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 1t56_1_A DATA FIRST_RESID 22 DATA SEQUENCE GDDRELAILA TAENLLEDRP LADISVDDLA KGAGISRPTF YFYFPSKEAV DATA SEQUENCE LLTLLDRVVN QADMALQTLA ENPADTDREN MWRTGINVFF ETFGSHKAVT DATA SEQUENCE RAGQAARATS VEVAELWSTF MQKWIAYTAA VIDAERDRGA APRTLPAHEL DATA SEQUENCE ATALNLMNER TLFASFAGEQ PSVPEARVLD TLVHIWVTSI YGE 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 22 G C 0.000 174.981 174.900 0.135 0.000 0.946 22 G CA 0.000 45.248 45.100 0.246 0.000 0.502 23 D N 0.988 121.427 120.400 0.066 0.000 2.219 23 D HA 0.038 4.679 4.640 0.003 0.000 0.205 23 D C 1.775 178.052 176.300 -0.038 0.000 0.970 23 D CA 1.733 55.738 54.000 0.009 0.000 0.851 23 D CB -0.396 40.414 40.800 0.016 0.000 0.943 23 D HN 0.251 nan 8.370 nan 0.000 0.488 24 D N -0.542 119.840 120.400 -0.030 0.000 2.123 24 D HA -0.057 4.585 4.640 0.003 0.000 0.200 24 D C 2.497 178.742 176.300 -0.092 0.000 0.976 24 D CA 0.757 54.732 54.000 -0.042 0.000 0.831 24 D CB -0.128 40.662 40.800 -0.016 0.000 0.974 24 D HN 0.235 nan 8.370 nan 0.000 0.469 25 R N 0.284 120.686 120.500 -0.163 0.000 2.090 25 R HA -0.031 4.311 4.340 0.003 0.000 0.228 25 R C 2.199 178.243 176.300 -0.426 0.000 1.110 25 R CA 1.114 57.044 56.100 -0.283 0.000 0.973 25 R CB -0.616 29.482 30.300 -0.337 0.000 0.869 25 R HN 0.464 nan 8.270 nan 0.000 0.440 26 E N 0.350 120.232 120.200 -0.530 0.000 2.072 26 E HA -0.101 4.251 4.350 0.003 0.000 0.191 26 E C 2.036 178.610 176.600 -0.043 0.000 0.985 26 E CA 1.311 57.531 56.400 -0.299 0.000 0.801 26 E CB -0.109 29.465 29.700 -0.210 0.000 0.750 26 E HN 0.356 nan 8.360 nan 0.000 0.452 27 L N 0.272 121.461 121.223 -0.057 0.000 2.141 27 L HA -0.132 4.210 4.340 0.003 0.000 0.209 27 L C 2.543 179.403 176.870 -0.017 0.000 1.094 27 L CA 0.884 55.714 54.840 -0.016 0.000 0.763 27 L CB -0.312 41.735 42.059 -0.020 0.000 0.908 27 L HN 0.209 nan 8.230 nan 0.000 0.437 28 A N 0.109 122.908 122.820 -0.036 0.000 1.929 28 A HA -0.107 4.215 4.320 0.003 0.000 0.216 28 A C 2.168 179.750 177.584 -0.003 0.000 1.176 28 A CA 1.112 53.136 52.037 -0.022 0.000 0.628 28 A CB -0.452 18.531 19.000 -0.028 0.000 0.816 28 A HN 0.332 nan 8.150 nan 0.000 0.444 29 I N -0.386 120.192 120.570 0.015 0.000 2.252 29 I HA -0.232 3.939 4.170 0.003 0.000 0.245 29 I C 2.320 178.428 176.117 -0.015 0.000 1.102 29 I CA 0.982 62.314 61.300 0.052 0.000 1.385 29 I CB -0.275 37.819 38.000 0.156 0.000 1.064 29 I HN 0.269 nan 8.210 nan 0.000 0.414 30 L N 0.388 121.601 121.223 -0.016 0.000 2.056 30 L HA -0.180 4.162 4.340 0.003 0.000 0.207 30 L C 2.832 179.678 176.870 -0.040 0.000 1.078 30 L CA 1.337 56.147 54.840 -0.051 0.000 0.749 30 L CB -0.710 41.347 42.059 -0.004 0.000 0.901 30 L HN 0.232 nan 8.230 nan 0.000 0.433 31 A N -0.541 122.266 122.820 -0.021 0.000 1.902 31 A HA -0.191 4.130 4.320 0.003 0.000 0.217 31 A C 2.365 179.935 177.584 -0.023 0.000 1.181 31 A CA 2.276 54.303 52.037 -0.018 0.000 0.623 31 A CB -0.898 18.095 19.000 -0.013 0.000 0.818 31 A HN 0.373 nan 8.150 nan 0.000 0.443 32 T N 0.277 114.817 114.554 -0.023 0.000 2.746 32 T HA -0.034 4.317 4.350 0.003 0.000 0.267 32 T C 2.219 176.896 174.700 -0.039 0.000 1.039 32 T CA 1.617 63.701 62.100 -0.027 0.000 1.142 32 T CB -0.429 68.428 68.868 -0.019 0.000 0.866 32 T HN 0.596 nan 8.240 nan 0.000 0.444 33 A N 1.241 124.031 122.820 -0.050 0.000 1.902 33 A HA -0.123 4.198 4.320 0.003 0.000 0.217 33 A C 2.189 179.741 177.584 -0.053 0.000 1.181 33 A CA 1.950 53.949 52.037 -0.064 0.000 0.623 33 A CB -0.635 18.307 19.000 -0.096 0.000 0.818 33 A HN 0.606 nan 8.150 nan 0.000 0.443 34 E N -0.200 119.973 120.200 -0.044 0.000 2.077 34 E HA -0.258 4.094 4.350 0.003 0.000 0.193 34 E C 1.937 178.521 176.600 -0.027 0.000 0.989 34 E CA 1.428 57.811 56.400 -0.029 0.000 0.800 34 E CB -0.196 29.499 29.700 -0.008 0.000 0.746 34 E HN 0.656 nan 8.360 nan 0.000 0.452 35 N N 0.061 118.743 118.700 -0.029 0.000 2.142 35 N HA -0.130 4.611 4.740 0.003 0.000 0.186 35 N C 1.770 177.260 175.510 -0.033 0.000 1.023 35 N CA 1.213 54.245 53.050 -0.030 0.000 0.852 35 N CB -0.118 38.353 38.487 -0.028 0.000 0.998 35 N HN 0.181 nan 8.380 nan 0.000 0.424 36 L N -0.090 121.111 121.223 -0.037 0.000 2.217 36 L HA -0.019 4.323 4.340 0.003 0.000 0.211 36 L C 1.960 178.808 176.870 -0.038 0.000 1.107 36 L CA 0.468 55.285 54.840 -0.038 0.000 0.783 36 L CB -0.272 41.760 42.059 -0.045 0.000 0.919 36 L HN 0.260 nan 8.230 nan 0.000 0.442 37 L N -0.545 120.655 121.223 -0.039 0.000 2.291 37 L HA -0.132 4.210 4.340 0.003 0.000 0.214 37 L C 2.335 179.184 176.870 -0.035 0.000 1.120 37 L CA 0.746 55.564 54.840 -0.038 0.000 0.799 37 L CB -0.243 41.791 42.059 -0.040 0.000 0.925 37 L HN 0.286 nan 8.230 nan 0.000 0.446 38 E N -0.054 120.125 120.200 -0.034 0.000 2.106 38 E HA -0.210 4.142 4.350 0.003 0.000 0.192 38 E C 1.309 177.892 176.600 -0.029 0.000 0.984 38 E CA 1.186 57.566 56.400 -0.034 0.000 0.806 38 E CB 0.083 29.761 29.700 -0.037 0.000 0.750 38 E HN 0.429 nan 8.360 nan 0.000 0.458 39 D N -0.198 120.185 120.400 -0.028 0.000 2.271 39 D HA 0.027 4.669 4.640 0.003 0.000 0.206 39 D C 0.360 176.646 176.300 -0.023 0.000 0.967 39 D CA 0.590 54.575 54.000 -0.024 0.000 0.867 39 D CB 0.332 41.117 40.800 -0.025 0.000 0.960 39 D HN 0.163 nan 8.370 nan 0.000 0.509 40 R N -0.810 119.675 120.500 -0.025 0.000 2.690 40 R HA 0.427 4.769 4.340 0.003 0.000 0.269 40 R C -3.115 173.169 176.300 -0.027 0.000 1.037 40 R CA -1.370 54.716 56.100 -0.024 0.000 0.877 40 R CB 0.937 31.223 30.300 -0.024 0.000 1.255 40 R HN -0.266 nan 8.270 nan 0.000 0.467 41 P HA 0.024 nan 4.420 nan 0.000 0.273 41 P C 0.440 177.724 177.300 -0.027 0.000 1.250 41 P CA -0.628 62.457 63.100 -0.025 0.000 0.793 41 P CB 0.725 32.413 31.700 -0.020 0.000 1.011 42 L N 1.247 122.454 121.223 -0.027 0.000 2.201 42 L HA -0.108 4.234 4.340 0.003 0.000 0.212 42 L C 2.409 179.265 176.870 -0.022 0.000 1.105 42 L CA 2.094 56.917 54.840 -0.028 0.000 0.775 42 L CB -1.535 40.509 42.059 -0.024 0.000 0.913 42 L HN 0.459 nan 8.230 nan 0.000 0.440 43 A N -0.901 121.909 122.820 -0.017 0.000 1.933 43 A HA -0.226 4.096 4.320 0.003 0.000 0.218 43 A C 1.771 179.345 177.584 -0.016 0.000 1.175 43 A CA 2.020 54.050 52.037 -0.012 0.000 0.628 43 A CB -0.694 18.301 19.000 -0.008 0.000 0.814 43 A HN 0.507 nan 8.150 nan 0.000 0.444 44 D N -0.932 119.456 120.400 -0.020 0.000 2.340 44 D HA 0.228 4.869 4.640 0.003 0.000 0.220 44 D C -0.000 176.281 176.300 -0.032 0.000 1.039 44 D CA 0.195 54.182 54.000 -0.023 0.000 0.866 44 D CB 0.114 40.902 40.800 -0.020 0.000 0.913 44 D HN 0.434 nan 8.370 nan 0.000 0.523 45 I N 0.884 121.431 120.570 -0.039 0.000 2.359 45 I HA 0.194 4.365 4.170 0.003 0.000 0.294 45 I C 0.399 176.475 176.117 -0.068 0.000 0.987 45 I CA -0.655 60.612 