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 1u0h_1_C DATA FIRST_RESID 39 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVXXX XXXXXXXXXX XXXXXXXGEK DATA SEQUENCE ATKVQDIKNN LKEAIETIVA AMSNLVPPVE LANPENQFRV DYILSVMNVP DATA SEQUENCE DFDFPPEFYE HAKALWEDEG VRACYERSNE YQLIDCAQYF LDKIDVIKQD DATA SEQUENCE DYVPSDQDLL RCRVLTSGIF ETKFQVDKVN FHMFDVGGQR DERRKWIQCF DATA SEQUENCE NDVTAIIFVV ASSSYNMVIR EDNQTNRLQE ALNLFKSIWN NRWLRTISVI DATA SEQUENCE LFLNKQDLLA EKVLAGKSKI EDYFPEFARY TTPEDATPEP GEDPRVTRAK DATA SEQUENCE YFIRDEFLRI STASGDGRHY CYPHFTCAVD TENIRRVFND CRDIIQRMHL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.237 177.584 -0.579 0.000 1.274 39 A CA 0.000 51.858 52.037 -0.298 0.000 0.836 39 A CB 0.000 18.860 19.000 -0.234 0.000 0.831 40 T N 3.699 117.942 114.554 -0.518 0.000 2.889 40 T HA 0.651 4.999 4.350 -0.003 0.000 0.291 40 T C -0.058 174.222 174.700 -0.701 0.000 0.995 40 T CA -0.019 61.693 62.100 -0.646 0.000 1.092 40 T CB 0.426 69.002 68.868 -0.487 0.000 0.954 40 T HN 0.644 nan 8.240 nan 0.000 0.506 41 H N 1.361 120.119 119.070 -0.520 0.000 2.812 41 H HA 0.650 5.204 4.556 -0.003 0.000 0.355 41 H C -0.177 175.022 175.328 -0.215 0.000 1.207 41 H CA -1.105 54.720 56.048 -0.373 0.000 1.217 41 H CB 1.412 30.878 29.762 -0.494 0.000 1.874 41 H HN 0.437 nan 8.280 nan 0.000 0.581 42 R N 1.103 121.684 120.500 0.134 0.000 2.518 42 R HA 0.423 4.761 4.340 -0.003 0.000 0.296 42 R C -1.018 175.448 176.300 0.276 0.000 1.080 42 R CA -0.433 55.836 56.100 0.281 0.000 0.922 42 R CB 1.459 31.931 30.300 0.285 0.000 1.184 42 R HN 0.280 nan 8.270 nan 0.000 0.445 43 L N 3.830 125.268 121.223 0.359 0.000 2.307 43 L HA 0.562 4.900 4.340 -0.003 0.000 0.284 43 L C -0.803 176.263 176.870 0.327 0.000 1.023 43 L CA -1.129 53.890 54.840 0.298 0.000 0.810 43 L CB 1.443 43.704 42.059 0.336 0.000 1.231 43 L HN 0.314 nan 8.230 nan 0.000 0.423 44 L N 4.207 125.545 121.223 0.190 0.000 2.305 44 L HA 0.516 4.854 4.340 -0.003 0.000 0.284 44 L C -0.793 176.094 176.870 0.028 0.000 1.013 44 L CA -0.249 54.668 54.840 0.129 0.000 0.819 44 L CB 1.455 43.514 42.059 -0.000 0.000 1.227 44 L HN 0.376 nan 8.230 nan 0.000 0.417 45 L N 6.283 127.505 121.223 -0.001 0.000 2.276 45 L HA 0.533 4.871 4.340 -0.003 0.000 0.286 45 L C -0.426 176.310 176.870 -0.223 0.000 1.061 45 L CA 0.290 55.063 54.840 -0.112 0.000 0.807 45 L CB 0.954 42.941 42.059 -0.120 0.000 1.177 45 L HN 0.473 nan 8.230 nan 0.000 0.429 46 L N 2.387 123.438 121.223 -0.288 0.000 2.333 46 L HA 1.037 5.375 4.340 -0.003 0.000 0.263 46 L C 0.186 176.709 176.870 -0.578 0.000 1.014 46 L CA -0.712 53.832 54.840 -0.492 0.000 0.820 46 L CB 2.279 44.062 42.059 -0.460 0.000 1.352 46 L HN 0.712 nan 8.230 nan 0.000 0.421 47 G N 0.006 108.554 108.800 -0.420 0.000 2.339 47 G HA2 0.472 4.430 3.960 -0.003 0.000 0.302 47 G HA3 0.472 4.430 3.960 -0.003 0.000 0.302 47 G C -1.217 173.725 174.900 0.071 0.000 1.425 47 G CA -0.125 44.679 45.100 -0.492 0.000 0.899 47 G HN 0.824 nan 8.290 nan 0.000 0.619 48 A N -0.531 122.359 122.820 0.116 0.000 2.262 48 A HA 0.778 5.096 4.320 -0.003 0.000 0.275 48 A C 1.363 179.033 177.584 0.142 0.000 1.402 48 A CA 0.763 52.919 52.037 0.199 0.000 0.817 48 A CB -0.482 18.630 19.000 0.187 0.000 1.271 48 A HN 2.265 nan 8.150 nan 0.000 0.520 49 G N -2.283 106.592 108.800 0.126 0.000 2.467 49 G HA2 0.449 4.408 3.960 -0.003 0.000 0.257 49 G HA3 0.449 4.408 3.960 -0.003 0.000 0.257 49 G C -0.037 174.903 174.900 0.066 0.000 1.227 49 G CA 0.392 45.551 45.100 0.097 0.000 0.835 49 G HN 0.875 nan 8.290 nan 0.000 0.556 50 E N -0.044 120.187 120.200 0.052 0.000 2.883 50 E HA -0.324 4.024 4.350 -0.003 0.000 0.271 50 E C 1.872 178.482 176.600 0.016 0.000 1.049 50 E CA 0.703 57.122 56.400 0.032 0.000 0.817 50 E CB -1.507 28.214 29.700 0.035 0.000 1.407 50 E HN 0.627 nan 8.360 nan 0.000 0.434 51 S N -0.864 114.841 115.700 0.009 0.000 2.402 51 S HA 0.049 4.517 4.470 -0.003 0.000 0.229 51 S C 1.692 176.269 174.600 -0.038 0.000 1.021 51 S CA 0.843 59.032 58.200 -0.020 0.000 0.974 51 S CB 0.441 63.603 63.200 -0.063 