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 1bd3_1_D 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 FGTM 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 0.000 176.014 176.000 0.024 0.000 1.003 21 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 21 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 22 E N 0.733 120.946 120.200 0.022 0.000 2.046 22 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 22 E C 1.496 178.111 176.600 0.025 0.000 0.982 22 E CA 1.554 57.969 56.400 0.025 0.000 0.800 22 E CB 0.036 29.749 29.700 0.022 0.000 0.756 22 E HN 0.337 nan 8.360 nan 0.000 0.449 23 E N 1.178 121.390 120.200 0.021 0.000 2.049 23 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 23 E C 1.993 178.606 176.600 0.022 0.000 1.007 23 E CA 2.695 59.106 56.400 0.019 0.000 0.809 23 E CB -0.571 29.138 29.700 0.015 0.000 0.749 23 E HN 0.268 nan 8.360 nan 0.000 0.450 24 S N 0.456 116.168 115.700 0.021 0.000 2.359 24 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 24 S C 1.989 176.608 174.600 0.030 0.000 1.035 24 S CA 1.229 59.442 58.200 0.022 0.000 1.018 24 S CB -0.364 62.848 63.200 0.020 0.000 0.876 24 S HN 0.216 nan 8.310 nan 0.000 0.448 25 I N 1.577 122.168 120.570 0.036 0.000 2.179 25 I HA -0.055 4.115 4.170 -0.000 0.000 0.242 25 I C 2.242 178.393 176.117 0.056 0.000 1.088 25 I CA 0.670 61.999 61.300 0.049 0.000 1.357 25 I CB -1.423 36.606 38.000 0.049 0.000 1.051 25 I HN 0.214 nan 8.210 nan 0.000 0.409 26 L N 0.177 121.428 121.223 0.046 0.000 1.990 26 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 26 L C 2.615 179.514 176.870 0.049 0.000 1.072 26 L CA 1.801 56.669 54.840 0.047 0.000 0.755 26 L CB -1.540 40.540 42.059 0.034 0.000 0.889 26 L HN 0.305 nan 8.230 nan 0.000 0.432 27 Q N -0.303 119.518 119.800 0.035 0.000 2.084 27 Q HA -0.224 4.115 4.340 -0.000 0.000 0.202 27 Q C 2.006 178.021 176.000 0.025 0.000 0.978 27 Q CA 2.115 57.933 55.803 0.026 0.000 0.844 27 Q CB -0.509 28.239 28.738 0.016 0.000 0.898 27 Q HN 0.620 nan 8.270 nan 0.000 0.426 28 D N -0.779 119.640 120.400 0.032 0.000 2.117 28 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 28 D C 1.690 178.018 176.300 0.048 0.000 0.987 28 D CA 1.198 55.212 54.000 0.023 0.000 0.829 28 D CB 0.126 40.947 40.800 0.034 0.000 0.961 28 D HN 0.306 nan 8.370 nan 0.000 0.460 29 I N 1.435 122.078 120.570 0.121 0.000 2.142 29 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 29 I C 2.753 178.989 176.117 0.198 0.000 1.078 29 I CA 0.697 62.151 61.300 0.256 0.000 1.343 29 I CB -1.075 37.055 38.000 0.217 0.000 1.046 29 I HN 0.137 nan 8.210 nan 0.000 0.405 30 I N 0.415 121.046 120.570 0.101 0.000 2.163 30 I HA -0.365 3.804 4.170 -0.000 0.000 0.243 30 I C 2.708 178.827 176.117 0.003 0.000 1.085 30 I CA 2.140 63.473 61.300 0.056 0.000 1.347 30 I CB -0.382 37.639 38.000 0.036 0.000 1.044 30 I HN 0.331 nan 8.210 nan 0.000 0.408 31 T N -0.338 114.200 114.554 -0.026 0.000 2.857 31 T HA -0.140 4.210 4.350 -0.000 0.000 0.266 31 T C 2.082 176.687 174.700 -0.159 0.000 1.048 31 T CA 1.112 63.170 62.100 -0.071 0.000 1.139 31 T CB -0.104 68.731 68.868 -0.055 0.000 0.874 31 T HN 0.238 nan 8.240 nan 0.000 0.455 32 R N -0.717 119.627 120.500 -0.260 0.000 2.090 32 R HA 0.121 4.461 4.340 -0.000 0.000 0.228 32 R C -0.166 175.630 176.300 -0.840 0.000 1.110 32 R CA 0.831 56.561 56.100 -0.616 0.000 0.973 32 R CB -0.032 29.706 30.300 -0.938 0.000 0.869 32 R HN 0.417 nan 8.270 nan 0.000 0.440 33 F N 0.738 120.606 119.950 -0.136 0.000 2.443 33 F HA 0.311 4.838 4.527 -0.000 0.000 0.369 33 F C -1.626 174.007 175.800 -0.279 0.000 1.090 33 F CA -2.748 55.070 58.000 -0.303 0.000 1.129 33 F CB 1.568 40.312 39.000 -0.426 0.000 1.367 33 F HN -0.134 nan 8.300 nan 0.000 0.465 34 P HA -0.144 nan 4.420 nan 0.000 0.223 34 P C 0.682 177.949 177.300 -0.055 0.000 1.144 34 P CA 1.222 64.282 63.100 -0.066 0.000 0.783 34 P CB 0.358 32.024 31.700 -0.056 0.000 0.771 35 N N -0.480 118.131 118.700 -0.149 0.000 2.336 35 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 35 N C 0.194 175.745 175.510 0.067 0.000 1.113 35 N CA 0.044 53.069 53.050 -0.043 0.000 0.858 35 N CB 0.129 38.617 38.487 0.002 0.000 0.970 35 N HN 0.143 nan 8.380 nan 0.000 0.471 36 V N -0.537 119.391 119.914 0.024 0.000 2.472 36 V HA 0.601 4.721 4.120 -0.000 0.000 0.290 36 V C -0.175 175.968 176.094 0.082 0.000 1.037 36 V CA -0.859 61.516 62.300 0.125 0.000 0.908 36 V CB 1.837 33.749 31.823 0.149 0.000 0.985 36 V HN -0.128 nan 8.190 nan 0.000 0.454 37 V N 7.111 127.070 119.914 0.075 0.000 2.448 37 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 37 V C -0.840 175.270 176.094 0.027 0.000 1.025 37 V CA -0.675 61.653 62.300 0.048 0.000 0.859 37 V CB 1.358 33.209 31.823 0.046 0.000 0.988 37 V HN 1.109 nan 8.190 nan 0.000 0.431 38 L N 7.196 128.433 121.223 0.023 0.000 2.282 38 L HA 0.589 4.929 4.340 -0.000 0.000 0.288 38 L C 0.209 177.080 176.870 0.003 0.000 1.033 38 L CA -0.260 54.586 54.840 0.011 0.000 0.807 38 L CB 1.513 43.584 42.059 0.020 0.000 1.209 38 L HN 0.827 nan 8.230 nan 0.000 0.423 39 M N 4.711 124.305 119.600 -0.010 0.000 2.249 39 M HA 0.107 4.587 4.480 -0.000 0.000 0.340 39 M C 0.399 176.696 176.300 -0.005 0.000 1.166 39 M CA 0.063 55.355 55.300 -0.012 0.000 1.115 39 M CB 0.394 32.980 32.600 -0.024 0.000 1.606 39 M HN 0.560 nan 8.290 nan 0.000 0.448 40 K N 3.245 123.643 120.400 -0.004 0.000 2.484 40 K HA -0.027 4.293 4.320 -0.000 0.000 0.280 40 K C -0.590 176.009 176.600 -0.002 0.000 1.013 40 K CA -0.022 56.265 56.287 -0.000 0.000 1.029 40 K CB 0.365 32.865 32.500 0.000 0.000 0.902 40 K HN 0.477 nan 8.250 nan 0.000 0.481 41 Q N 3.259 123.060 119.800 0.001 0.000 3.026 41 Q HA 0.019 4.359 4.340 -0.000 0.000 0.258 41 Q C -0.007 175.994 176.000 0.001 0.000 1.388 41 Q CA 0.118 55.921 55.803 0.001 0.000 1.000 41 Q CB -0.016 28.724 28.738 0.004 0.000 1.634 41 Q HN 0.789 nan 8.270 nan 0.000 0.571 42 T N -3.412 111.142 114.554 -0.000 0.000 2.828 42 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 42 T C 1.402 176.103 174.700 0.001 0.000 1.019 42 T CA -0.086 62.015 62.100 0.001 0.000 1.031 42 T CB 1.331 70.199 68.868 0.001 0.000 1.001 42 T HN 0.318 nan 8.240 nan 0.000 0.531 43 A N 0.558 123.380 122.820 0.002 0.000 1.933 43 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 43 A C 2.475 180.060 177.584 0.002 0.000 1.175 43 A CA 0.997 53.035 52.037 0.002 0.000 0.628 43 A CB -0.857 18.145 19.000 0.003 0.000 0.814 43 A HN 0.803 nan 8.150 nan 0.000 0.444 44 Q N -0.877 118.927 119.800 0.007 0.000 2.084 44 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 44 Q C 2.142 178.147 176.000 0.010 0.000 0.978 44 Q CA 1.506 57.319 55.803 0.015 0.000 0.844 44 Q CB -0.623 28.129 28.738 0.023 0.000 0.898 44 Q HN 0.613 nan 8.270 nan 0.000 0.426 45 L N 0.883 122.108 121.223 0.003 0.000 2.012 45 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 45 L C 2.398 179.263 176.870 -0.009 0.000 1.073 45 L CA 1.823 56.661 54.840 -0.003 0.000 0.748 45 L CB -0.373 41.682 42.059 -0.007 0.000 0.891 45 L HN 0.019 nan 8.230 nan 0.000 0.431 46 R N -0.681 119.814 120.500 -0.009 0.000 2.091 46 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 46 R C 2.297 178.581 176.300 -0.027 0.000 1.136 46 R CA 1.514 57.606 56.100 -0.013 0.000 0.959 46 R CB -0.628 29.667 30.300 -0.008 0.000 0.856 46 R HN 0.586 nan 8.270 nan 0.000 0.437 47 A N 0.323 123.125 122.820 -0.030 0.000 1.902 47 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 47 A C 2.125 179.643 177.584 -0.111 0.000 1.181 47 A CA 1.602 53.604 52.037 -0.059 0.000 0.623 47 A CB -0.421 18.556 19.000 -0.038 0.000 0.818 47 A HN 0.254 nan 8.150 nan 0.000 0.443 48 M N -1.299 118.260 119.600 -0.068 0.000 2.132 48 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 48 M C 2.266 178.511 176.300 -0.091 0.000 1.065 48 M CA 1.238 56.489 55.300 -0.081 0.000 1.122 48 M CB -0.381 32.235 32.600 0.028 0.000 1.365 48 M HN 0.313 nan 8.290 nan 0.000 0.411 49 M N -0.093 119.479 119.600 -0.047 