61.300 -0.055 0.000 1.225 45 I CB 1.512 39.476 38.000 -0.060 0.000 1.366 45 I HN -0.122 nan 8.210 nan 0.000 0.466 46 S N 4.433 120.081 115.700 -0.086 0.000 2.681 46 S HA 0.399 4.871 4.470 0.003 0.000 0.299 46 S C 0.811 175.293 174.600 -0.197 0.000 1.113 46 S CA -0.861 57.276 58.200 -0.106 0.000 1.013 46 S CB 1.947 65.100 63.200 -0.079 0.000 1.076 46 S HN 0.338 nan 8.310 nan 0.000 0.534 47 V N 1.129 120.886 119.914 -0.261 0.000 2.490 47 V HA -0.146 3.976 4.120 0.003 0.000 0.250 47 V C 2.216 178.024 176.094 -0.476 0.000 1.061 47 V CA 1.987 63.952 62.300 -0.557 0.000 1.064 47 V CB -0.891 30.568 31.823 -0.608 0.000 0.670 47 V HN 0.893 nan 8.190 nan 0.000 0.461 48 D N 0.155 120.407 120.400 -0.246 0.000 2.117 48 D HA -0.171 4.470 4.640 0.003 0.000 0.197 48 D C 1.859 178.072 176.300 -0.145 0.000 0.987 48 D CA 1.470 55.374 54.000 -0.159 0.000 0.829 48 D CB -0.094 40.656 40.800 -0.083 0.000 0.961 48 D HN 0.454 nan 8.370 nan 0.000 0.460 49 D N 0.427 120.742 120.400 -0.142 0.000 2.117 49 D HA -0.101 4.541 4.640 0.003 0.000 0.197 49 D C 2.405 178.632 176.300 -0.123 0.000 0.987 49 D CA 0.421 54.355 54.000 -0.110 0.000 0.829 49 D CB -0.248 40.496 40.800 -0.094 0.000 0.961 49 D HN 0.284 nan 8.370 nan 0.000 0.460 50 L N 0.678 121.783 121.223 -0.196 0.000 2.027 50 L HA -0.085 4.256 4.340 0.003 0.000 0.206 50 L C 2.619 179.431 176.870 -0.096 0.000 1.074 50 L CA 1.014 55.755 54.840 -0.165 0.000 0.745 50 L CB -0.445 41.455 42.059 -0.265 0.000 0.898 50 L HN -0.040 nan 8.230 nan 0.000 0.433 51 A N 0.694 123.416 122.820 -0.164 0.000 1.877 51 A HA -0.244 4.078 4.320 0.003 0.000 0.216 51 A C 2.666 180.246 177.584 -0.006 0.000 1.186 51 A CA 2.515 54.536 52.037 -0.027 0.000 0.620 51 A CB -0.793 18.174 19.000 -0.054 0.000 0.822 51 A HN 0.332 nan 8.150 nan 0.000 0.443 52 K N -0.897 119.480 120.400 -0.038 0.000 2.032 52 K HA -0.039 4.283 4.320 0.003 0.000 0.209 52 K C 2.370 178.962 176.600 -0.013 0.000 1.048 52 K CA 2.019 58.293 56.287 -0.021 0.000 0.927 52 K CB -1.905 30.576 32.500 -0.032 0.000 0.712 52 K HN 0.732 nan 8.250 nan 0.000 0.441 53 G N 0.034 108.821 108.800 -0.022 0.000 2.422 53 G HA2 0.111 4.073 3.960 0.003 0.000 0.218 53 G HA3 0.111 4.073 3.960 0.003 0.000 0.218 53 G C 1.812 176.710 174.900 -0.003 0.000 1.140 53 G CA 1.147 46.238 45.100 -0.016 0.000 0.775 53 G HN 0.860 nan 8.290 nan 0.000 0.545 54 A N -0.349 122.478 122.820 0.011 0.000 2.218 54 A HA 0.475 4.796 4.320 0.003 0.000 0.209 54 A C 1.949 179.547 177.584 0.023 0.000 1.168 54 A CA 1.227 53.277 52.037 0.021 0.000 0.804 54 A CB -0.382 18.649 19.000 0.052 0.000 0.834 54 A HN 1.554 nan 8.150 nan 0.000 0.482 55 G N -0.213 108.600 108.800 0.022 0.000 2.160 55 G HA2 -0.229 3.732 3.960 0.003 0.000 0.244 55 G HA3 -0.229 3.732 3.960 0.003 0.000 0.244 55 G C 0.137 175.061 174.900 0.040 0.000 1.022 55 G CA 0.588 45.702 45.100 0.023 0.000 0.741 55 G HN 1.394 nan 8.290 nan 0.000 0.508 56 I N -2.825 117.781 120.570 0.059 0.000 3.206 56 I HA 0.906 5.078 4.170 0.003 0.000 0.313 56 I C 0.470 176.640 176.117 0.088 0.000 1.103 56 I CA -0.748 60.606 61.300 0.090 0.000 0.985 56 I CB 1.940 40.027 38.000 0.145 0.000 1.240 56 I HN 0.317 nan 8.210 nan 0.000 0.464 57 S N 1.460 117.223 115.700 0.104 0.000 2.652 57 S HA 0.453 4.925 4.470 0.003 0.000 0.270 57 S C 0.863 175.543 174.600 0.134 0.000 1.243 57 S CA -0.635 57.622 58.200 0.096 0.000 0.999 57 S CB 1.725 64.979 63.200 0.090 0.000 0.973 57 S HN 0.796 nan 8.310 nan 0.000 0.544 58 R N 1.189 121.755 120.500 0.109 0.000 2.097 58 R HA -0.055 4.287 4.340 0.003 0.000 0.236 58 R C -0.623 175.849 176.300 0.286 0.000 1.135 58 R CA 2.010 58.189 56.100 0.131 0.000 0.934 58 R CB -1.662 28.720 30.300 0.138 0.000 0.846 58 R HN 0.652 nan 8.270 nan 0.000 0.431 59 P HA -0.093 nan 4.420 nan 0.000 0.218 59 P C 0.965 178.450 177.300 0.308 0.000 1.149 59 P CA 1.484 64.787 63.100 0.339 0.000 0.817 59 P CB -0.095 31.723 31.700 0.196 0.000 0.785 60 T N -0.350 114.351 114.554 0.244 0.000 2.821 60 T HA -0.133 4.219 4.350 0.003 0.000 0.267 60 T C 1.433 176.363 174.700 0.383 0.000 1.046 60 T CA 0.937 63.186 62.100 0.248 0.000 1.139 60 T CB -0.974 68.019 68.868 0.207 0.000 0.871 60 T HN 0.041 nan 8.240 nan 0.000 0.454 61 F N 0.955 121.026 119.950 0.201 0.000 2.095 61 F HA -0.188 4.341 4.527 0.002 0.000 0.298 61 F C 1.828 177.726 175.800 0.163 0.000 1.104 61 F CA 1.311 59.407 58.000 0.160 0.000 1.232 61 F CB -0.486 38.459 39.000 -0.092 0.000 0.987 61 F HN 0.224 nan 8.300 nan 0.000 0.475 62 Y N -1.487 119.008 120.300 0.326 0.000 2.497 62 Y HA -0.186 4.366 4.550 0.002 0.000 0.292 62 Y C 2.121 178.041 175.900 0.033 0.000 1.137 62 Y CA 0.850 59.049 58.100 0.164 0.000 1.285 62 Y CB -0.533 38.064 38.460 0.229 0.000 0.991 62 Y HN 0.227 nan 8.280 nan 0.000 0.556 63 F N -0.685 119.266 119.950 0.002 0.000 2.171 63 F HA -0.256 4.273 4.527 0.003 0.000 0.300 63 F C 1.423 176.975 175.800 -0.415 0.000 1.090 63 F CA 1.536 59.396 58.000 -0.234 0.000 1.293 63 F CB -0.504 38.267 39.000 -0.382 0.000 1.013 63 F HN 0.032 nan 8.300 nan 0.000 0.486 64 Y N -2.055 118.100 120.300 -0.241 0.000 2.347 64 Y HA 0.164 4.715 4.550 0.002 0.000 0.294 64 Y C 0.063 175.401 175.900 -0.936 0.000 1.117 64 Y CA 0.340 58.094 58.100 -0.576 0.000 1.184 64 Y CB 0.064 38.287 38.460 -0.394 0.000 1.047 64 Y HN -0.205 nan 8.280 nan 0.000 0.546 65 F N -0.348 119.391 119.950 -0.351 0.000 2.581 65 F HA 0.332 4.860 4.527 0.002 0.000 0.311 65 F C -1.924 173.770 175.800 -0.177 0.000 1.113 65 F CA -2.439 55.359 58.000 -0.336 0.000 0.935 65 F CB 1.845 40.542 39.000 -0.505 0.000 1.232 65 F HN -0.324 nan 8.300 nan 0.000 0.445 66 P HA -0.014 nan 4.420 nan 0.000 0.222 66 P C -0.102 177.451 177.300 0.422 0.000 1.153 66 P CA 0.873 64.136 63.100 0.271 0.000 0.798 66 P CB 0.549 32.339 31.700 0.151 0.000 0.796 67 S N -1.685 114.240 115.700 0.374 0.000 2.615 67 S HA 0.320 4.792 4.470 0.003 0.000 0.269 67 S C 0.835 175.638 174.600 0.339 0.000 1.161 67 S CA -0.750 57.684 58.200 0.390 0.000 0.817 67 S CB 1.463 64.811 63.200 0.247 0.000 1.131 67 S HN 0.028 nan 8.310 nan 0.000 0.467 68 K N 0.221 120.772 120.400 0.250 0.000 2.211 68 K HA -0.000 4.321 4.320 0.003 0.000 0.203 68 K C 1.045 177.675 176.600 0.051 0.000 1.050 68 K CA 1.611 57.976 56.287 0.130 0.000 0.945 68 K CB -0.349 32.164 32.500 0.021 0.000 0.732 68 K HN 0.552 nan 8.250 nan 0.000 0.451 69 E N 1.372 121.615 120.200 0.072 0.000 2.106 69 E HA -0.078 4.274 4.350 0.003 0.000 0.192 69 E C 2.028 178.658 176.600 0.050 0.000 0.984 69 E CA 1.383 57.812 56.400 0.049 0.000 0.806 69 E CB -0.188 29.549 29.700 0.061 0.000 0.750 69 E HN 0.504 nan 8.360 nan 0.000 0.458 70 A N 0.361 123.234 122.820 0.089 0.000 1.969 70 A HA -0.115 4.206 4.320 0.003 0.000 0.218 70 A C 2.363 179.969 177.584 0.037 