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 3ckw_1_A DATA FIRST_RESID 5 DATA SEQUENCE PEELFTKLEK IXXXXXGEVF KGIDNRTQKV VAIKIIDLEX XXXEIEDIQQ DATA SEQUENCE EITVLSQCDS PYVTKYYGSY LKDTKLWIIM EYLGGGSALD LLEPGPLDET DATA SEQUENCE QIATILREIL KGLDYLHSEK KIHRDIKAAN VLLSEHGEVK LADFXXXXXX DATA SEQUENCE XXXXXXXXXF VGTPFWMAPE VIKQSAYDSK ADIWSLGITA IELARGEPPH DATA SEQUENCE SELHPMKVLF LIPKNNPPTL EGNYSKPLKE FVEACLNKEP SFRPTAKELL DATA SEQUENCE KHKFILRNAK KTSYLTELID RYKRWKAEQ 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.108 177.300 -0.319 0.000 1.155 5 P CA 0.000 62.976 63.100 -0.207 0.000 0.800 5 P CB 0.000 31.568 31.700 -0.220 0.000 0.726 6 E N 1.388 121.276 120.200 -0.521 0.000 2.028 6 E HA 0.331 4.694 4.350 0.022 0.000 0.275 6 E C 0.560 176.885 176.600 -0.459 0.000 1.171 6 E CA 0.093 56.068 56.400 -0.708 0.000 1.186 6 E CB -0.620 28.207 29.700 -1.456 0.000 1.256 6 E HN 0.479 nan 8.360 nan 0.000 0.474 7 E N 1.422 121.444 120.200 -0.297 0.000 2.569 7 E HA 0.064 4.427 4.350 0.022 0.000 0.205 7 E C 0.425 176.880 176.600 -0.241 0.000 1.006 7 E CA -0.248 56.041 56.400 -0.185 0.000 0.985 7 E CB 0.039 29.658 29.700 -0.135 0.000 1.060 7 E HN 0.413 nan 8.360 nan 0.000 0.460 8 L N 0.138 121.125 121.223 -0.393 0.000 2.465 8 L HA 0.203 4.556 4.340 0.022 0.000 0.224 8 L C -0.036 176.266 176.870 -0.946 0.000 1.145 8 L CA 1.097 55.534 54.840 -0.673 0.000 0.834 8 L CB -0.296 41.235 42.059 -0.881 0.000 0.944 8 L HN 0.095 nan 8.230 nan 0.000 0.451 9 F N -2.498 117.405 119.950 -0.078 0.000 2.599 9 F HA 0.436 4.979 4.527 0.026 0.000 0.311 9 F C 0.258 176.087 175.800 0.049 0.000 1.076 9 F CA -0.966 57.045 58.000 0.018 0.000 0.937 9 F CB 1.465 40.538 39.000 0.122 0.000 1.282 9 F HN -0.509 nan 8.300 nan 0.000 0.460 10 T N 1.581 116.262 114.554 0.212 0.000 2.788 10 T HA 0.507 4.870 4.350 0.022 0.000 0.296 10 T C 0.037 174.794 174.700 0.094 0.000 1.009 10 T CA -0.808 61.364 62.100 0.119 0.000 0.949 10 T CB 0.889 69.788 68.868 0.052 0.000 0.946 10 T HN 0.735 nan 8.240 nan 0.000 0.453 11 K N 3.718 124.147 120.400 0.049 0.000 2.412 11 K HA 0.435 4.768 4.320 0.022 0.000 0.284 11 K C -0.098 176.490 176.600 -0.021 0.000 1.046 11 K CA -0.191 56.046 56.287 -0.083 0.000 0.999 11 K CB -0.144 32.153 32.500 -0.338 0.000 0.941 11 K HN 0.391 nan 8.250 nan 0.000 0.474 12 L N 1.245 122.486 121.223 0.030 0.000 2.935 12 L HA 0.402 4.755 4.340 0.022 0.000 0.214 12 L C 1.232 178.198 176.870 0.161 0.000 1.574 12 L CA -0.540 54.334 54.840 0.058 0.000 1.628 12 L CB 0.393 42.461 42.059 0.013 0.000 2.455 12 L HN 0.901 nan 8.230 nan 0.000 0.578 13 E N 0.693 120.962 120.200 0.116 0.000 2.415 13 E HA 0.175 4.538 4.350 0.022 0.000 0.262 13 E C -0.556 176.103 176.600 0.100 0.000 1.038 13 E CA -0.354 56.117 56.400 0.119 0.000 0.921 13 E CB 0.069 29.798 29.700 0.048 0.000 0.950 13 E HN 0.376 nan 8.360 nan 0.000 0.438 14 K N 3.859 124.228 120.400 -0.053 0.000 2.379 14 K HA 0.409 4.743 4.320 0.022 0.000 0.284 14 K C 0.444 176.907 176.600 -0.228 0.000 1.044 14 K CA 0.092 56.100 56.287 -0.465 0.000 0.974 14 K CB -0.422 31.697 32.500 -0.636 0.000 0.962 14 K HN 0.586 nan 8.250 nan 0.000 0.474 22 E N 1.037 121.232 120.200 -0.010 0.000 2.210 22 E HA 0.546 4.910 4.350 0.022 0.000 0.266 22 E C -0.564 175.944 176.600 -0.153 0.000 0.883 22 E CA -0.891 55.438 56.400 -0.117 0.000 0.761 22 E CB 3.174 32.809 29.700 -0.109 0.000 1.156 22 E HN 0.266 nan 8.360 nan 0.000 0.412 23 V N 3.779 123.523 119.914 -0.283 0.000 2.472 23 V HA 0.448 4.581 4.120 0.022 0.000 0.290 23 V C -0.657 175.187 176.094 -0.416 0.000 1.037 23 V CA -0.460 61.725 62.300 -0.190 0.000 0.908 23 V CB 0.415 32.183 31.823 -0.092 0.000 0.985 23 V HN 0.509 nan 8.190 nan 0.000 0.454 24 F N 2.198 122.088 119.950 -0.100 0.000 2.563 24 F HA 0.519 5.059 4.527 0.020 0.000 0.316 24 F C 0.213 175.973 175.800 -0.068 0.000 1.076 24 F CA -0.942 57.000 58.000 -0.096 0.000 0.921 24 F CB 1.831 40.729 39.000 -0.169 0.000 1.209 24 F HN 0.308 nan 8.300 nan 0.000 0.462 25 K N 1.172 121.641 120.400 0.116 0.000 2.298 25 K HA 0.649 4.982 4.320 0.022 0.000 0.280 25 K C -0.190 176.404 176.600 -0.010 0.000 1.032 25 K CA -0.089 56.184 56.287 -0.024 0.000 0.958 25 K CB 0.700 33.112 32.500 -0.147 0.000 0.978 25 K HN 0.898 nan 8.250 nan 0.000 0.472 26 G N 2.809 111.576 108.800 -0.055 0.000 2.725 26 G HA2 0.499 4.472 3.960 0.022 0.000 0.288 26 G HA3 0.499 4.472 3.960 0.022 0.000 0.288 26 G C -1.745 173.164 174.900 0.015 0.000 1.399 26 G CA -0.679 44.422 45.100 0.001 0.000 0.859 26 G HN 0.589 nan 8.290 nan 0.000 0.479 27 I N 0.937 121.566 120.570 0.099 0.000 2.499 27 I HA 0.359 4.542 4.170 0.022 0.000 0.288 27 I C -1.440 174.798 176.117 0.201 0.000 1.048 27 I CA -0.649 60.709 61.300 0.096 0.000 1.062 27 I CB 1.986 39.999 38.000 0.023 0.000 1.238 27 I HN 0.461 nan 8.210 nan 0.000 0.426 28 D N 6.273 126.791 120.400 0.196 0.000 2.346 28 D HA 0.054 4.707 4.640 0.022 0.000 0.260 28 D C 0.804 177.065 176.300 -0.065 0.000 1.252 28 D CA 0.117 54.176 54.000 0.099 0.000 0.895 28 D CB 0.791 41.649 40.800 0.096 0.000 1.097 28 D HN 0.473 nan 8.370 nan 0.000 0.489 29 N N 3.438 122.035 118.700 -0.171 0.000 2.381 29 N HA -0.144 4.610 4.740 0.022 0.000 0.182 29 N C 1.606 177.040 175.510 -0.126 0.000 1.025 29 N CA 0.364 53.332 53.050 -0.137 0.000 0.888 29 N CB -0.047 38.341 38.487 -0.166 0.000 0.965 29 N HN 0.552 nan 8.380 nan 0.000 0.438 30 R N 0.673 121.081 120.500 -0.154 0.000 2.093 30 R HA -0.048 4.305 4.340 0.022 0.000 0.224 30 R C 1.451 177.705 176.300 -0.077 0.000 1.101 30 R CA 1.716 57.747 56.100 -0.115 0.000 0.979 30 R CB 0.082 30.305 30.300 -0.129 0.000 0.877 30 R HN 0.338 nan 8.270 nan 0.000 0.441 31 T N -3.737 110.775 114.554 -0.069 0.000 2.958 31 T HA 0.128 4.492 4.350 0.022 0.000 0.256 31 T C 0.433 175.114 174.700 -0.032 0.000 0.983 31 T CA -0.271 61.801 62.100 -0.047 0.000 0.924 31 T CB 0.629 69.468 68.868 -0.049 0.000 1.136 31 T HN 0.142 nan 8.240 nan 0.000 0.506 32 Q N 0.179 119.960 119.800 -0.030 0.000 2.424 32 Q HA -0.123 4.230 4.340 0.022 0.000 0.234 32 Q C -0.527 175.469 176.000 -0.007 0.000 0.748 32 Q CA 0.869 56.662 55.803 -0.017 0.000 1.286 32 Q CB -1.910 26.819 28.738 -0.015 0.000 1.494 32 Q HN 0.668 nan 8.270 nan 0.000 0.683 33 K N 0.672 121.069 120.400 -0.006 0.000 2.270 33 K HA 0.417 4.750 4.320 0.022 0.000 0.276 33 K C 0.427 177.036 176.600 0.016 0.000 1.023 33 K CA -0.300 55.989 56.287 0.005 0.000 0.955 33 K CB 1.071 33.564 32.500 -0.012 0.000 0.975 33 K HN -0.115 nan 8.250 nan 0.000 0.471 34 V N 3.418 123.336 119.914 0.007 0.000 2.686 34 V HA 0.144 4.277 4.120 0.022 0.000 0.295 34 V C 0.304 176.429 176.094 0.052 0.000 1.055 34 V CA -0.442 61.830 62.300 -0.047 0.000 1.050 34 V CB 0.862 32.566 31.823 -0.197 0.000 0.984 34 V HN 0.589 nan 8.190 nan 0.000 0.482 35 V N 1.308 121.247 119.914 0.041 0.000 3.102 35 V HA 1.015 5.148 4.120 0.022 0.000 0.312 35 V C -0.127 176.040 176.094 0.122 0.000 1.135 35 V CA -1.032 61.353 62.300 0.142 0.000 1.022 35 V CB 1.879 33.760 31.823 0.097 0.000 1.056 35 V HN 1.077 nan 8.190 nan 0.000 0.436 36 A N 3.078 126.013 122.820 0.191 0.000 2.292 36 A HA 0.852 5.185 4.320 0.022 0.000 0.319 36 A C -0.532 177.078 177.584 0.043 0.000 1.206 36 A CA -0.591 51.540 52.037 0.157 0.000 0.835 36 A CB 0.482 19.596 19.000 0.190 0.000 1.164 36 A HN 0.783 nan 8.150 nan 0.000 0.505 37 I N 2.693 123.267 120.570 0.008 0.000 2.390 37 I HA 0.300 4.483 4.170 0.022 0.000 0.283 37 I C 0.134 176.236 176.117 -0.026 0.000 1.016 37 I CA -0.307 60.941 61.300 -0.086 0.000 1.151 37 I CB 1.179 39.019 38.000 -0.267 0.000 1.293 37 I HN 0.718 nan 8.210 nan 0.000 0.458 38 K N 7.416 127.806 120.400 -0.017 0.000 2.227 38 K HA 0.579 4.913 4.320 0.022 0.000 0.280 38 K C -1.019 175.560 176.600 -0.034 0.000 1.041 38 K CA -0.405 55.884 56.287 0.003 0.000 0.905 38 K CB 1.049 33.566 32.500 0.027 0.000 1.068 38 K HN 0.540 nan 8.250 nan 0.000 0.470 39 I N 6.639 127.190 120.570 -0.030 0.000 2.382 39 I HA 0.314 4.498 4.170 0.022 0.000 0.286 39 I C -0.423 175.717 176.117 0.038 0.000 1.002 39 I CA -0.650 60.608 61.300 -0.069 0.000 1.135 39 I CB 1.438 39.292 38.000 -0.245 0.000 1.288 39 I HN 0.464 nan 8.210 nan 0.000 0.448 40 I N 4.949 125.563 120.570 0.073 0.000 2.378 40 I HA 0.239 4.422 4.170 0.022 0.000 0.291 40 I C -0.299 175.875 176.117 0.094 0.000 0.992 40 I CA -0.659 60.687 61.300 0.076 0.000 1.154 40 I CB 1.668 39.711 38.000 0.071 0.000 1.315 40 I HN 0.462 nan 8.210 nan 0.000 0.448 41 D N 6.645 127.093 120.400 0.079 0.000 2.338 41 D HA 0.157 4.811 4.640 0.022 0.000 0.255 41 D C 0.860 177.201 176.300 0.068 0.000 1.237 41 D CA 0.102 54.149 54.000 0.079 0.000 0.883 41 D CB 1.134 41.975 40.800 0.068 0.000 1.087 41 D HN 