0.000 2.159 49 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 49 M C 2.524 178.806 176.300 -0.030 0.000 1.063 49 M CA 2.165 57.451 55.300 -0.024 0.000 1.110 49 M CB -1.586 31.011 32.600 -0.005 0.000 1.374 49 M HN 0.472 nan 8.290 nan 0.000 0.411 50 T N -0.550 113.972 114.554 -0.052 0.000 2.821 50 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 50 T C 1.831 176.492 174.700 -0.064 0.000 1.046 50 T CA 1.065 63.137 62.100 -0.047 0.000 1.139 50 T CB -0.423 68.416 68.868 -0.048 0.000 0.871 50 T HN 0.323 nan 8.240 nan 0.000 0.454 51 I N 0.462 120.947 120.570 -0.142 0.000 2.142 51 I HA -0.080 4.090 4.170 -0.000 0.000 0.240 51 I C 2.448 178.536 176.117 -0.049 0.000 1.078 51 I CA 0.921 62.120 61.300 -0.168 0.000 1.343 51 I CB -0.373 37.361 38.000 -0.443 0.000 1.046 51 I HN 0.192 nan 8.210 nan 0.000 0.405 52 I N 0.829 121.358 120.570 -0.068 0.000 2.264 52 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 52 I C 2.582 178.817 176.117 0.197 0.000 1.111 52 I CA 1.605 62.897 61.300 -0.014 0.000 1.382 52 I CB -1.040 36.891 38.000 -0.116 0.000 1.060 52 I HN 0.187 nan 8.210 nan 0.000 0.418 53 R N -0.103 120.463 120.500 0.110 0.000 2.119 53 R HA -0.065 4.275 4.340 -0.000 0.000 0.222 53 R C 0.613 176.962 176.300 0.081 0.000 1.088 53 R CA 0.189 56.356 56.100 0.112 0.000 0.984 53 R CB -0.249 30.091 30.300 0.066 0.000 0.884 53 R HN 0.262 nan 8.270 nan 0.000 0.447 54 D N 1.613 122.048 120.400 0.059 0.000 2.451 54 D HA -0.062 4.578 4.640 -0.000 0.000 0.254 54 D C 0.468 176.791 176.300 0.038 0.000 1.204 54 D CA 0.575 54.596 54.000 0.035 0.000 0.896 54 D CB 0.846 41.656 40.800 0.017 0.000 1.136 54 D HN -0.041 nan 8.370 nan 0.000 0.499 55 K N 2.612 123.019 120.400 0.011 0.000 2.074 55 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 55 K C 1.452 178.045 176.600 -0.010 0.000 1.048 55 K CA 1.249 57.529 56.287 -0.012 0.000 0.926 55 K CB 0.097 32.584 32.500 -0.021 0.000 0.713 55 K HN 0.351 nan 8.250 nan 0.000 0.444 56 E N 0.397 120.597 120.200 -0.000 0.000 2.409 56 E HA -0.046 4.304 4.350 -0.000 0.000 0.198 56 E C -0.315 176.293 176.600 0.013 0.000 1.024 56 E CA 0.603 57.003 56.400 0.001 0.000 0.861 56 E CB -0.006 29.694 29.700 0.000 0.000 0.788 56 E HN 0.106 nan 8.360 nan 0.000 0.521 57 T N 3.521 118.096 114.554 0.035 0.000 2.817 57 T HA 0.107 4.457 4.350 -0.000 0.000 0.295 57 T C -2.279 172.460 174.700 0.065 0.000 0.958 57 T CA -1.137 61.005 62.100 0.070 0.000 1.157 57 T CB 0.718 69.665 68.868 0.132 0.000 0.898 57 T HN 0.048 nan 8.240 nan 0.000 0.536 58 P HA 0.146 nan 4.420 nan 0.000 0.272 58 P C 0.882 178.223 177.300 0.068 0.000 1.223 58 P CA -0.588 62.536 63.100 0.040 0.000 0.784 58 P CB 0.840 32.560 31.700 0.034 0.000 0.923 59 K N 2.361 122.772 120.400 0.019 0.000 2.074 59 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 59 K C 1.232 177.861 176.600 0.049 0.000 1.048 59 K CA 1.551 57.844 56.287 0.010 0.000 0.926 59 K CB -0.409 32.057 32.500 -0.056 0.000 0.713 59 K HN 0.345 nan 8.250 nan 0.000 0.444 60 E N 1.320 121.540 120.200 0.033 0.000 2.110 60 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 60 E C 1.855 178.513 176.600 0.096 0.000 0.988 60 E CA 1.079 57.498 56.400 0.031 0.000 0.804 60 E CB -0.293 29.410 29.700 0.004 0.000 0.745 60 E HN 0.440 nan 8.360 nan 0.000 0.458 61 E N 0.601 120.884 120.200 0.138 0.000 2.072 61 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 61 E C 1.895 178.682 176.600 0.312 0.000 0.985 61 E CA 0.439 56.988 56.400 0.248 0.000 0.801 61 E CB -0.596 29.246 29.700 0.237 0.000 0.750 61 E HN 0.294 nan 8.360 nan 0.000 0.452 62 F N 1.502 121.511 119.950 0.097 0.000 2.091 62 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 62 F C 2.233 178.053 175.800 0.034 0.000 1.103 62 F CA 1.242 59.272 58.000 0.050 0.000 1.228 62 F CB -0.177 38.786 39.000 -0.061 0.000 0.984 62 F HN -0.184 nan 8.300 nan 0.000 0.477 63 V N -0.051 119.939 119.914 0.128 0.000 2.343 63 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 63 V C 2.153 178.242 176.094 -0.008 0.000 1.051 63 V CA 2.024 64.287 62.300 -0.060 0.000 1.036 63 V CB -1.012 30.672 31.823 -0.231 0.000 0.654 63 V HN 0.460 nan 8.190 nan 0.000 0.451 64 F N 0.371 120.263 119.950 -0.096 0.000 2.069 64 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 64 F C 2.261 177.923 175.800 -0.228 0.000 1.113 64 F CA 1.853 59.745 58.000 -0.179 0.000 1.214 64 F CB -0.551 38.288 39.000 -0.268 0.000 0.978 64 F HN 0.174 nan 8.300 nan 0.000 0.474 65 Y N 0.071 120.291 120.300 -0.132 0.000 2.242 65 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 65 Y C 2.588 178.321 175.900 -0.279 0.000 1.137 65 Y CA 1.168 59.120 58.100 -0.247 0.000 1.181 65 Y CB -1.232 37.168 38.460 -0.100 0.000 0.989 65 Y HN 0.168 nan 8.280 nan 0.000 0.527 66 A N 0.197 122.913 122.820 -0.173 0.000 1.877 66 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 66 A C 1.862 179.425 177.584 -0.036 0.000 1.186 66 A CA 2.130 54.097 52.037 -0.116 0.000 0.620 66 A CB -0.745 18.189 19.000 -0.110 0.000 0.822 66 A HN 0.337 nan 8.150 nan 0.000 0.443 67 D N -0.944 119.423 120.400 -0.055 0.000 2.144 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 67 D C 2.093 178.277 176.300 -0.193 0.000 0.984 67 D CA 1.166 55.117 54.000 -0.081 0.000 0.834 67 D CB -0.296 40.452 40.800 -0.088 0.000 0.955 67 D HN 0.480 nan 8.370 nan 0.000 0.465 68 R N -0.003 120.289 120.500 -0.347 0.000 2.073 68 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 68 R C 2.157 178.358 176.300 -0.164 0.000 1.134 68 R CA 0.780 56.684 56.100 -0.327 0.000 0.952 68 R CB -0.327 29.685 30.300 -0.480 0.000 0.850 68 R HN 0.138 nan 8.270 nan 0.000 0.433 69 L N 1.169 122.323 121.223 -0.116 0.000 2.046 69 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 69 L C 1.845 178.669 176.870 -0.075 0.000 1.077 69 L CA 1.607 56.405 54.840 -0.070 0.000 0.747 69 L CB -0.538 41.495 42.059 -0.043 0.000 0.896 69 L HN 0.231 nan 8.230 nan 0.000 0.432 70 I N -0.621 119.902 120.570 -0.079 0.000 2.264 70 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 70 I C 2.762 178.831 176.117 -0.080 0.000 1.111 70 I CA 1.109 62.360 61.300 -0.083 0.000 1.382 70 I CB -0.403 37.550 38.000 -0.079 0.000 1.060 70 I HN 0.312 nan 8.210 nan 0.000 0.418 71 R N 0.850 121.301 120.500 -0.082 0.000 2.081 71 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 71 R C 2.349 178.607 176.300 -0.072 0.000 1.131 71 R CA 1.401 57.455 56.100 -0.076 0.000 0.960 71 R CB -0.275 29.977 30.300 -0.080 0.000 0.856 71 R HN 0.368 nan 8.270 nan 0.000 0.436 72 L N 0.512 121.693 121.223 -0.070 0.000 2.046 72 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 72 L C 2.469 179.303 176.870 -0.061 0.000 1.077 72 L CA 0.701 55.505 54.840 -0.060 0.000 0.747 72 L CB -0.440 41.588 42.059 -0.052 0.000 0.896 72 L HN 0.222 nan 8.230 nan 0.000 0.432 73 L N 0.005 121.188 121.223 -0.067 0.000 2.012 73 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 73 L C 2.391 179.218 176.870 -0.072 0.000 1.073 73 L CA 1.809 56.605 54.840 -0.073 0.000 0.748 73 L CB -0.533 41.472 42.059 -0.090 0.000 0.891 73 L HN 0.105 nan 8.230 nan 0.000 0.431 74 I N -0.541 119.986 120.570 -0.073 0.000 2.286 74 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 74 I C 2.423 178.493 176.117 -0.077 0.000 1.115 74 I CA 1.055 62.313 61.300 -0.070 0.000 1.392 74 I CB -1.052 36.908 38.000 -0.066 0.000 1.065 74 I HN 0.369 nan 8.210 nan 0.000 0.418 75 E N 0.603 120.756 120.200 -0.078 0.000 2.110 75 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 75 E C 1.988 178.539 176.600 -0.082 0.000 0.988 75 E CA 1.167 57.514 56.400 -0.088 0.000 0.804 75 E CB -0.073 29.581 29.700 -0.077 0.000 0.745 75 E HN 0.478 nan 8.360 nan 0.000 0.458 76 E N 1.072 121.235 120.200 -0.062 0.000 2.051 76 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 76 E C 1.938 178.514 176.600 -0.040 0.000 0.991 76 E CA 1.470 57.842 56.400 -0.045 0.000 0.799 76 E CB -0.269 29.409 29.700 -0.037 0.000 0.748 76 E HN 0.177 nan 8.360 nan 0.000 0.449 77 A N 0.492 