0.000 1.169 70 A CA 1.010 53.122 52.037 0.125 0.000 0.635 70 A CB -0.452 18.688 19.000 0.233 0.000 0.810 70 A HN 0.147 nan 8.150 nan 0.000 0.445 71 V N -0.245 119.550 119.914 -0.197 0.000 2.307 71 V HA -0.218 3.904 4.120 0.003 0.000 0.245 71 V C 2.469 178.429 176.094 -0.223 0.000 1.045 71 V CA 1.880 63.857 62.300 -0.539 0.000 1.024 71 V CB -0.772 30.717 31.823 -0.556 0.000 0.651 71 V HN 0.613 nan 8.190 nan 0.000 0.449 72 L N -0.071 121.086 121.223 -0.109 0.000 2.046 72 L HA -0.129 4.212 4.340 0.003 0.000 0.208 72 L C 2.197 179.055 176.870 -0.019 0.000 1.077 72 L CA 1.878 56.683 54.840 -0.058 0.000 0.747 72 L CB -0.742 41.297 42.059 -0.034 0.000 0.896 72 L HN 0.288 nan 8.230 nan 0.000 0.432 73 L N -0.794 120.437 121.223 0.013 0.000 2.042 73 L HA -0.199 4.142 4.340 0.003 0.000 0.210 73 L C 2.314 179.219 176.870 0.059 0.000 1.076 73 L CA 2.508 57.379 54.840 0.052 0.000 0.749 73 L CB -1.149 40.956 42.059 0.077 0.000 0.893 73 L HN 0.355 nan 8.230 nan 0.000 0.432 74 T N -0.263 114.332 114.554 0.068 0.000 2.788 74 T HA -0.142 4.209 4.350 0.003 0.000 0.268 74 T C 1.970 176.686 174.700 0.027 0.000 1.044 74 T CA 1.666 63.821 62.100 0.091 0.000 1.139 74 T CB -0.286 68.711 68.868 0.215 0.000 0.867 74 T HN 0.294 nan 8.240 nan 0.000 0.454 75 L N 0.278 121.490 121.223 -0.019 0.000 2.046 75 L HA -0.067 4.274 4.340 0.003 0.000 0.208 75 L C 2.421 179.257 176.870 -0.057 0.000 1.077 75 L CA 0.812 55.619 54.840 -0.055 0.000 0.747 75 L CB -0.479 41.537 42.059 -0.071 0.000 0.896 75 L HN 0.227 nan 8.230 nan 0.000 0.432 76 L N 0.201 121.417 121.223 -0.012 0.000 2.056 76 L HA -0.230 4.111 4.340 0.003 0.000 0.207 76 L C 1.979 178.864 176.870 0.026 0.000 1.078 76 L CA 1.965 56.822 54.840 0.028 0.000 0.749 76 L CB -0.590 41.512 42.059 0.073 0.000 0.901 76 L HN 0.225 nan 8.230 nan 0.000 0.433 77 D N -1.130 119.284 120.400 0.023 0.000 2.149 77 D HA -0.231 4.411 4.640 0.003 0.000 0.198 77 D C 2.346 178.614 176.300 -0.054 0.000 0.990 77 D CA 1.199 55.201 54.000 0.003 0.000 0.839 77 D CB 0.036 40.865 40.800 0.049 0.000 0.948 77 D HN 0.219 nan 8.370 nan 0.000 0.460 78 R N -0.478 119.985 120.500 -0.061 0.000 2.066 78 R HA -0.082 4.259 4.340 0.003 0.000 0.232 78 R C 2.282 178.477 176.300 -0.175 0.000 1.131 78 R CA 1.053 57.092 56.100 -0.102 0.000 0.955 78 R CB -0.221 30.013 30.300 -0.111 0.000 0.851 78 R HN 0.150 nan 8.270 nan 0.000 0.432 79 V N 0.788 120.568 119.914 -0.222 0.000 2.358 79 V HA -0.217 3.904 4.120 0.003 0.000 0.246 79 V C 2.409 178.339 176.094 -0.273 0.000 1.047 79 V CA 1.829 63.929 62.300 -0.334 0.000 1.035 79 V CB -0.350 31.271 31.823 -0.337 0.000 0.658 79 V HN 0.334 nan 8.190 nan 0.000 0.452 80 V N -1.293 118.558 119.914 -0.106 0.000 2.427 80 V HA -0.178 3.943 4.120 0.003 0.000 0.248 80 V C 2.028 178.005 176.094 -0.195 0.000 1.051 80 V CA 2.271 64.560 62.300 -0.019 0.000 1.048 80 V CB -0.982 30.771 31.823 -0.118 0.000 0.666 80 V HN 0.538 nan 8.190 nan 0.000 0.456 81 N N 0.316 118.876 118.700 -0.232 0.000 2.270 81 N HA -0.176 4.565 4.740 0.003 0.000 0.181 81 N C 1.991 177.486 175.510 -0.025 0.000 1.016 81 N CA 1.753 54.755 53.050 -0.079 0.000 0.870 81 N CB -0.129 38.349 38.487 -0.015 0.000 0.979 81 N HN 0.742 nan 8.380 nan 0.000 0.431 82 Q N 0.845 120.587 119.800 -0.096 0.000 2.084 82 Q HA -0.071 4.271 4.340 0.003 0.000 0.202 82 Q C 1.933 177.858 176.000 -0.125 0.000 0.978 82 Q CA 1.542 57.280 55.803 -0.108 0.000 0.844 82 Q CB -0.003 28.641 28.738 -0.156 0.000 0.898 82 Q HN 0.311 nan 8.270 nan 0.000 0.426 83 A N 0.522 123.240 122.820 -0.170 0.000 1.898 83 A HA -0.218 4.103 4.320 0.003 0.000 0.216 83 A C 1.710 179.202 177.584 -0.153 0.000 1.181 83 A CA 1.816 53.696 52.037 -0.263 0.000 0.620 83 A CB -0.760 18.069 19.000 -0.286 0.000 0.819 83 A HN 0.571 nan 8.150 nan 0.000 0.442 84 D N -0.783 119.720 120.400 0.171 0.000 2.117 84 D HA -0.130 4.511 4.640 0.003 0.000 0.197 84 D C 2.009 178.405 176.300 0.159 0.000 0.987 84 D CA 1.563 55.797 54.000 0.390 0.000 0.829 84 D CB -0.181 41.020 40.800 0.670 0.000 0.961 84 D HN 0.445 nan 8.370 nan 0.000 0.460 85 M N -0.184 119.466 119.600 0.083 0.000 2.159 85 M HA -0.085 4.397 4.480 0.003 0.000 0.263 85 M C 2.277 178.561 176.300 -0.027 0.000 1.063 85 M CA 1.366 56.684 55.300 0.030 0.000 1.110 85 M CB -0.139 32.472 32.600 0.018 0.000 1.374 85 M HN 0.099 nan 8.290 nan 0.000 0.411 86 A N 0.262 123.036 122.820 -0.076 0.000 1.902 86 A HA -0.155 4.167 4.320 0.003 0.000 0.217 86 A C 2.066 179.572 177.584 -0.131 0.000 1.181 86 A CA 1.310 53.280 52.037 -0.113 0.000 0.623 86 A CB -0.770 18.134 19.000 -0.160 0.000 0.818 86 A HN 0.424 nan 8.150 nan 0.000 0.443 87 L N -0.061 121.058 121.223 -0.173 0.000 2.083 87 L HA -0.192 4.150 4.340 0.003 0.000 0.209 87 L C 2.466 179.253 176.870 -0.139 0.000 1.083 87 L CA 2.181 56.918 54.840 -0.170 0.000 0.752 87 L CB -0.707 41.243 42.059 -0.182 0.000 0.899 87 L HN 0.501 nan 8.230 nan 0.000 0.433 88 Q N -1.403 118.347 119.800 -0.084 0.000 2.084 88 Q HA -0.198 4.143 4.340 0.003 0.000 0.202 88 Q C 1.984 177.949 176.000 -0.058 0.000 0.978 88 Q CA 2.170 57.930 55.803 -0.073 0.000 0.844 88 Q CB -0.286 28.444 28.738 -0.014 0.000 0.898 88 Q HN 0.535 nan 8.270 nan 0.000 0.426 89 T N 1.265 115.790 114.554 -0.048 0.000 2.746 89 T HA -0.131 4.221 4.350 0.003 0.000 0.267 89 T C 1.712 176.391 174.700 -0.035 0.000 1.039 89 T CA 0.846 62.924 62.100 -0.035 0.000 1.142 89 T CB -0.190 68.657 68.868 -0.035 0.000 0.866 89 T HN 0.098 nan 8.240 nan 0.000 0.444 90 L N 1.221 122.415 121.223 -0.048 0.000 2.093 90 L HA 0.147 4.488 4.340 0.003 0.000 0.208 90 L C 2.557 179.420 176.870 -0.013 0.000 1.085 90 L CA 1.606 56.427 54.840 -0.033 0.000 0.755 90 L CB -0.877 41.159 42.059 -0.039 0.000 0.904 90 L HN 0.222 nan 8.230 nan 0.000 0.435 91 A N -1.315 121.486 122.820 -0.032 0.000 2.014 91 A HA -0.164 4.157 4.320 0.003 0.000 0.218 91 A C 2.175 179.778 177.584 0.031 0.000 1.163 91 A CA 1.452 53.499 52.037 0.017 0.000 0.652 91 A CB -0.461 18.462 19.000 -0.128 0.000 0.808 91 A HN 0.553 nan 8.150 nan 0.000 0.449 92 E N 0.253 120.454 120.200 0.003 0.000 2.208 92 E HA -0.048 4.304 4.350 0.003 0.000 0.193 92 E C -0.011 176.597 176.600 0.013 0.000 0.988 92 E CA 0.054 56.461 56.400 0.011 0.000 0.828 92 E CB 0.011 29.712 29.700 0.001 0.000 0.763 92 E HN 0.538 nan 8.360 nan 0.000 0.478 93 N N 0.787 119.491 118.700 0.007 0.000 2.513 93 N HA 0.031 4.773 4.740 0.003 0.000 0.274 93 N C -1.632 173.882 175.510 0.008 0.000 1.189 93 N CA -0.881 52.172 53.050 0.004 0.000 0.975 93 N CB 0.542 39.028 38.487 -0.003 0.000 1.157 93 N HN -0.057 nan 8.380 nan 0.000 0.465 94 P HA -0.064 nan 4.420 nan 0.000 0.216 94 P C -0.144 177.151 177.300 -0.007 0.000 1.153 94 P CA 0.715 63.816 63.100 0.002 0.000 0.844 94 P CB -0.073 31.628 31.700 