0.448 nan 8.370 nan 0.000 0.485 42 L N 2.495 123.762 121.223 0.073 0.000 2.395 42 L HA 0.004 4.358 4.340 0.022 0.000 0.218 42 L C 1.405 178.304 176.870 0.049 0.000 1.130 42 L CA 0.201 55.078 54.840 0.061 0.000 0.826 42 L CB -0.259 41.839 42.059 0.066 0.000 0.941 42 L HN 0.391 nan 8.230 nan 0.000 0.451 49 I N 0.263 120.846 120.570 0.021 0.000 2.761 49 I HA -0.043 4.140 4.170 0.022 0.000 0.261 49 I C 2.374 178.501 176.117 0.017 0.000 1.198 49 I CA 1.085 62.399 61.300 0.023 0.000 1.482 49 I CB 0.366 38.382 38.000 0.026 0.000 1.100 49 I HN 0.816 nan 8.210 nan 0.000 0.445 50 E N 1.494 121.702 120.200 0.013 0.000 2.160 50 E HA -0.244 4.120 4.350 0.022 0.000 0.195 50 E C 1.580 178.182 176.600 0.003 0.000 0.991 50 E CA 1.560 57.965 56.400 0.007 0.000 0.810 50 E CB -0.098 29.606 29.700 0.007 0.000 0.742 50 E HN 0.374 nan 8.360 nan 0.000 0.466 51 D N -0.370 120.033 120.400 0.006 0.000 2.123 51 D HA -0.083 4.570 4.640 0.022 0.000 0.200 51 D C 2.085 178.383 176.300 -0.005 0.000 0.976 51 D CA 1.024 55.025 54.000 0.001 0.000 0.831 51 D CB -0.148 40.656 40.800 0.007 0.000 0.974 51 D HN 0.314 nan 8.370 nan 0.000 0.469 52 I N 0.916 121.489 120.570 0.004 0.000 2.179 52 I HA -0.317 3.866 4.170 0.022 0.000 0.242 52 I C 2.607 178.720 176.117 -0.006 0.000 1.088 52 I CA 1.019 62.322 61.300 0.006 0.000 1.357 52 I CB -0.286 37.729 38.000 0.024 0.000 1.051 52 I HN -0.063 nan 8.210 nan 0.000 0.409 53 Q N 1.259 121.058 119.800 -0.002 0.000 2.045 53 Q HA -0.330 4.023 4.340 0.022 0.000 0.206 53 Q C 2.142 178.122 176.000 -0.034 0.000 0.991 53 Q CA 2.384 58.181 55.803 -0.010 0.000 0.851 53 Q CB -0.358 28.378 28.738 -0.002 0.000 0.911 53 Q HN 0.438 nan 8.270 nan 0.000 0.418 54 Q N 0.369 120.150 119.800 -0.031 0.000 2.061 54 Q HA -0.223 4.130 4.340 0.022 0.000 0.204 54 Q C 1.951 177.910 176.000 -0.068 0.000 0.984 54 Q CA 2.302 58.079 55.803 -0.043 0.000 0.846 54 Q CB -0.379 28.341 28.738 -0.030 0.000 0.902 54 Q HN 0.636 nan 8.270 nan 0.000 0.421 55 E N -0.456 119.704 120.200 -0.067 0.000 2.058 55 E HA -0.209 4.154 4.350 0.022 0.000 0.194 55 E C 1.940 178.448 176.600 -0.154 0.000 0.997 55 E CA 1.491 57.836 56.400 -0.091 0.000 0.801 55 E CB -0.234 29.427 29.700 -0.065 0.000 0.746 55 E HN 0.529 nan 8.360 nan 0.000 0.450 56 I N 0.296 120.767 120.570 -0.167 0.000 2.226 56 I HA -0.267 3.917 4.170 0.022 0.000 0.245 56 I C 2.747 178.634 176.117 -0.384 0.000 1.100 56 I CA 1.466 62.572 61.300 -0.324 0.000 1.374 56 I CB -0.363 37.532 38.000 -0.175 0.000 1.057 56 I HN 0.223 nan 8.210 nan 0.000 0.413 57 T N 0.034 114.465 114.554 -0.204 0.000 2.788 57 T HA -0.108 4.255 4.350 0.022 0.000 0.268 57 T C 1.883 176.494 174.700 -0.149 0.000 1.044 57 T CA 1.346 63.353 62.100 -0.154 0.000 1.139 57 T CB -0.089 68.730 68.868 -0.082 0.000 0.867 57 T HN 0.109 nan 8.240 nan 0.000 0.454 58 V N 1.353 121.184 119.914 -0.138 0.000 2.358 58 V HA -0.059 4.075 4.120 0.022 0.000 0.246 58 V C 2.651 178.675 176.094 -0.115 0.000 1.047 58 V CA 1.479 63.719 62.300 -0.100 0.000 1.035 58 V CB -0.635 31.137 31.823 -0.083 0.000 0.658 58 V HN 0.448 nan 8.190 nan 0.000 0.452 59 L N 0.951 122.051 121.223 -0.204 0.000 2.046 59 L HA -0.175 4.178 4.340 0.022 0.000 0.208 59 L C 2.698 179.469 176.870 -0.165 0.000 1.077 59 L CA 1.975 56.694 54.840 -0.202 0.000 0.747 59 L CB -0.612 41.269 42.059 -0.295 0.000 0.896 59 L HN 0.572 nan 8.230 nan 0.000 0.432 60 S N -1.394 114.123 115.700 -0.305 0.000 2.453 60 S HA -0.184 4.299 4.470 0.022 0.000 0.231 60 S C 1.755 176.363 174.600 0.014 0.000 1.005 60 S CA 0.620 58.784 58.200 -0.061 0.000 0.949 60 S CB -0.198 62.947 63.200 -0.091 0.000 0.774 60 S HN 0.487 nan 8.310 nan 0.000 0.510 61 Q N -0.212 119.576 119.800 -0.020 0.000 2.424 61 Q HA 0.213 4.566 4.340 0.022 0.000 0.204 61 Q C -0.013 176.034 176.000 0.077 0.000 0.933 61 Q CA 0.085 55.902 55.803 0.024 0.000 0.929 61 Q CB 0.083 28.821 28.738 -0.000 0.000 1.037 61 Q HN 0.531 nan 8.270 nan 0.000 0.511 62 C N 1.486 120.839 119.300 0.088 0.000 2.452 62 C HA 0.338 4.812 4.460 0.022 0.000 0.379 62 C C 0.087 175.160 174.990 0.138 0.000 1.275 62 C CA -0.800 58.328 59.018 0.183 0.000 2.056 62 C CB 0.488 28.315 27.740 0.146 0.000 2.506 62 C HN 0.275 nan 8.230 nan 0.000 0.560 63 D N 1.540 122.047 120.400 0.178 0.000 2.328 63 D HA 0.407 5.061 4.640 0.022 0.000 0.243 63 D C -0.868 175.270 176.300 -0.269 0.000 1.324 63 D CA 0.326 54.332 54.000 0.009 0.000 0.966 63 D CB 0.883 41.733 40.800 0.084 0.000 1.324 63 D HN 0.580 nan 8.370 nan 0.000 0.549 64 S N 3.052 118.484 115.700 -0.448 0.000 2.537 64 S HA 0.554 5.037 4.470 0.022 0.000 0.270 64 S C -2.377 171.976 174.600 -0.411 0.000 1.142 64 S CA -1.146 56.668 58.200 -0.642 0.000 0.870 64 S CB 1.931 64.312 63.200 -1.364 0.000 1.112 64 S HN 0.126 nan 8.310 nan 0.000 0.466 65 P HA 0.059 nan 4.420 nan 0.000 0.234 65 P C 0.162 177.123 177.300 -0.564 0.000 1.167 65 P CA 0.753 63.552 63.100 -0.503 0.000 0.763 65 P CB -0.243 31.091 31.700 -0.610 0.000 0.835 66 Y N -1.187 119.018 120.300 -0.159 0.000 2.458 66 Y HA 0.206 4.768 4.550 0.021 0.000 0.256 66 Y C 1.010 176.850 175.900 -0.100 0.000 1.159 66 Y CA -0.300 57.734 58.100 -0.109 0.000 1.261 66 Y CB 0.298 38.706 38.460 -0.086 0.000 1.119 66 Y HN -0.298 nan 8.280 nan 0.000 0.524 67 V N 0.636 120.518 119.914 -0.054 0.000 2.588 67 V HA 0.243 4.376 4.120 0.022 0.000 0.304 67 V C 0.067 176.123 176.094 -0.064 0.000 1.042 67 V CA -1.467 60.815 62.300 -0.030 0.000 0.877 67 V CB 1.714 33.518 31.823 -0.032 0.000 0.996 67 V HN 0.296 nan 8.190 nan 0.000 0.425 68 T N 2.362 116.893 114.554 -0.038 0.000 2.866 68 T HA 0.110 4.473 4.350 0.022 0.000 0.293 68 T C 0.058 174.698 174.700 -0.099 0.000 1.005 68 T CA -0.371 61.691 62.100 -0.063 0.000 1.162 68 T CB 0.038 68.881 68.868 -0.042 0.000 0.968 68 T HN 0.489 nan 8.240 nan 0.000 0.530 69 K N 2.663 122.957 120.400 -0.178 0.000 2.326 69 K HA 0.132 4.465 4.320 0.022 0.000 0.275 69 K C -0.464 175.883 176.600 -0.421 0.000 1.018 69 K CA -0.304 55.791 56.287 -0.319 0.000 0.962 69 K CB 0.634 32.845 32.500 -0.481 0.000 0.953 69 K HN 0.822 nan 8.250 nan 0.000 0.475 70 Y N 1.666 121.706 120.300 -0.432 0.000 2.331 70 Y HA 0.138 4.705 4.550 0.027 0.000 0.338 70 Y C -0.046 175.674 175.900 -0.299 0.000 0.992 70 Y CA -0.360 57.551 58.100 -0.314 0.000 1.121 70 Y CB 0.681 39.064 38.460 -0.127 0.000 1.184 70 Y HN 0.578 nan 8.280 nan 0.000 0.469 71 Y N 3.735 123.778 120.300 -0.429 0.000 2.458 71 Y HA 0.484 5.049 4.550 0.025 0.000 0.254 71 Y C 1.135 176.757 175.900 -0.463 0.000 1.120 71 Y CA 0.056 57.977 58.100 -0.298 0.000 1.282 71 Y CB 1.143 39.559 38.460 -0.072 0.000 1.109 71 Y HN 0.852 nan 8.280 nan 0.000 0.526 72 G N -0.386 107.852 108.800 -0.937 0.000 2.333 72 G HA2 0.190 4.163 3.960 0.022 0.000 0.330 72 G HA3 0.190 4.163 3.960 0.022 0.000 0.330 72 G C -1.468 173.183 174.900 -0.415 0.000 1.465 72 G CA -0.977 43.724 45.100 -0.665 0.000 0.996 72 G HN -0.129 nan 8.290 nan 0.000 0.655 73 S N -0.616 114.960 115.700 -0.208 0.000 2.568 73 S HA 0.906 5.389 4.470 0.022 0.000 0.302 73 S C -1.370 173.068 174.600 -0.271 0.000 1.082 73 S CA -0.436 57.760 58.200 -0.007 0.000 1.009 73 S CB 1.384 64.688 63.200 0.174 0.000 1.069 73 S HN 0.540 nan 8.310 nan 0.000 0.500 74 Y N 0.680 121.072 120.300 0.154 0.000 2.534 74 Y HA 0.523 5.086 4.550 0.022 0.000 0.345 74 Y C -0.768 175.177 175.900 0.075 0.000 1.031 74 Y CA -1.056 57.093 58.100 0.081 0.000 1.022 74 Y CB 1.059 39.528 38.460 0.016 0.000 1.292 74 Y HN 0.309 nan 8.280 nan 0.000 0.459 75 L N 2.992 124.316 121.223 0.169 0.000 2.296 75 L HA 0.714 5.067 4.340 0.022 0.000 0.286 75 L C -0.518 176.367 176.870 0.025 0.000 1.023 75 L CA -0.636 54.270 54.840 0.109 0.000 0.812 75 L CB 0.654 42.761 42.059 0.080 0.000 1.223 75 L HN 0.829 nan 8.230 nan 0.000 0.421 76 K N 2.997 123.398 120.400 0.002 0.000 2.502 76 K HA 0.567 4.900 4.320 0.022 0.000 0.254 76 K C 0.171 176.789 176.600 0.030 0.000 0.947 76 K CA 0.120 56.372 56.287 -0.058 0.000 0.834 76 K CB 1.036 33.400 32.500 -0.227 0.000 1.112 76 K HN 0.817 nan 8.250 nan 0.000 0.427 77 D N 0.821 121.233 120.400 0.019 0.000 3.927 77 D HA -0.245 4.409 4.640 0.022 0.000 0.142 77 D C 0.986 177.319 176.300 0.056 0.000 0.830 77 D CA 3.507 57.529 54.000 0.037 0.000 1.091 77 D CB -0.972 39.855 40.800 0.045 0.000 0.495 77 D HN 0.551 nan 8.370 nan 0.000 0.489 78 T N 0.180 114.778 114.554 0.072 0.000 3.105 78 T HA 0.210 4.573 4.350 0.022 0.000 0.253 78 T C -0.221 174.544 174.700 0.109 0.000 1.047 78 T CA -0.095 62.052 62.100 0.078 0.000 0.944 78 T CB 0.196 69.103 68.868 0.065 0.000 1.016 78 T HN 0.109 nan 8.240 nan 0.000 0.544 79 K N 2.024 122.514 120.400 0.150 0.000 2.235 79 K HA 0.444 4.777 4.320 0.022 0.000 0.266 79 