123.285 122.820 -0.045 0.000 1.940 77 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 77 A C 2.257 179.814 177.584 -0.044 0.000 1.176 77 A CA 1.399 53.419 52.037 -0.028 0.000 0.631 77 A CB -0.796 18.187 19.000 -0.027 0.000 0.814 77 A HN 0.367 nan 8.150 nan 0.000 0.446 78 L N -0.584 120.582 121.223 -0.095 0.000 2.353 78 L HA -0.196 4.143 4.340 -0.000 0.000 0.220 78 L C 1.816 178.582 176.870 -0.172 0.000 1.133 78 L CA 1.214 55.951 54.840 -0.173 0.000 0.798 78 L CB -0.565 41.341 42.059 -0.255 0.000 0.922 78 L HN 0.457 nan 8.230 nan 0.000 0.445 79 N N -0.616 118.037 118.700 -0.078 0.000 2.512 79 N HA -0.128 4.612 4.740 -0.000 0.000 0.183 79 N C 1.358 176.937 175.510 0.115 0.000 1.073 79 N CA 0.363 53.432 53.050 0.031 0.000 0.911 79 N CB 0.149 38.658 38.487 0.037 0.000 0.964 79 N HN 0.233 nan 8.380 nan 0.000 0.447 80 E N 0.143 120.375 120.200 0.054 0.000 2.481 80 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 80 E C 0.310 176.891 176.600 -0.031 0.000 1.047 80 E CA 0.227 56.666 56.400 0.065 0.000 0.867 80 E CB 0.185 29.938 29.700 0.088 0.000 0.858 80 E HN 0.291 nan 8.360 nan 0.000 0.513 81 L N 1.939 123.123 121.223 -0.065 0.000 2.475 81 L HA 0.237 4.577 4.340 -0.000 0.000 0.253 81 L C -2.038 174.745 176.870 -0.146 0.000 1.198 81 L CA -1.542 53.095 54.840 -0.339 0.000 0.814 81 L CB -0.669 41.255 42.059 -0.225 0.000 1.134 81 L HN -0.147 nan 8.230 nan 0.000 0.478 82 P HA 0.423 nan 4.420 nan 0.000 0.286 82 P C -1.129 175.868 177.300 -0.505 0.000 1.261 82 P CA -0.204 62.646 63.100 -0.417 0.000 0.821 82 P CB 0.917 32.395 31.700 -0.369 0.000 1.013 83 F N -0.897 118.782 119.950 -0.453 0.000 2.643 83 F HA 0.814 5.341 4.527 -0.000 0.000 0.314 83 F C -0.787 174.957 175.800 -0.093 0.000 1.096 83 F CA -1.380 56.277 58.000 -0.572 0.000 0.953 83 F CB 1.329 39.538 39.000 -1.319 0.000 1.345 83 F HN 0.140 nan 8.300 nan 0.000 0.468 84 Q N 1.380 121.326 119.800 0.243 0.000 2.399 84 Q HA 0.402 4.742 4.340 -0.000 0.000 0.276 84 Q C -1.021 175.086 176.000 0.178 0.000 1.098 84 Q CA -0.996 54.875 55.803 0.113 0.000 0.827 84 Q CB 2.052 30.774 28.738 -0.027 0.000 1.386 84 Q HN 0.613 nan 8.270 nan 0.000 0.443 85 K N 1.709 122.175 120.400 0.109 0.000 2.237 85 K HA 0.257 4.577 4.320 -0.000 0.000 0.270 85 K C -1.008 175.635 176.600 0.072 0.000 1.015 85 K CA 0.041 56.386 56.287 0.096 0.000 0.949 85 K CB 0.725 33.259 32.500 0.057 0.000 0.976 85 K HN 0.565 nan 8.250 nan 0.000 0.472 86 K N 2.244 122.692 120.400 0.081 0.000 2.535 86 K HA 0.131 4.451 4.320 -0.000 0.000 0.251 86 K C -1.570 175.088 176.600 0.097 0.000 0.942 86 K CA -0.592 55.745 56.287 0.083 0.000 0.798 86 K CB 1.457 34.010 32.500 0.088 0.000 1.267 86 K HN 0.656 nan 8.250 nan 0.000 0.434 87 E N 3.705 123.961 120.200 0.094 0.000 2.199 87 E HA 0.543 4.893 4.350 -0.000 0.000 0.269 87 E C -1.142 175.482 176.600 0.040 0.000 0.899 87 E CA -0.852 55.589 56.400 0.069 0.000 0.772 87 E CB 1.769 31.548 29.700 0.132 0.000 1.155 87 E HN 0.431 nan 8.360 nan 0.000 0.408 88 V N 0.084 120.018 119.914 0.034 0.000 3.160 88 V HA 0.682 4.802 4.120 -0.000 0.000 0.310 88 V C -0.567 175.537 176.094 0.017 0.000 1.181 88 V CA -0.722 61.603 62.300 0.041 0.000 1.047 88 V CB 1.569 33.435 31.823 0.072 0.000 1.068 88 V HN 0.708 nan 8.190 nan 0.000 0.441 89 T N 0.795 115.355 114.554 0.010 0.000 2.779 89 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 89 T C 0.031 174.729 174.700 -0.003 0.000 0.987 89 T CA 0.065 62.165 62.100 -0.000 0.000 0.966 89 T CB 1.038 69.903 68.868 -0.004 0.000 0.933 89 T HN 1.087 nan 8.240 nan 0.000 0.442 90 T N 5.856 120.406 114.554 -0.006 0.000 2.766 90 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 90 T C -1.485 173.203 174.700 -0.020 0.000 1.024 90 T CA -1.019 61.065 62.100 -0.026 0.000 1.018 90 T CB 0.721 69.576 68.868 -0.023 0.000 1.002 90 T HN 0.462 nan 8.240 nan 0.000 0.532 91 P HA 0.149 nan 4.420 nan 0.000 0.233 91 P C 0.743 178.035 177.300 -0.013 0.000 1.167 91 P CA 0.575 63.664 63.100 -0.018 0.000 0.770 91 P CB 0.086 31.773 31.700 -0.021 0.000 0.837 92 L N -0.784 120.432 121.223 -0.013 0.000 2.629 92 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 92 L C 0.218 177.086 176.870 -0.004 0.000 1.151 92 L CA 0.285 55.120 54.840 -0.008 0.000 0.924 92 L CB -0.746 41.309 42.059 -0.007 0.000 1.137 92 L HN -0.061 nan 8.230 nan 0.000 0.457 93 D N 0.306 120.703 120.400 -0.005 0.000 2.811 93 D HA -0.165 4.474 4.640 -0.000 0.000 0.231 93 D C -0.082 176.217 176.300 -0.002 0.000 1.157 93 D CA 1.069 55.067 54.000 -0.003 0.000 0.716 93 D CB -0.829 39.971 40.800 -0.001 0.000 1.077 93 D HN 0.248 nan 8.370 nan 0.000 0.428 94 V N -1.643 118.270 119.914 -0.002 0.000 2.769 94 V HA 0.595 4.715 4.120 -0.000 0.000 0.312 94 V C 0.153 176.242 176.094 -0.009 0.000 1.061 94 V CA -0.505 61.794 62.300 -0.001 0.000 0.931 94 V CB 2.410 34.239 31.823 0.009 0.000 1.010 94 V HN 0.021 nan 8.190 nan 0.000 0.433 95 S N 4.259 119.934 115.700 -0.041 0.000 2.565 95 S HA 0.496 4.966 4.470 -0.000 0.000 0.276 95 S C -1.043 173.471 174.600 -0.143 0.000 1.326 95 S CA 0.011 58.140 58.200 -0.119 0.000 1.045 95 S CB 0.440 63.512 63.200 -0.213 0.000 0.918 95 S HN 0.882 nan 8.310 nan 0.000 0.505 96 Y N 2.394 122.517 120.300 -0.295 0.000 2.391 96 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 96 Y C -0.793 174.923 175.900 -0.306 0.000 0.965 96 Y CA -0.771 57.188 58.100 -0.236 0.000 1.067 96 Y CB 0.976 39.374 38.460 -0.103 0.000 1.199 96 Y HN 0.752 nan 8.280 nan 0.000 0.450 97 H N 4.405 123.120 119.070 -0.591 0.000 2.641 97 H HA 0.566 5.122 4.556 -0.000 0.000 0.295 97 H C 0.261 175.272 175.328 -0.529 0.000 1.070 97 H CA 0.009 55.821 56.048 -0.392 0.000 1.257 97 H CB 1.003 30.608 29.762 -0.260 0.000 1.393 97 H HN 0.893 nan 8.280 nan 0.000 0.464 98 G N 1.581 110.317 108.800 -0.107 0.000 3.262 98 G HA2 0.609 4.569 3.960 -0.000 0.000 0.229 98 G HA3 0.609 4.569 3.960 -0.000 0.000 0.229 98 G C -0.675 174.249 174.900 0.040 0.000 1.280 98 G CA -0.320 44.781 45.100 0.002 0.000 0.951 98 G HN 0.551 nan 8.290 nan 0.000 0.589 99 V N -2.817 117.123 119.914 0.044 0.000 3.160 99 V HA 0.930 5.050 4.120 -0.000 0.000 0.310 99 V C -0.343 175.794 176.094 0.071 0.000 1.181 99 V CA -0.354 61.961 62.300 0.024 0.000 1.047 99 V CB 1.296 33.009 31.823 -0.184 0.000 1.068 99 V HN 1.488 nan 8.190 nan 0.000 0.441 100 S N 0.344 116.094 115.700 0.083 0.000 2.541 100 S HA 0.813 5.283 4.470 -0.000 0.000 0.271 100 S C -1.604 173.076 174.600 0.133 0.000 1.133 100 S CA -0.478 57.821 58.200 0.164 0.000 0.876 100 S CB 1.696 64.994 63.200 0.163 0.000 1.105 100 S HN 0.709 nan 8.310 nan 0.000 0.470 101 F N 3.481 123.510 119.950 0.132 0.000 2.415 101 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 101 F C 0.376 176.202 175.800 0.043 0.000 1.119 101 F CA -0.598 57.425 58.000 0.037 0.000 1.069 101 F CB 1.400 40.363 39.000 -0.063 0.000 1.124 101 F HN 0.753 nan 8.300 nan 0.000 0.472 102 Y N -0.825 119.543 120.300 0.112 0.000 2.641 102 Y HA 0.518 5.068 4.550 -0.000 0.000 0.248 102 Y C 0.054 175.996 175.900 0.071 0.000 1.170 102 Y CA -0.873 57.274 58.100 0.078 0.000 1.201 102 Y CB -0.793 37.692 38.460 0.043 0.000 1.232 102 Y HN 0.209 nan 8.280 nan 0.000 0.537 103 S N 1.552 117.046 115.700 -0.344 0.000 2.632 103 S HA 0.347 4.817 4.470 -0.000 0.000 0.271 103 S C -0.228 174.386 174.600 0.024 0.000 1.260 103 S CA -0.926 57.181 58.200 -0.155 0.000 1.010 103 S CB 0.795 63.770 63.200 -0.376 0.000 0.965 103 S HN 0.120 nan 8.310 nan 0.000 0.534 104 K N 2.318 122.795 120.400 0.129 0.000 2.248 104 K HA 0.505 4.825 4.320 -0.000 0.000 0.281 104 K C 0.048 176.742 176.600 0.157 0.000 1.054 104 K CA -0.240 56.121 56.287 0.125 0.000 0.903 104 K CB 0.188 32.766 32.500 0.130 0.000 1.077 104 K HN 0.721 nan 8.250 nan 0.000 0.474 105 I N -1.217 119.416 120.570 0.105 0.000 3.322 105 I HA 0.763 4.933 4.170 -0.000 0.000 0.313 105 I C -0.644 175.521 176.117 0.081 0.000 1.129 105 I CA -0.960 60.414 61.300 0.122 0.000 0.963 105 I CB 2.411 40.459 38.000 0.080 0.000 1.273 