0.001 0.000 0.787 95 A N 1.839 124.653 122.820 -0.009 0.000 2.517 95 A HA 0.010 4.332 4.320 0.003 0.000 0.286 95 A C -0.378 177.189 177.584 -0.028 0.000 0.908 95 A CA 1.154 53.182 52.037 -0.016 0.000 1.089 95 A CB -1.322 17.669 19.000 -0.015 0.000 0.754 95 A HN 0.496 nan 8.150 nan 0.000 0.410 96 D N 1.104 121.484 120.400 -0.033 0.000 2.266 96 D HA 0.293 4.935 4.640 0.003 0.000 0.218 96 D C 0.285 176.560 176.300 -0.041 0.000 1.311 96 D CA 0.064 54.034 54.000 -0.051 0.000 0.918 96 D CB -0.783 39.975 40.800 -0.070 0.000 1.530 96 D HN 0.532 nan 8.370 nan 0.000 0.514 97 T N 0.052 114.585 114.554 -0.035 0.000 5.829 97 T HA 0.129 4.481 4.350 0.003 0.000 0.299 97 T C 0.540 175.222 174.700 -0.031 0.000 0.817 97 T CA 0.631 62.716 62.100 -0.026 0.000 1.545 97 T CB -0.568 68.289 68.868 -0.019 0.000 1.214 97 T HN 0.453 nan 8.240 nan 0.000 0.273 98 D N 0.128 120.512 120.400 -0.027 0.000 2.358 98 D HA 0.162 4.804 4.640 0.003 0.000 0.244 98 D C 1.614 177.893 176.300 -0.035 0.000 1.163 98 D CA -0.750 53.229 54.000 -0.035 0.000 0.945 98 D CB 0.522 41.303 40.800 -0.033 0.000 1.152 98 D HN 0.713 nan 8.370 nan 0.000 0.451 99 R N 0.555 121.022 120.500 -0.056 0.000 2.105 99 R HA -0.246 4.095 4.340 0.003 0.000 0.239 99 R C 1.671 178.053 176.300 0.138 0.000 1.135 99 R CA 1.587 57.680 56.100 -0.012 0.000 0.967 99 R CB -0.620 29.564 30.300 -0.194 0.000 0.861 99 R HN 0.727 nan 8.270 nan 0.000 0.442 100 E N 0.995 121.255 120.200 0.099 0.000 2.072 100 E HA -0.198 4.153 4.350 0.003 0.000 0.191 100 E C 1.882 178.568 176.600 0.144 0.000 0.985 100 E CA 1.052 57.557 56.400 0.175 0.000 0.801 100 E CB -0.143 29.610 29.700 0.089 0.000 0.750 100 E HN 0.488 nan 8.360 nan 0.000 0.452 101 N N 0.265 119.000 118.700 0.059 0.000 2.244 101 N HA -0.177 4.565 4.740 0.003 0.000 0.183 101 N C 2.116 177.629 175.510 0.005 0.000 1.016 101 N CA 1.052 54.118 53.050 0.028 0.000 0.866 101 N CB -0.094 38.395 38.487 0.003 0.000 0.980 101 N HN 0.287 nan 8.380 nan 0.000 0.430 102 M N -0.382 119.191 119.600 -0.045 0.000 2.065 102 M HA -0.190 4.292 4.480 0.003 0.000 0.259 102 M C 1.550 177.753 176.300 -0.162 0.000 1.069 102 M CA 1.795 56.998 55.300 -0.162 0.000 1.110 102 M CB -0.302 32.109 32.600 -0.315 0.000 1.328 102 M HN 0.203 nan 8.290 nan 0.000 0.405 103 W N 0.039 121.371 121.300 0.052 0.000 2.381 103 W HA -0.085 4.574 4.660 -0.000 0.000 0.301 103 W C 2.656 179.117 176.519 -0.097 0.000 1.205 103 W CA 1.241 58.589 57.345 0.006 0.000 1.285 103 W CB -0.395 29.109 29.460 0.074 0.000 1.133 103 W HN 0.266 nan 8.180 nan 0.000 0.521 104 R N 0.146 120.729 120.500 0.139 0.000 2.091 104 R HA -0.156 4.186 4.340 0.003 0.000 0.238 104 R C 1.878 178.182 176.300 0.007 0.000 1.136 104 R CA 2.164 58.280 56.100 0.027 0.000 0.959 104 R CB -0.683 29.629 30.300 0.021 0.000 0.856 104 R HN 0.033 nan 8.270 nan 0.000 0.437 105 T N -0.475 114.086 114.554 0.013 0.000 2.788 105 T HA -0.077 4.275 4.350 0.003 0.000 0.268 105 T C 1.642 176.350 174.700 0.014 0.000 1.044 105 T CA 1.293 63.396 62.100 0.005 0.000 1.139 105 T CB -0.394 68.468 68.868 -0.010 0.000 0.867 105 T HN 0.586 nan 8.240 nan 0.000 0.454 106 G N 1.298 110.117 108.800 0.033 0.000 2.404 106 G HA2 -0.090 3.872 3.960 0.003 0.000 0.215 106 G HA3 -0.090 3.872 3.960 0.003 0.000 0.215 106 G C 1.511 176.482 174.900 0.119 0.000 1.174 106 G CA 0.354 45.502 45.100 0.081 0.000 0.780 106 G HN 0.486 nan 8.290 nan 0.000 0.537 107 I N 1.004 121.598 120.570 0.041 0.000 2.361 107 I HA -0.180 3.991 4.170 0.003 0.000 0.251 107 I C 2.511 178.726 176.117 0.162 0.000 1.133 107 I CA 1.149 62.466 61.300 0.030 0.000 1.413 107 I CB -0.222 37.621 38.000 -0.261 0.000 1.073 107 I HN 0.155 nan 8.210 nan 0.000 0.424 108 N N 0.676 119.433 118.700 0.095 0.000 2.289 108 N HA -0.149 4.592 4.740 0.003 0.000 0.184 108 N C 1.728 177.339 175.510 0.169 0.000 1.016 108 N CA 0.951 54.097 53.050 0.160 0.000 0.872 108 N CB -0.030 38.509 38.487 0.086 0.000 0.973 108 N HN 0.086 nan 8.380 nan 0.000 0.433 109 V N -0.098 119.831 119.914 0.024 0.000 2.332 109 V HA -0.241 3.880 4.120 0.003 0.000 0.248 109 V C 1.633 177.614 176.094 -0.189 0.000 1.055 109 V CA 1.707 63.903 62.300 -0.174 0.000 1.038 109 V CB -0.707 30.859 31.823 -0.429 0.000 0.651 109 V HN 0.282 nan 8.190 nan 0.000 0.450 110 F N -1.346 118.687 119.950 0.138 0.000 2.187 110 F HA -0.042 4.486 4.527 0.002 0.000 0.295 110 F C 2.118 178.214 175.800 0.493 0.000 1.091 110 F CA 1.579 59.770 58.000 0.317 0.000 1.308 110 F CB -0.686 38.428 39.000 0.189 0.000 1.030 110 F HN 0.119 nan 8.300 nan 0.000 0.487 111 F N 1.510 121.714 119.950 0.424 0.000 2.091 111 F HA -0.229 4.300 4.527 0.003 0.000 0.299 111 F C 2.365 178.376 175.800 0.351 0.000 1.103 111 F CA 1.807 60.070 58.000 0.437 0.000 1.228 111 F CB -0.302 38.850 39.000 0.253 0.000 0.984 111 F HN -0.124 nan 8.300 nan 0.000 0.477 112 E N -0.507 119.809 120.200 0.193 0.000 2.112 112 E HA -0.089 4.262 4.350 0.003 0.000 0.190 112 E C 2.288 178.843 176.600 -0.075 0.000 0.979 112 E CA 1.551 57.936 56.400 -0.025 0.000 0.814 112 E CB -0.645 29.080 29.700 0.042 0.000 0.762 112 E HN 0.389 nan 8.360 nan 0.000 0.460 113 T N 0.743 115.286 114.554 -0.018 0.000 2.732 113 T HA -0.059 4.293 4.350 0.003 0.000 0.261 113 T C 1.721 176.359 174.700 -0.104 0.000 1.040 113 T CA 0.975 63.007 62.100 -0.112 0.000 1.145 113 T CB -0.371 68.339 68.868 -0.263 0.000 0.866 113 T HN 0.073 nan 8.240 nan 0.000 0.427 114 F N 1.239 121.279 119.950 0.150 0.000 2.259 114 F HA 0.166 4.694 4.527 0.002 0.000 0.298 114 F C 2.630 178.269 175.800 -0.270 0.000 1.088 114 F CA 0.628 58.724 58.000 0.160 0.000 1.358 114 F CB -0.583 38.749 39.000 0.553 0.000 1.040 114 F HN 0.229 nan 8.300 nan 0.000 0.505 115 G N -1.367 107.179 108.800 -0.422 0.000 2.509 115 G HA2 -0.155 3.807 3.960 0.003 0.000 0.218 115 G HA3 -0.155 3.807 3.960 0.003 0.000 0.218 115 G C 1.604 176.122 174.900 -0.637 0.000 1.124 115 G CA 0.861 45.287 45.100 -1.123 0.000 0.776 115 G HN 0.301 nan 8.290 nan 0.000 0.547 116 S N -0.151 115.289 115.700 -0.433 0.000 2.593 116 S HA 0.111 4.583 4.470 0.003 0.000 0.217 116 S C 0.500 174.673 174.600 -0.712 0.000 0.966 116 S CA -0.106 57.797 58.200 -0.496 0.000 0.914 116 S CB 0.016 62.941 63.200 -0.458 0.000 0.776 116 S HN 0.520 nan 8.310 nan 0.000 0.523 117 H N 0.363 119.298 119.070 -0.225 0.000 2.616 117 H HA 0.295 4.852 4.556 0.002 0.000 0.229 117 H C 0.373 175.609 175.328 -0.154 0.000 1.418 117 H CA -0.287 55.662 56.048 -0.164 0.000 1.248 117 H CB 0.299 29.975 29.762 -0.143 0.000 1.822 117 H HN 0.201 nan 8.280 nan 0.000 0.522 118 K N 0.718 121.026 120.400 -0.152 0.000 2.097 118 K HA -0.060 4.262 4.320 0.003 0.000 0.206 118 K C 2.110 178.667 176.600 -0.072 0.000 1.049 118 K CA 1.262 57.459 56.287 -0.149 0.000 0.933 118 K CB 0.348 