K C -0.825 175.952 176.600 0.295 0.000 0.980 79 K CA -0.881 55.541 56.287 0.225 0.000 0.849 79 K CB 2.223 34.906 32.500 0.304 0.000 1.098 79 K HN 0.081 nan 8.250 nan 0.000 0.445 80 L N 3.428 124.810 121.223 0.266 0.000 2.281 80 L HA 0.323 4.676 4.340 0.022 0.000 0.285 80 L C -1.197 175.922 176.870 0.415 0.000 1.074 80 L CA -0.154 54.865 54.840 0.298 0.000 0.817 80 L CB 0.262 42.436 42.059 0.191 0.000 1.168 80 L HN 0.400 nan 8.230 nan 0.000 0.434 81 W N 6.886 128.265 121.300 0.132 0.000 2.316 81 W HA 0.494 5.167 4.660 0.021 0.000 0.308 81 W C -0.451 176.157 176.519 0.149 0.000 1.106 81 W CA -0.587 56.832 57.345 0.123 0.000 1.262 81 W CB 0.584 30.115 29.460 0.119 0.000 1.233 81 W HN 0.289 nan 8.180 nan 0.000 0.447 82 I N 6.267 126.984 120.570 0.245 0.000 2.355 82 I HA 0.234 4.418 4.170 0.022 0.000 0.288 82 I C -0.295 175.881 176.117 0.098 0.000 0.999 82 I CA -0.886 60.536 61.300 0.204 0.000 1.163 82 I CB 0.773 38.896 38.000 0.206 0.000 1.316 82 I HN 0.027 nan 8.210 nan 0.000 0.454 83 I N 6.915 127.505 120.570 0.034 0.000 2.312 83 I HA 0.381 4.564 4.170 0.022 0.000 0.291 83 I C 0.014 176.135 176.117 0.007 0.000 1.031 83 I CA -0.227 61.050 61.300 -0.038 0.000 1.293 83 I CB 0.635 38.571 38.000 -0.107 0.000 1.403 83 I HN 0.479 nan 8.210 nan 0.000 0.484 84 M N 3.809 123.444 119.600 0.059 0.000 2.664 84 M HA 0.348 4.841 4.480 0.022 0.000 0.314 84 M C 0.208 176.568 176.300 0.098 0.000 1.200 84 M CA -0.922 54.382 55.300 0.007 0.000 0.916 84 M CB 1.575 34.198 32.600 0.038 0.000 1.717 84 M HN 0.504 nan 8.290 nan 0.000 0.470 85 E N 1.098 121.260 120.200 -0.065 0.000 2.529 85 E HA -0.105 4.258 4.350 0.022 0.000 0.259 85 E C -1.532 175.165 176.600 0.161 0.000 0.966 85 E CA 0.305 56.786 56.400 0.134 0.000 0.937 85 E CB 0.469 30.159 29.700 -0.018 0.000 0.923 85 E HN 0.441 nan 8.360 nan 0.000 0.468 86 Y N 5.358 125.722 120.300 0.107 0.000 2.336 86 Y HA 0.352 4.915 4.550 0.021 0.000 0.335 86 Y C -0.997 174.918 175.900 0.024 0.000 1.046 86 Y CA -0.470 57.661 58.100 0.052 0.000 1.198 86 Y CB 0.504 38.996 38.460 0.053 0.000 1.182 86 Y HN 0.427 nan 8.280 nan 0.000 0.502 87 L N 6.317 127.114 121.223 -0.711 0.000 2.415 87 L HA 0.399 4.752 4.340 0.022 0.000 0.268 87 L C 0.727 177.123 176.870 -0.790 0.000 0.984 87 L CA -0.418 54.079 54.840 -0.571 0.000 0.853 87 L CB 1.954 43.849 42.059 -0.273 0.000 1.215 87 L HN 0.940 nan 8.230 nan 0.000 0.419 88 G N 0.974 109.349 108.800 -0.708 0.000 3.284 88 G HA2 0.122 4.095 3.960 0.022 0.000 0.236 88 G HA3 0.122 4.095 3.960 0.022 0.000 0.236 88 G C 1.067 175.881 174.900 -0.143 0.000 1.158 88 G CA 0.514 45.363 45.100 -0.418 0.000 0.774 88 G HN 0.768 nan 8.290 nan 0.000 0.545 89 G N -0.347 108.360 108.800 -0.155 0.000 2.777 89 G HA2 0.442 4.415 3.960 0.022 0.000 0.211 89 G HA3 0.442 4.415 3.960 0.022 0.000 0.211 89 G C 0.936 175.781 174.900 -0.093 0.000 1.149 89 G CA 0.568 45.621 45.100 -0.078 0.000 0.785 89 G HN 1.221 nan 8.290 nan 0.000 0.536 90 G N -0.430 108.288 108.800 -0.136 0.000 2.712 90 G HA2 0.199 4.172 3.960 0.022 0.000 0.683 90 G HA3 0.199 4.172 3.960 0.022 0.000 0.683 90 G C 0.110 174.891 174.900 -0.199 0.000 1.320 90 G CA -0.065 44.920 45.100 -0.191 0.000 0.847 90 G HN 1.341 nan 8.290 nan 0.000 0.553 91 S N -0.183 115.387 115.700 -0.216 0.000 2.632 91 S HA 0.721 5.204 4.470 0.022 0.000 0.267 91 S C 1.837 176.318 174.600 -0.199 0.000 1.276 91 S CA 0.578 58.669 58.200 -0.182 0.000 0.998 91 S CB 1.630 64.735 63.200 -0.158 0.000 0.953 91 S HN 2.374 nan 8.310 nan 0.000 0.547 92 A N 0.953 123.681 122.820 -0.153 0.000 1.978 92 A HA -0.062 4.271 4.320 0.022 0.000 0.220 92 A C 1.998 179.491 177.584 -0.151 0.000 1.170 92 A CA 1.619 53.574 52.037 -0.137 0.000 0.636 92 A CB -1.005 17.933 19.000 -0.102 0.000 0.810 92 A HN 0.930 nan 8.150 nan 0.000 0.448 93 L N 0.098 121.232 121.223 -0.148 0.000 2.056 93 L HA -0.147 4.206 4.340 0.022 0.000 0.207 93 L C 1.660 178.413 176.870 -0.194 0.000 1.078 93 L CA 2.427 57.187 54.840 -0.134 0.000 0.749 93 L CB -0.674 41.323 42.059 -0.102 0.000 0.901 93 L HN 0.337 nan 8.230 nan 0.000 0.433 94 D N -0.199 120.035 120.400 -0.276 0.000 2.116 94 D HA -0.226 4.427 4.640 0.022 0.000 0.193 94 D C 2.231 178.195 176.300 -0.560 0.000 0.998 94 D CA 1.870 55.579 54.000 -0.485 0.000 0.836 94 D CB -0.300 40.046 40.800 -0.758 0.000 0.951 94 D HN 0.396 nan 8.370 nan 0.000 0.449 95 L N 0.180 121.149 121.223 -0.424 0.000 2.362 95 L HA -0.059 4.294 4.340 0.022 0.000 0.219 95 L C 2.318 179.077 176.870 -0.184 0.000 1.134 95 L CA 0.255 54.934 54.840 -0.268 0.000 0.807 95 L CB -0.275 41.677 42.059 -0.178 0.000 0.927 95 L HN 0.012 nan 8.230 nan 0.000 0.447 96 L N -0.651 120.458 121.223 -0.190 0.000 2.395 96 L HA -0.093 4.261 4.340 0.022 0.000 0.218 96 L C 2.422 179.150 176.870 -0.238 0.000 1.130 96 L CA 0.574 55.315 54.840 -0.166 0.000 0.826 96 L CB -0.365 41.619 42.059 -0.125 0.000 0.941 96 L HN 0.263 nan 8.230 nan 0.000 0.451 97 E N 0.529 120.529 120.200 -0.335 0.000 2.085 97 E HA -0.219 4.145 4.350 0.022 0.000 0.194 97 E C -0.396 175.683 176.600 -0.868 0.000 0.994 97 E CA 1.392 57.452 56.400 -0.567 0.000 0.801 97 E CB -0.900 28.368 29.700 -0.719 0.000 0.743 97 E HN 0.484 nan 8.360 nan 0.000 0.453 98 P HA -0.014 nan 4.420 nan 0.000 0.221 98 P C 0.248 177.375 177.300 -0.288 0.000 1.150 98 P CA 1.208 63.846 63.100 -0.771 0.000 0.800 98 P CB 0.308 31.794 31.700 -0.356 0.000 0.787 99 G N -2.234 106.439 108.800 -0.211 0.000 2.341 99 G HA2 0.234 4.207 3.960 0.022 0.000 0.293 99 G HA3 0.234 4.207 3.960 0.022 0.000 0.293 99 G C -3.319 171.535 174.900 -0.076 0.000 1.298 99 G CA -0.898 44.141 45.100 -0.101 0.000 0.868 99 G HN -0.328 nan 8.290 nan 0.000 0.540 100 P HA 0.484 nan 4.420 nan 0.000 0.269 100 P C -0.220 177.074 177.300 -0.011 0.000 1.209 100 P CA -0.424 62.667 63.100 -0.015 0.000 0.776 100 P CB 0.538 32.245 31.700 0.011 0.000 0.876 101 L N 2.863 124.083 121.223 -0.005 0.000 2.453 101 L HA 0.227 4.580 4.340 0.022 0.000 0.261 101 L C 0.898 177.788 176.870 0.033 0.000 1.179 101 L CA 0.220 55.062 54.840 0.004 0.000 0.813 101 L CB -0.261 41.795 42.059 -0.006 0.000 1.110 101 L HN 0.472 nan 8.230 nan 0.000 0.466 102 D N -0.787 119.631 120.400 0.030 0.000 2.432 102 D HA 0.157 4.811 4.640 0.022 0.000 0.258 102 D C 0.530 176.874 176.300 0.073 0.000 1.146 102 D CA -0.442 53.587 54.000 0.048 0.000 1.015 102 D CB 0.470 41.282 40.800 0.021 0.000 1.107 102 D HN 0.545 nan 8.370 nan 0.000 0.529 103 E N -0.657 119.609 120.200 0.109 0.000 2.153 103 E HA -0.142 4.221 4.350 0.022 0.000 0.194 103 E C 1.638 178.277 176.600 0.065 0.000 0.988 103 E CA 1.304 57.813 56.400 0.181 0.000 0.811 103 E CB -0.194 29.673 29.700 0.278 0.000 0.746 103 E HN 0.533 nan 8.360 nan 0.000 0.466 104 T N 1.471 116.022 114.554 -0.005 0.000 2.652 104 T HA -0.211 4.153 4.350 0.022 0.000 0.267 104 T C 1.893 176.573 174.700 -0.032 0.000 1.039 104 T CA 1.371 63.438 62.100 -0.054 0.000 1.153 104 T CB -0.218 68.626 68.868 -0.040 0.000 0.863 104 T HN 0.201 nan 8.240 nan 0.000 0.428 105 Q N 0.205 120.006 119.800 0.001 0.000 2.061 105 Q HA -0.061 4.292 4.340 0.022 0.000 0.204 105 Q C 2.385 178.386 176.000 0.002 0.000 0.984 105 Q CA 1.394 57.201 55.803 0.007 0.000 0.846 105 Q CB -0.442 28.301 28.738 0.009 0.000 0.902 105 Q HN 0.525 nan 8.270 nan 0.000 0.421 106 I N 0.550 121.138 120.570 0.030 0.000 2.127 106 I HA -0.325 3.858 4.170 0.022 0.000 0.241 106 I C 2.449 178.595 176.117 0.047 0.000 1.075 106 I CA 1.161 62.491 61.300 0.050 0.000 1.334 106 I CB -0.491 37.569 38.000 0.100 0.000 1.040 106 I HN 0.196 nan 8.210 nan 0.000 0.405 107 A N 0.276 123.094 122.820 -0.004 0.000 1.902 107 A HA -0.201 4.133 4.320 0.022 0.000 0.217 107 A C 2.382 179.877 177.584 -0.149 0.000 1.181 107 A CA 2.466 54.365 52.037 -0.231 0.000 0.623 107 A CB -1.118 17.445 19.000 -0.729 0.000 0.818 107 A HN 0.422 nan 8.150 nan 0.000 0.443 108 T N 0.367 114.862 114.554 -0.097 0.000 2.708 108 T HA -0.100 4.263 4.350 0.022 0.000 0.266 108 T C 1.819 176.495 174.700 -0.041 0.000 1.037 108 T CA 1.544 63.611 62.100 -0.055 0.000 1.146 108 T CB -0.413 68.447 68.868 -0.013 0.000 0.865 108 T HN 0.423 nan 8.240 nan 0.000 0.435 109 I N 0.723 121.272 120.570 -0.036 0.000 2.142 109 I HA -0.145 4.038 4.170 0.022 0.000 0.240 109 I C 2.358 178.449 176.117 -0.044 0.000 1.078 109 I CA 1.223 62.501 61.300 -0.036 0.000 1.343 109 I CB -0.445 37.532 38.000 -0.038 0.000 1.046 109 I HN 0.183 nan 8.210 nan 0.000 0.405 110 L N 0.227 121.418 121.223 -0.053 0.000 2.013 110 L HA -0.270 4.083 4.340 0.022 0.000 0.212 110 L C 2.816 179.669 176.870 -0.027 0.000 1.073 110 L CA 1.480 56.290 54.840 -0.050 0.000 0.753 110 L CB -0.652 41.326 42.059 -0.134 0.000 0.890 110 L HN 0.261 