0.000 0.800 51 S HN 1.024 nan 8.310 nan 0.000 0.484 52 G N 0.784 109.560 108.800 -0.040 0.000 2.151 52 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.140 52 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.140 52 G C 0.570 175.422 174.900 -0.080 0.000 1.020 52 G CA 0.124 45.194 45.100 -0.051 0.000 0.688 52 G HN 0.443 nan 8.290 nan 0.000 0.500 53 K N 0.611 120.961 120.400 -0.083 0.000 1.985 53 K HA -0.016 4.302 4.320 -0.003 0.000 0.210 53 K C 2.603 179.149 176.600 -0.089 0.000 1.047 53 K CA 1.670 57.895 56.287 -0.103 0.000 0.932 53 K CB -0.307 32.149 32.500 -0.073 0.000 0.716 53 K HN 0.232 nan 8.250 nan 0.000 0.439 54 S N 0.639 116.300 115.700 -0.065 0.000 2.387 54 S HA -0.151 4.317 4.470 -0.003 0.000 0.230 54 S C 1.993 176.537 174.600 -0.095 0.000 1.035 54 S CA 1.776 59.928 58.200 -0.079 0.000 1.014 54 S CB -0.394 62.762 63.200 -0.074 0.000 0.836 54 S HN 0.358 nan 8.310 nan 0.000 0.466 55 T N 1.898 116.400 114.554 -0.086 0.000 2.867 55 T HA 0.124 4.472 4.350 -0.003 0.000 0.268 55 T C 1.654 176.284 174.700 -0.116 0.000 1.057 55 T CA 0.715 62.759 62.100 -0.093 0.000 1.136 55 T CB -0.202 68.620 68.868 -0.078 0.000 0.874 55 T HN 0.320 nan 8.240 nan 0.000 0.466 56 I N 0.731 121.227 120.570 -0.125 0.000 2.500 56 I HA -0.086 4.082 4.170 -0.003 0.000 0.252 56 I C 2.205 178.199 176.117 -0.204 0.000 1.142 56 I CA 0.738 61.946 61.300 -0.154 0.000 1.451 56 I CB -0.051 37.842 38.000 -0.180 0.000 1.093 56 I HN 0.095 nan 8.210 nan 0.000 0.430 57 V N 0.879 120.688 119.914 -0.176 0.000 2.626 57 V HA -0.241 3.878 4.120 -0.003 0.000 0.252 57 V C 2.300 178.264 176.094 -0.216 0.000 1.067 57 V CA 1.532 63.720 62.300 -0.186 0.000 1.081 57 V CB -0.714 31.040 31.823 -0.115 0.000 0.686 57 V HN 0.386 nan 8.190 nan 0.000 0.468 58 K N -0.363 119.928 120.400 -0.181 0.000 2.002 58 K HA -0.192 4.127 4.320 -0.003 0.000 0.209 58 K C 2.352 178.819 176.600 -0.221 0.000 1.048 58 K CA 1.370 57.554 56.287 -0.173 0.000 0.930 58 K CB -0.298 32.121 32.500 -0.134 0.000 0.714 58 K HN 0.352 nan 8.250 nan 0.000 0.438 59 Q N 0.226 119.887 119.800 -0.231 0.000 2.133 59 Q HA -0.175 4.163 4.340 -0.003 0.000 0.208 59 Q C 2.061 177.815 176.000 -0.410 0.000 0.991 59 Q CA 1.400 57.039 55.803 -0.273 0.000 0.867 59 Q CB -0.257 28.339 28.738 -0.237 0.000 0.911 59 Q HN 0.371 nan 8.270 nan 0.000 0.417 60 M N -0.160 119.133 119.600 -0.512 0.000 2.213 60 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 60 M C 1.952 177.880 176.300 -0.619 0.000 1.062 60 M CA 1.377 56.201 55.300 -0.792 0.000 1.105 60 M CB -0.741 31.211 32.600 -1.080 0.000 1.385 60 M HN 0.179 nan 8.290 nan 0.000 0.417 61 R N -0.331 119.936 120.500 -0.389 0.000 2.080 61 R HA 0.020 4.358 4.340 -0.003 0.000 0.222 61 R C 2.177 178.339 176.300 -0.229 0.000 1.107 61 R CA 0.774 56.724 56.100 -0.249 0.000 0.980 61 R CB -0.085 30.116 30.300 -0.165 0.000 0.879 61 R HN 0.235 nan 8.270 nan 0.000 0.439 62 I N 1.333 121.759 120.570 -0.240 0.000 2.163 62 I HA -0.279 3.889 4.170 -0.003 0.000 0.243 62 I C 2.304 178.268 176.117 -0.255 0.000 1.085 62 I CA 1.649 62.825 61.300 -0.207 0.000 1.347 62 I CB -0.910 36.974 38.000 -0.193 0.000 1.044 62 I HN 0.194 nan 8.210 nan 0.000 0.408 63 L N -0.619 120.360 121.223 -0.406 0.000 2.102 63 L HA -0.105 4.233 4.340 -0.003 0.000 0.202 63 L C 1.847 178.341 176.870 -0.626 0.000 1.076 63 L CA 1.021 55.506 54.840 -0.592 0.000 0.761 63 L CB -0.451 41.062 42.059 -0.910 0.000 0.921 63 L HN 0.325 nan 8.230 nan 0.000 0.444 64 H N -1.699 117.238 119.070 -0.222 0.000 2.674 64 H HA 0.429 4.983 4.556 -0.003 0.000 0.274 64 H C -0.118 175.184 175.328 -0.044 0.000 1.121 64 H CA 0.056 56.038 56.048 -0.110 0.000 1.132 64 H CB 0.606 30.321 29.762 -0.079 0.000 1.606 64 H HN 0.028 nan 8.280 nan 0.000 0.558 87 E N 0.790 120.969 120.200 -0.034 0.000 2.442 87 E HA 0.034 4.382 4.350 -0.003 0.000 0.195 87 E C 1.858 178.438 176.600 -0.034 0.000 1.030 87 E CA 0.099 56.481 56.400 -0.029 0.000 0.869 87 E CB 0.166 29.850 29.700 -0.026 0.000 0.857 87 E HN 0.519 nan 8.360 nan 0.000 0.505 88 K N 1.515 121.888 120.400 -0.044 0.000 2.144 88 K HA -0.172 4.146 4.320 -0.003 0.000 0.209 88 K C 2.122 178.692 176.600 -0.050 0.000 1.047 88 K CA 1.516 57.771 56.287 -0.053 0.000 0.927 88 K CB -0.416 32.037 32.500 -0.079 0.000 0.716 88 K HN 0.112 nan 8.250 nan 0.000 0.454 89 A N 0.749 123.540 122.820 -0.048 0.000 2.093 89 A HA -0.239 4.079 4.320 -0.003 0.000 0.222 89 A C 2.207 179.778 177.584 -0.022 0.000 1.162 89 A CA 2.309 54.323 52.037 -0.037 0.000 0.655 89 A CB -0.758 18.224 19.000 -0.030 0.000 0.805 89 A HN 0.396 nan 8.150 nan 0.000 0.461 90 T N -1.532 113.009 114.554 -0.020 0.000 3.010 90 T HA 0.044 4.392 4.350 -0.003 0.000 0.252 90 T C 1.610 176.302 174.700 -0.012 0.000 1.047 90 T CA 1.127 63.220 62.100 -0.012 0.000 1.140 90 T CB -0.161 68.701 68.868 -0.010 0.000 0.885 90 T HN 0.538 nan 8.240 nan 0.000 0.464 91 K N 1.092 121.482 120.400 -0.015 0.000 2.505 91 K HA 0.149 4.467 4.320 -0.003 0.000 0.192 91 K C 1.732 178.331 176.600 -0.002 0.000 1.025 91 K CA 0.024 56.305 56.287 -0.010 0.000 1.086 91 K CB 0.267 32.762 32.500 -0.008 0.000 0.840 91 K HN 0.238 nan 8.250 nan 0.000 0.514 92 V N 0.659 120.573 119.914 0.000 0.000 2.323 92 V HA -0.266 3.852 4.120 -0.003 0.000 0.244 92 V C 2.420 178.497 176.094 -0.028 0.000 1.041 92 V CA 1.676 63.997 62.300 0.036 0.000 1.025 92 V CB -0.534 31.318 31.823 0.048 0.000 0.656 92 V HN 0.292 nan 8.190 nan 0.000 0.451 93 Q N 1.141 120.915 119.800 -0.044 0.000 2.029 93 Q HA -0.281 4.058 4.340 -0.003 0.000 0.209 93 Q C 1.865 177.810 176.000 -0.093 0.000 0.999 93 Q CA 2.563 58.322 55.803 -0.074 0.000 0.857 93 Q CB -0.588 28.140 28.738 -0.016 0.000 0.926 93 Q HN 0.652 nan 8.270 nan 0.000 0.415 94 D N -0.278 120.088 120.400 -0.056 0.000 2.190 94 D HA -0.166 4.472 4.640 -0.003 0.000 0.200 94 D C 1.895 178.116 176.300 -0.132 0.000 0.992 94 D CA 1.310 55.275 54.000 -0.058 0.000 0.854 94 D CB -0.154 40.629 40.800 -0.030 0.000 0.936 94 D HN 0.425 nan 8.370 nan 0.000 0.462 95 I N 0.616 121.076 120.570 -0.183 0.000 2.286 95 I HA -0.198 3.970 4.170 -0.003 0.000 0.245 95 I C 2.233 178.073 176.117 -0.461 0.000 1.104 95 I CA 0.935 61.986 61.300 -0.415 0.000 1.397 95 I CB -0.009 37.833 38.000 -0.263 0.000 1.072 95 I HN -0.112 nan 8.210 nan 0.000 0.417 96 K N 0.620 120.808 120.400 -0.353 0.000 2.211 96 K HA -0.114 4.204 4.320 -0.003 0.000 0.203 96 K C 1.651 178.136 176.600 -0.192 0.000 1.050 96 K CA 1.279 57.293 56.287 -0.455 0.000 0.945 96 K CB -0.211 31.672 32.500 -1.028 0.000 0.732 96 K HN 0.403 nan 8.250 nan 0.000 0.451 97 N N 0.459 119.107 118.700 -0.086 0.000 2.270 97 N HA -0.075 4.663 4.740 -0.003 0.000 0.181 97 N C 1.423 176.953 175.510 0.033 0.000 1.016 97 N CA 0.737 53.841 53.050 0.089 0.000 0.870 97 N CB 0.016 38.537 38.487 0.056 0.000 0.979 97 N HN 0.230 nan 8.380 nan 0.000 0.431 98 N N 0.518 119.173 118.700 -0.075 0.000 2.080 98 N HA -0.106 4.632 4.740 -0.003 0.000 0.189 98 N C 1.686 177.184 175.510 -0.021 0.000 1.036 98 N CA 0.485 53.499 53.050 -0.061 0.000 0.846 98 N CB -0.011 38.371 38.487 -0.175 0.000 1.015 98 N HN 0.059 nan 8.380 nan 0.000 0.423 99 L N 2.138 123.302 121.223 -0.098 0.000 2.043 99 L HA -0.227 4.111 4.340 -0.003 0.000 0.212 99 L C 2.178 179.139 176.870 0.151 0.000 1.075 99 L CA 1.775 56.619 54.840 0.006 0.000 0.752 99 L CB -0.383 41.683 42.059 0.012 0.000 0.891 99 L HN 0.082 nan 8.230 nan 0.000 0.432 100 K N -0.710 119.852 120.400 0.270 0.000 2.001 100 K HA -0.187 4.131 4.320 -0.003 0.000 0.208 100 K C 1.999 178.682 176.600 0.139 0.000 1.048 100 K CA 1.750 58.234 56.287 0.328 0.000 0.932 100 K CB -0.154 32.441 32.500 0.158 0.000 0.715 100 K HN 0.441 nan 8.250 nan 0.000 0.437 101 E N 0.128 120.375 120.200 0.079 0.000 2.085 101 E HA -0.221 4.127 4.350 -0.003 0.000 0.194 101 E C 1.973 178.619 176.600 0.076 0.000 0.994 101 E CA 1.051 57.483 56.400 0.054 0.000 0.801 101 E CB -0.152 29.578 29.700 0.049 0.000 0.743 101 E HN 0.415 nan 8.360 nan 0.000 0.453 102 A N 1.444 124.311 122.820 0.079 0.000 1.859 102 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 102 A C 2.238 179.863 177.584 0.068 0.000 1.198 