32.737 32.500 -0.185 0.000 0.717 118 K HN 0.241 nan 8.250 nan 0.000 0.442 119 A N 0.904 123.690 122.820 -0.057 0.000 1.898 119 A HA -0.102 4.220 4.320 0.003 0.000 0.216 119 A C 2.351 179.908 177.584 -0.045 0.000 1.181 119 A CA 1.240 53.250 52.037 -0.045 0.000 0.620 119 A CB -0.575 18.402 19.000 -0.038 0.000 0.819 119 A HN 0.062 nan 8.150 nan 0.000 0.442 120 V N -0.186 119.713 119.914 -0.026 0.000 2.407 120 V HA -0.218 3.904 4.120 0.003 0.000 0.248 120 V C 2.742 178.801 176.094 -0.058 0.000 1.055 120 V CA 2.449 64.730 62.300 -0.032 0.000 1.049 120 V CB -1.167 30.645 31.823 -0.019 0.000 0.662 120 V HN 0.608 nan 8.190 nan 0.000 0.455 121 T N -0.523 113.992 114.554 -0.065 0.000 2.708 121 T HA -0.227 4.124 4.350 0.003 0.000 0.266 121 T C 2.068 176.583 174.700 -0.308 0.000 1.037 121 T CA 1.781 63.757 62.100 -0.206 0.000 1.146 121 T CB -0.242 68.503 68.868 -0.205 0.000 0.865 121 T HN 0.375 nan 8.240 nan 0.000 0.435 122 R N 0.752 121.140 120.500 -0.186 0.000 2.081 122 R HA -0.019 4.322 4.340 0.003 0.000 0.235 122 R C 2.586 178.814 176.300 -0.120 0.000 1.131 122 R CA 1.393 57.409 56.100 -0.140 0.000 0.960 122 R CB -0.414 29.845 30.300 -0.068 0.000 0.856 122 R HN 0.371 nan 8.270 nan 0.000 0.436 123 A N 0.051 122.813 122.820 -0.096 0.000 1.930 123 A HA -0.038 4.283 4.320 0.003 0.000 0.217 123 A C 2.284 179.817 177.584 -0.085 0.000 1.175 123 A CA 1.562 53.555 52.037 -0.074 0.000 0.627 123 A CB -0.955 18.011 19.000 -0.057 0.000 0.815 123 A HN 0.574 nan 8.150 nan 0.000 0.443 124 G N -0.921 107.809 108.800 -0.117 0.000 2.408 124 G HA2 -0.228 3.733 3.960 0.003 0.000 0.217 124 G HA3 -0.228 3.733 3.960 0.003 0.000 0.217 124 G C 1.608 176.405 174.900 -0.172 0.000 1.150 124 G CA 1.116 46.141 45.100 -0.126 0.000 0.776 124 G HN 0.591 nan 8.290 nan 0.000 0.542 125 Q N 0.140 119.801 119.800 -0.232 0.000 2.079 125 Q HA 0.114 4.456 4.340 0.003 0.000 0.200 125 Q C 2.708 178.647 176.000 -0.102 0.000 0.974 125 Q CA 1.615 57.296 55.803 -0.203 0.000 0.840 125 Q CB -0.325 28.298 28.738 -0.191 0.000 0.898 125 Q HN 0.389 nan 8.270 nan 0.000 0.430 126 A N -0.033 122.739 122.820 -0.080 0.000 2.015 126 A HA 0.023 4.344 4.320 0.003 0.000 0.219 126 A C 2.084 179.650 177.584 -0.030 0.000 1.163 126 A CA 1.371 53.382 52.037 -0.044 0.000 0.646 126 A CB -0.614 18.363 19.000 -0.037 0.000 0.806 126 A HN 0.488 nan 8.150 nan 0.000 0.448 127 A N -0.937 121.862 122.820 -0.035 0.000 2.169 127 A HA 0.083 4.405 4.320 0.003 0.000 0.212 127 A C 2.066 179.650 177.584 0.000 0.000 1.153 127 A CA 0.525 52.554 52.037 -0.013 0.000 0.756 127 A CB -0.336 18.657 19.000 -0.011 0.000 0.813 127 A HN 0.450 nan 8.150 nan 0.000 0.471 128 R N -0.368 120.125 120.500 -0.011 0.000 2.120 128 R HA -0.119 4.222 4.340 0.003 0.000 0.234 128 R C 2.261 178.578 176.300 0.028 0.000 1.123 128 R CA 1.195 57.304 56.100 0.015 0.000 0.975 128 R CB -0.258 30.042 30.300 0.000 0.000 0.866 128 R HN 0.516 nan 8.270 nan 0.000 0.446 129 A N 0.138 122.968 122.820 0.017 0.000 2.014 129 A HA -0.104 4.217 4.320 0.003 0.000 0.218 129 A C 1.988 179.586 177.584 0.023 0.000 1.163 129 A CA 1.768 53.818 52.037 0.021 0.000 0.652 129 A CB -0.230 18.779 19.000 0.014 0.000 0.808 129 A HN 0.465 nan 8.150 nan 0.000 0.449 130 T N -4.518 110.049 114.554 0.021 0.000 3.001 130 T HA 0.296 4.647 4.350 0.003 0.000 0.251 130 T C 0.569 175.287 174.700 0.030 0.000 1.040 130 T CA 0.620 62.734 62.100 0.023 0.000 0.985 130 T CB 0.036 68.915 68.868 0.018 0.000 1.011 130 T HN 0.251 nan 8.240 nan 0.000 0.509 131 S N 1.439 117.160 115.700 0.035 0.000 2.707 131 S HA 0.452 4.924 4.470 0.003 0.000 0.312 131 S C 1.170 175.802 174.600 0.054 0.000 1.116 131 S CA -0.460 57.766 58.200 0.044 0.000 1.078 131 S CB 1.386 64.613 63.200 0.044 0.000 0.997 131 S HN 0.357 nan 8.310 nan 0.000 0.477 132 V N 3.466 123.411 119.914 0.053 0.000 2.490 132 V HA -0.044 4.077 4.120 0.003 0.000 0.250 132 V C 1.778 177.914 176.094 0.070 0.000 1.061 132 V CA 1.755 64.089 62.300 0.058 0.000 1.064 132 V CB -1.028 30.824 31.823 0.048 0.000 0.670 132 V HN 0.770 nan 8.190 nan 0.000 0.461 133 E N 0.884 121.126 120.200 0.070 0.000 2.072 133 E HA -0.079 4.272 4.350 0.003 0.000 0.191 133 E C 2.206 178.869 176.600 0.105 0.000 0.985 133 E CA 1.578 58.026 56.400 0.081 0.000 0.801 133 E CB -0.395 29.350 29.700 0.075 0.000 0.750 133 E HN 0.531 nan 8.360 nan 0.000 0.452 134 V N 0.947 120.921 119.914 0.101 0.000 2.379 134 V HA -0.208 3.914 4.120 0.003 0.000 0.245 134 V C 2.220 178.417 176.094 0.171 0.000 1.044 134 V CA 1.644 64.018 62.300 0.123 0.000 1.036 134 V CB -0.718 31.152 31.823 0.078 0.000 0.664 134 V HN 0.345 nan 8.190 nan 0.000 0.453 135 A N -0.365 122.540 122.820 0.142 0.000 1.908 135 A HA -0.271 4.051 4.320 0.003 0.000 0.218 135 A C 2.191 179.891 177.584 0.192 0.000 1.181 135 A CA 2.057 54.196 52.037 0.171 0.000 0.627 135 A CB -0.479 18.592 19.000 0.118 0.000 0.818 135 A HN 0.613 nan 8.150 nan 0.000 0.445 136 E N -0.985 119.302 120.200 0.144 0.000 2.106 136 E HA -0.150 4.202 4.350 0.003 0.000 0.192 136 E C 1.957 178.646 176.600 0.148 0.000 0.984 136 E CA 1.066 57.536 56.400 0.117 0.000 0.806 136 E CB -0.204 29.546 29.700 0.084 0.000 0.750 136 E HN 0.521 nan 8.360 nan 0.000 0.458 137 L N 0.706 122.052 121.223 0.205 0.000 2.017 137 L HA -0.149 4.192 4.340 0.003 0.000 0.208 137 L C 1.992 179.084 176.870 0.370 0.000 1.073 137 L CA 1.740 56.750 54.840 0.283 0.000 0.745 137 L CB -0.612 41.611 42.059 0.274 0.000 0.894 137 L HN 0.316 nan 8.230 nan 0.000 0.432 138 W N -0.440 120.954 121.300 0.157 0.000 2.358 138 W HA -0.232 4.430 4.660 0.003 0.000 0.303 138 W C 2.629 179.210 176.519 0.103 0.000 1.208 138 W CA 1.535 58.975 57.345 0.158 0.000 1.274 138 W CB -0.238 29.309 29.460 0.146 0.000 1.138 138 W HN 0.422 nan 8.180 nan 0.000 0.515 139 S N -0.005 115.760 115.700 0.109 0.000 2.368 139 S HA -0.188 4.284 4.470 0.003 0.000 0.225 139 S C 1.725 176.233 174.600 -0.154 0.000 1.030 139 S CA 2.337 60.518 58.200 -0.030 0.000 0.999 139 S CB -0.686 62.540 63.200 0.044 0.000 0.844 139 S HN 0.234 nan 8.310 nan 0.000 0.459 140 T N 1.164 115.643 114.554 -0.126 0.000 2.684 140 T HA -0.050 4.302 4.350 0.003 0.000 0.267 140 T C 1.318 175.694 174.700 -0.540 0.000 1.036 140 T CA 1.775 63.710 62.100 -0.275 0.000 1.148 140 T CB -0.505 68.217 68.868 -0.244 0.000 0.863 140 T HN 0.479 nan 8.240 nan 0.000 0.436 141 F N 0.583 120.187 119.950 -0.577 0.000 2.206 141 F HA 0.085 4.613 4.527 0.002 0.000 0.298 141 F C 2.462 177.406 175.800 -1.427 0.000 1.090 141 F CA 0.596 57.926 58.000 -1.118 0.000 1.323 141 F CB -0.410 37.840 39.000 -1.250 0.000 1.028 141 F HN 0.040 nan 8.300 nan 0.000 0.492 142 M N -0.185 118.899 119.600 -0.860 0.000 2.159 142 M HA -0.227 4.255 4.480 0.003 0.000 0.263 142 M C 2.123 178.274 