nan 8.230 nan 0.000 0.432 111 R N 0.045 120.517 120.500 -0.048 0.000 2.083 111 R HA -0.187 4.167 4.340 0.022 0.000 0.237 111 R C 2.218 178.466 176.300 -0.087 0.000 1.137 111 R CA 1.585 57.657 56.100 -0.047 0.000 0.951 111 R CB -0.042 30.224 30.300 -0.057 0.000 0.851 111 R HN 0.324 nan 8.270 nan 0.000 0.434 112 E N 0.596 120.749 120.200 -0.079 0.000 2.110 112 E HA -0.176 4.187 4.350 0.022 0.000 0.193 112 E C 2.090 178.607 176.600 -0.140 0.000 0.988 112 E CA 1.135 57.471 56.400 -0.107 0.000 0.804 112 E CB -0.246 29.458 29.700 0.006 0.000 0.745 112 E HN 0.481 nan 8.360 nan 0.000 0.458 113 I N 0.851 121.372 120.570 -0.082 0.000 2.286 113 I HA -0.270 3.914 4.170 0.022 0.000 0.248 113 I C 2.455 178.510 176.117 -0.102 0.000 1.115 113 I CA 0.843 62.095 61.300 -0.081 0.000 1.392 113 I CB -0.265 37.699 38.000 -0.060 0.000 1.065 113 I HN 0.031 nan 8.210 nan 0.000 0.418 114 L N 0.382 121.556 121.223 -0.083 0.000 2.083 114 L HA -0.212 4.141 4.340 0.022 0.000 0.209 114 L C 2.560 179.336 176.870 -0.156 0.000 1.083 114 L CA 1.490 56.288 54.840 -0.070 0.000 0.752 114 L CB -0.440 41.624 42.059 0.009 0.000 0.899 114 L HN 0.158 nan 8.230 nan 0.000 0.433 115 K N -0.243 119.979 120.400 -0.298 0.000 2.026 115 K HA -0.135 4.198 4.320 0.022 0.000 0.208 115 K C 2.127 178.496 176.600 -0.386 0.000 1.048 115 K CA 1.355 57.328 56.287 -0.523 0.000 0.929 115 K CB -0.569 31.211 32.500 -1.200 0.000 0.713 115 K HN 0.395 nan 8.250 nan 0.000 0.439 116 G N 1.437 110.067 108.800 -0.284 0.000 2.446 116 G HA2 -0.237 3.736 3.960 0.022 0.000 0.217 116 G HA3 -0.237 3.736 3.960 0.022 0.000 0.217 116 G C 1.492 176.386 174.900 -0.009 0.000 1.168 116 G CA 0.687 45.789 45.100 0.003 0.000 0.771 116 G HN 0.090 nan 8.290 nan 0.000 0.551 117 L N 0.340 121.474 121.223 -0.148 0.000 2.046 117 L HA -0.075 4.278 4.340 0.022 0.000 0.208 117 L C 2.605 179.221 176.870 -0.423 0.000 1.077 117 L CA 1.421 56.030 54.840 -0.385 0.000 0.747 117 L CB -0.427 41.416 42.059 -0.360 0.000 0.896 117 L HN 0.194 nan 8.230 nan 0.000 0.432 118 D N -0.459 119.840 120.400 -0.167 0.000 2.123 118 D HA -0.291 4.363 4.640 0.022 0.000 0.196 118 D C 2.054 178.363 176.300 0.014 0.000 0.992 118 D CA 1.445 55.418 54.000 -0.045 0.000 0.833 118 D CB -0.131 40.660 40.800 -0.016 0.000 0.954 118 D HN 0.351 nan 8.370 nan 0.000 0.455 119 Y N 0.705 120.980 120.300 -0.042 0.000 2.114 119 Y HA -0.139 4.423 4.550 0.020 0.000 0.284 119 Y C 2.204 178.120 175.900 0.026 0.000 1.143 119 Y CA 1.654 59.770 58.100 0.027 0.000 1.135 119 Y CB -0.430 38.087 38.460 0.094 0.000 0.980 119 Y HN 0.001 nan 8.280 nan 0.000 0.499 120 L N -0.630 120.596 121.223 0.005 0.000 2.046 120 L HA -0.261 4.092 4.340 0.022 0.000 0.208 120 L C 2.427 179.303 176.870 0.011 0.000 1.077 120 L CA 1.885 56.706 54.840 -0.031 0.000 0.747 120 L CB -0.783 41.331 42.059 0.091 0.000 0.896 120 L HN 0.389 nan 8.230 nan 0.000 0.432 121 H N -1.242 117.815 119.070 -0.022 0.000 2.423 121 H HA -0.117 4.451 4.556 0.020 0.000 0.297 121 H C 2.512 177.806 175.328 -0.056 0.000 1.075 121 H CA 1.033 57.069 56.048 -0.020 0.000 1.342 121 H CB 0.128 29.897 29.762 0.011 0.000 1.395 121 H HN 0.401 nan 8.280 nan 0.000 0.530 122 S N 0.635 116.345 115.700 0.018 0.000 2.453 122 S HA -0.088 4.395 4.470 0.022 0.000 0.231 122 S C 1.440 175.974 174.600 -0.111 0.000 1.005 122 S CA 0.778 58.951 58.200 -0.045 0.000 0.949 122 S CB 0.179 63.346 63.200 -0.056 0.000 0.774 122 S HN 0.326 nan 8.310 nan 0.000 0.510 123 E N 0.779 120.864 120.200 -0.192 0.000 2.437 123 E HA 0.150 4.514 4.350 0.022 0.000 0.195 123 E C -0.103 176.444 176.600 -0.089 0.000 1.029 123 E CA -0.146 56.136 56.400 -0.197 0.000 0.948 123 E CB 0.280 29.753 29.700 -0.378 0.000 1.082 123 E HN 0.403 nan 8.360 nan 0.000 0.456 124 K N 0.387 120.763 120.400 -0.040 0.000 3.130 124 K HA -0.159 4.174 4.320 0.022 0.000 0.282 124 K C 0.278 176.882 176.600 0.007 0.000 1.145 124 K CA 1.090 57.369 56.287 -0.014 0.000 0.831 124 K CB -1.506 30.979 32.500 -0.025 0.000 1.226 124 K HN 0.220 nan 8.250 nan 0.000 0.478 125 K N -0.477 119.945 120.400 0.036 0.000 2.098 125 K HA 0.637 4.971 4.320 0.022 0.000 0.258 125 K C 0.475 177.173 176.600 0.164 0.000 0.973 125 K CA -0.660 55.669 56.287 0.069 0.000 0.898 125 K CB 1.291 33.824 32.500 0.056 0.000 1.057 125 K HN 0.240 nan 8.250 nan 0.000 0.447 126 I N 1.737 122.394 120.570 0.144 0.000 2.466 126 I HA 0.109 4.292 4.170 0.022 0.000 0.289 126 I C 1.431 177.660 176.117 0.186 0.000 1.026 126 I CA -0.642 60.783 61.300 0.208 0.000 1.078 126 I CB 1.818 39.922 38.000 0.173 0.000 1.249 126 I HN 0.681 nan 8.210 nan 0.000 0.429 127 H N 6.824 125.981 119.070 0.144 0.000 2.299 127 H HA 0.012 4.586 4.556 0.030 0.000 0.302 127 H C 0.966 176.322 175.328 0.048 0.000 1.078 127 H CA 2.085 58.178 56.048 0.076 0.000 1.323 127 H CB 0.470 30.264 29.762 0.053 0.000 1.381 127 H HN 0.636 nan 8.280 nan 0.000 0.498 128 R N -0.824 119.816 120.500 0.234 0.000 3.922 128 R HA -0.173 4.181 4.340 0.022 0.000 0.447 128 R C -0.429 175.941 176.300 0.118 0.000 1.035 128 R CA 1.202 57.367 56.100 0.109 0.000 1.289 128 R CB -1.537 28.794 30.300 0.050 0.000 1.906 128 R HN 0.311 nan 8.270 nan 0.000 0.540 129 D N 0.360 120.956 120.400 0.327 0.000 2.952 129 D HA 0.206 4.859 4.640 0.022 0.000 0.373 129 D C -0.394 175.934 176.300 0.047 0.000 1.360 129 D CA -0.273 53.828 54.000 0.168 0.000 0.788 129 D CB 0.330 41.182 40.800 0.086 0.000 1.192 129 D HN 0.059 nan 8.370 nan 0.000 0.462 130 I N 2.446 122.978 120.570 -0.063 0.000 2.517 130 I HA 0.142 4.325 4.170 0.022 0.000 0.285 130 I C 0.625 176.552 176.117 -0.318 0.000 1.106 130 I CA 0.518 61.658 61.300 -0.266 0.000 1.402 130 I CB -0.178 37.722 38.000 -0.167 0.000 1.399 130 I HN 0.214 nan 8.210 nan 0.000 0.535 131 K N 3.882 124.024 120.400 -0.430 0.000 2.660 131 K HA 0.524 4.857 4.320 0.022 0.000 0.285 131 K C -0.123 176.264 176.600 -0.356 0.000 0.997 131 K CA -0.573 55.310 56.287 -0.673 0.000 0.861 131 K CB 0.808 32.328 32.500 -1.635 0.000 1.469 131 K HN 0.233 nan 8.250 nan 0.000 0.395 132 A N 1.228 123.933 122.820 -0.191 0.000 1.978 132 A HA -0.125 4.208 4.320 0.022 0.000 0.220 132 A C 2.192 179.679 177.584 -0.160 0.000 1.170 132 A CA 2.328 54.292 52.037 -0.122 0.000 0.636 132 A CB -1.014 17.961 19.000 -0.041 0.000 0.810 132 A HN 0.879 nan 8.150 nan 0.000 0.448 133 A N -0.218 122.479 122.820 -0.206 0.000 2.070 133 A HA -0.132 4.202 4.320 0.022 0.000 0.220 133 A C 1.498 178.985 177.584 -0.161 0.000 1.159 133 A CA 1.566 53.496 52.037 -0.179 0.000 0.656 133 A CB -0.371 18.515 19.000 -0.191 0.000 0.800 133 A HN 0.516 nan 8.150 nan 0.000 0.453 134 N N -0.536 118.052 118.700 -0.185 0.000 2.235 134 N HA 0.185 4.939 4.740 0.022 0.000 0.209 134 N C -0.792 174.644 175.510 -0.123 0.000 1.122 134 N CA 0.227 53.201 53.050 -0.127 0.000 0.845 134 N CB 0.980 39.409 38.487 -0.097 0.000 1.004 134 N HN 0.154 nan 8.380 nan 0.000 0.499 135 V N 2.230 122.065 119.914 -0.132 0.000 2.350 135 V HA 0.405 4.538 4.120 0.022 0.000 0.285 135 V C -0.094 175.938 176.094 -0.102 0.000 1.014 135 V CA -0.614 61.620 62.300 -0.111 0.000 0.831 135 V CB 1.690 33.446 31.823 -0.111 0.000 1.000 135 V HN 0.010 nan 8.190 nan 0.000 0.433 136 L N 5.779 126.949 121.223 -0.088 0.000 2.334 136 L HA 0.659 5.013 4.340 0.022 0.000 0.276 136 L C -0.925 175.890 176.870 -0.092 0.000 1.014 136 L CA -0.762 54.018 54.840 -0.101 0.000 0.815 136 L CB 1.971 43.969 42.059 -0.102 0.000 1.268 136 L HN 0.389 nan 8.230 nan 0.000 0.428 137 L N 1.540 122.698 121.223 -0.108 0.000 2.334 137 L HA 0.436 4.790 4.340 0.022 0.000 0.276 137 L C 0.463 177.262 176.870 -0.117 0.000 1.014 137 L CA -0.032 54.755 54.840 -0.089 0.000 0.815 137 L CB 1.996 44.012 42.059 -0.073 0.000 1.268 137 L HN 0.702 nan 8.230 nan 0.000 0.428 138 S N 0.650 116.292 115.700 -0.096 0.000 2.608 138 S HA 0.122 4.605 4.470 0.022 0.000 0.261 138 S C 1.046 175.572 174.600 -0.123 0.000 1.314 138 S CA 0.107 58.230 58.200 -0.127 0.000 0.992 138 S CB 0.516 63.665 63.200 -0.086 0.000 0.935 138 S HN 0.785 nan 8.310 nan 0.000 0.564 139 E N 0.127 120.209 120.200 -0.195 0.000 2.265 139 E HA -0.245 4.118 4.350 0.022 0.000 0.196 139 E C 1.171 177.712 176.600 -0.099 0.000 0.996 139 E CA 1.656 57.957 56.400 -0.166 0.000 0.832 139 E CB -0.710 28.864 29.700 -0.210 0.000 0.756 139 E HN 0.937 nan 8.360 nan 0.000 0.491 140 H N -0.497 118.580 119.070 0.012 0.000 2.553 140 H HA 0.254 4.824 4.556 0.023 0.000 0.265 140 H C 1.053 176.379 175.328 -0.004 0.000 0.964 140 H CA -0.056 55.996 56.048 0.006 0.000 1.156 140 H CB 1.074 30.836 29.762 -0.000 0.000 1.411 140 H HN 0.415 nan 8.280 nan 0.000 0.558 141 G N 1.093 109.941 108.800 0.079 0.000 2.163 141 G HA2 -0.248 3.726 3.960 0.022 0.000 