102 A CA 1.581 53.663 52.037 0.075 0.000 0.629 102 A CB -0.680 18.334 19.000 0.024 0.000 0.830 102 A HN 0.243 nan 8.150 nan 0.000 0.446 103 I N 0.977 121.568 120.570 0.036 0.000 2.179 103 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 103 I C 2.480 178.643 176.117 0.076 0.000 1.088 103 I CA 2.350 63.677 61.300 0.044 0.000 1.357 103 I CB -0.534 37.471 38.000 0.009 0.000 1.051 103 I HN 0.655 nan 8.210 nan 0.000 0.409 104 E N -1.471 118.774 120.200 0.075 0.000 2.268 104 E HA -0.186 4.162 4.350 -0.003 0.000 0.195 104 E C 1.817 178.431 176.600 0.024 0.000 0.995 104 E CA 1.590 58.015 56.400 0.042 0.000 0.836 104 E CB -0.723 28.980 29.700 0.005 0.000 0.763 104 E HN 0.416 nan 8.360 nan 0.000 0.491 105 T N 1.418 116.006 114.554 0.056 0.000 2.809 105 T HA 0.025 4.373 4.350 -0.003 0.000 0.260 105 T C 1.913 176.613 174.700 -0.000 0.000 1.039 105 T CA 0.889 63.024 62.100 0.059 0.000 1.141 105 T CB -0.120 68.842 68.868 0.156 0.000 0.869 105 T HN 0.150 nan 8.240 nan 0.000 0.437 106 I N 1.808 122.440 120.570 0.104 0.000 2.142 106 I HA -0.182 3.987 4.170 -0.003 0.000 0.240 106 I C 2.685 178.793 176.117 -0.015 0.000 1.078 106 I CA 1.220 62.584 61.300 0.108 0.000 1.343 106 I CB -0.702 37.464 38.000 0.276 0.000 1.046 106 I HN 0.161 nan 8.210 nan 0.000 0.405 107 V N -0.231 119.696 119.914 0.023 0.000 2.392 107 V HA -0.221 3.897 4.120 -0.003 0.000 0.249 107 V C 2.594 178.655 176.094 -0.056 0.000 1.059 107 V CA 1.716 64.017 62.300 0.002 0.000 1.051 107 V CB -1.516 30.324 31.823 0.027 0.000 0.658 107 V HN 0.358 nan 8.190 nan 0.000 0.455 108 A N 0.586 123.357 122.820 -0.081 0.000 1.972 108 A HA 0.176 4.494 4.320 -0.003 0.000 0.219 108 A C 2.387 179.869 177.584 -0.169 0.000 1.169 108 A CA 2.045 54.020 52.037 -0.103 0.000 0.635 108 A CB -0.842 18.107 19.000 -0.085 0.000 0.810 108 A HN 0.985 nan 8.150 nan 0.000 0.446 109 A N -1.011 121.619 122.820 -0.317 0.000 2.072 109 A HA 0.132 4.451 4.320 -0.003 0.000 0.216 109 A C 2.069 179.510 177.584 -0.239 0.000 1.156 109 A CA 0.953 52.725 52.037 -0.442 0.000 0.701 109 A CB -0.469 17.790 19.000 -1.235 0.000 0.816 109 A HN 0.465 nan 8.150 nan 0.000 0.458 110 M N 0.698 120.205 119.600 -0.156 0.000 2.151 110 M HA -0.249 4.229 4.480 -0.003 0.000 0.256 110 M C 2.501 178.773 176.300 -0.046 0.000 1.072 110 M CA 2.439 57.701 55.300 -0.063 0.000 1.090 110 M CB -0.848 31.733 32.600 -0.032 0.000 1.294 110 M HN 0.659 nan 8.290 nan 0.000 0.415 111 S N -0.546 115.123 115.700 -0.052 0.000 2.425 111 S HA -0.035 4.433 4.470 -0.003 0.000 0.225 111 S C 1.379 175.959 174.600 -0.033 0.000 1.024 111 S CA 1.184 59.361 58.200 -0.037 0.000 0.951 111 S CB -0.614 62.564 63.200 -0.036 0.000 0.796 111 S HN 0.418 nan 8.310 nan 0.000 0.498 112 N N 1.323 119.994 118.700 -0.048 0.000 2.270 112 N HA 0.216 4.955 4.740 -0.003 0.000 0.181 112 N C 0.453 175.955 175.510 -0.013 0.000 1.016 112 N CA 0.296 53.326 53.050 -0.033 0.000 0.870 112 N CB -0.493 37.967 38.487 -0.046 0.000 0.979 112 N HN 0.393 nan 8.380 nan 0.000 0.431 113 L N 0.592 121.808 121.223 -0.012 0.000 2.492 113 L HA 0.051 4.390 4.340 -0.003 0.000 0.280 113 L C -0.263 176.621 176.870 0.024 0.000 1.240 113 L CA 0.015 54.870 54.840 0.026 0.000 0.831 113 L CB 0.536 42.624 42.059 0.049 0.000 1.100 113 L HN -0.107 nan 8.230 nan 0.000 0.505 114 V N 2.937 122.871 119.914 0.033 0.000 2.409 114 V HA 0.323 4.442 4.120 -0.003 0.000 0.290 114 V C -1.740 174.371 176.094 0.029 0.000 1.017 114 V CA -1.237 61.078 62.300 0.025 0.000 0.841 114 V CB 1.322 33.157 31.823 0.021 0.000 1.003 114 V HN 0.702 nan 8.190 nan 0.000 0.426 115 P HA 0.385 nan 4.420 nan 0.000 0.274 115 P C -2.685 174.626 177.300 0.019 0.000 1.237 115 P CA -1.384 61.727 63.100 0.018 0.000 0.793 115 P CB 0.588 32.298 31.700 0.016 0.000 0.977 116 P HA -0.003 nan 4.420 nan 0.000 0.269 116 P C -0.556 176.750 177.300 0.010 0.000 1.217 116 P CA 0.075 63.178 63.100 0.006 0.000 0.783 116 P CB 0.461 32.159 31.700 -0.003 0.000 0.898 117 V N 2.326 122.245 119.914 0.009 0.000 2.384 117 V HA 0.265 4.383 4.120 -0.003 0.000 0.287 117 V C 0.519 