176.300 -0.249 0.000 1.063 142 M CA 1.624 56.633 55.300 -0.484 0.000 1.110 142 M CB -1.294 31.053 32.600 -0.423 0.000 1.374 142 M HN 0.263 nan 8.290 nan 0.000 0.411 143 Q N -0.163 119.485 119.800 -0.254 0.000 2.096 143 Q HA -0.218 4.123 4.340 0.003 0.000 0.204 143 Q C 2.155 178.101 176.000 -0.090 0.000 0.982 143 Q CA 1.640 57.370 55.803 -0.123 0.000 0.850 143 Q CB -0.229 28.437 28.738 -0.121 0.000 0.901 143 Q HN 0.469 nan 8.270 nan 0.000 0.422 144 K N -0.120 120.137 120.400 -0.238 0.000 2.057 144 K HA -0.169 4.153 4.320 0.003 0.000 0.207 144 K C 1.728 178.415 176.600 0.146 0.000 1.049 144 K CA 1.332 57.538 56.287 -0.134 0.000 0.931 144 K CB 0.021 32.319 32.500 -0.337 0.000 0.714 144 K HN 0.248 nan 8.250 nan 0.000 0.440 145 W N 0.882 122.255 121.300 0.122 0.000 2.418 145 W HA -0.017 4.644 4.660 0.002 0.000 0.292 145 W C 1.888 178.519 176.519 0.185 0.000 1.213 145 W CA 0.360 57.827 57.345 0.203 0.000 1.283 145 W CB -0.750 28.791 29.460 0.135 0.000 1.119 145 W HN 0.079 nan 8.180 nan 0.000 0.542 146 I N 0.491 121.218 120.570 0.263 0.000 2.252 146 I HA -0.266 3.905 4.170 0.003 0.000 0.245 146 I C 2.592 178.770 176.117 0.101 0.000 1.102 146 I CA 1.574 62.926 61.300 0.085 0.000 1.385 146 I CB -0.883 37.065 38.000 -0.088 0.000 1.064 146 I HN -0.168 nan 8.210 nan 0.000 0.414 147 A N 0.123 123.056 122.820 0.189 0.000 1.902 147 A HA -0.292 4.030 4.320 0.003 0.000 0.217 147 A C 2.295 180.029 177.584 0.250 0.000 1.181 147 A CA 1.664 53.844 52.037 0.239 0.000 0.623 147 A CB -1.002 18.119 19.000 0.201 0.000 0.818 147 A HN 0.532 nan 8.150 nan 0.000 0.443 148 Y N 1.213 121.631 120.300 0.197 0.000 2.163 148 Y HA -0.156 4.397 4.550 0.005 0.000 0.288 148 Y C 2.638 178.685 175.900 0.244 0.000 1.136 148 Y CA 2.152 60.380 58.100 0.214 0.000 1.147 148 Y CB -0.838 37.781 38.460 0.266 0.000 0.987 148 Y HN 0.304 nan 8.280 nan 0.000 0.509 149 T N 0.766 115.450 114.554 0.216 0.000 2.684 149 T HA -0.252 4.100 4.350 0.003 0.000 0.267 149 T C 2.109 176.864 174.700 0.092 0.000 1.036 149 T CA 1.785 64.014 62.100 0.216 0.000 1.148 149 T CB -0.848 68.174 68.868 0.256 0.000 0.863 149 T HN 0.489 nan 8.240 nan 0.000 0.436 150 A N 1.202 124.050 122.820 0.047 0.000 1.972 150 A HA 0.197 4.519 4.320 0.003 0.000 0.219 150 A C 2.613 180.218 177.584 0.035 0.000 1.169 150 A CA 1.753 53.808 52.037 0.029 0.000 0.635 150 A CB -0.970 18.086 19.000 0.094 0.000 0.810 150 A HN 0.515 nan 8.150 nan 0.000 0.446 151 A N -0.552 122.282 122.820 0.023 0.000 1.930 151 A HA 0.035 4.357 4.320 0.003 0.000 0.217 151 A C 2.197 179.756 177.584 -0.042 0.000 1.175 151 A CA 1.715 53.751 52.037 -0.001 0.000 0.627 151 A CB -0.782 18.228 19.000 0.016 0.000 0.815 151 A HN 0.370 nan 8.150 nan 0.000 0.443 152 V N 0.208 120.056 119.914 -0.109 0.000 2.358 152 V HA -0.237 3.885 4.120 0.003 0.000 0.246 152 V C 2.398 178.553 176.094 0.101 0.000 1.047 152 V CA 1.838 64.096 62.300 -0.071 0.000 1.035 152 V CB -0.709 30.986 31.823 -0.212 0.000 0.658 152 V HN 0.561 nan 8.190 nan 0.000 0.452 153 I N 0.213 120.880 120.570 0.161 0.000 2.163 153 I HA -0.268 3.904 4.170 0.003 0.000 0.243 153 I C 2.339 178.474 176.117 0.030 0.000 1.085 153 I CA 1.712 63.065 61.300 0.087 0.000 1.347 153 I CB -0.508 37.475 38.000 -0.028 0.000 1.044 153 I HN 0.312 nan 8.210 nan 0.000 0.408 154 D N 0.909 121.321 120.400 0.021 0.000 2.149 154 D HA -0.157 4.485 4.640 0.003 0.000 0.198 154 D C 2.232 178.546 176.300 0.024 0.000 0.990 154 D CA 1.613 55.622 54.000 0.015 0.000 0.839 154 D CB -0.102 40.707 40.800 0.016 0.000 0.948 154 D HN 0.375 nan 8.370 nan 0.000 0.460 155 A N 1.076 123.913 122.820 0.029 0.000 1.930 155 A HA -0.149 4.172 4.320 0.003 0.000 0.217 155 A C 2.028 179.643 177.584 0.053 0.000 1.175 155 A CA 1.102 53.158 52.037 0.032 0.000 0.627 155 A CB -0.222 18.789 19.000 0.019 0.000 0.815 155 A HN 0.045 nan 8.150 nan 0.000 0.443 156 E N 0.141 120.389 120.200 0.081 0.000 2.110 156 E HA -0.162 4.190 4.350 0.003 0.000 0.193 156 E C 2.176 178.834 176.600 0.096 0.000 0.988 156 E CA 1.007 57.485 56.400 0.130 0.000 0.804 156 E CB -0.299 29.527 29.700 0.210 0.000 0.745 156 E HN 0.625 nan 8.360 nan 0.000 0.458 157 R N 0.661 121.192 120.500 0.051 0.000 2.090 157 R HA -0.084 4.257 4.340 0.003 0.000 0.228 157 R C 1.890 178.211 176.300 0.034 0.000 1.110 157 R CA 1.140 57.260 56.100 0.032 0.000 0.973 157 R CB -0.045 30.258 30.300 0.005 0.000 0.869 157 R HN 0.081 nan 8.270 nan 0.000 0.440 158 D N 0.574 120.993 120.400 0.032 0.000 2.144 158 D HA -0.150 4.491 4.640 0.003 0.000 0.199 158 D C 1.721 178.039 176.300 0.031 0.000 0.984 158 D CA 1.213 55.229 54.000 0.027 0.000 0.834 158 D CB -0.038 40.777 40.800 0.024 0.000 0.955 158 D HN 0.374 nan 8.370 nan 0.000 0.465 159 R N -0.495 120.030 120.500 0.042 0.000 2.317 159 R HA 0.242 4.584 4.340 0.003 0.000 0.208 159 R C 1.234 177.562 176.300 0.047 0.000 0.914 159 R CA 0.812 56.937 56.100 0.042 0.000 1.060 159 R CB 0.102 30.429 30.300 0.045 0.000 1.015 159 R HN 0.043 nan 8.270 nan 0.000 0.498 160 G N -0.133 108.699 108.800 0.053 0.000 2.157 160 G HA2 -0.344 3.617 3.960 0.003 0.000 0.239 160 G HA3 -0.344 3.617 3.960 0.003 0.000 0.239 160 G C 0.858 175.804 174.900 0.076 0.000 0.982 160 G CA 0.155 45.286 45.100 0.053 0.000 0.650 160 G HN 0.508 nan 8.290 nan 0.000 0.527 161 A N -0.615 122.272 122.820 0.112 0.000 1.975 161 A HA 0.753 5.074 4.320 0.003 0.000 0.215 161 A C 1.492 179.244 177.584 0.281 0.000 1.170 161 A CA 2.041 54.181 52.037 0.172 0.000 0.656 161 A CB -0.001 19.121 19.000 0.204 0.000 0.821 161 A HN 2.091 nan 8.150 nan 0.000 0.449 162 A N 0.382 123.329 122.820 0.212 0.000 2.365 162 A HA 0.689 5.011 4.320 0.003 0.000 0.318 162 A C -2.925 174.686 177.584 0.045 0.000 1.091 162 A CA -1.922 50.195 52.037 0.133 0.000 0.763 162 A CB 0.963 19.923 19.000 -0.068 0.000 1.248 162 A HN 0.144 nan 8.150 nan 0.000 0.442 163 P HA 0.274 nan 4.420 nan 0.000 0.277 163 P C -0.839 176.444 177.300 -0.028 0.000 1.240 163 P CA -0.365 62.735 63.100 0.001 0.000 0.798 163 P CB 0.687 32.388 31.700 0.002 0.000 0.979 164 R N 1.243 121.731 120.500 -0.020 0.000 2.891 164 R HA 0.185 4.527 4.340 0.003 0.000 0.248 164 R C 1.187 177.466 176.300 -0.035 0.000 1.439 164 R CA 0.022 56.105 56.100 -0.028 0.000 1.288 164 R CB -0.303 29.987 30.300 -0.017 0.000 1.212 164 R HN 0.619 nan 8.270 nan 0.000 0.605 165 T N -0.859 113.664 114.554 -0.052 0.000 3.074 165 T HA 0.232 4.584 4.350 0.003 0.000 0.182 165 T C 0.977 175.641 174.700 -0.059 0.000 0.747 165 T CA -0.466 61.601 62.100 -0.055 0.000 1.884 165 T CB -0.064 68.763 68.868 -0.068 0.000 2.388 165 T HN 0.151 nan 8.240 nan 0.000 0.421 166 L N 2.812 123.989 121.223 -0.077 0.000 2.473 166 L HA 0.336 4.677 4.340 0.003 0.000 0.268 166 L C -2.204 174.625 176.870 -0.068 0.000 1.215 166 