105 I HN 0.679 nan 8.210 nan 0.000 0.473 106 C N 0.429 119.775 119.300 0.077 0.000 3.292 106 C HA 0.905 5.365 4.460 -0.000 0.000 0.338 106 C C -0.085 174.933 174.990 0.047 0.000 1.323 106 C CA -0.027 59.021 59.018 0.050 0.000 1.232 106 C CB 0.804 28.568 27.740 0.041 0.000 1.517 106 C HN 1.317 nan 8.230 nan 0.000 0.470 107 G N 0.206 109.026 108.800 0.034 0.000 2.432 107 G HA2 0.723 4.683 3.960 -0.000 0.000 0.331 107 G HA3 0.723 4.683 3.960 -0.000 0.000 0.331 107 G C -1.513 173.403 174.900 0.027 0.000 1.170 107 G CA -0.684 44.435 45.100 0.032 0.000 0.943 107 G HN 1.386 nan 8.290 nan 0.000 0.483 108 V N 1.225 121.154 119.914 0.025 0.000 2.569 108 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 108 V C 0.028 176.135 176.094 0.022 0.000 1.044 108 V CA -0.860 61.449 62.300 0.015 0.000 0.874 108 V CB 1.590 33.408 31.823 -0.008 0.000 1.002 108 V HN 1.052 nan 8.190 nan 0.000 0.424 109 S N 5.381 121.100 115.700 0.031 0.000 2.608 109 S HA 0.768 5.238 4.470 -0.000 0.000 0.291 109 S C -0.541 174.082 174.600 0.039 0.000 1.146 109 S CA -0.750 57.474 58.200 0.041 0.000 1.043 109 S CB 1.789 65.023 63.200 0.056 0.000 1.037 109 S HN 0.510 nan 8.310 nan 0.000 0.520 110 I N 2.687 123.281 120.570 0.040 0.000 2.297 110 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 110 I C -0.470 175.683 176.117 0.060 0.000 1.033 110 I CA -0.906 60.415 61.300 0.035 0.000 1.253 110 I CB 1.326 39.337 38.000 0.018 0.000 1.396 110 I HN 0.430 nan 8.210 nan 0.000 0.476 111 V N 7.749 127.699 119.914 0.059 0.000 2.637 111 V HA 0.085 4.205 4.120 -0.000 0.000 0.296 111 V C 1.500 177.627 176.094 0.055 0.000 1.046 111 V CA -0.066 62.267 62.300 0.055 0.000 1.066 111 V CB 1.010 32.852 31.823 0.032 0.000 0.968 111 V HN 0.857 nan 8.190 nan 0.000 0.483 112 R N 4.395 124.940 120.500 0.075 0.000 2.225 112 R HA 0.187 4.527 4.340 -0.000 0.000 0.194 112 R C 1.865 178.331 176.300 0.277 0.000 0.957 112 R CA 0.873 57.026 56.100 0.089 0.000 1.042 112 R CB -0.197 30.056 30.300 -0.078 0.000 1.004 112 R HN 0.639 nan 8.270 nan 0.000 0.509 113 A N 1.818 124.813 122.820 0.290 0.000 1.927 113 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 113 A C 2.418 180.105 177.584 0.171 0.000 1.185 113 A CA 2.069 54.298 52.037 0.321 0.000 0.639 113 A CB -1.435 17.718 19.000 0.257 0.000 0.820 113 A HN 0.584 nan 8.150 nan 0.000 0.451 114 G N -0.824 108.041 108.800 0.109 0.000 2.432 114 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 114 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 114 G C 1.338 176.278 174.900 0.066 0.000 1.135 114 G CA 0.913 46.042 45.100 0.049 0.000 0.767 114 G HN 0.706 nan 8.290 nan 0.000 0.550 115 E N 0.920 121.209 120.200 0.148 0.000 2.160 115 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 115 E C 2.812 179.509 176.600 0.160 0.000 0.991 115 E CA 1.185 57.695 56.400 0.183 0.000 0.810 115 E CB -0.127 29.722 29.700 0.249 0.000 0.742 115 E HN 0.612 nan 8.360 nan 0.000 0.466 116 S N 0.529 116.257 115.700 0.047 0.000 2.440 116 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 116 S C 1.888 176.339 174.600 -0.248 0.000 1.010 116 S CA 0.991 58.947 58.200 -0.408 0.000 0.972 116 S CB -0.210 62.367 63.200 -1.038 0.000 0.774 116 S HN 0.202 nan 8.310 nan 0.000 0.501 117 M N 0.870 120.397 119.600 -0.121 0.000 2.514 117 M HA 0.154 4.633 4.480 -0.000 0.000 0.258 117 M C 1.971 178.253 176.300 -0.029 0.000 1.119 117 M CA 0.542 55.791 55.300 -0.086 0.000 1.111 117 M CB -0.199 32.346 32.600 -0.092 0.000 1.390 117 M HN 0.354 nan 8.290 nan 0.000 0.475 118 E N 0.793 120.999 120.200 0.009 0.000 2.085 118 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 118 E C 2.095 178.712 176.600 0.027 0.000 0.994 118 E CA 1.835 58.252 56.400 0.028 0.000 0.801 118 E CB -0.279 29.454 29.700 0.056 0.000 0.743 118 E HN 0.567 nan 8.360 nan 0.000 0.453 119 S N 0.793 116.517 115.700 0.041 0.000 2.383 119 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 119 S C 2.241 176.850 174.600 0.015 0.000 1.030 119 S CA 1.053 59.278 58.200 0.042 0.000 1.002 119 S CB -0.924 62.320 63.200 0.073 0.000 0.829 119 S HN 0.358 nan 8.310 nan 0.000 0.467 120 G N 1.878 110.677 108.800 -0.002 0.000 2.421 120 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 120 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 120 G C 1.381 176.265 174.900 -0.026 0.000 1.171 120 G CA 1.008 46.094 45.100 -0.024 0.000 0.775 120 G HN 0.480 nan 8.290 nan 0.000 0.543 121 L N 0.274 121.485 121.223 -0.020 0.000 2.141 121 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 121 L C 2.645 179.506 176.870 -0.014 0.000 1.094 121 L CA 1.278 56.105 54.840 -0.021 0.000 0.763 121 L CB -0.257 41.795 42.059 -0.012 0.000 0.908 121 L HN 0.012 nan 8.230 nan 0.000 0.437 122 R N -0.537 119.962 120.500 -0.002 0.000 2.189 122 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 122 R C 2.080 178.378 176.300 -0.003 0.000 1.074 122 R CA 0.961 57.063 56.100 0.003 0.000 0.991 122 R CB -0.509 29.801 30.300 0.017 0.000 0.883 122 R HN 0.505 nan 8.270 nan 0.000 0.457 123 A N 0.615 123.430 122.820 -0.008 0.000 1.930 123 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 123 A C 2.158 179.728 177.584 -0.023 0.000 1.175 123 A CA 1.651 53.680 52.037 -0.013 0.000 0.627 123 A CB -0.295 18.695 19.000 -0.018 0.000 0.815 123 A HN 0.228 nan 8.150 nan 0.000 0.443 124 V N -4.029 115.865 119.914 -0.033 0.000 3.125 124 V HA 0.153 4.273 4.120 -0.000 0.000 0.249 124 V C 0.592 176.658 176.094 -0.047 0.000 1.113 124 V CA 0.520 62.793 62.300 -0.046 0.000 1.106 124 V CB -0.428 31.358 31.823 -0.063 0.000 0.768 124 V HN 0.394 nan 8.190 nan 0.000 0.468 125 C N 2.926 122.204 119.300 -0.037 0.000 2.317 125 C HA 0.610 5.070 4.460 -0.000 0.000 0.306 125 C C 0.472 175.453 174.990 -0.014 0.000 1.087 125 C CA -1.133 57.866 59.018 -0.032 0.000 1.529 125 C CB -0.906 26.813 27.740 -0.035 0.000 1.880 125 C HN 0.537 nan 8.230 nan 0.000 0.417 126 R N 1.285 121.779 120.500 -0.010 0.000 2.504 126 R HA 0.343 4.683 4.340 -0.000 0.000 0.291 126 R C 1.494 177.798 176.300 0.005 0.000 0.974 126 R CA 1.461 57.560 56.100 -0.001 0.000 1.077 126 R CB -0.020 30.280 30.300 0.000 0.000 0.926 126 R HN 1.054 nan 8.270 nan 0.000 0.407 127 G N 1.800 110.606 108.800 0.010 0.000 2.233 127 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.270 127 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.270 127 G C 0.295 175.204 174.900 0.016 0.000 1.011 127 G CA 0.314 45.423 45.100 0.014 0.000 0.762 127 G HN 0.574 nan 8.290 nan 0.000 0.511 128 V N 0.133 120.054 119.914 0.013 0.000 2.788 128 V HA 0.274 4.394 4.120 -0.000 0.000 0.307 128 V C 1.287 177.393 176.094 0.021 0.000 1.069 128 V CA 0.089 62.398 62.300 0.015 0.000 1.173 128 V CB 0.297 32.126 31.823 0.009 0.000 0.925 128 V HN 0.500 nan 8.190 nan 0.000 0.492 129 R N 5.096 125.610 120.500 0.024 0.000 2.491 129 R HA 0.383 4.723 4.340 -0.000 0.000 0.283 129 R C -0.930 175.386 176.300 0.026 0.000 1.072 129 R CA -0.341 55.774 56.100 0.025 0.000 1.048 129 R CB 0.487 30.802 30.300 0.025 0.000 0.983 129 R HN 0.534 nan 8.270 nan 0.000 0.450 130 I N 1.634 122.220 120.570 0.027 0.000 2.418 130 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 130 I C 0.574 176.708 176.117 0.029 0.000 1.008 130 I CA -0.322 60.996 61.300 0.030 0.000 1.104 130 I CB 1.797 39.819 38.000 0.037 0.000 1.264 130 I HN 0.676 nan 8.210 nan 0.000 0.438 131 G N 4.801 113.614 108.800 0.023 0.000 2.434 131 G HA2 0.758 4.718 3.960 -0.000 0.000 0.330 131 G HA3 0.758 4.718 3.960 -0.000 0.000 0.330 131 G C -0.802 174.115 174.900 0.029 0.000 1.155 131 G CA -0.565 44.543 45.100 0.014 0.000 0.917 131 G HN 0.460 nan 8.290 nan 0.000 0.493 132 K N -0.042 120.381 120.400 0.038 0.000 2.422 132 K HA 0.608 4.927 4.320 -0.000 0.000 0.251 132 K C -1.141 175.498 176.600 0.066 0.000 0.933 132 K CA -0.513 55.821 56.287 0.078 0.000 0.798 132 K CB 2.792 35.384 32.500 0.154 0.000 1.238 132 K HN 0.328 nan 8.250 nan 0.000 0.428 133 I N 3.232 123.844 120.570 0.069 0.000 2.534 133 