176.615 176.094 0.004 0.000 1.020 117 V CA -0.421 61.889 62.300 0.015 0.000 0.850 117 V CB 1.265 33.108 31.823 0.032 0.000 0.987 117 V HN 0.489 nan 8.190 nan 0.000 0.436 118 E N 3.253 123.454 120.200 0.002 0.000 2.204 118 E HA 0.503 4.851 4.350 -0.003 0.000 0.276 118 E C -0.816 175.780 176.600 -0.007 0.000 0.974 118 E CA -0.765 55.631 56.400 -0.008 0.000 0.815 118 E CB 2.314 32.008 29.700 -0.011 0.000 1.119 118 E HN 0.402 nan 8.360 nan 0.000 0.393 119 L N 1.157 122.370 121.223 -0.016 0.000 2.473 119 L HA 0.098 4.436 4.340 -0.003 0.000 0.268 119 L C 1.435 178.295 176.870 -0.016 0.000 1.215 119 L CA 0.384 55.215 54.840 -0.014 0.000 0.823 119 L CB 0.194 42.239 42.059 -0.025 0.000 1.099 119 L HN 0.671 nan 8.230 nan 0.000 0.483 120 A N 0.981 123.793 122.820 -0.014 0.000 2.178 120 A HA 0.125 4.444 4.320 -0.003 0.000 0.211 120 A C 0.504 178.079 177.584 -0.014 0.000 1.157 120 A CA 0.370 52.398 52.037 -0.014 0.000 0.780 120 A CB -0.358 18.632 19.000 -0.017 0.000 0.828 120 A HN 0.721 nan 8.150 nan 0.000 0.476 121 N N 0.014 118.705 118.700 -0.015 0.000 2.569 121 N HA 0.291 5.029 4.740 -0.003 0.000 0.254 121 N C -2.568 172.924 175.510 -0.029 0.000 1.004 121 N CA -1.341 51.703 53.050 -0.011 0.000 0.904 121 N CB 1.624 40.111 38.487 0.000 0.000 1.165 121 N HN -0.080 nan 8.380 nan 0.000 0.513 122 P HA -0.094 nan 4.420 nan 0.000 0.219 122 P C 0.704 177.934 177.300 -0.116 0.000 1.146 122 P CA 1.228 64.285 63.100 -0.072 0.000 0.808 122 P CB 0.631 32.306 31.700 -0.042 0.000 0.779 123 E N -0.641 119.546 120.200 -0.021 0.000 2.047 123 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 123 E C 1.728 178.346 176.600 0.029 0.000 0.987 123 E CA 0.872 57.317 56.400 0.075 0.000 0.799 123 E CB -0.966 28.815 29.700 0.134 0.000 0.752 123 E HN 0.183 nan 8.360 nan 0.000 0.449 124 N N 0.798 119.498 118.700 0.001 0.000 2.586 124 N HA -0.189 4.550 4.740 -0.003 0.000 0.191 124 N C 1.555 177.022 175.510 -0.073 0.000 1.085 124 N CA 0.742 53.794 53.050 0.003 0.000 0.921 124 N CB -0.070 38.421 38.487 0.007 0.000 0.954 124 N HN 0.156 nan 8.380 nan 0.000 0.448 125 Q N -0.083 119.574 119.800 -0.238 0.000 2.226 125 Q HA -0.041 4.297 4.340 -0.003 0.000 0.204 125 Q C 1.201 177.000 176.000 -0.336 0.000 0.975 125 Q CA 1.334 56.933 55.803 -0.341 0.000 0.866 125 Q CB -0.265 28.164 28.738 -0.514 0.000 0.915 125 Q HN 0.306 nan 8.270 nan 0.000 0.440 126 F N -0.521 119.424 119.950 -0.009 0.000 2.293 126 F HA 0.090 4.615 4.527 -0.003 0.000 0.297 126 F C 2.079 177.856 175.800 -0.038 0.000 1.089 126 F CA 0.857 58.845 58.000 -0.021 0.000 1.377 126 F CB -0.215 38.766 39.000 -0.031 0.000 1.051 126 F HN 0.048 nan 8.300 nan 0.000 0.511 127 R N -0.083 120.476 120.500 0.099 0.000 2.115 127 R HA -0.050 4.288 4.340 -0.003 0.000 0.226 127 R C 2.126 178.482 176.300 0.092 0.000 1.100 127 R CA 1.068 57.180 56.100 0.020 0.000 0.980 127 R CB -0.699 29.627 30.300 0.044 0.000 0.875 127 R HN 0.170 nan 8.270 nan 0.000 0.445 128 V N 1.838 121.784 119.914 0.053 0.000 2.295 128 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 128 V C 1.682 177.809 176.094 0.056 0.000 1.049 128 V CA 1.919 64.245 62.300 0.043 0.000 1.024 128 V CB -0.435 31.382 31.823 -0.010 0.000 0.648 128 V HN 0.286 nan 8.190 nan 0.000 0.447 129 D N -1.142 119.291 120.400 0.054 0.000 2.149 129 D HA -0.220 4.418 4.640 -0.003 0.000 0.198 129 D C 1.889 178.235 176.300 0.076 0.000 0.990 129 D CA 1.743 55.777 54.000 0.057 0.000 0.839 129 D CB -0.162 40.689 40.800 0.084 0.000 0.948 129 D HN 0.594 nan 8.370 nan 0.000 0.460 130 Y N 1.977 122.272 120.300 -0.008 0.000 2.060 130 Y HA -0.219 4.329 4.550 -0.003 0.000 0.276 130 Y C 2.338 178.261 175.900 0.039 0.000 1.127 130 Y CA 1.307 59.408 58.100 0.001 0.000 1.104 130 Y CB -0.333 38.081 38.460 -0.076 0.000 0.983 130 Y HN -0.186 nan 8.280 nan 0.000 0.483 131 I N 0.649 121.390 120.570 0.285 0.000 2.367 131 I HA -0.344 3.824 4.170 -0.003 0.000 0.256 131 I C 2.250 178.351 176.117 -0.026 0.000 1.132 131 I CA 1.591 62.998 61.300 0.178 0.000 1.397 131 I CB -1.612 36.502 38.000 0.189 0.000 1.074 131 I