L CA -2.001 52.794 54.840 -0.075 0.000 0.823 166 L CB -0.366 41.633 42.059 -0.100 0.000 1.099 166 L HN 0.298 nan 8.230 nan 0.000 0.483 167 P HA -0.069 nan 4.420 nan 0.000 0.260 167 P C 0.080 177.353 177.300 -0.045 0.000 1.172 167 P CA 0.240 63.320 63.100 -0.034 0.000 0.760 167 P CB 0.762 32.452 31.700 -0.017 0.000 0.773 168 A N 3.473 126.272 122.820 -0.035 0.000 1.908 168 A HA -0.272 4.050 4.320 0.003 0.000 0.218 168 A C 2.032 179.587 177.584 -0.048 0.000 1.181 168 A CA 1.956 53.959 52.037 -0.056 0.000 0.627 168 A CB -1.477 17.505 19.000 -0.029 0.000 0.818 168 A HN 0.670 nan 8.150 nan 0.000 0.445 169 H N -0.406 118.621 119.070 -0.073 0.000 2.389 169 H HA -0.020 4.537 4.556 0.001 0.000 0.299 169 H C 1.982 177.261 175.328 -0.082 0.000 1.081 169 H CA 1.852 57.862 56.048 -0.063 0.000 1.345 169 H CB 0.027 29.764 29.762 -0.041 0.000 1.393 169 H HN 0.640 nan 8.280 nan 0.000 0.520 170 E N -0.376 119.810 120.200 -0.023 0.000 2.072 170 E HA -0.126 4.226 4.350 0.003 0.000 0.190 170 E C 2.047 178.550 176.600 -0.162 0.000 0.982 170 E CA 0.869 57.223 56.400 -0.076 0.000 0.803 170 E CB -0.051 29.625 29.700 -0.039 0.000 0.755 170 E HN 0.306 nan 8.360 nan 0.000 0.453 171 L N 1.251 122.363 121.223 -0.184 0.000 2.012 171 L HA -0.144 4.197 4.340 0.003 0.000 0.210 171 L C 2.205 178.854 176.870 -0.368 0.000 1.073 171 L CA 2.126 56.806 54.840 -0.266 0.000 0.748 171 L CB -0.732 41.166 42.059 -0.269 0.000 0.891 171 L HN 0.045 nan 8.230 nan 0.000 0.431 172 A N -1.748 120.859 122.820 -0.356 0.000 1.933 172 A HA -0.188 4.134 4.320 0.003 0.000 0.218 172 A C 2.247 179.617 177.584 -0.357 0.000 1.175 172 A CA 2.205 54.001 52.037 -0.401 0.000 0.628 172 A CB -1.165 17.654 19.000 -0.302 0.000 0.814 172 A HN 0.530 nan 8.150 nan 0.000 0.444 173 T N 0.263 114.619 114.554 -0.330 0.000 2.674 173 T HA -0.027 4.325 4.350 0.003 0.000 0.265 173 T C 2.266 176.853 174.700 -0.189 0.000 1.039 173 T CA 1.706 63.662 62.100 -0.240 0.000 1.150 173 T CB -0.487 68.263 68.868 -0.198 0.000 0.864 173 T HN 0.596 nan 8.240 nan 0.000 0.427 174 A N 1.028 123.724 122.820 -0.206 0.000 1.933 174 A HA 0.029 4.350 4.320 0.003 0.000 0.218 174 A C 2.311 179.763 177.584 -0.220 0.000 1.175 174 A CA 1.171 53.101 52.037 -0.179 0.000 0.628 174 A CB -0.818 18.079 19.000 -0.172 0.000 0.814 174 A HN 0.475 nan 8.150 nan 0.000 0.444 175 L N -0.454 120.541 121.223 -0.380 0.000 2.093 175 L HA -0.159 4.183 4.340 0.003 0.000 0.208 175 L C 2.354 179.131 176.870 -0.155 0.000 1.085 175 L CA 1.095 55.615 54.840 -0.534 0.000 0.755 175 L CB -0.550 40.674 42.059 -1.390 0.000 0.904 175 L HN 0.443 nan 8.230 nan 0.000 0.435 176 N N 0.064 118.697 118.700 -0.111 0.000 2.216 176 N HA -0.092 4.650 4.740 0.003 0.000 0.183 176 N C 1.969 177.487 175.510 0.013 0.000 1.017 176 N CA 1.076 54.163 53.050 0.062 0.000 0.861 176 N CB 0.030 38.544 38.487 0.045 0.000 0.986 176 N HN 0.316 nan 8.380 nan 0.000 0.428 177 L N 0.864 122.073 121.223 -0.024 0.000 2.093 177 L HA -0.088 4.254 4.340 0.003 0.000 0.208 177 L C 2.627 179.481 176.870 -0.027 0.000 1.085 177 L CA 0.700 55.535 54.840 -0.010 0.000 0.755 177 L CB -0.316 41.734 42.059 -0.014 0.000 0.904 177 L HN 0.198 nan 8.230 nan 0.000 0.435 178 M N 0.245 119.826 119.600 -0.031 0.000 2.080 178 M HA -0.257 4.224 4.480 0.003 0.000 0.260 178 M C 1.929 178.215 176.300 -0.023 0.000 1.068 178 M CA 2.042 57.331 55.300 -0.018 0.000 1.109 178 M CB -0.173 32.427 32.600 0.000 0.000 1.342 178 M HN 0.236 nan 8.290 nan 0.000 0.405 179 N N 0.660 119.372 118.700 0.020 0.000 2.120 179 N HA -0.201 4.540 4.740 0.003 0.000 0.188 179 N C 1.532 176.886 175.510 -0.260 0.000 1.024 179 N CA 1.686 54.704 53.050 -0.053 0.000 0.852 179 N CB -0.496 37.993 38.487 0.003 0.000 1.003 179 N HN 0.539 nan 8.380 nan 0.000 0.424 180 E N 0.548 120.582 120.200 -0.275 0.000 2.023 180 E HA -0.244 4.108 4.350 0.003 0.000 0.196 180 E C 2.007 178.265 176.600 -0.570 0.000 1.003 180 E CA 1.188 57.267 56.400 -0.534 0.000 0.809 180 E CB 0.036 29.664 29.700 -0.119 0.000 0.755 180 E HN 0.080 nan 8.360 nan 0.000 0.449 181 R N 0.002 120.365 120.500 -0.228 0.000 2.075 181 R HA -0.053 4.289 4.340 0.003 0.000 0.232 181 R C 2.249 178.476 176.300 -0.121 0.000 1.126 181 R CA 2.217 58.248 56.100 -0.115 0.000 0.963 181 R CB -0.678 29.595 30.300 -0.045 0.000 0.858 181 R HN 0.166 nan 8.270 nan 0.000 0.435 182 T N 0.789 115.257 114.554 -0.144 0.000 2.770 182 T HA -0.003 4.348 4.350 0.003 0.000 0.263 182 T C 1.736 176.324 174.700 -0.186 0.000 1.039 182 T CA 1.302 63.332 62.100 -0.116 0.000 1.142 182 T CB -0.162 68.660 68.868 -0.077 0.000 0.868 182 T HN 0.108 nan 8.240 nan 0.000 0.435 183 L N -0.053 120.985 121.223 -0.308 0.000 2.017 183 L HA -0.026 4.315 4.340 0.003 0.000 0.208 183 L C 2.359 178.907 176.870 -0.537 0.000 1.073 183 L CA 1.615 56.156 54.840 -0.498 0.000 0.745 183 L CB -0.586 41.195 42.059 -0.463 0.000 0.894 183 L HN 0.313 nan 8.230 nan 0.000 0.432 184 F N -0.670 119.079 119.950 -0.335 0.000 2.259 184 F HA -0.141 4.388 4.527 0.004 0.000 0.298 184 F C 2.623 178.366 175.800 -0.095 0.000 1.088 184 F CA 0.147 58.048 58.000 -0.166 0.000 1.358 184 F CB -0.317 38.629 39.000 -0.089 0.000 1.040 184 F HN 0.086 nan 8.300 nan 0.000 0.505 185 A N -0.123 122.736 122.820 0.065 0.000 1.930 185 A HA -0.158 4.163 4.320 0.003 0.000 0.217 185 A C 2.285 179.890 177.584 0.035 0.000 1.175 185 A CA 1.917 53.979 52.037 0.043 0.000 0.627 185 A CB -0.855 18.153 19.000 0.013 0.000 0.815 185 A HN 0.271 nan 8.150 nan 0.000 0.443 186 S N -0.795 114.887 115.700 -0.031 0.000 2.368 186 S HA -0.060 4.411 4.470 0.003 0.000 0.224 186 S C 1.641 176.331 174.600 0.150 0.000 1.029 186 S CA 1.251 59.459 58.200 0.013 0.000 0.988 186 S CB -0.558 62.618 63.200 -0.041 0.000 0.838 186 S HN 0.634 nan 8.310 nan 0.000 0.462 187 F N 1.366 121.392 119.950 0.128 0.000 2.186 187 F HA -0.059 4.469 4.527 0.003 0.000 0.299 187 F C 2.537 178.365 175.800 0.046 0.000 1.090 187 F CA 0.481 58.530 58.000 0.083 0.000 1.307 187 F CB -0.199 38.859 39.000 0.097 0.000 1.019 187 F HN 0.220 nan 8.300 nan 0.000 0.489 188 A N 0.094 123.053 122.820 0.231 0.000 2.208 188 A HA 0.286 4.608 4.320 0.003 0.000 0.209 188 A C 1.837 179.474 177.584 0.089 0.000 1.161 188 A CA 0.800 52.911 52.037 0.124 0.000 0.782 188 A CB -1.106 17.948 19.000 0.090 0.000 0.816 188 A HN 0.525 nan 8.150 nan 0.000 0.477 189 G N 0.112 108.971 108.800 0.098 0.000 2.249 189 G HA2 -0.263 3.698 3.960 0.003 0.000 0.273 189 G HA3 -0.263 3.698 3.960 0.003 0.000 0.273 189 G C -0.148 174.781 174.900 0.050 0.000 1.036 189 G CA 0.461 45.603 45.100 0.070 0.000 0.824 189 G HN 0.695 nan 8.290 nan 0.000 0.504 190 E N -0.046 120.182 120.200 0.048 0.000 2.404 190 E HA 0.311 4.663 4.350 0.003 0.000 0.261 190 E C 0.719 177.335 176.600 0.028 