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 133 I C -1.560 174.609 176.117 0.086 0.000 1.077 133 I CA -1.055 60.276 61.300 0.051 0.000 1.051 133 I CB 1.777 39.770 38.000 -0.011 0.000 1.234 133 I HN 0.298 nan 8.210 nan 0.000 0.425 134 L N 8.542 129.845 121.223 0.134 0.000 2.298 134 L HA 0.634 4.974 4.340 -0.000 0.000 0.284 134 L C -1.000 175.905 176.870 0.058 0.000 1.013 134 L CA -0.124 54.779 54.840 0.104 0.000 0.824 134 L CB 1.009 43.155 42.059 0.146 0.000 1.221 134 L HN 0.390 nan 8.230 nan 0.000 0.418 135 I N 4.110 124.695 120.570 0.025 0.000 2.474 135 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 135 I C -0.655 175.461 176.117 -0.002 0.000 1.005 135 I CA -0.626 60.676 61.300 0.003 0.000 1.113 135 I CB 2.120 40.109 38.000 -0.018 0.000 1.289 135 I HN 0.572 nan 8.210 nan 0.000 0.436 136 Q N 4.469 124.265 119.800 -0.007 0.000 2.353 136 Q HA 0.479 4.819 4.340 -0.000 0.000 0.268 136 Q C -0.853 175.132 176.000 -0.025 0.000 1.045 136 Q CA -0.714 55.082 55.803 -0.012 0.000 0.811 136 Q CB 2.023 30.758 28.738 -0.006 0.000 1.305 136 Q HN 0.405 nan 8.270 nan 0.000 0.447 137 R N 1.699 122.178 120.500 -0.035 0.000 2.390 137 R HA 0.179 4.519 4.340 -0.000 0.000 0.291 137 R C -0.729 175.548 176.300 -0.038 0.000 1.070 137 R CA -0.305 55.764 56.100 -0.050 0.000 1.014 137 R CB 0.584 30.839 30.300 -0.075 0.000 1.007 137 R HN 0.717 nan 8.270 nan 0.000 0.466 138 D N 1.743 122.121 120.400 -0.037 0.000 2.382 138 D HA -0.055 4.585 4.640 -0.000 0.000 0.240 138 D C 0.522 176.808 176.300 -0.024 0.000 1.146 138 D CA 0.162 54.147 54.000 -0.026 0.000 0.897 138 D CB 1.023 41.809 40.800 -0.023 0.000 1.197 138 D HN 0.586 nan 8.370 nan 0.000 0.432 139 E N 1.089 121.281 120.200 -0.014 0.000 2.072 139 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 139 E C 1.552 178.149 176.600 -0.005 0.000 0.982 139 E CA 0.889 57.284 56.400 -0.008 0.000 0.803 139 E CB -0.274 29.424 29.700 -0.003 0.000 0.755 139 E HN 0.474 nan 8.360 nan 0.000 0.453 140 T N 1.374 115.924 114.554 -0.006 0.000 2.590 140 T HA -0.131 4.219 4.350 -0.000 0.000 0.257 140 T C 1.967 176.663 174.700 -0.006 0.000 1.080 140 T CA 2.219 64.317 62.100 -0.004 0.000 1.180 140 T CB -0.440 68.425 68.868 -0.005 0.000 0.865 140 T HN 0.376 nan 8.240 nan 0.000 0.403 141 T N 0.370 114.917 114.554 -0.012 0.000 3.203 141 T HA 0.564 4.914 4.350 -0.000 0.000 0.183 141 T C 1.139 175.821 174.700 -0.030 0.000 0.730 141 T CA 0.391 62.481 62.100 -0.017 0.000 2.473 141 T CB -0.269 68.587 68.868 -0.021 0.000 2.163 141 T HN 0.481 nan 8.240 nan 0.000 0.381 142 A N 0.830 123.624 122.820 -0.043 0.000 2.355 142 A HA 0.244 4.564 4.320 -0.000 0.000 0.222 142 A C 0.064 177.605 177.584 -0.071 0.000 2.875 142 A CA -0.142 51.855 52.037 -0.066 0.000 1.652 142 A CB -1.352 17.587 19.000 -0.101 0.000 0.208 142 A HN 0.744 nan 8.150 nan 0.000 0.616 143 E N 0.893 121.062 120.200 -0.051 0.000 2.392 143 E HA 0.435 4.785 4.350 -0.000 0.000 0.264 143 E C -2.670 173.902 176.600 -0.047 0.000 1.024 143 E CA -1.462 54.910 56.400 -0.048 0.000 0.903 143 E CB 0.549 30.229 29.700 -0.034 0.000 0.963 143 E HN 0.196 nan 8.360 nan 0.000 0.432 144 P HA 0.136 nan 4.420 nan 0.000 0.280 144 P C -0.963 176.317 177.300 -0.034 0.000 1.244 144 P CA -0.180 62.893 63.100 -0.046 0.000 0.784 144 P CB 0.698 32.366 31.700 -0.052 0.000 0.913 145 K N 2.337 122.721 120.400 -0.027 0.000 2.324 145 K HA 0.382 4.702 4.320 -0.000 0.000 0.253 145 K C -0.727 175.866 176.600 -0.013 0.000 0.932 145 K CA -1.167 55.109 56.287 -0.019 0.000 0.799 145 K CB 2.100 34.592 32.500 -0.014 0.000 1.154 145 K HN 0.318 nan 8.250 nan 0.000 0.425 146 L N 4.442 125.657 121.223 -0.013 0.000 2.385 146 L HA 0.070 4.410 4.340 -0.000 0.000 0.281 146 L C 0.538 177.416 176.870 0.013 0.000 1.106 146 L CA 0.321 55.157 54.840 -0.007 0.000 0.856 146 L CB 0.070 42.115 42.059 -0.022 0.000 1.186 146 L HN 0.589 nan 8.230 nan 0.000 0.453 147 I N 5.776 126.370 120.570 0.040 0.000 2.867 147 I HA 0.175 4.345 4.170 -0.000 0.000 0.265 147 I C -0.058 176.147 176.117 0.146 0.000 1.162 147 I CA 0.498 61.839 61.300 0.069 0.000 1.471 147 I CB -1.048 36.989 38.000 0.063 0.000 1.123 147 I HN 0.711 nan 8.210 nan 0.000 0.440 148 Y N 0.971 121.258 120.300 -0.021 0.000 2.620 148 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 148 Y C -1.809 174.078 175.900 -0.021 0.000 1.173 148 Y CA -1.460 56.628 58.100 -0.019 0.000 1.076 148 Y CB 1.051 39.500 38.460 -0.017 0.000 1.336 148 Y HN 0.214 nan 8.280 nan 0.000 0.459 149 E N 3.281 123.004 120.200 -0.796 0.000 2.378 149 E HA 0.526 4.876 4.350 -0.000 0.000 0.283 149 E C -2.309 173.896 176.600 -0.659 0.000 0.979 149 E CA -1.122 54.948 56.400 -0.551 0.000 0.795 149 E CB 2.062 31.623 29.700 -0.233 0.000 1.221 149 E HN 0.383 nan 8.360 nan 0.000 0.428 150 K N 2.996 123.170 120.400 -0.377 0.000 2.613 150 K HA 0.488 4.808 4.320 -0.000 0.000 0.248 150 K C -1.139 175.403 176.600 -0.096 0.000 0.959 150 K CA -0.395 55.760 56.287 -0.220 0.000 0.855 150 K CB 1.410 33.843 32.500 -0.112 0.000 1.143 150 K HN 0.661 nan 8.250 nan 0.000 0.437 151 L N 2.333 123.505 121.223 -0.085 0.000 2.301 151 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 151 L C -2.133 174.717 176.870 -0.033 0.000 1.016 151 L CA -2.354 52.456 54.840 -0.049 0.000 0.821 151 L CB 1.235 43.260 42.059 -0.058 0.000 1.346 151 L HN 0.273 nan 8.230 nan 0.000 0.429 152 P HA 0.104 nan 4.420 nan 0.000 0.269 152 P C 0.079 177.370 177.300 -0.014 0.000 1.209 152 P CA -0.151 62.944 63.100 -0.008 0.000 0.776 152 P CB 0.913 32.615 31.700 0.003 0.000 0.876 153 A N 2.544 125.358 122.820 -0.010 0.000 1.898 153 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 153 A C 1.234 178.812 177.584 -0.010 0.000 1.181 153 A CA 1.698 53.728 52.037 -0.013 0.000 0.620 153 A CB -0.893 18.102 19.000 -0.009 0.000 0.819 153 A HN 0.659 nan 8.150 nan 0.000 0.442 154 D N -0.401 119.998 120.400 -0.002 0.000 2.434 154 D HA 0.070 4.710 4.640 -0.000 0.000 0.232 154 D C 1.032 177.332 176.300 -0.000 0.000 1.166 154 D CA -0.329 53.672 54.000 0.001 0.000 0.830 154 D CB -0.749 40.059 40.800 0.012 0.000 0.960 154 D HN 0.469 nan 8.370 nan 0.000 0.497 155 I N 1.150 121.715 120.570 -0.009 0.000 2.315 155 I HA -0.349 3.821 4.170 -0.000 0.000 0.251 155 I C 2.349 178.450 176.117 -0.026 0.000 1.125 155 I CA 1.290 62.582 61.300 -0.013 0.000 1.392 155 I CB 0.125 38.110 38.000 -0.025 0.000 1.065 155 I HN 0.056 nan 8.210 nan 0.000 0.424 156 R N 0.524 121.005 120.500 -0.031 0.000 2.159 156 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 156 R C 1.479 177.752 176.300 -0.045 0.000 1.131 156 R CA 1.799 57.873 56.100 -0.044 0.000 0.982 156 R CB -0.666 29.611 30.300 -0.037 0.000 0.868 156 R HN 0.445 nan 8.270 nan 0.000 0.453 157 E N 0.159 120.347 120.200 -0.019 0.000 2.479 157 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 157 E C -0.087 176.525 176.600 0.020 0.000 1.049 157 E CA -0.144 56.254 56.400 -0.003 0.000 0.870 157 E CB 0.414 30.127 29.700 0.021 0.000 0.944 157 E HN 0.285 nan 8.360 nan 0.000 0.492 158 R N -0.445 120.062 120.500 0.012 0.000 2.758 158 R HA 0.341 4.681 4.340 -0.000 0.000 0.265 158 R C -0.943 175.381 176.300 0.041 0.000 1.016 158 R CA -0.826 55.320 56.100 0.076 0.000 1.040 158 R CB 0.955 31.302 30.300 0.079 0.000 1.152 158 R HN -0.039 nan 8.270 nan 0.000 0.503 159 W N 0.536 121.835 121.300 -0.001 0.000 2.316 159 W HA 0.359 5.019 4.660 -0.000 0.000 0.321 159 W C -0.483 176.034 176.519 -0.004 0.000 1.203 159 W CA -0.139 57.205 57.345 -0.000 0.000 1.214 159 W CB 1.194 30.654 29.460 0.000 0.000 1.169 159 W HN 0.078 nan 8.180 nan 0.000 0.561 160 V N 4.812 124.837 119.914 0.184 0.000 2.409 160 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 160 V C -0.344 175.821 176.094 0.119 0.000 1.020 160 V CA -1.082 61.281 62.300 0.106 0.000 0.848 160 V CB 1.402 33.236 31.823 0.019 0.000 0.990 160 V HN 0.397 nan 8.190 nan 0.000 0.430 161 M N 5.589 125.248 119.600 0.097 0.000 2.069 161 M HA 0.448 4.928 4.480 -0.000 0.000 0.349 161 M C -0.861 