HN 0.443 nan 8.210 nan 0.000 0.435 132 L N 0.322 121.522 121.223 -0.039 0.000 2.145 132 L HA -0.084 4.254 4.340 -0.003 0.000 0.201 132 L C 2.671 179.466 176.870 -0.125 0.000 1.075 132 L CA 1.233 56.029 54.840 -0.073 0.000 0.773 132 L CB -0.740 41.294 42.059 -0.042 0.000 0.936 132 L HN 0.245 nan 8.230 nan 0.000 0.451 133 S N 0.366 115.984 115.700 -0.136 0.000 2.440 133 S HA -0.150 4.319 4.470 -0.003 0.000 0.240 133 S C 1.649 176.116 174.600 -0.222 0.000 1.014 133 S CA 1.356 59.462 58.200 -0.157 0.000 0.980 133 S CB -0.877 62.234 63.200 -0.148 0.000 0.775 133 S HN 0.412 nan 8.310 nan 0.000 0.499 134 V N -2.194 117.523 119.914 -0.328 0.000 3.660 134 V HA 0.334 4.452 4.120 -0.003 0.000 0.276 134 V C 1.972 177.790 176.094 -0.461 0.000 1.317 134 V CA 0.521 62.569 62.300 -0.419 0.000 1.097 134 V CB -0.573 30.869 31.823 -0.636 0.000 0.863 134 V HN 0.411 nan 8.190 nan 0.000 0.438 135 M N 2.131 121.541 119.600 -0.317 0.000 2.163 135 M HA -0.241 4.237 4.480 -0.003 0.000 0.258 135 M C 1.993 178.155 176.300 -0.229 0.000 1.071 135 M CA 2.828 57.974 55.300 -0.255 0.000 1.093 135 M CB -0.368 32.143 32.600 -0.148 0.000 1.285 135 M HN 0.499 nan 8.290 nan 0.000 0.420 136 N N 0.186 118.787 118.700 -0.166 0.000 2.459 136 N HA 0.006 4.745 4.740 -0.003 0.000 0.181 136 N C 0.098 175.533 175.510 -0.125 0.000 1.046 136 N CA 0.332 53.309 53.050 -0.122 0.000 0.904 136 N CB -0.486 37.950 38.487 -0.084 0.000 0.964 136 N HN 0.238 nan 8.380 nan 0.000 0.444 137 V N 3.855 123.670 119.914 -0.165 0.000 2.644 137 V HA -0.101 4.018 4.120 -0.003 0.000 0.303 137 V C -0.932 175.111 176.094 -0.085 0.000 1.058 137 V CA -0.402 61.827 62.300 -0.118 0.000 1.228 137 V CB -0.004 31.752 31.823 -0.112 0.000 0.861 137 V HN 0.111 nan 8.190 nan 0.000 0.484 138 P HA -0.116 nan 4.420 nan 0.000 0.202 138 P C 0.057 177.363 177.300 0.010 0.000 1.121 138 P CA 1.084 64.175 63.100 -0.015 0.000 0.939 138 P CB 0.127 31.823 31.700 -0.007 0.000 0.761 139 D N -1.279 119.137 120.400 0.027 0.000 2.443 139 D HA 0.260 4.898 4.640 -0.003 0.000 0.221 139 D C -0.768 175.572 176.300 0.067 0.000 1.097 139 D CA -0.382 53.649 54.000 0.051 0.000 0.865 139 D CB -0.417 40.404 40.800 0.034 0.000 1.034 139 D HN -0.115 nan 8.370 nan 0.000 0.511 140 F N 1.883 121.735 119.950 -0.163 0.000 2.412 140 F HA 0.165 4.690 4.527 -0.003 0.000 0.348 140 F C 1.235 176.915 175.800 -0.200 0.000 1.102 140 F CA -0.451 57.339 58.000 -0.349 0.000 1.196 140 F CB 1.108 39.643 39.000 -0.776 0.000 1.144 140 F HN 0.303 nan 8.300 nan 0.000 0.541 141 D N 4.672 124.691 120.400 -0.635 0.000 2.350 141 D HA -0.030 4.608 4.640 -0.003 0.000 0.213 141 D C 0.321 176.485 176.300 -0.227 0.000 1.031 141 D CA 0.572 54.392 54.000 -0.301 0.000 0.861 141 D CB -0.067 40.586 40.800 -0.246 0.000 0.926 141 D HN 0.547 nan 8.370 nan 0.000 0.520 142 F N 0.137 119.594 119.950 -0.822 0.000 2.969 142 F HA -0.189 4.336 4.527 -0.003 0.000 0.273 142 F C -1.795 173.942 175.800 -0.104 0.000 0.986 142 F CA -0.503 57.230 58.000 -0.445 0.000 0.926 142 F CB -1.786 37.208 39.000 -0.009 0.000 0.887 142 F HN 0.049 nan 8.300 nan 0.000 0.816 143 P HA -0.030 nan 4.420 nan 0.000 0.268 143 P C -1.930 175.503 177.300 0.223 0.000 1.208 143 P CA -0.852 62.270 63.100 0.038 0.000 0.777 143 P CB 0.594 32.283 31.700 -0.018 0.000 0.875 144 P HA -0.195 nan 4.420 nan 0.000 0.219 144 P C 1.128 178.508 177.300 0.134 0.000 1.144 144 P CA 1.589 64.823 63.100 0.223 0.000 0.806 144 P CB -0.036 31.718 31.700 0.091 0.000 0.771 145 E N -1.501 118.713 120.200 0.023 0.000 2.047 145 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 145 E C 1.677 178.001 176.600 -0.461 0.000 0.987 145 E CA 0.738 56.972 56.400 -0.277 0.000 0.799 145 E CB -1.141 28.472 29.700 -0.145 0.000 0.752 145 E HN 0.168 nan 8.360 nan 0.000 0.449 146 F N 0.978 120.810 119.950 -0.197 0.000 2.045 146 F HA -0.344 4.181 4.527 -0.003 0.000 0.297 146 F C 1.775 177.466 175.800 -0.181 0.000 1.114 146 F CA 1.703 59.651 58.000 -0.086 0.000 1.207 146 F CB -0.738 38.256 39.000 -0.010 0.000 0.964 146 F HN 0.044 nan 8.300 nan 0.000 0.486 