0.213 141 G HA3 -0.248 3.726 3.960 0.022 0.000 0.213 141 G C -0.235 174.682 174.900 0.028 0.000 0.991 141 G CA -0.385 44.740 45.100 0.042 0.000 0.653 141 G HN 0.406 nan 8.290 nan 0.000 0.518 142 E N 0.244 120.464 120.200 0.035 0.000 2.376 142 E HA 0.400 4.764 4.350 0.022 0.000 0.266 142 E C 0.229 176.834 176.600 0.008 0.000 1.009 142 E CA -0.059 56.356 56.400 0.024 0.000 0.902 142 E CB 1.608 31.319 29.700 0.018 0.000 0.972 142 E HN 0.155 nan 8.360 nan 0.000 0.439 143 V N 4.719 124.653 119.914 0.033 0.000 2.370 143 V HA 0.279 4.412 4.120 0.022 0.000 0.283 143 V C -0.046 176.081 176.094 0.055 0.000 1.023 143 V CA -0.545 61.768 62.300 0.023 0.000 0.857 143 V CB 0.873 32.707 31.823 0.018 0.000 0.985 143 V HN 0.596 nan 8.190 nan 0.000 0.443 144 K N 5.086 125.493 120.400 0.012 0.000 2.435 144 K HA 0.685 5.018 4.320 0.022 0.000 0.251 144 K C -1.371 175.226 176.600 -0.005 0.000 0.954 144 K CA -0.954 55.346 56.287 0.022 0.000 0.820 144 K CB 2.606 35.098 32.500 -0.013 0.000 1.292 144 K HN 0.365 nan 8.250 nan 0.000 0.436 145 L N 1.736 122.968 121.223 0.015 0.000 2.349 145 L HA 0.491 4.845 4.340 0.022 0.000 0.275 145 L C 0.112 177.015 176.870 0.056 0.000 1.115 145 L CA -0.383 54.462 54.840 0.008 0.000 0.820 145 L CB 1.152 43.229 42.059 0.029 0.000 1.135 145 L HN 0.815 nan 8.230 nan 0.000 0.445 146 A N 1.638 124.504 122.820 0.077 0.000 2.437 146 A HA 0.643 4.977 4.320 0.022 0.000 0.292 146 A C -0.913 176.764 177.584 0.155 0.000 1.173 146 A CA -0.492 51.592 52.037 0.078 0.000 0.785 146 A CB 1.089 20.090 19.000 0.003 0.000 1.351 146 A HN 0.760 nan 8.150 nan 0.000 0.431 147 D N -0.084 120.340 120.400 0.040 0.000 3.437 147 D HA -0.100 4.553 4.640 0.022 0.000 0.243 147 D C 0.365 176.588 176.300 -0.129 0.000 1.104 147 D CA 1.695 55.685 54.000 -0.016 0.000 1.009 147 D CB -2.090 38.709 40.800 -0.003 0.000 0.937 147 D HN 1.804 nan 8.370 nan 0.000 0.417 165 V N 5.062 124.916 119.914 -0.100 0.000 3.048 165 V HA 1.004 5.137 4.120 0.022 0.000 0.303 165 V C -0.371 175.627 176.094 -0.160 0.000 1.214 165 V CA 0.479 62.752 62.300 -0.044 0.000 0.984 165 V CB 1.695 33.544 31.823 0.044 0.000 1.054 165 V HN 1.431 nan 8.190 nan 0.000 0.430 166 G N 3.455 112.205 108.800 -0.085 0.000 2.302 166 G HA2 0.293 4.266 3.960 0.022 0.000 0.264 166 G HA3 0.293 4.266 3.960 0.022 0.000 0.264 166 G C -0.720 174.181 174.900 0.002 0.000 1.335 166 G CA 0.059 45.123 45.100 -0.060 0.000 0.982 166 G HN 1.077 nan 8.290 nan 0.000 0.473 167 T N 2.783 117.382 114.554 0.075 0.000 2.840 167 T HA 0.594 4.958 4.350 0.022 0.000 0.287 167 T C -1.362 173.519 174.700 0.303 0.000 0.991 167 T CA -0.723 61.503 62.100 0.211 0.000 0.964 167 T CB 2.685 71.698 68.868 0.242 0.000 0.954 167 T HN 0.387 nan 8.240 nan 0.000 0.438 168 P HA -0.197 nan 4.420 nan 0.000 0.215 168 P C 1.283 178.532 177.300 -0.086 0.000 1.163 168 P CA 1.594 64.638 63.100 -0.092 0.000 0.894 168 P CB -0.100 31.419 31.700 -0.301 0.000 0.791 169 F N -1.774 118.231 119.950 0.092 0.000 2.192 169 F HA -0.144 4.395 4.527 0.021 0.000 0.301 169 F C 2.515 178.205 175.800 -0.184 0.000 1.079 169 F CA 1.019 58.916 58.000 -0.172 0.000 1.303 169 F CB -1.212 37.423 39.000 -0.609 0.000 1.024 169 F HN 0.034 nan 8.300 nan 0.000 0.494 170 W N -0.966 120.469 121.300 0.226 0.000 3.177 170 W HA 0.280 4.954 4.660 0.025 0.000 0.309 170 W C 0.414 177.047 176.519 0.191 0.000 1.224 170 W CA -0.301 57.161 57.345 0.194 0.000 1.718 170 W CB -0.273 29.261 29.460 0.123 0.000 1.078 170 W HN -0.072 nan 8.180 nan 0.000 0.618 171 M N 0.891 120.639 119.600 0.246 0.000 2.228 171 M HA 0.254 4.747 4.480 0.022 0.000 0.351 171 M C 0.746 176.921 176.300 -0.210 0.000 1.233 171 M CA 0.002 55.291 55.300 -0.018 0.000 1.129 171 M CB 0.849 33.329 32.600 -0.200 0.000 1.604 171 M HN -0.234 nan 8.290 nan 0.000 0.457 172 A N 5.748 128.321 122.820 -0.412 0.000 2.445 172 A HA 0.277 4.610 4.320 0.022 0.000 0.242 172 A C -1.577 175.542 177.584 -0.775 0.000 1.075 172 A CA -1.248 50.223 52.037 -0.943 0.000 0.777 172 A CB -0.411 18.256 19.000 -0.554 0.000 1.013 172 A HN 0.653 nan 8.150 nan 0.000 0.493 173 P HA -0.218 nan 4.420 nan 0.000 0.216 173 P C 1.180 178.292 177.300 -0.313 0.000 1.150 173 P CA 1.666 64.454 63.100 -0.520 0.000 0.837 173 P CB 0.017 31.417 31.700 -0.500 0.000 0.786 174 E N 0.410 120.431 120.200 -0.299 0.000 2.153 174 E HA -0.093 4.270 4.350 0.022 0.000 0.194 174 E C 1.879 178.417 176.600 -0.104 0.000 0.988 174 E CA 1.175 57.488 56.400 -0.145 0.000 0.811 174 E CB -1.468 28.182 29.700 -0.083 0.000 0.746 174 E HN 0.096 nan 8.360 nan 0.000 0.466 175 V N 1.739 121.481 119.914 -0.287 0.000 2.307 175 V HA -0.215 3.918 4.120 0.022 0.000 0.245 175 V C 2.663 178.617 176.094 -0.234 0.000 1.045 175 V CA 1.612 63.691 62.300 -0.369 0.000 1.024 175 V CB -0.493 30.928 31.823 -0.669 0.000 0.651 175 V HN 0.158 nan 8.190 nan 0.000 0.449 176 I N -0.274 120.152 120.570 -0.239 0.000 2.226 176 I HA -0.241 3.942 4.170 0.022 0.000 0.245 176 I C 2.283 178.521 176.117 0.202 0.000 1.100 176 I CA 1.593 62.875 61.300 -0.029 0.000 1.374 176 I CB -0.334 37.644 38.000 -0.037 0.000 1.057 176 I HN 0.221 nan 8.210 nan 0.000 0.413 177 K N 0.956 121.397 120.400 0.068 0.000 2.555 177 K HA -0.029 4.304 4.320 0.022 0.000 0.193 177 K C 1.182 177.849 176.600 0.111 0.000 1.032 177 K CA 0.783 57.115 56.287 0.076 0.000 1.004 177 K CB -0.200 32.309 32.500 0.016 0.000 0.804 177 K HN 0.428 nan 8.250 nan 0.000 0.496 178 Q N 0.124 120.033 119.800 0.181 0.000 2.450 178 Q HA -0.243 4.110 4.340 0.022 0.000 0.255 178 Q C 0.439 176.515 176.000 0.126 0.000 1.003 178 Q CA 1.436 57.357 55.803 0.196 0.000 1.097 178 Q CB -2.952 25.894 28.738 0.180 0.000 1.544 178 Q HN 0.464 nan 8.270 nan 0.000 0.531 179 S N -0.807 114.956 115.700 0.106 0.000 2.617 179 S HA 0.756 5.239 4.470 0.022 0.000 0.259 179 S C 0.838 175.492 174.600 0.090 0.000 1.301 179 S CA 0.400 58.641 58.200 0.069 0.000 0.984 179 S CB 0.993 64.215 63.200 0.036 0.000 0.954 179 S HN 2.148 nan 8.310 nan 0.000 0.572 180 A N 1.898 124.728 122.820 0.016 0.000 2.477 180 A HA 0.542 4.876 4.320 0.022 0.000 0.246 180 A C -0.455 177.143 177.584 0.024 0.000 1.078 180 A CA -0.101 51.904 52.037 -0.053 0.000 0.770 180 A CB -0.700 18.259 19.000 -0.069 0.000 1.011 180 A HN 1.124 nan 8.150 nan 0.000 0.494 181 Y N 0.136 120.404 120.300 -0.053 0.000 2.655 181 Y HA 0.740 5.299 4.550 0.014 0.000 0.336 181 Y C -0.536 175.327 175.900 -0.062 0.000 1.154 181 Y CA -0.885 57.177 58.100 -0.064 0.000 1.055 181 Y CB 1.263 39.679 38.460 -0.072 0.000 1.295 181 Y HN 0.655 nan 8.280 nan 0.000 0.465 182 D N -0.686 119.832 120.400 0.197 0.000 3.224 182 D HA 0.193 4.846 4.640 0.022 0.000 0.268 182 D C 0.857 177.208 176.300 0.086 0.000 1.310 182 D CA 0.080 54.130 54.000 0.083 0.000 1.035 182 D CB 0.056 40.839 40.800 -0.029 0.000 1.293 182 D HN 0.577 nan 8.370 nan 0.000 0.630 183 S N -1.107 114.525 115.700 -0.113 0.000 2.469 183 S HA -0.106 4.378 4.470 0.022 0.000 0.238 183 S C 1.384 175.826 174.600 -0.263 0.000 0.998 183 S CA 0.433 58.403 58.200 -0.384 0.000 0.957 183 S CB -0.406 62.227 63.200 -0.944 0.000 0.764 183 S HN 0.309 nan 8.310 nan 0.000 0.514 184 K N 1.786 122.128 120.400 -0.097 0.000 2.211 184 K HA 0.185 4.518 4.320 0.022 0.000 0.203 184 K C 2.327 178.958 176.600 0.051 0.000 1.050 184 K CA 1.069 57.352 56.287 -0.006 0.000 0.945 184 K CB -1.027 31.478 32.500 0.008 0.000 0.732 184 K HN 0.538 nan 8.250 nan 0.000 0.451 185 A N 1.867 124.701 122.820 0.024 0.000 1.940 185 A HA -0.201 4.132 4.320 0.022 0.000 0.219 185 A C 1.713 179.343 177.584 0.076 0.000 1.176 185 A CA 1.896 53.917 52.037 -0.027 0.000 0.631 185 A CB -0.335 18.510 19.000 -0.259 0.000 0.814 185 A HN 0.183 nan 8.150 nan 0.000 0.446 186 D N -0.064 120.403 120.400 0.111 0.000 2.178 186 D HA -0.103 4.550 4.640 0.022 0.000 0.202 186 D C 1.867 178.278 176.300 0.184 0.000 0.974 186 D CA 0.824 54.935 54.000 0.185 0.000 0.841 186 D CB -0.185 40.817 40.800 0.337 0.000 0.953 186 D HN 0.385 nan 8.370 nan 0.000 0.478 187 I N 0.179 120.853 120.570 0.173 0.000 2.252 187 I HA -0.213 3.970 4.170 0.022 0.000 0.245 187 I C 2.417 178.600 176.117 0.110 0.000 1.102 187 I CA 0.700 62.072 61.300 0.121 0.000 1.385 187 I CB -1.104 36.945 38.000 0.082 0.000 1.064 187 I HN 0.276 nan 8.210 nan 0.000 0.414 188 W N 2.444 123.740 121.300 -0.006 0.000 2.335 188 W HA -0.234 4.439 4.660 0.022 0.000 0.311 188 W C 2.562 179.097 176.519 0.026 0.000 1.213 188 W CA 1.940 59.280 57.345 -0.009 0.000 1.274 188 W CB -0.465 28.980 29.460 -0.025 0.000 1.148 188 W HN 0.090 nan 8.180 nan 0.000 0.498 189 S N 1.282 117.190 115.700 0.347 0.000 2.383 189 S HA -0.239 4.244 4.470 0.022 0.000 0.229 189 S C 1.729 176.430 174.600 0.168 0.000 1.030 