175.483 176.300 0.073 0.000 1.194 161 M CA -0.380 54.973 55.300 0.089 0.000 1.081 161 M CB 0.945 33.579 32.600 0.058 0.000 1.500 161 M HN 0.587 nan 8.290 nan 0.000 0.438 162 L N 6.720 128.003 121.223 0.099 0.000 2.260 162 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 162 L C -1.457 175.521 176.870 0.179 0.000 1.057 162 L CA 0.076 54.971 54.840 0.091 0.000 0.811 162 L CB 0.340 42.416 42.059 0.029 0.000 1.184 162 L HN 0.605 nan 8.230 nan 0.000 0.429 163 L N 5.127 126.415 121.223 0.110 0.000 2.272 163 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 163 L C -0.757 176.178 176.870 0.108 0.000 1.032 163 L CA -0.433 54.462 54.840 0.093 0.000 0.810 163 L CB 1.224 43.300 42.059 0.029 0.000 1.205 163 L HN 0.530 nan 8.230 nan 0.000 0.422 164 D N 4.472 124.955 120.400 0.138 0.000 2.452 164 D HA 0.189 4.829 4.640 -0.000 0.000 0.226 164 D C -1.974 174.308 176.300 -0.031 0.000 1.366 164 D CA -1.158 52.907 54.000 0.110 0.000 0.986 164 D CB 2.608 43.551 40.800 0.237 0.000 1.420 164 D HN 0.095 nan 8.370 nan 0.000 0.583 165 P HA -0.089 nan 4.420 nan 0.000 0.218 165 P C 0.414 177.549 177.300 -0.275 0.000 1.148 165 P CA 0.923 63.771 63.100 -0.420 0.000 0.822 165 P CB 0.507 31.598 31.700 -1.016 0.000 0.784 166 M N -1.149 118.388 119.600 -0.106 0.000 2.465 166 M HA 0.334 4.814 4.480 -0.000 0.000 0.316 166 M C -0.973 175.371 176.300 0.074 0.000 1.121 166 M CA -0.740 54.558 55.300 -0.003 0.000 0.934 166 M CB 3.011 35.658 32.600 0.079 0.000 1.692 166 M HN -0.211 nan 8.290 nan 0.000 0.444 167 C N 3.134 122.483 119.300 0.082 0.000 2.814 167 C HA 0.774 5.234 4.460 -0.000 0.000 0.269 167 C C 0.842 175.884 174.990 0.086 0.000 1.090 167 C CA -0.188 58.908 59.018 0.130 0.000 1.492 167 C CB -0.811 27.052 27.740 0.205 0.000 1.825 167 C HN 1.023 nan 8.230 nan 0.000 0.442 168 A N 3.474 126.339 122.820 0.074 0.000 1.972 168 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 168 A C 2.104 179.721 177.584 0.054 0.000 1.467 168 A CA 1.511 53.592 52.037 0.073 0.000 0.631 168 A CB -0.928 18.122 19.000 0.083 0.000 1.143 168 A HN 0.996 nan 8.150 nan 0.000 0.502 169 T N -4.121 110.448 114.554 0.026 0.000 3.067 169 T HA 0.421 4.771 4.350 -0.000 0.000 0.257 169 T C 1.081 175.773 174.700 -0.014 0.000 1.105 169 T CA 1.274 63.377 62.100 0.004 0.000 1.104 169 T CB 0.286 69.122 68.868 -0.053 0.000 0.925 169 T HN 1.947 nan 8.240 nan 0.000 0.498 170 A N 0.158 122.971 122.820 -0.013 0.000 3.172 170 A HA -0.128 4.192 4.320 -0.000 0.000 0.263 170 A C 1.896 179.441 177.584 -0.065 0.000 1.215 170 A CA 1.494 53.509 52.037 -0.036 0.000 1.065 170 A CB -2.490 16.488 19.000 -0.036 0.000 1.148 170 A HN 0.984 nan 8.150 nan 0.000 0.904 171 G N -0.675 108.086 108.800 -0.066 0.000 2.440 171 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.218 171 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.218 171 G C 1.661 176.514 174.900 -0.078 0.000 1.154 171 G CA 1.855 46.911 45.100 -0.073 0.000 0.767 171 G HN 1.037 nan 8.290 nan 0.000 0.552 172 S N -0.145 115.507 115.700 -0.081 0.000 2.345 172 S HA -0.113 4.356 4.470 -0.000 0.000 0.220 172 S C 2.329 176.851 174.600 -0.130 0.000 1.031 172 S CA 1.032 59.182 58.200 -0.084 0.000 0.996 172 S CB -0.571 62.594 63.200 -0.057 0.000 0.882 172 S HN 0.170 nan 8.310 nan 0.000 0.445 173 V N 1.258 121.060 119.914 -0.186 0.000 2.407 173 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 173 V C 2.270 178.177 176.094 -0.311 0.000 1.055 173 V CA 1.698 63.791 62.300 -0.345 0.000 1.049 173 V CB -0.719 30.716 31.823 -0.647 0.000 0.662 173 V HN 0.666 nan 8.190 nan 0.000 0.455 174 C N -0.131 119.057 119.300 -0.186 0.000 2.425 174 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 174 C C 2.655 177.595 174.990 -0.084 0.000 1.280 174 C CA 1.255 60.234 59.018 -0.065 0.000 1.744 174 C CB -0.947 26.834 27.740 0.068 0.000 1.989 174 C HN 0.523 nan 8.230 nan 0.000 0.491 175 K N 1.670 122.016 120.400 -0.089 0.000 2.057 175 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 175 K C 2.137 178.665 176.600 -0.120 0.000 1.050 175 K CA 1.906 58.146 56.287 -0.078 0.000 0.935 175 K CB -0.849 31.611 32.500 -0.067 0.000 0.715 175 K HN 0.406 nan 8.250 nan 0.000 0.439 176 A N 0.826 123.550 122.820 -0.159 0.000 1.902 176 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 176 A C 2.361 179.811 177.584 -0.224 0.000 1.181 176 A CA 1.636 53.570 52.037 -0.171 0.000 0.623 176 A CB -0.602 18.288 19.000 -0.183 0.000 0.818 176 A HN 0.316 nan 8.150 nan 0.000 0.443 177 I N -0.623 119.745 120.570 -0.337 0.000 2.226 177 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 177 I C 2.546 178.431 176.117 -0.385 0.000 1.100 177 I CA 1.748 62.757 61.300 -0.485 0.000 1.374 177 I CB -0.378 37.078 38.000 -0.907 0.000 1.057 177 I HN 0.543 nan 8.210 nan 0.000 0.413 178 E N 0.968 121.011 120.200 -0.261 0.000 2.049 178 E HA -0.281 4.069 4.350 -0.000 0.000 0.198 178 E C 2.356 178.899 176.600 -0.095 0.000 1.007 178 E CA 2.245 58.588 56.400 -0.094 0.000 0.809 178 E CB -0.072 29.624 29.700 -0.007 0.000 0.749 178 E HN 0.361 nan 8.360 nan 0.000 0.450 179 V N 0.433 120.286 119.914 -0.103 0.000 2.343 179 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 179 V C 2.214 178.250 176.094 -0.097 0.000 1.051 179 V CA 1.437 63.685 62.300 -0.087 0.000 1.036 179 V CB -0.391 31.385 31.823 -0.078 0.000 0.654 179 V HN 0.253 nan 8.190 nan 0.000 0.451 180 L N -0.210 120.937 121.223 -0.127 0.000 2.012 180 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 180 L C 2.528 179.331 176.870 -0.111 0.000 1.073 180 L CA 2.179 56.946 54.840 -0.122 0.000 0.748 180 L CB -1.262 40.706 42.059 -0.152 0.000 0.891 180 L HN 0.347 nan 8.230 nan 0.000 0.431 181 L N -1.024 120.124 121.223 -0.126 0.000 2.046 181 L HA -0.241 4.098 4.340 -0.000 0.000 0.208 181 L C 2.715 179.549 176.870 -0.059 0.000 1.077 181 L CA 1.344 56.130 54.840 -0.090 0.000 0.747 181 L CB -0.495 41.521 42.059 -0.072 0.000 0.896 181 L HN 0.304 nan 8.230 nan 0.000 0.432 182 R N 0.112 120.580 120.500 -0.054 0.000 2.127 182 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 182 R C 1.956 178.230 176.300 -0.044 0.000 1.134 182 R CA 1.191 57.266 56.100 -0.041 0.000 0.975 182 R CB -0.000 30.277 30.300 -0.038 0.000 0.865 182 R HN 0.228 nan 8.270 nan 0.000 0.447 183 L N -0.269 120.922 121.223 -0.054 0.000 2.478 183 L HA 0.161 4.501 4.340 -0.000 0.000 0.223 183 L C 1.415 178.256 176.870 -0.048 0.000 1.140 183 L CA 1.767 56.576 54.840 -0.051 0.000 0.842 183 L CB -0.255 41.769 42.059 -0.058 0.000 0.953 183 L HN 0.654 nan 8.230 nan 0.000 0.452 184 G N -1.260 107.509 108.800 -0.053 0.000 2.192 184 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.193 184 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.193 184 G C 0.245 175.104 174.900 -0.069 0.000 0.999 184 G CA 0.010 45.078 45.100 -0.052 0.000 0.659 184 G HN 0.061 nan 8.290 nan 0.000 0.503 185 V N 2.547 122.411 119.914 -0.083 0.000 2.637 185 V HA 0.294 4.414 4.120 -0.000 0.000 0.296 185 V C 0.682 176.702 176.094 -0.123 0.000 1.046 185 V CA -0.317 61.918 62.300 -0.109 0.000 1.066 185 V CB 1.243 32.997 31.823 -0.115 0.000 0.968 185 V HN 0.221 nan 8.190 nan 0.000 0.483 186 K N 4.143 124.448 120.400 -0.159 0.000 2.349 186 K HA 0.099 4.419 4.320 -0.000 0.000 0.288 186 K C 1.197 177.696 176.600 -0.169 0.000 1.058 186 K CA 0.070 56.261 56.287 -0.159 0.000 0.953 186 K CB 0.807 33.185 32.500 -0.203 0.000 0.997 186 K HN 0.781 nan 8.250 nan 0.000 0.477 187 E N 2.816 122.952 120.200 -0.106 0.000 2.147 187 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 187 E C 1.040 177.591 176.600 -0.081 0.000 1.005 187 E CA 1.542 57.895 56.400 -0.078 0.000 0.810 187 E CB 0.376 30.080 29.700 0.007 0.000 0.736 187 E HN 0.559 nan 8.360 nan 0.000 0.460 188 E N 0.268 120.406 120.200 -0.103 0.000 2.511 188 E HA -0.140 4.209 4.350 -0.000 0.000 0.196 188 E C 1.001 177.439 176.600 -0.271 0.000 1.066 188 E CA 0.456 56.798 56.400 -0.096 0.000 0.871 188 E CB -0.021 29.645 29.700 -0.057 0.000 0.863 188 E HN 