147 Y N 0.685 120.931 120.300 -0.090 0.000 2.315 147 Y HA -0.203 4.345 4.550 -0.003 0.000 0.288 147 Y C 2.407 178.156 175.900 -0.252 0.000 1.154 147 Y CA 1.657 59.634 58.100 -0.204 0.000 1.229 147 Y CB -0.891 37.545 38.460 -0.039 0.000 0.980 147 Y HN 0.281 nan 8.280 nan 0.000 0.540 148 E N -0.807 119.282 120.200 -0.185 0.000 2.008 148 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 148 E C 1.977 178.455 176.600 -0.204 0.000 0.986 148 E CA 1.222 57.491 56.400 -0.219 0.000 0.807 148 E CB -0.370 29.140 29.700 -0.317 0.000 0.766 148 E HN 0.584 nan 8.360 nan 0.000 0.450 149 H N 0.855 119.823 119.070 -0.169 0.000 2.387 149 H HA -0.063 4.491 4.556 -0.003 0.000 0.299 149 H C 2.135 177.376 175.328 -0.144 0.000 1.099 149 H CA 1.313 57.266 56.048 -0.159 0.000 1.315 149 H CB -0.677 28.932 29.762 -0.255 0.000 1.380 149 H HN 0.220 nan 8.280 nan 0.000 0.513 150 A N 1.573 124.274 122.820 -0.198 0.000 1.851 150 A HA -0.237 4.081 4.320 -0.003 0.000 0.216 150 A C 2.469 180.009 177.584 -0.073 0.000 1.195 150 A CA 2.100 53.972 52.037 -0.274 0.000 0.622 150 A CB -0.559 18.014 19.000 -0.711 0.000 0.831 150 A HN 0.408 nan 8.150 nan 0.000 0.444 151 K N -0.389 119.978 120.400 -0.055 0.000 2.032 151 K HA -0.121 4.198 4.320 -0.003 0.000 0.209 151 K C 2.135 178.793 176.600 0.096 0.000 1.048 151 K CA 1.480 57.805 56.287 0.064 0.000 0.927 151 K CB -0.421 32.103 32.500 0.040 0.000 0.712 151 K HN 0.355 nan 8.250 nan 0.000 0.441 152 A N 1.274 124.123 122.820 0.048 0.000 1.927 152 A HA -0.197 4.121 4.320 -0.003 0.000 0.220 152 A C 2.145 179.771 177.584 0.069 0.000 1.185 152 A CA 1.779 53.849 52.037 0.054 0.000 0.639 152 A CB -0.730 18.308 19.000 0.062 0.000 0.820 152 A HN 0.377 nan 8.150 nan 0.000 0.451 153 L N -2.331 118.947 121.223 0.091 0.000 2.109 153 L HA -0.155 4.183 4.340 -0.003 0.000 0.207 153 L C 2.558 179.532 176.870 0.173 0.000 1.086 153 L CA 1.174 56.079 54.840 0.109 0.000 0.760 153 L CB -0.446 41.678 42.059 0.107 0.000 0.910 153 L HN 0.777 nan 8.230 nan 0.000 0.437 154 W N 1.194 122.471 121.300 -0.038 0.000 2.392 154 W HA -0.170 4.488 4.660 -0.004 0.000 0.279 154 W C 2.015 178.510 176.519 -0.040 0.000 1.225 154 W CA 0.779 58.094 57.345 -0.050 0.000 1.233 154 W CB 0.303 29.722 29.460 -0.069 0.000 1.122 154 W HN 0.196 nan 8.180 nan 0.000 0.561 155 E N 0.220 120.415 120.200 -0.008 0.000 2.158 155 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 155 E C 0.582 177.111 176.600 -0.118 0.000 0.982 155 E CA 0.737 57.068 56.400 -0.116 0.000 0.823 155 E CB -0.847 28.834 29.700 -0.033 0.000 0.766 155 E HN 0.206 nan 8.360 nan 0.000 0.468 156 D N 1.444 121.813 120.400 -0.052 0.000 2.493 156 D HA -0.099 4.539 4.640 -0.003 0.000 0.240 156 D C 0.880 177.134 176.300 -0.077 0.000 1.142 156 D CA 0.370 54.346 54.000 -0.040 0.000 0.872 156 D CB 1.006 41.807 40.800 0.002 0.000 1.173 156 D HN 0.038 nan 8.370 nan 0.000 0.467 157 E N 2.071 122.232 120.200 -0.065 0.000 2.152 157 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 157 E C 1.838 178.418 176.600 -0.034 0.000 0.983 157 E CA 0.968 57.327 56.400 -0.068 0.000 0.818 157 E CB -0.080 29.590 29.700 -0.050 0.000 0.758 157 E HN 0.702 nan 8.360 nan 0.000 0.467 158 G N 0.028 108.821 108.800 -0.012 0.000 2.403 158 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.216 158 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.216 158 G C 1.603 176.527 174.900 0.040 0.000 1.154 158 G CA 0.628 45.735 45.100 0.012 0.000 0.784 158 G HN 0.185 nan 8.290 nan 0.000 0.538 159 V N 0.599 120.538 119.914 0.042 0.000 2.407 159 V HA -0.167 3.951 4.120 -0.003 0.000 0.248 159 V C 2.907 179.091 176.094 0.150 0.000 1.055 159 V CA 1.950 64.312 62.300 0.103 0.000 1.049 159 V CB -0.425 31.471 31.823 0.122 0.000 0.662 159 V HN 0.308 nan 8.190 nan 0.000 0.455 160 R N -0.154 120.368 120.500 0.036 0.000 2.090 160 R HA 0.012 4.351 4.340 -0.003 0.000 0.228 160 R C 2.483 178.870 176.300 0.143 0.000 1.110 160 R CA 1.176 57.292 56.100 0.026 0.000 0.973 160 R CB -0.562 29.607 30.300 -0.218 0.000 0.869 160 R HN 0.514 nan 8.270 nan 0.000 