189 S CA 1.552 59.928 58.200 0.294 0.000 1.002 189 S CB -0.802 62.545 63.200 0.245 0.000 0.829 189 S HN 0.275 nan 8.310 nan 0.000 0.467 190 L N 1.997 123.278 121.223 0.097 0.000 2.042 190 L HA -0.028 4.326 4.340 0.022 0.000 0.210 190 L C 2.275 179.171 176.870 0.045 0.000 1.076 190 L CA 2.045 56.928 54.840 0.072 0.000 0.749 190 L CB -1.268 40.837 42.059 0.076 0.000 0.893 190 L HN 0.310 nan 8.230 nan 0.000 0.432 191 G N -0.276 108.480 108.800 -0.074 0.000 2.422 191 G HA2 -0.209 3.764 3.960 0.022 0.000 0.218 191 G HA3 -0.209 3.764 3.960 0.022 0.000 0.218 191 G C 1.497 176.273 174.900 -0.207 0.000 1.146 191 G CA 0.931 45.925 45.100 -0.176 0.000 0.769 191 G HN 0.376 nan 8.290 nan 0.000 0.547 192 I N 1.419 121.864 120.570 -0.208 0.000 2.353 192 I HA -0.084 4.099 4.170 0.022 0.000 0.248 192 I C 2.839 178.944 176.117 -0.022 0.000 1.119 192 I CA 1.301 62.495 61.300 -0.177 0.000 1.417 192 I CB -1.514 36.407 38.000 -0.131 0.000 1.078 192 I HN 0.098 nan 8.210 nan 0.000 0.421 193 T N 1.534 116.181 114.554 0.156 0.000 2.788 193 T HA -0.107 4.256 4.350 0.022 0.000 0.268 193 T C 2.097 176.810 174.700 0.021 0.000 1.044 193 T CA 1.471 63.678 62.100 0.177 0.000 1.139 193 T CB -0.259 68.692 68.868 0.137 0.000 0.867 193 T HN 0.440 nan 8.240 nan 0.000 0.454 194 A N 1.187 123.990 122.820 -0.029 0.000 1.908 194 A HA -0.054 4.279 4.320 0.022 0.000 0.218 194 A C 2.281 179.743 177.584 -0.203 0.000 1.181 194 A CA 1.278 53.242 52.037 -0.122 0.000 0.627 194 A CB -0.790 18.152 19.000 -0.097 0.000 0.818 194 A HN 0.529 nan 8.150 nan 0.000 0.445 195 I N -0.782 119.667 120.570 -0.202 0.000 2.179 195 I HA -0.262 3.922 4.170 0.022 0.000 0.242 195 I C 2.591 178.589 176.117 -0.198 0.000 1.088 195 I CA 1.789 62.940 61.300 -0.248 0.000 1.357 195 I CB -0.359 37.489 38.000 -0.253 0.000 1.051 195 I HN 0.540 nan 8.210 nan 0.000 0.409 196 E N 1.368 121.495 120.200 -0.122 0.000 2.085 196 E HA -0.241 4.122 4.350 0.022 0.000 0.194 196 E C 2.351 178.911 176.600 -0.067 0.000 0.994 196 E CA 1.344 57.708 56.400 -0.059 0.000 0.801 196 E CB -0.059 29.703 29.700 0.103 0.000 0.743 196 E HN 0.453 nan 8.360 nan 0.000 0.453 197 L N 0.118 121.296 121.223 -0.076 0.000 2.131 197 L HA -0.148 4.205 4.340 0.022 0.000 0.210 197 L C 2.585 179.387 176.870 -0.112 0.000 1.092 197 L CA 1.067 55.856 54.840 -0.086 0.000 0.759 197 L CB -0.342 41.668 42.059 -0.083 0.000 0.903 197 L HN 0.213 nan 8.230 nan 0.000 0.435 198 A N -0.646 122.056 122.820 -0.198 0.000 1.903 198 A HA -0.035 4.298 4.320 0.022 0.000 0.213 198 A C 2.255 179.761 177.584 -0.129 0.000 1.185 198 A CA 0.851 52.724 52.037 -0.272 0.000 0.628 198 A CB -0.075 18.499 19.000 -0.709 0.000 0.830 198 A HN 0.212 nan 8.150 nan 0.000 0.446 199 R N -1.873 118.547 120.500 -0.134 0.000 2.365 199 R HA 0.204 4.558 4.340 0.022 0.000 0.223 199 R C 1.321 177.588 176.300 -0.054 0.000 0.899 199 R CA 0.840 56.910 56.100 -0.051 0.000 1.059 199 R CB 0.284 30.534 30.300 -0.085 0.000 1.086 199 R HN 0.742 nan 8.270 nan 0.000 0.522 200 G N 1.916 110.675 108.800 -0.069 0.000 2.225 200 G HA2 -0.292 3.681 3.960 0.022 0.000 0.254 200 G HA3 -0.292 3.681 3.960 0.022 0.000 0.254 200 G C -0.045 174.812 174.900 -0.071 0.000 0.988 200 G CA 0.653 45.713 45.100 -0.066 0.000 0.625 200 G HN 0.466 nan 8.290 nan 0.000 0.527 201 E N -0.085 120.055 120.200 -0.100 0.000 2.412 201 E HA 0.600 4.964 4.350 0.022 0.000 0.279 201 E C -3.321 173.145 176.600 -0.224 0.000 0.984 201 E CA -2.142 54.171 56.400 -0.144 0.000 0.788 201 E CB 2.610 32.211 29.700 -0.166 0.000 1.277 201 E HN 0.162 nan 8.360 nan 0.000 0.455 202 P HA 0.281 nan 4.420 nan 0.000 0.276 202 P C -2.509 174.558 177.300 -0.388 0.000 1.252 202 P CA -1.478 61.328 63.100 -0.490 0.000 0.802 202 P CB -0.326 30.789 31.700 -0.975 0.000 1.035 203 P HA -0.005 nan 4.420 nan 0.000 0.267 203 P C -0.283 176.835 177.300 -0.303 0.000 1.200 203 P CA 0.642 63.495 63.100 -0.412 0.000 0.772 203 P CB -0.463 30.912 31.700 -0.543 0.000 0.855 204 H N -0.927 118.125 119.070 -0.030 0.000 3.237 204 H HA -0.184 4.385 4.556 0.021 0.000 0.231 204 H C 1.332 176.705 175.328 0.075 0.000 1.148 204 H CA 0.623 56.705 56.048 0.057 0.000 1.155 204 H CB -2.154 27.680 29.762 0.120 0.000 1.210 204 H HN 0.492 nan 8.280 nan 0.000 0.317 205 S N -0.479 115.160 115.700 -0.103 0.000 2.440 205 S HA -0.170 4.313 4.470 0.022 0.000 0.238 205 S C 1.621 176.116 174.600 -0.175 0.000 1.010 205 S CA 1.462 59.421 58.200 -0.401 0.000 0.972 205 S CB 0.156 63.099 63.200 -0.428 0.000 0.774 205 S HN 0.451 nan 8.310 nan 0.000 0.501 206 E N 0.329 120.518 120.200 -0.018 0.000 2.465 206 E HA 0.415 4.778 4.350 0.022 0.000 0.191 206 E C 0.148 176.803 176.600 0.093 0.000 1.053 206 E CA -0.126 56.289 56.400 0.025 0.000 0.869 206 E CB -0.094 29.616 29.700 0.016 0.000 0.977 206 E HN 0.644 nan 8.360 nan 0.000 0.483 207 L N 0.842 122.166 121.223 0.168 0.000 2.331 207 L HA 0.426 4.779 4.340 0.022 0.000 0.275 207 L C 0.632 177.629 176.870 0.211 0.000 1.022 207 L CA -1.076 53.864 54.840 0.167 0.000 0.812 207 L CB 1.082 43.208 42.059 0.111 0.000 1.257 207 L HN 0.265 nan 8.230 nan 0.000 0.435 208 H N 3.571 122.691 119.070 0.083 0.000 3.094 208 H HA -0.015 4.554 4.556 0.022 0.000 0.320 208 H C -1.816 173.510 175.328 -0.004 0.000 1.000 208 H CA -0.750 55.340 56.048 0.069 0.000 1.413 208 H CB 1.476 31.263 29.762 0.043 0.000 1.405 208 H HN 0.330 nan 8.280 nan 0.000 0.586 209 P HA -0.203 nan 4.420 nan 0.000 0.217 209 P C 1.848 179.076 177.300 -0.120 0.000 1.148 209 P CA 1.393 64.297 63.100 -0.328 0.000 0.828 209 P CB -0.000 31.522 31.700 -0.296 0.000 0.783 210 M N -0.789 118.945 119.600 0.222 0.000 2.229 210 M HA -0.159 4.334 4.480 0.022 0.000 0.264 210 M C 2.140 178.494 176.300 0.091 0.000 1.063 210 M CA 1.700 57.119 55.300 0.197 0.000 1.114 210 M CB -0.229 32.527 32.600 0.259 0.000 1.387 210 M HN -0.244 nan 8.290 nan 0.000 0.420 211 K N -0.316 120.103 120.400 0.032 0.000 2.057 211 K HA -0.105 4.229 4.320 0.022 0.000 0.206 211 K C 1.502 177.670 176.600 -0.720 0.000 1.050 211 K CA 1.524 57.636 56.287 -0.292 0.000 0.935 211 K CB -0.088 32.325 32.500 -0.145 0.000 0.715 211 K HN 0.263 nan 8.250 nan 0.000 0.439 212 V N 1.673 121.319 119.914 -0.446 0.000 2.469 212 V HA -0.235 3.899 4.120 0.022 0.000 0.251 212 V C 2.243 178.100 176.094 -0.396 0.000 1.064 212 V CA 1.227 63.227 62.300 -0.501 0.000 1.066 212 V CB -0.417 31.109 31.823 -0.494 0.000 0.667 212 V HN 0.307 nan 8.190 nan 0.000 0.461 213 L N 0.115 121.187 121.223 -0.251 0.000 2.131 213 L HA -0.141 4.212 4.340 0.022 0.000 0.210 213 L C 2.160 179.024 176.870 -0.011 0.000 1.092 213 L CA 2.128 56.923 54.840 -0.074 0.000 0.759 213 L CB -0.632 41.456 42.059 0.050 0.000 0.903 213 L HN 0.591 nan 8.230 nan 0.000 0.435 214 F N -3.351 116.567 119.950 -0.054 0.000 2.446 214 F HA 0.096 4.636 4.527 0.021 0.000 0.292 214 F C 1.882 177.642 175.800 -0.067 0.000 1.096 214 F CA 0.461 58.431 58.000 -0.050 0.000 1.438 214 F CB -1.024 37.952 39.000 -0.041 0.000 1.107 214 F HN -0.147 nan 8.300 nan 0.000 0.546 215 L N 0.664 121.546 121.223 -0.569 0.000 2.042 215 L HA -0.204 4.149 4.340 0.022 0.000 0.210 215 L C 2.568 179.349 176.870 -0.148 0.000 1.076 215 L CA 1.636 56.244 54.840 -0.387 0.000 0.749 215 L CB -0.696 40.944 42.059 -0.698 0.000 0.893 215 L HN 0.240 nan 8.230 nan 0.000 0.432 216 I N -0.171 120.317 120.570 -0.137 0.000 2.113 216 I HA -0.216 3.967 4.170 0.022 0.000 0.238 216 I C -0.283 175.818 176.117 -0.028 0.000 1.070 216 I CA 1.513 62.804 61.300 -0.014 0.000 1.332 216 I CB -1.439 36.542 38.000 -0.031 0.000 1.044 216 I HN 0.194 nan 8.210 nan 0.000 0.402 217 P HA -0.188 nan 4.420 nan 0.000 0.218 217 P C 1.451 178.757 177.300 0.010 0.000 1.149 217 P CA 1.437 64.511 63.100 -0.043 0.000 0.817 217 P CB -0.028 31.660 31.700 -0.020 0.000 0.785 218 K N -1.018 119.411 120.400 0.048 0.000 2.067 218 K HA -0.016 4.317 4.320 0.022 0.000 0.203 218 K C 0.471 177.114 176.600 0.072 0.000 1.048 218 K CA 0.696 57.027 56.287 0.074 0.000 0.954 218 K CB -0.147 32.433 32.500 0.134 0.000 0.737 218 K HN 0.047 nan 8.250 nan 0.000 0.444 219 N N 1.759 120.506 118.700 0.077 0.000 2.467 219 N HA 0.035 4.788 4.740 0.022 0.000 0.262 219 N C -0.595 174.982 175.510 0.112 0.000 1.234 219 N CA -0.272 52.836 53.050 0.096 0.000 0.952 219 N CB 0.293 38.850 38.487 0.117 0.000 1.158 219 N HN 0.129 nan 8.380 nan 0.000 0.463 220 N N 1.525 120.287 118.700 0.103 0.000 2.345 220 N HA 0.061 4.814 4.740 0.022 0.000 0.243 220 N C -2.229 173.369 175.510 0.147 0.000 1.246 220 N CA -0.299 52.815 53.050 0.108 0.000 0.863 220 N CB -0.148 38.384 38.487 0.076 0.000 1.096 220 N HN 0.375 nan 8.380 nan 0.000 0.446 221 P HA 0.210 nan 4.420 nan 0.000 0.269 221 P C -2.417 174.911 