0.268 nan 8.360 nan 0.000 0.520 189 R N 0.601 120.838 120.500 -0.439 0.000 2.507 189 R HA 0.400 4.740 4.340 -0.000 0.000 0.298 189 R C 0.071 176.220 176.300 -0.253 0.000 0.999 189 R CA -0.141 55.461 56.100 -0.829 0.000 1.082 189 R CB 0.431 30.047 30.300 -1.141 0.000 1.246 189 R HN 0.114 nan 8.270 nan 0.000 0.553 190 I N 1.637 122.155 120.570 -0.087 0.000 2.339 190 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 190 I C -0.196 175.991 176.117 0.116 0.000 0.994 190 I CA -0.557 60.746 61.300 0.006 0.000 1.191 190 I CB 1.709 39.663 38.000 -0.075 0.000 1.343 190 I HN -0.107 nan 8.210 nan 0.000 0.458 191 I N 6.639 127.310 120.570 0.169 0.000 2.354 191 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 191 I C -0.700 175.542 176.117 0.208 0.000 1.007 191 I CA -0.594 60.824 61.300 0.198 0.000 1.167 191 I CB 1.290 39.411 38.000 0.201 0.000 1.320 191 I HN 0.396 nan 8.210 nan 0.000 0.458 192 F N 8.591 128.548 119.950 0.011 0.000 2.390 192 F HA 0.399 4.926 4.527 -0.000 0.000 0.361 192 F C -0.320 175.469 175.800 -0.018 0.000 1.124 192 F CA -0.920 57.062 58.000 -0.030 0.000 1.149 192 F CB 0.721 39.678 39.000 -0.072 0.000 1.160 192 F HN 0.034 nan 8.300 nan 0.000 0.501 193 V N 7.764 127.666 119.914 -0.021 0.000 2.383 193 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 193 V C -0.007 175.841 176.094 -0.411 0.000 1.036 193 V CA -0.651 61.527 62.300 -0.203 0.000 0.889 193 V CB 0.991 32.770 31.823 -0.075 0.000 0.985 193 V HN 0.816 nan 8.190 nan 0.000 0.459 194 N N 4.053 122.445 118.700 -0.514 0.000 2.284 194 N HA 0.477 5.217 4.740 -0.000 0.000 0.289 194 N C 0.212 175.536 175.510 -0.309 0.000 1.179 194 N CA -0.660 52.084 53.050 -0.510 0.000 0.774 194 N CB 2.688 40.640 38.487 -0.893 0.000 1.548 194 N HN 0.411 nan 8.380 nan 0.000 0.473 195 I N 0.649 121.058 120.570 -0.268 0.000 2.556 195 I HA 0.193 4.363 4.170 -0.000 0.000 0.251 195 I C 0.502 176.544 176.117 -0.125 0.000 1.105 195 I CA 0.450 61.634 61.300 -0.194 0.000 1.436 195 I CB 0.355 38.217 38.000 -0.231 0.000 1.139 195 I HN 0.333 nan 8.210 nan 0.000 0.438 196 L N 0.992 122.148 121.223 -0.112 0.000 2.410 196 L HA 0.734 5.074 4.340 -0.000 0.000 0.270 196 L C -1.138 175.714 176.870 -0.030 0.000 0.983 196 L CA -0.397 54.419 54.840 -0.040 0.000 0.822 196 L CB 1.949 44.019 42.059 0.018 0.000 1.285 196 L HN 0.029 nan 8.230 nan 0.000 0.409 197 A N 3.436 126.250 122.820 -0.010 0.000 2.479 197 A HA 0.950 5.270 4.320 -0.000 0.000 0.296 197 A C -1.237 176.369 177.584 0.037 0.000 1.121 197 A CA -0.348 51.695 52.037 0.010 0.000 0.743 197 A CB 1.895 20.887 19.000 -0.013 0.000 1.323 197 A HN 0.822 nan 8.150 nan 0.000 0.415 198 A N 0.760 123.609 122.820 0.048 0.000 2.350 198 A HA 0.760 5.080 4.320 -0.000 0.000 0.324 198 A C -2.105 175.509 177.584 0.050 0.000 1.118 198 A CA -1.821 50.250 52.037 0.057 0.000 0.783 198 A CB 0.755 19.796 19.000 0.069 0.000 1.236 198 A HN 0.426 nan 8.150 nan 0.000 0.457 199 P HA -0.303 nan 4.420 nan 0.000 0.216 199 P C 1.483 178.819 177.300 0.059 0.000 1.154 199 P CA 2.081 65.224 63.100 0.072 0.000 0.865 199 P CB 0.066 31.823 31.700 0.094 0.000 0.789 200 Q N -0.857 118.980 119.800 0.061 0.000 2.124 200 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 200 Q C 2.233 178.252 176.000 0.031 0.000 0.977 200 Q CA 1.964 57.801 55.803 0.056 0.000 0.850 200 Q CB -1.627 27.149 28.738 0.063 0.000 0.901 200 Q HN 0.180 nan 8.270 nan 0.000 0.429 201 G N 1.904 110.720 108.800 0.027 0.000 2.402 201 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 201 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 201 G C 1.536 176.422 174.900 -0.024 0.000 1.162 201 G CA 0.821 45.929 45.100 0.014 0.000 0.777 201 G HN 0.304 nan 8.290 nan 0.000 0.539 202 I N 0.799 121.343 120.570 -0.042 0.000 2.127 202 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 202 I C 2.750 178.718 176.117 -0.249 0.000 1.075 202 I CA 1.411 62.629 61.300 -0.136 0.000 1.334 202 I CB -0.493 37.401 38.000 -0.176 0.000 1.040 202 I HN 0.291 nan 8.210 nan 0.000 0.405 203 E N 0.483 120.574 120.200 -0.181 0.000 2.085 203 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 203 E C 2.336 178.953 176.600 0.027 0.000 0.994 203 E CA 0.955 57.337 56.400 -0.029 0.000 0.801 203 E CB -0.258 29.535 29.700 0.155 0.000 0.743 203 E HN 0.388 nan 8.360 nan 0.000 0.453 204 R N 1.005 121.500 120.500 -0.008 0.000 2.073 204 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 204 R C 2.553 178.818 176.300 -0.059 0.000 1.134 204 R CA 1.223 57.312 56.100 -0.018 0.000 0.952 204 R CB -0.629 29.658 30.300 -0.021 0.000 0.850 204 R HN 0.199 nan 8.270 nan 0.000 0.433 205 V N 0.317 120.154 119.914 -0.128 0.000 2.343 205 V HA -0.221 3.899 4.120 -0.000 0.000 0.247 205 V C 1.807 177.751 176.094 -0.250 0.000 1.051 205 V CA 1.812 63.987 62.300 -0.207 0.000 1.036 205 V CB -0.522 31.089 31.823 -0.353 0.000 0.654 205 V HN 0.193 nan 8.190 nan 0.000 0.451 206 F N 1.081 121.026 119.950 -0.009 0.000 2.325 206 F HA 0.073 4.599 4.527 -0.000 0.000 0.299 206 F C 2.420 178.255 175.800 0.059 0.000 1.090 206 F CA 1.780 59.813 58.000 0.055 0.000 1.392 206 F CB -0.558 38.500 39.000 0.098 0.000 1.053 206 F HN 0.232 nan 8.300 nan 0.000 0.521 207 K N 0.911 121.406 120.400 0.158 0.000 2.103 207 K HA -0.141 4.178 4.320 -0.000 0.000 0.204 207 K C 1.545 178.101 176.600 -0.072 0.000 1.052 207 K CA 1.616 57.949 56.287 0.076 0.000 0.945 207 K CB -0.133 32.402 32.500 0.059 0.000 0.722 207 K HN 0.270 nan 8.250 nan 0.000 0.443 208 E N -0.415 119.657 120.200 -0.212 0.000 2.086 208 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 208 E C 0.018 176.079 176.600 -0.899 0.000 0.975 208 E CA 0.798 56.833 56.400 -0.609 0.000 0.813 208 E CB 0.137 29.340 29.700 -0.829 0.000 0.768 208 E HN 0.381 nan 8.360 nan 0.000 0.457 209 Y N 0.730 121.013 120.300 -0.029 0.000 2.584 209 Y HA 0.229 4.779 4.550 -0.000 0.000 0.358 209 Y C -1.867 174.082 175.900 0.083 0.000 1.028 209 Y CA -2.305 55.786 58.100 -0.015 0.000 1.148 209 Y CB 0.951 39.358 38.460 -0.089 0.000 1.126 209 Y HN -0.022 nan 8.280 nan 0.000 0.658 210 P HA -0.210 nan 4.420 nan 0.000 0.220 210 P C 0.629 178.144 177.300 0.358 0.000 1.144 210 P CA 1.539 64.860 63.100 0.369 0.000 0.800 210 P CB 0.480 32.304 31.700 0.207 0.000 0.772 211 K N -0.212 120.340 120.400 0.254 0.000 2.400 211 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 211 K C 1.166 177.891 176.600 0.208 0.000 1.033 211 K CA 0.004 56.409 56.287 0.197 0.000 1.021 211 K CB -0.019 32.550 32.500 0.114 0.000 0.808 211 K HN 0.138 nan 8.250 nan 0.000 0.505 212 V N 0.086 120.135 119.914 0.226 0.000 3.319 212 V HA 0.236 4.356 4.120 -0.000 0.000 0.303 212 V C -0.105 176.180 176.094 0.318 0.000 1.094 212 V CA -0.814 61.590 62.300 0.173 0.000 1.106 212 V CB 0.851 32.696 31.823 0.037 0.000 1.099 212 V HN 0.034 nan 8.190 nan 0.000 0.476 213 R N 2.275 122.938 120.500 0.271 0.000 2.664 213 R HA 0.744 5.084 4.340 -0.000 0.000 0.286 213 R C -0.462 176.018 176.300 0.300 0.000 0.967 213 R CA -0.519 55.769 56.100 0.312 0.000 0.933 213 R CB 1.820 32.267 30.300 0.246 0.000 1.146 213 R HN 0.959 nan 8.270 nan 0.000 0.468 214 M N 2.501 122.296 119.600 0.325 0.000 2.327 214 M HA 0.474 4.954 4.480 -0.000 0.000 0.298 214 M C -1.640 174.705 176.300 0.076 0.000 1.065 214 M CA -0.854 54.566 55.300 0.200 0.000 0.916 214 M CB 1.848 34.604 32.600 0.260 0.000 1.630 214 M HN 0.346 nan 8.290 nan 0.000 0.442 215 V N 3.390 123.275 119.914 -0.047 0.000 2.409 215 V HA 0.665 4.785 4.120 -0.000 0.000 0.291 215 V C -0.219 175.784 176.094 -0.152 0.000 1.020 215 V CA -0.434 61.830 62.300 -0.061 0.000 0.848 215 V CB 1.633 33.429 31.823 -0.045 0.000 0.990 215 V HN 0.931 nan 8.190 nan 0.000 0.430 216 T N 2.827 117.315 114.554 -0.109 0.000 2.901 216 T HA 0.700 5.050 4.350 -0.000 0.000 0.293 216 T C 0.665 175.315 174.700 -0.083 0.000 1.084 216 T CA 0.382 62.401 62.100 -0.136 0.000 1.008 216 T CB 2.130 70.923 68.868 -0.125 0.000 1.170 216 T HN 0.710 nan 8.240 nan 0.000 0.509 217 A N 1.315 124.085 