA 0.015 45.207 45.100 0.153 0.000 0.967 234 G HN 0.278 nan 8.290 nan 0.000 0.587 235 D N 0.099 120.624 120.400 0.209 0.000 2.479 235 D HA 0.577 5.217 4.640 0.000 0.000 0.218 235 D C 1.142 177.567 176.300 0.209 0.000 1.131 235 D CA -0.326 53.831 54.000 0.261 0.000 0.916 235 D CB -0.045 40.883 40.800 0.213 0.000 1.022 235 D HN 0.387 nan 8.370 nan 0.000 0.515 236 F N 3.067 123.109 119.950 0.154 0.000 2.192 236 F HA -0.053 4.474 4.527 0.000 0.000 0.301 236 F C 2.024 177.936 175.800 0.186 0.000 1.079 236 F CA 1.980 60.089 58.000 0.181 0.000 1.303 236 F CB -0.138 38.977 39.000 0.193 0.000 1.024 236 F HN 0.473 nan 8.300 nan 0.000 0.494 237 G N -0.497 108.571 108.800 0.446 0.000 2.404 237 G HA2 -0.240 3.720 3.960 0.000 0.000 0.215 237 G HA3 -0.240 3.720 3.960 0.000 0.000 0.215 237 G C 1.422 176.549 174.900 0.379 0.000 1.174 237 G CA 0.962 46.340 45.100 0.463 0.000 0.780 237 G HN 0.302 nan 8.290 nan 0.000 0.537 238 D N 0.365 120.881 120.400 0.193 0.000 2.144 238 D HA -0.022 4.618 4.640 0.000 0.000 0.200 238 D C 2.705 178.987 176.300 -0.029 0.000 0.978 238 D CA 0.465 54.527 54.000 0.103 0.000 0.833 238 D CB -0.133 40.700 40.800 0.055 0.000 0.961 238 D HN 0.252 nan 8.370 nan 0.000 0.470 239 R N -0.566 119.813 120.500 -0.201 0.000 2.115 239 R HA -0.111 4.229 4.340 0.000 0.000 0.230 239 R C 2.165 178.067 176.300 -0.663 0.000 1.111 239 R CA 0.635 56.373 56.100 -0.603 0.000 0.976 239 R CB -0.258 29.417 30.300 -1.041 0.000 0.870 239 R HN 0.301 nan 8.270 nan 0.000 0.445 240 Y N 0.031 120.033 120.300 -0.497 0.000 2.176 240 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 240 Y C 1.545 177.264 175.900 -0.302 0.000 1.122 240 Y CA 1.399 59.294 58.100 -0.342 0.000 1.128 240 Y CB -0.045 38.201 38.460 -0.358 0.000 1.005 240 Y HN -0.152 nan 8.280 nan 0.000 0.509 241 F N 0.101 120.187 119.950 0.228 0.000 2.780 241 F HA 0.174 4.701 4.527 0.000 0.000 0.299 241 F C 1.882 177.693 175.800 0.018 0.000 1.146 241 F CA 0.933 59.023 58.000 0.149 0.000 1.428 241 F CB -0.141 38.962 39.000 0.171 0.000 1.115 241 F HN 0.332 nan 8.300 nan 0.000 0.583 242 G N -0.116 108.734 108.800 0.082 0.000 4.315 242 G HA2 -0.371 3.589 3.960 0.000 0.000 0.280 242 G HA3 -0.371 3.589 3.960 0.000 0.000 0.280 242 G C 0.554 175.480 174.900 0.043 0.000 1.649 242 G CA 0.216 45.326 45.100 0.017 0.000 1.108 242 G HN 0.537 nan 8.290 nan 0.000 0.667 243 T N 0.000 114.596 114.554 0.069 0.000 3.816 243 T HA 0.000 4.350 4.350 0.000 0.000 0.228 243 T CA 0.000 62.130 62.100 0.050 0.000 1.349 243 T CB 0.000 68.909 68.868 0.068 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658