0.000 1.074 190 E CA 0.185 56.606 56.400 0.035 0.000 0.917 190 E CB 0.311 30.032 29.700 0.034 0.000 0.965 190 E HN 0.698 nan 8.360 nan 0.000 0.433 191 Q N 2.341 122.154 119.800 0.021 0.000 2.348 191 Q HA 0.460 4.802 4.340 0.003 0.000 0.265 191 Q C -2.284 173.724 176.000 0.014 0.000 0.998 191 Q CA -1.921 53.892 55.803 0.017 0.000 0.831 191 Q CB 0.829 29.576 28.738 0.015 0.000 1.251 191 Q HN 0.307 nan 8.270 nan 0.000 0.456 192 P HA 0.367 nan 4.420 nan 0.000 0.282 192 P C -0.915 176.392 177.300 0.012 0.000 1.259 192 P CA -0.413 62.693 63.100 0.011 0.000 0.826 192 P CB 1.574 33.278 31.700 0.007 0.000 1.064 193 S N -0.650 115.058 115.700 0.013 0.000 2.567 193 S HA 0.377 4.849 4.470 0.003 0.000 0.270 193 S C -0.771 173.837 174.600 0.013 0.000 1.152 193 S CA -0.891 57.316 58.200 0.013 0.000 0.835 193 S CB 0.681 63.895 63.200 0.022 0.000 1.115 193 S HN 0.191 nan 8.310 nan 0.000 0.459 194 V N 2.546 122.465 119.914 0.008 0.000 2.583 194 V HA 0.390 4.511 4.120 0.003 0.000 0.287 194 V C -2.164 173.949 176.094 0.033 0.000 1.051 194 V CA -1.478 60.829 62.300 0.012 0.000 1.010 194 V CB 0.416 32.240 31.823 0.001 0.000 0.988 194 V HN 0.792 nan 8.190 nan 0.000 0.478 195 P HA 0.028 nan 4.420 nan 0.000 0.266 195 P C 0.853 178.213 177.300 0.099 0.000 1.195 195 P CA 0.160 63.298 63.100 0.063 0.000 0.768 195 P CB 0.609 32.339 31.700 0.050 0.000 0.838 196 E N 3.061 123.354 120.200 0.154 0.000 2.130 196 E HA -0.263 4.088 4.350 0.003 0.000 0.196 196 E C 1.559 178.324 176.600 0.276 0.000 0.998 196 E CA 1.554 58.118 56.400 0.274 0.000 0.806 196 E CB -0.313 29.575 29.700 0.313 0.000 0.738 196 E HN 0.517 nan 8.360 nan 0.000 0.459 197 A N 0.088 123.012 122.820 0.173 0.000 2.239 197 A HA -0.013 4.308 4.320 0.003 0.000 0.209 197 A C 1.698 179.307 177.584 0.042 0.000 1.171 197 A CA 0.454 52.564 52.037 0.122 0.000 0.768 197 A CB 0.037 19.092 19.000 0.092 0.000 0.790 197 A HN 0.052 nan 8.150 nan 0.000 0.478 198 R N -1.748 118.769 120.500 0.029 0.000 2.446 198 R HA 0.158 4.499 4.340 0.003 0.000 0.254 198 R C 1.578 177.852 176.300 -0.044 0.000 0.918 198 R CA 0.630 56.723 56.100 -0.013 0.000 1.069 198 R CB -0.665 29.635 30.300 -0.001 0.000 1.194 198 R HN 0.352 nan 8.270 nan 0.000 0.534 199 V N 1.117 121.006 119.914 -0.043 0.000 2.453 199 V HA -0.147 3.974 4.120 0.003 0.000 0.247 199 V C 1.973 177.976 176.094 -0.151 0.000 1.048 199 V CA 1.270 63.535 62.300 -0.060 0.000 1.049 199 V CB -0.183 31.645 31.823 0.009 0.000 0.672 199 V HN 0.100 nan 8.190 nan 0.000 0.457 200 L N 0.409 121.444 121.223 -0.313 0.000 2.017 200 L HA -0.147 4.194 4.340 0.003 0.000 0.208 200 L C 2.173 178.942 176.870 -0.168 0.000 1.073 200 L CA 2.407 57.047 54.840 -0.333 0.000 0.745 200 L CB -1.006 40.737 42.059 -0.528 0.000 0.894 200 L HN 0.338 nan 8.230 nan 0.000 0.432 201 D N -1.364 118.964 120.400 -0.121 0.000 2.149 201 D HA -0.161 4.481 4.640 0.003 0.000 0.198 201 D C 2.068 178.365 176.300 -0.004 0.000 0.990 201 D CA 1.717 55.688 54.000 -0.048 0.000 0.839 201 D CB -0.120 40.655 40.800 -0.040 0.000 0.948 201 D HN 0.362 nan 8.370 nan 0.000 0.460 202 T N 0.726 115.268 114.554 -0.020 0.000 2.701 202 T HA -0.054 4.297 4.350 0.003 0.000 0.263 202 T C 2.223 176.965 174.700 0.070 0.000 1.040 202 T CA 0.593 62.703 62.100 0.017 0.000 1.147 202 T CB -0.280 68.585 68.868 -0.005 0.000 0.865 202 T HN 0.114 nan 8.240 nan 0.000 0.426 203 L N 0.759 121.995 121.223 0.022 0.000 2.017 203 L HA -0.082 4.259 4.340 0.003 0.000 0.208 203 L C 2.713 179.620 176.870 0.061 0.000 1.073 203 L CA 0.920 55.790 54.840 0.050 0.000 0.745 203 L CB -0.817 41.204 42.059 -0.063 0.000 0.894 203 L HN 0.131 nan 8.230 nan 0.000 0.432 204 V N -0.397 119.503 119.914 -0.024 0.000 2.332 204 V HA -0.349 3.772 4.120 0.003 0.000 0.248 204 V C 2.484 178.651 176.094 0.121 0.000 1.055 204 V CA 2.255 64.560 62.300 0.008 0.000 1.038 204 V CB -0.795 31.030 31.823 0.005 0.000 0.651 204 V HN 0.542 nan 8.190 nan 0.000 0.450 205 H N 0.134 119.235 119.070 0.050 0.000 2.319 205 H HA -0.177 4.381 4.556 0.004 0.000 0.299 205 H C 2.059 177.432 175.328 0.075 0.000 1.092 205 H CA 2.424 58.506 56.048 0.057 0.000 1.302 205 H CB -0.206 29.574 29.762 0.030 0.000 1.373 205 H HN 0.399 nan 8.280 nan 0.000 0.497 206 I N -0.988 119.664 120.570 0.137 0.000 2.315 206 I HA -0.263 3.909 4.170 0.003 0.000 0.248 206 I C 1.802 177.921 176.117 0.004 0.000 1.117 206 I CA 0.907 62.244 61.300 0.061 0.000 1.404 206 I CB -0.347 37.734 38.000 0.134 0.000 1.071 206 I HN 0.366 nan 8.210 nan 0.000 0.419 207 W N 0.392 121.577 121.300 -0.192 0.000 2.354 207 W HA -0.136 4.526 4.660 0.003 0.000 0.315 207 W C 2.615 178.927 176.519 -0.345 0.000 1.206 207 W CA 0.984 58.137 57.345 -0.321 0.000 1.290 207 W CB -1.169 28.069 29.460 -0.369 0.000 1.152 207 W HN -0.150 nan 8.180 nan 0.000 0.489 208 V N 0.428 120.362 119.914 0.032 0.000 2.358 208 V HA -0.308 3.814 4.120 0.003 0.000 0.246 208 V C 2.445 178.576 176.094 0.063 0.000 1.047 208 V CA 2.572 64.945 62.300 0.121 0.000 1.035 208 V CB -1.579 30.337 31.823 0.156 0.000 0.658 208 V HN 0.371 nan 8.190 nan 0.000 0.452 209 T N -0.968 113.510 114.554 -0.126 0.000 2.777 209 T HA -0.182 4.170 4.350 0.003 0.000 0.266 209 T C 1.987 176.616 174.700 -0.118 0.000 1.040 209 T CA 1.725 63.736 62.100 -0.148 0.000 1.141 209 T CB -0.623 68.060 68.868 -0.308 0.000 0.868 209 T HN 0.603 nan 8.240 nan 0.000 0.444 210 S N 1.132 116.730 115.700 -0.172 0.000 2.428 210 S HA 0.121 4.592 4.470 0.003 0.000 0.230 210 S C 2.054 176.501 174.600 -0.255 0.000 1.014 210 S CA 0.366 58.445 58.200 -0.202 0.000 0.957 210 S CB -0.748 62.306 63.200 -0.244 0.000 0.784 210 S HN 0.569 nan 8.310 nan 0.000 0.499 211 I N -0.639 119.732 120.570 -0.331 0.000 2.400 211 I HA 0.030 4.201 4.170 0.003 0.000 0.248 211 I C 1.620 177.437 176.117 -0.501 0.000 1.109 211 I CA 1.014 62.008 61.300 -0.511 0.000 1.425 211 I CB -0.092 37.443 38.000 -0.775 0.000 1.094 211 I HN 0.258 nan 8.210 nan 0.000 0.425 212 Y N 0.537 120.797 120.300 -0.067 0.000 2.449 212 Y HA 0.325 4.874 4.550 -0.001 0.000 0.254 212 Y C 1.457 177.337 175.900 -0.033 0.000 1.140 212 Y CA -0.490 57.597 58.100 -0.023 0.000 1.272 212 Y CB 0.049 38.515 38.460 0.011 0.000 1.114 212 Y HN -0.040 nan 8.280 nan 0.000 0.525 213 G N 0.457 109.280 108.800 0.038 0.000 2.395 213 G HA2 0.343 4.304 3.960 0.003 0.000 0.283 213 G HA3 0.343 4.304 3.960 0.003 0.000 0.283 213 G C -0.579 174.314 174.900 -0.011 0.000 1.178 213 G CA -0.195 44.912 45.100 0.012 0.000 0.837 213 G HN 0.038 nan 8.290 nan 0.000 0.518 214 E N 0.000 120.200 120.200 -0.000 0.000 2.725 214 E HA 0.000 4.352 4.350 0.003 0.000 0.291 214 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 214 E CB 0.000 29.701 29.700 0.003 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440