122.820 -0.083 0.000 2.169 217 A HA 0.818 5.138 4.320 -0.000 0.000 0.210 217 A C 0.863 178.429 177.584 -0.031 0.000 1.168 217 A CA 0.718 52.724 52.037 -0.052 0.000 0.813 217 A CB -0.149 18.817 19.000 -0.056 0.000 0.861 217 A HN 1.391 nan 8.150 nan 0.000 0.481 218 A N -1.383 121.418 122.820 -0.030 0.000 2.605 218 A HA 0.584 4.904 4.320 -0.000 0.000 0.294 218 A C -1.578 176.006 177.584 0.000 0.000 1.062 218 A CA -0.324 51.709 52.037 -0.007 0.000 0.682 218 A CB 0.942 19.943 19.000 0.002 0.000 1.278 218 A HN 0.490 nan 8.150 nan 0.000 0.410 219 V N 2.392 122.316 119.914 0.017 0.000 2.443 219 V HA 0.416 4.536 4.120 -0.000 0.000 0.293 219 V C -0.741 175.376 176.094 0.037 0.000 1.021 219 V CA -0.545 61.772 62.300 0.029 0.000 0.848 219 V CB 1.493 33.341 31.823 0.041 0.000 0.998 219 V HN 0.956 nan 8.190 nan 0.000 0.424 220 D N 2.387 122.813 120.400 0.043 0.000 2.506 220 D HA 0.435 5.075 4.640 -0.000 0.000 0.272 220 D C 1.089 177.420 176.300 0.051 0.000 1.214 220 D CA -0.543 53.486 54.000 0.048 0.000 1.067 220 D CB 0.923 41.757 40.800 0.056 0.000 1.117 220 D HN 0.185 nan 8.370 nan 0.000 0.578 221 I N -0.357 120.243 120.570 0.050 0.000 2.188 221 I HA -0.022 4.148 4.170 -0.000 0.000 0.237 221 I C 1.288 177.437 176.117 0.053 0.000 1.073 221 I CA 0.920 62.249 61.300 0.048 0.000 1.359 221 I CB -1.025 37.000 38.000 0.041 0.000 1.083 221 I HN 0.537 nan 8.210 nan 0.000 0.412 222 C N -1.345 117.988 119.300 0.055 0.000 3.275 222 C HA 0.759 5.219 4.460 -0.000 0.000 0.373 222 C C -0.713 174.318 174.990 0.068 0.000 1.934 222 C CA -1.197 57.856 59.018 0.058 0.000 1.228 222 C CB 1.319 29.087 27.740 0.047 0.000 2.317 222 C HN 0.137 nan 8.230 nan 0.000 0.437 223 L N 2.739 124.001 121.223 0.065 0.000 2.354 223 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 223 L C -0.003 176.887 176.870 0.034 0.000 1.005 223 L CA 0.072 54.956 54.840 0.074 0.000 0.819 223 L CB 1.686 43.799 42.059 0.091 0.000 1.311 223 L HN 1.016 nan 8.230 nan 0.000 0.423 224 N N -0.292 118.422 118.700 0.024 0.000 2.476 224 N HA 0.145 4.885 4.740 -0.000 0.000 0.287 224 N C 0.886 176.282 175.510 -0.190 0.000 1.262 224 N CA 0.100 53.129 53.050 -0.034 0.000 0.980 224 N CB 0.192 38.689 38.487 0.016 0.000 1.163 224 N HN 0.494 nan 8.380 nan 0.000 0.592 225 S N -0.754 114.815 115.700 -0.218 0.000 2.442 225 S HA -0.113 4.357 4.470 -0.000 0.000 0.236 225 S C 1.508 175.670 174.600 -0.730 0.000 1.007 225 S CA 0.727 58.693 58.200 -0.390 0.000 0.965 225 S CB -0.279 62.797 63.200 -0.206 0.000 0.773 225 S HN 0.605 nan 8.310 nan 0.000 0.504 226 R N -0.803 119.432 120.500 -0.442 0.000 2.310 226 R HA 0.243 4.583 4.340 -0.000 0.000 0.202 226 R C -0.454 175.626 176.300 -0.367 0.000 0.933 226 R CA 0.276 56.172 56.100 -0.341 0.000 1.054 226 R CB -0.356 29.966 30.300 0.036 0.000 0.985 226 R HN 0.549 nan 8.270 nan 0.000 0.489 227 Y N -4.509 115.741 120.300 -0.082 0.000 4.569 227 Y HA -0.314 4.236 4.550 -0.000 0.000 0.237 227 Y C -0.771 175.024 175.900 -0.176 0.000 1.090 227 Y CA -0.136 57.889 58.100 -0.125 0.000 2.052 227 Y CB -2.863 35.500 38.460 -0.162 0.000 1.621 227 Y HN 0.004 nan 8.280 nan 0.000 0.682 228 Y N 0.407 120.767 120.300 0.100 0.000 2.352 228 Y HA 0.562 5.112 4.550 -0.000 0.000 0.326 228 Y C 0.944 176.888 175.900 0.074 0.000 1.166 228 Y CA -1.706 56.450 58.100 0.093 0.000 1.182 228 Y CB 0.652 39.151 38.460 0.065 0.000 1.216 228 Y HN -0.018 nan 8.280 nan 0.000 0.474 229 I N 3.243 123.983 120.570 0.283 0.000 2.575 229 I HA 0.228 4.398 4.170 -0.000 0.000 0.285 229 I C -0.230 175.973 176.117 0.143 0.000 1.085 229 I CA -0.186 61.218 61.300 0.173 0.000 1.403 229 I CB 0.685 38.774 38.000 0.150 0.000 1.409 229 I HN 0.312 nan 8.210 nan 0.000 0.557 230 V N 7.718 127.693 119.914 0.101 0.000 2.735 230 V HA 0.486 4.606 4.120 -0.000 0.000 0.310 230 V C -1.958 174.172 176.094 0.060 0.000 1.061 230 V CA -1.678 60.666 62.300 0.074 0.000 0.913 230 V CB 2.196 34.056 31.823 0.062 0.000 1.005 230 V HN 0.576 nan 8.190 nan 0.000 0.428 231 P HA 0.107 nan 4.420 nan 0.000 0.220 231 P C 0.999 178.331 177.300 0.054 0.000 1.148 231 P CA 1.766 64.892 63.100 0.044 0.000 0.803 231 P CB -0.263 31.458 31.700 0.035 0.000 0.782 232 G N 0.791 109.633 108.800 0.071 0.000 2.578 232 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.275 232 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.275 232 G C 0.381 175.339 174.900 0.096 0.000 1.271 232 G CA 0.211 45.367 45.100 0.094 0.000 0.941 232 G HN 0.437 nan 8.290 nan 0.000 0.564 233 I N 0.131 120.772 120.570 0.119 0.000 4.541 233 I HA 0.508 4.677 4.170 -0.000 0.000 0.337 233 I C 1.183 177.339 176.117 0.064 0.000 1.338 233 I CA 1.467 62.852 61.300 0.141 0.000 1.244 233 I CB -0.057 38.109 38.000 0.276 0.000 1.417 233 I HN 2.330 nan 8.210 nan 0.000 0.501 234 G N 1.519 110.303 108.800 -0.028 0.000 2.508 234 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 234 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 234 G C -0.713 174.119 174.900 -0.114 0.000 1.287 234 G CA -0.008 44.958 45.100 -0.224 0.000 0.916 234 G HN 0.268 nan 8.290 nan 0.000 0.574 235 D N 0.511 120.841 120.400 -0.116 0.000 2.393 235 D HA 0.371 5.011 4.640 -0.000 0.000 0.232 235 D C 1.368 177.747 176.300 0.133 0.000 1.192 235 D CA -0.256 53.820 54.000 0.126 0.000 0.882 235 D CB 0.306 41.192 40.800 0.143 0.000 1.038 235 D HN 0.292 nan 8.370 nan 0.000 0.499 236 F N 3.595 123.623 119.950 0.130 0.000 2.063 236 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 236 F C 2.221 178.116 175.800 0.157 0.000 1.109 236 F CA 2.368 60.462 58.000 0.156 0.000 1.212 236 F CB -0.272 38.838 39.000 0.184 0.000 0.973 236 F HN 0.483 nan 8.300 nan 0.000 0.480 237 G N -0.647 108.403 108.800 0.417 0.000 2.446 237 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.217 237 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.217 237 G C 1.406 176.490 174.900 0.307 0.000 1.168 237 G CA 1.137 46.494 45.100 0.428 0.000 0.771 237 G HN 0.337 nan 8.290 nan 0.000 0.551 238 D N 0.196 120.691 120.400 0.160 0.000 2.117 238 D HA -0.040 4.600 4.640 -0.000 0.000 0.197 238 D C 2.748 179.010 176.300 -0.062 0.000 0.987 238 D CA 0.538 54.583 54.000 0.074 0.000 0.829 238 D CB -0.125 40.691 40.800 0.026 0.000 0.961 238 D HN 0.219 nan 8.370 nan 0.000 0.460 239 R N -0.304 120.047 120.500 -0.248 0.000 2.066 239 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 239 R C 2.346 178.308 176.300 -0.564 0.000 1.131 239 R CA 0.633 56.380 56.100 -0.588 0.000 0.955 239 R CB -0.798 28.815 30.300 -1.145 0.000 0.851 239 R HN 0.316 nan 8.270 nan 0.000 0.432 240 Y N 0.541 120.510 120.300 -0.553 0.000 2.181 240 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 240 Y C 1.695 177.388 175.900 -0.345 0.000 1.146 240 Y CA 1.600 59.479 58.100 -0.368 0.000 1.164 240 Y CB -0.164 38.026 38.460 -0.450 0.000 0.982 240 Y HN -0.123 nan 8.280 nan 0.000 0.515 241 F N -0.164 119.852 119.950 0.110 0.000 2.789 241 F HA 0.248 4.775 4.527 -0.000 0.000 0.300 241 F C 1.862 177.644 175.800 -0.031 0.000 1.132 241 F CA 0.782 58.816 58.000 0.057 0.000 1.404 241 F CB -0.289 38.789 39.000 0.131 0.000 1.114 241 F HN 0.125 nan 8.300 nan 0.000 0.584 242 G N 0.811 109.642 108.800 0.052 0.000 2.198 242 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 242 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 242 G C 0.471 175.386 174.900 0.026 0.000 1.042 242 G CA 0.513 45.611 45.100 -0.003 0.000 0.791 242 G HN 0.413 nan 8.290 nan 0.000 0.502 243 T N -2.427 112.159 114.554 0.053 0.000 3.221 243 T HA 0.667 5.017 4.350 -0.000 0.000 0.246 243 T C 1.033 175.744 174.700 0.019 0.000 0.952 243 T CA -0.331 61.793 62.100 0.041 0.000 0.994 243 T CB 0.570 69.475 68.868 0.062 0.000 1.127 243 T HN 0.209 nan 8.240 nan 0.000 0.549 244 M N 0.000 119.594 119.600 -0.009 0.000 2.572 244 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 244 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 244 M CB 0.000 32.573 32.600 -0.045 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411