177.300 0.048 0.000 1.215 221 P CA -0.812 62.418 63.100 0.217 0.000 0.780 221 P CB -0.482 31.345 31.700 0.212 0.000 0.898 222 P HA 0.144 nan 4.420 nan 0.000 0.269 222 P C -0.173 177.036 177.300 -0.151 0.000 1.215 222 P CA 0.218 63.245 63.100 -0.121 0.000 0.780 222 P CB 0.155 31.730 31.700 -0.209 0.000 0.898 223 T N -1.013 113.465 114.554 -0.126 0.000 2.924 223 T HA 0.501 4.864 4.350 0.022 0.000 0.291 223 T C -0.520 174.101 174.700 -0.132 0.000 1.045 223 T CA -1.018 61.009 62.100 -0.121 0.000 1.015 223 T CB 0.861 69.687 68.868 -0.070 0.000 1.103 223 T HN 0.192 nan 8.240 nan 0.000 0.496 224 L N 2.374 123.513 121.223 -0.140 0.000 2.325 224 L HA 0.397 4.750 4.340 0.022 0.000 0.284 224 L C -0.219 176.627 176.870 -0.040 0.000 1.089 224 L CA 0.222 54.972 54.840 -0.149 0.000 0.836 224 L CB -0.366 41.546 42.059 -0.244 0.000 1.184 224 L HN 0.587 nan 8.230 nan 0.000 0.444 225 E N 4.138 124.337 120.200 -0.002 0.000 2.204 225 E HA 0.778 5.141 4.350 0.022 0.000 0.276 225 E C 0.253 176.958 176.600 0.175 0.000 0.974 225 E CA 0.065 56.500 56.400 0.058 0.000 0.815 225 E CB 1.704 31.411 29.700 0.011 0.000 1.119 225 E HN 0.872 nan 8.360 nan 0.000 0.393 226 G N 2.339 111.211 108.800 0.120 0.000 2.343 226 G HA2 -0.202 3.771 3.960 0.022 0.000 0.562 226 G HA3 -0.202 3.771 3.960 0.022 0.000 0.562 226 G C -0.681 174.126 174.900 -0.155 0.000 1.269 226 G CA -0.939 44.164 45.100 0.006 0.000 1.011 226 G HN 0.414 nan 8.290 nan 0.000 0.498 227 N N 0.676 119.096 118.700 -0.467 0.000 2.968 227 N HA 0.512 5.265 4.740 0.022 0.000 0.271 227 N C -1.013 174.106 175.510 -0.652 0.000 1.174 227 N CA 0.053 52.848 53.050 -0.425 0.000 1.096 227 N CB -0.687 37.621 38.487 -0.298 0.000 1.403 227 N HN 0.441 nan 8.380 nan 0.000 0.522 228 Y N -0.676 119.602 120.300 -0.038 0.000 2.524 228 Y HA 0.336 4.900 4.550 0.023 0.000 0.344 228 Y C 0.937 176.823 175.900 -0.023 0.000 1.012 228 Y CA -1.271 56.805 58.100 -0.041 0.000 1.068 228 Y CB 1.114 39.523 38.460 -0.086 0.000 1.249 228 Y HN 0.203 nan 8.280 nan 0.000 0.468 229 S N 1.216 117.012 115.700 0.160 0.000 2.566 229 S HA -0.017 4.467 4.470 0.022 0.000 0.280 229 S C 1.214 175.874 174.600 0.101 0.000 1.343 229 S CA -0.311 57.963 58.200 0.123 0.000 1.036 229 S CB 0.977 64.280 63.200 0.173 0.000 0.866 229 S HN 0.926 nan 8.310 nan 0.000 0.526 230 K N 2.209 122.662 120.400 0.088 0.000 2.032 230 K HA -0.072 4.262 4.320 0.022 0.000 0.209 230 K C -0.969 175.693 176.600 0.103 0.000 1.048 230 K CA 1.617 57.949 56.287 0.076 0.000 0.927 230 K CB -1.356 31.182 32.500 0.064 0.000 0.712 230 K HN 0.511 nan 8.250 nan 0.000 0.441 231 P HA -0.170 nan 4.420 nan 0.000 0.216 231 P C 1.272 178.686 177.300 0.190 0.000 1.150 231 P CA 0.840 64.110 63.100 0.283 0.000 0.837 231 P CB 0.019 31.939 31.700 0.367 0.000 0.786 232 L N 0.309 121.489 121.223 -0.072 0.000 2.027 232 L HA -0.132 4.221 4.340 0.022 0.000 0.206 232 L C 1.941 178.611 176.870 -0.334 0.000 1.074 232 L CA 2.005 56.451 54.840 -0.657 0.000 0.745 232 L CB -1.285 40.290 42.059 -0.807 0.000 0.898 232 L HN -0.179 nan 8.230 nan 0.000 0.433 233 K N -0.468 119.844 120.400 -0.146 0.000 2.103 233 K HA -0.200 4.133 4.320 0.022 0.000 0.207 233 K C 1.964 178.534 176.600 -0.050 0.000 1.048 233 K CA 1.858 58.090 56.287 -0.092 0.000 0.930 233 K CB -0.186 32.301 32.500 -0.023 0.000 0.716 233 K HN 0.511 nan 8.250 nan 0.000 0.444 234 E N 0.061 120.276 120.200 0.024 0.000 2.072 234 E HA -0.153 4.211 4.350 0.022 0.000 0.190 234 E C 1.830 178.472 176.600 0.070 0.000 0.982 234 E CA 0.711 57.165 56.400 0.090 0.000 0.803 234 E CB -0.135 29.678 29.700 0.189 0.000 0.755 234 E HN 0.242 nan 8.360 nan 0.000 0.453 235 F N 1.420 121.231 119.950 -0.231 0.000 2.065 235 F HA -0.283 4.257 4.527 0.021 0.000 0.298 235 F C 2.191 177.787 175.800 -0.340 0.000 1.112 235 F CA 1.267 58.928 58.000 -0.564 0.000 1.212 235 F CB -0.150 38.431 39.000 -0.700 0.000 0.975 235 F HN -0.200 nan 8.300 nan 0.000 0.476 236 V N 0.575 120.479 119.914 -0.016 0.000 2.295 236 V HA -0.334 3.799 4.120 0.022 0.000 0.246 236 V C 2.365 178.341 176.094 -0.198 0.000 1.049 236 V CA 2.339 64.570 62.300 -0.115 0.000 1.024 236 V CB -0.781 30.939 31.823 -0.170 0.000 0.648 236 V HN 0.475 nan 8.190 nan 0.000 0.447 237 E N 0.186 120.300 120.200 -0.144 0.000 2.097 237 E HA -0.274 4.089 4.350 0.022 0.000 0.196 237 E C 2.204 178.732 176.600 -0.121 0.000 1.000 237 E CA 1.573 57.901 56.400 -0.120 0.000 0.804 237 E CB -0.249 29.414 29.700 -0.062 0.000 0.740 237 E HN 0.569 nan 8.360 nan 0.000 0.454 238 A N 0.423 123.164 122.820 -0.132 0.000 1.902 238 A HA -0.208 4.126 4.320 0.022 0.000 0.217 238 A C 2.486 179.975 177.584 -0.159 0.000 1.181 238 A CA 1.519 53.482 52.037 -0.123 0.000 0.623 238 A CB -0.900 18.023 19.000 -0.128 0.000 0.818 238 A HN 0.544 nan 8.150 nan 0.000 0.443 239 C N -0.808 118.326 119.300 -0.277 0.000 2.446 239 C HA 0.069 4.542 4.460 0.022 0.000 0.277 239 C C 1.532 176.394 174.990 -0.213 0.000 1.275 239 C CA 0.220 59.090 59.018 -0.247 0.000 1.727 239 C CB -1.287 26.262 27.740 -0.319 0.000 2.010 239 C HN 0.512 nan 8.230 nan 0.000 0.486 240 L N 2.299 123.314 121.223 -0.347 0.000 2.648 240 L HA 0.212 4.566 4.340 0.022 0.000 0.238 240 L C 0.083 176.896 176.870 -0.094 0.000 1.316 240 L CA 0.063 54.548 54.840 -0.591 0.000 1.241 240 L CB -1.016 40.556 42.059 -0.812 0.000 1.499 240 L HN 0.399 nan 8.230 nan 0.000 0.411 241 N N 1.550 120.350 118.700 0.167 0.000 2.419 241 N HA 0.119 4.873 4.740 0.022 0.000 0.277 241 N C 0.841 176.600 175.510 0.415 0.000 1.006 241 N CA -0.369 52.842 53.050 0.267 0.000 0.923 241 N CB 1.445 40.073 38.487 0.236 0.000 1.140 241 N HN 0.181 nan 8.380 nan 0.000 0.488 242 K N 1.054 121.665 120.400 0.352 0.000 2.281 242 K HA -0.156 4.178 4.320 0.022 0.000 0.203 242 K C 0.098 176.736 176.600 0.063 0.000 1.046 242 K CA 0.900 57.300 56.287 0.190 0.000 0.938 242 K CB 0.070 32.639 32.500 0.115 0.000 0.737 242 K HN 0.546 nan 8.250 nan 0.000 0.458 243 E N 1.445 121.693 120.200 0.081 0.000 2.081 243 E HA 0.100 4.463 4.350 0.022 0.000 0.281 243 E C -2.074 174.477 176.600 -0.082 0.000 0.986 243 E CA -2.745 53.601 56.400 -0.091 0.000 0.796 243 E CB 1.413 30.934 29.700 -0.299 0.000 1.085 243 E HN -0.186 nan 8.360 nan 0.000 0.398 244 P HA -0.182 nan 4.420 nan 0.000 0.216 244 P C 1.029 178.305 177.300 -0.040 0.000 1.150 244 P CA 1.402 64.487 63.100 -0.024 0.000 0.837 244 P CB 0.059 31.741 31.700 -0.030 0.000 0.786 245 S N -1.508 114.104 115.700 -0.147 0.000 2.474 245 S HA -0.057 4.427 4.470 0.022 0.000 0.235 245 S C 1.778 176.402 174.600 0.040 0.000 0.997 245 S CA 0.541 58.680 58.200 -0.102 0.000 0.949 245 S CB -1.716 61.380 63.200 -0.173 0.000 0.766 245 S HN 0.140 nan 8.310 nan 0.000 0.517 246 F N 1.441 121.406 119.950 0.025 0.000 2.710 246 F HA 0.255 4.796 4.527 0.023 0.000 0.298 246 F C 1.416 177.226 175.800 0.017 0.000 1.137 246 F CA -0.569 57.443 58.000 0.021 0.000 1.444 246 F CB 0.125 39.141 39.000 0.026 0.000 1.111 246 F HN -0.033 nan 8.300 nan 0.000 0.580 247 R N 2.002 122.611 120.500 0.181 0.000 2.438 247 R HA 0.160 4.513 4.340 0.022 0.000 0.287 247 R C -2.316 174.022 176.300 0.062 0.000 1.077 247 R CA -1.764 54.395 56.100 0.097 0.000 1.034 247 R CB -0.141 30.213 30.300 0.090 0.000 0.993 247 R HN -0.122 nan 8.270 nan 0.000 0.459 248 P HA 0.002 nan 4.420 nan 0.000 0.273 248 P C -0.282 177.032 177.300 0.023 0.000 1.250 248 P CA -0.370 62.741 63.100 0.019 0.000 0.793 248 P CB 0.479 32.175 31.700 -0.007 0.000 1.011 249 T N -3.615 110.963 114.554 0.040 0.000 2.874 249 T HA 0.457 4.821 4.350 0.022 0.000 0.281 249 T C 1.456 176.200 174.700 0.074 0.000 0.994 249 T CA -0.095 62.044 62.100 0.066 0.000 1.015 249 T CB 0.527 69.434 68.868 0.065 0.000 1.028 249 T HN 0.381 nan 8.240 nan 0.000 0.523 250 A N 1.004 123.897 122.820 0.122 0.000 1.940 250 A HA -0.075 4.259 4.320 0.022 0.000 0.219 250 A C 2.379 179.997 177.584 0.057 0.000 1.176 250 A CA 1.640 53.725 52.037 0.081 0.000 0.631 250 A CB -0.899 18.134 19.000 0.055 0.000 0.814 250 A HN 0.940 nan 8.150 nan 0.000 0.446 251 K N -0.468 119.968 120.400 0.060 0.000 2.032 251 K HA -0.198 4.136 4.320 0.022 0.000 0.209 251 K C 2.040 178.671 176.600 0.052 0.000 1.048 251 K CA 1.859 58.174 56.287 0.048 0.000 0.927 251 K CB -0.191 32.336 32.500 0.046 0.000 0.712 251 K HN 0.648 nan 8.250 nan 0.000 0.441 252 E N 0.631 120.863 120.200 0.054 0.000 2.051 252 E HA -0.171 4.192 4.350 0.022 0.000 0.192 252 E C 1.986 178.637 176.600 0.085 0.000 0.991 252 E CA 1.032 57.465 56.400 0.057 0.000 0.799 252 E CB -0.063 29.664 29.700 0.046 0.000 0.748 252 E HN 0.195 nan 8.360 nan 0.000 0.449 253 L N 0.661 121.931 121.223 0.079 0.000 2.191 253 L HA -0.184 4.170 4.340 0.022 0.000 0.212 253 L C 2.247 179.256 176.870 0.232 0.000 1.103 253 L CA 0.601 55.520 54.840 0.132 0.000 0.769 253 L CB -0.249 41.808 42.059 -0.003 0.000 0.908 253 L HN 0.171 nan 8.230 nan 0.000 0.438 254 L N -0.444 120.863 121.223 0.141 0.000 2.265 254 L HA -0.200 4.153 4.340 0.022 0.000 0.215 254 L C 1.993 178.929 176.870 0.109 0.000 1.117 254 L CA 1.275 56.180 54.840 0.109 0.000 0.782 254 L CB -0.260 41.827 42.059 0.047 0.000 0.914 254 L HN 0.217 nan 8.230 nan 0.000 0.441 255 K N -1.986 118.485 120.400 0.119 0.000 2.372 255 K HA 0.072 4.405 4.320 0.022 0.000 0.200 255 K C 0.385 177.059 176.600 0.124 0.000 1.022 255 K CA -0.251 56.092 56.287 0.093 0.000 1.125 255 K CB 0.161 32.694 32.500 0.055 0.000 0.855 255 K HN 0.177 nan 8.250 nan 0.000 0.524 256 H N 2.358 121.503 119.070 0.125 0.000 2.897 256 H HA -0.037 4.533 4.556 0.023 0.000 0.347 256 H C 1.115 176.537 175.328 0.158 0.000 1.068 256 H CA 1.100 57.252 56.048 0.173 0.000 1.426 256 H CB 1.085 31.045 29.762 0.329 0.000 1.410 256 H HN 0.001 nan 8.280 nan 0.000 0.597 257 K N 3.768 124.130 120.400 -0.063 0.000 2.059 257 K HA -0.248 4.085 4.320 0.022 0.000 0.212 257 K C 1.931 178.678 176.600 0.245 0.000 1.050 257 K CA 1.921 58.243 56.287 0.059 0.000 0.927 257 K CB -0.270 32.208 32.500 -0.036 0.000 0.714 257 K HN 0.550 nan 8.250 nan 0.000 0.447 258 F N 1.659 121.861 119.950 0.419 0.000 2.095 258 F HA -0.246 4.294 4.527 0.022 0.000 0.298 258 F C 1.867 177.709 175.800 0.070 0.000 1.104 258 F CA 1.341 59.461 58.000 0.200 0.000 1.232 258 F CB -0.161 38.903 39.000 0.106 0.000 0.987 258 F HN 0.016 nan 8.300 nan 0.000 0.475 259 I N 0.440 121.017 120.570 0.012 0.000 2.179 259 I HA -0.285 3.898 4.170 0.022 0.000 0.242 259 I C 2.523 178.546 176.117 -0.156 0.000 1.088 259 I CA 1.394 62.599 61.300 -0.158 0.000 1.357 259 I CB -1.552 36.486 38.000 0.063 0.000 1.051 259 I HN 0.252 nan 8.210 nan 0.000 0.409 260 L N 0.016 121.215 121.223 -0.040 0.000 2.046 260 L HA -0.172 4.182 4.340 0.022 0.000 0.208 260 L C 2.772 179.599 176.870 -0.071 0.000 1.077 260 L CA 1.252 56.069 54.840 -0.038 0.000 0.747 260 L CB -0.590 41.470 42.059 0.002 0.000 0.896 260 L HN 0.199 nan 8.230 nan 0.000 0.432 261 R N -0.211 120.236 120.500 -0.088 0.000 2.115 261 R HA -0.037 4.317 4.340 0.022 0.000 0.226 261 R C 1.522 177.733 176.300 -0.148 0.000 1.100 261 R CA 0.990 57.037 56.100 -0.087 0.000 0.980 261 R CB -0.142 30.131 30.300 -0.045 0.000 0.875 261 R HN 0.518 nan 8.270 nan 0.000 0.445 262 N N -0.100 118.427 118.700 -0.289 0.000 2.397 262 N HA 0.082 4.835 4.740 0.022 0.000 0.190 262 N C -0.008 175.347 175.510 -0.258 0.000 1.099 262 N CA 0.083 52.932 53.050 -0.335 0.000 0.876 262 N CB 0.676 38.791 38.487 -0.619 0.000 1.143 262 N HN 0.005 nan 8.380 nan 0.000 0.468 263 A N 1.974 124.646 122.820 -0.246 0.000 2.450 263 A HA 0.352 4.686 4.320 0.022 0.000 0.255 263 A C 0.372 177.923 177.584 -0.055 0.000 1.096 263 A CA 0.248 52.196 52.037 -0.148 0.000 0.778 263 A CB 0.532 19.451 19.000 -0.136 0.000 1.031 263 A HN -0.062 nan 8.150 nan 0.000 0.494 264 K N 1.078 121.482 120.400 0.006 0.000 2.246 264 K HA 0.424 4.758 4.320 0.022 0.000 0.239 264 K C -0.160 176.463 176.600 0.037 0.000 1.089 264 K CA -0.955 55.384 56.287 0.087 0.000 0.892 264 K CB 0.269 32.926 32.500 0.262 0.000 1.334 264 K HN 0.418 nan 8.250 nan 0.000 0.507 265 K N 1.440 121.809 120.400 -0.052 0.000 2.524 265 K HA -0.029 4.304 4.320 0.022 0.000 0.279 265 K C 1.442 177.935 176.600 -0.178 0.000 0.993 265 K CA 0.802 56.939 56.287 -0.251 0.000 1.030 265 K CB -0.360 31.752 32.500 -0.646 0.000 0.891 265 K HN 0.820 nan 8.250 nan 0.000 0.488 266 T N -1.654 112.836 114.554 -0.108 0.000 2.962 266 T HA -0.191 4.172 4.350 0.022 0.000 0.270 266 T C 1.978 176.649 174.700 -0.049 0.000 1.088 266 T CA 1.335 63.410 62.100 -0.041 0.000 1.127 266 T CB -0.347 68.518 68.868 -0.006 0.000 0.883 266 T HN 0.628 nan 8.240 nan 0.000 0.493 267 S N 0.794 116.409 115.700 -0.141 0.000 2.419 267 S HA -0.109 4.374 4.470 0.022 0.000 0.233 267 S C 1.768 176.352 174.600 -0.028 0.000 1.016 267 S CA 0.455 58.589 58.200 -0.109 0.000 0.974 267 S CB -1.252 61.843 63.200 -0.175 0.000 0.786 267 S HN 0.726 nan 8.310 nan 0.000 0.492 268 Y N 1.827 122.133 120.300 0.010 0.000 2.384 268 Y HA 0.022 4.585 4.550 0.022 0.000 0.289 268 Y C 2.147 178.053 175.900 0.010 0.000 1.152 268 Y CA 0.445 58.549 58.100 0.007 0.000 1.258 268 Y CB -0.520 37.938 38.460 -0.003 0.000 0.979 268 Y HN 0.247 nan 8.280 nan 0.000 0.549 269 L N -0.680 120.629 121.223 0.143 0.000 2.353 269 L HA -0.192 4.161 4.340 0.022 0.000 0.220 269 L C 2.174 179.089 176.870 0.075 0.000 1.133 269 L CA 0.863 55.754 54.840 0.084 0.000 0.798 269 L CB -0.826 41.261 42.059 0.046 0.000 0.922 269 L HN 0.213 nan 8.230 nan 0.000 0.445 270 T N -0.765 113.843 114.554 0.090 0.000 2.737 270 T HA -0.228 4.135 4.350 0.022 0.000 0.269 270 T C 1.873 176.625 174.700 0.086 0.000 1.040 270 T CA 1.302 63.456 62.100 0.089 0.000 1.142 270 T CB -0.147 68.781 68.868 0.101 0.000 0.861 270 T HN 0.301 nan 8.240 nan 0.000 0.456 271 E N 0.827 121.080 120.200 0.089 0.000 2.085 271 E HA -0.081 4.283 4.350 0.022 0.000 0.194 271 E C 2.194 178.833 176.600 0.065 0.000 0.994 271 E CA 0.998 57.441 56.400 0.071 0.000 0.801 271 E CB -0.336 29.398 29.700 0.058 0.000 0.743 271 E HN 0.474 nan 8.360 nan 0.000 0.453 272 L N 0.029 121.288 121.223 0.059 0.000 2.056 272 L HA -0.150 4.203 4.340 0.022 0.000 0.207 272 L C 2.595 179.512 176.870 0.078 0.000 1.078 272 L CA 0.605 55.475 54.840 0.050 0.000 0.749 272 L CB -0.253 41.819 42.059 0.021 0.000 0.901 272 L HN 0.125 nan 8.230 nan 0.000 0.433 273 I N -0.114 120.502 120.570 0.076 0.000 2.163 273 I HA -0.342 3.842 4.170 0.022 0.000 0.243 273 I C 2.066 178.273 176.117 0.149 0.000 1.085 273 I CA 1.394 62.758 61.300 0.106 0.000 1.347 273 I CB -0.334 37.710 38.000 0.072 0.000 1.044 273 I HN 0.260 nan 8.210 nan 0.000 0.408 274 D N 0.168 120.635 120.400 0.112 0.000 2.117 274 D HA -0.184 4.470 4.640 0.022 0.000 0.198 274 D C 2.204 178.572 176.300 0.113 0.000 0.982 274 D CA 0.942 55.003 54.000 0.101 0.000 0.828 274 D CB -0.317 40.530 40.800 0.078 0.000 0.967 274 D HN 0.226 nan 8.370 nan 0.000 0.464 275 R N -0.510 120.060 120.500 0.117 0.000 2.091 275 R HA -0.220 4.133 4.340 0.022 0.000 0.238 275 R C 2.325 178.742 176.300 0.196 0.000 1.136 275 R CA 1.187 57.364 56.100 0.128 0.000 0.959 275 R CB -0.404 29.951 30.300 0.092 0.000 0.856 275 R HN 0.234 nan 8.270 nan 0.000 0.437 276 Y N 1.369 121.720 120.300 0.085 0.000 2.163 276 Y HA -0.146 4.417 4.550 0.023 0.000 0.288 276 Y C 1.856 177.885 175.900 0.214 0.000 1.136 276 Y CA 1.675 59.856 58.100 0.134 0.000 1.147 276 Y CB -0.042 38.452 38.460 0.057 0.000 0.987 276 Y HN -0.041 nan 8.280 nan 0.000 0.509 277 K N 0.066 120.503 120.400 0.062 0.000 2.032 277 K HA -0.218 4.115 4.320 0.022 0.000 0.209 277 K C 2.171 178.741 176.600 -0.050 0.000 1.048 277 K CA 1.943 58.204 56.287 -0.044 0.000 0.927 277 K CB -0.245 32.284 32.500 0.049 0.000 0.712 277 K HN 0.381 nan 8.250 nan 0.000 0.441 278 R N -0.205 120.309 120.500 0.024 0.000 2.073 278 R HA -0.186 4.168 4.340 0.022 0.000 0.234 278 R C 2.169 178.480 176.300 0.018 0.000 1.134 278 R CA 1.764 57.878 56.100 0.023 0.000 0.952 278 R CB -0.513 29.821 30.300 0.057 0.000 0.850 278 R HN 0.380 nan 8.270 nan 0.000 0.433 279 W N 2.504 123.739 121.300 -0.108 0.000 2.335 279 W HA -0.231 4.442 4.660 0.021 0.000 0.311 279 W C 2.171 178.586 176.519 -0.173 0.000 1.213 279 W CA 1.537 58.816 57.345 -0.110 0.000 1.274 279 W CB -0.119 29.302 29.460 -0.066 0.000 1.148 279 W HN -0.134 nan 8.180 nan 0.000 0.498 280 K N 0.540 120.819 120.400 -0.202 0.000 2.209 280 K HA -0.071 4.263 4.320 0.022 0.000 0.204 280 K C 2.034 178.417 176.600 -0.363 0.000 1.048 280 K CA 1.681 57.714 56.287 -0.423 0.000 0.940 280 K CB -0.705 31.514 32.500 -0.468 0.000 0.729 280 K HN 0.162 nan 8.250 nan 0.000 0.451 281 A N 0.611 123.280 122.820 -0.252 0.000 1.929 281 A HA -0.088 4.245 4.320 0.022 0.000 0.216 281 A C 1.564 179.024 177.584 -0.207 0.000 1.176 281 A CA 1.353 53.281 52.037 -0.182 0.000 0.628 281 A CB -0.358 18.576 19.000 -0.111 0.000 0.816 281 A HN 0.451 nan 8.150 nan 0.000 0.444 282 E N -0.547 119.501 120.200 -0.254 0.000 2.516 282 E HA 0.302 4.665 4.350 0.022 0.000 0.199 282 E C 0.802 177.205 176.600 -0.329 0.000 1.069 282 E CA 0.522 56.773 56.400 -0.248 0.000 0.876 282 E CB -0.493 29.074 29.700 -0.222 0.000 0.843 282 E HN 0.784 nan 8.360 nan 0.000 0.530 283 Q N 0.000 119.543 119.800 -0.428 0.000 2.315 283 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 283 Q CA 0.000 55.537 55.803 -0.444 0.000 1.022 283 Q CB 0.000 28.579 28.738 -0.264 0.000 1.108 283 Q HN 0.000 nan 8.270 nan 0.000 0.481