0.440 161 A N 0.745 123.613 122.820 0.080 0.000 1.892 161 A HA -0.282 4.037 4.320 -0.003 0.000 0.218 161 A C 2.352 180.015 177.584 0.131 0.000 1.188 161 A CA 1.840 53.926 52.037 0.083 0.000 0.631 161 A CB -1.188 17.843 19.000 0.051 0.000 0.822 161 A HN 0.570 nan 8.150 nan 0.000 0.447 162 C N -1.926 117.471 119.300 0.162 0.000 2.432 162 C HA -0.072 4.386 4.460 -0.003 0.000 0.280 162 C C 2.432 177.622 174.990 0.334 0.000 1.353 162 C CA 1.034 60.181 59.018 0.215 0.000 1.766 162 C CB -1.562 26.284 27.740 0.177 0.000 1.924 162 C HN 0.681 nan 8.230 nan 0.000 0.509 163 Y N 1.758 122.189 120.300 0.218 0.000 2.242 163 Y HA 0.001 4.548 4.550 -0.004 0.000 0.291 163 Y C 2.202 178.190 175.900 0.147 0.000 1.137 163 Y CA 1.854 60.103 58.100 0.250 0.000 1.181 163 Y CB -0.431 38.214 38.460 0.308 0.000 0.989 163 Y HN 0.267 nan 8.280 nan 0.000 0.527 164 E N 0.771 121.005 120.200 0.056 0.000 2.515 164 E HA -0.100 4.248 4.350 -0.003 0.000 0.201 164 E C 0.775 177.318 176.600 -0.095 0.000 1.071 164 E CA 0.697 57.051 56.400 -0.078 0.000 0.880 164 E CB -0.163 29.554 29.700 0.029 0.000 0.828 164 E HN 0.597 nan 8.360 nan 0.000 0.540 165 R N -0.628 119.840 120.500 -0.054 0.000 2.600 165 R HA 0.087 4.425 4.340 -0.003 0.000 0.392 165 R C 1.532 177.739 176.300 -0.155 0.000 1.032 165 R CA 0.277 56.358 56.100 -0.031 0.000 1.139 165 R CB 0.398 30.753 30.300 0.091 0.000 1.400 165 R HN -0.005 nan 8.270 nan 0.000 0.566 166 S N 1.104 116.576 115.700 -0.380 0.000 2.584 166 S HA -0.160 4.308 4.470 -0.003 0.000 0.240 166 S C 1.566 175.657 174.600 -0.849 0.000 0.975 166 S CA 1.214 58.846 58.200 -0.947 0.000 0.949 166 S CB -0.283 62.551 63.200 -0.609 0.000 0.761 166 S HN 0.420 nan 8.310 nan 0.000 0.536 167 N N 1.678 120.109 118.700 -0.449 0.000 2.416 167 N HA -0.083 4.655 4.740 -0.003 0.000 0.177 167 N C 0.958 176.354 175.510 -0.189 0.000 1.036 167 N CA 0.853 53.730 53.050 -0.289 0.000 0.901 167 N CB -0.622 37.741 38.487 -0.206 0.000 0.976 167 N HN 0.618 nan 8.380 nan 0.000 0.444 168 E N -0.409 119.702 120.200 -0.148 0.000 2.512 168 E HA 0.015 4.363 4.350 -0.003 0.000 0.195 168 E C -0.650 176.049 176.600 0.164 0.000 1.083 168 E CA 0.086 56.512 56.400 0.043 0.000 0.873 168 E CB -0.234 29.543 29.700 0.129 0.000 0.897 168 E HN 0.658 nan 8.360 nan 0.000 0.514 169 Y N -3.262 117.050 120.300 0.020 0.000 2.677 169 Y HA 0.320 4.868 4.550 -0.002 0.000 0.334 169 Y C -1.089 174.828 175.900 0.027 0.000 1.196 169 Y CA -1.675 56.441 58.100 0.026 0.000 1.059 169 Y CB 0.609 39.087 38.460 0.031 0.000 1.315 169 Y HN -0.344 nan 8.280 nan 0.000 0.455 170 Q N 2.553 122.470 119.800 0.195 0.000 2.296 170 Q HA 0.418 4.757 4.340 -0.003 0.000 0.263 170 Q C -1.407 174.687 176.000 0.156 0.000 1.026 170 Q CA -0.082 55.785 55.803 0.107 0.000 0.912 170 Q CB 1.527 30.326 28.738 0.102 0.000 1.198 170 Q HN 0.736 nan 8.270 nan 0.000 0.407 171 L N 3.913 125.166 121.223 0.050 0.000 2.470 171 L HA 0.431 4.770 4.340 -0.003 0.000 0.268 171 L C -0.328 176.584 176.870 0.070 0.000 0.964 171 L CA -0.720 54.179 54.840 0.097 0.000 0.839 171 L CB 1.519 43.615 42.059 0.061 0.000 1.276 171 L HN 0.624 nan 8.230 nan 0.000 0.403 172 I N 0.274 120.905 120.570 0.102 0.000 3.161 172 I HA 0.095 4.264 4.170 -0.003 0.000 0.284 172 I C 0.108 176.286 176.117 0.101 0.000 1.252 172 I CA -0.005 61.352 61.300 0.095 0.000 1.374 172 I CB 0.426 38.495 38.000 0.114 0.000 1.359 172 I HN 0.630 nan 8.210 nan 0.000 0.606 173 D N 2.524 122.972 120.400 0.081 0.000 2.162 173 D HA -0.060 4.578 4.640 -0.003 0.000 0.203 173 D C 1.924 178.281 176.300 0.094 0.000 0.967 173 D CA 1.477 55.520 54.000 0.072 0.000 0.840 173 D CB -0.104 40.712 40.800 0.027 0.000 0.972 173 D HN 0.871 nan 8.370 nan 0.000 0.482 174 C N 0.848 120.213 119.300 0.108 0.000 2.526 174 C HA 0.520 4.978 4.460 -0.003 0.000 0.286 174 C C 2.421 177.534 174.990 0.206 0.000 1.416 174 C CA -0.522 58.564 59.018 0.112 0.000 1.671 174 C CB -1.413 26.460 27.740 0.222 0.000 1.650 174 C HN 0.140 nan 8.230 nan 0.000 0.590 175 A N 1.561 124.482 122.820 0.169 0.000 1.849 175 A HA -0.306 4.012 4.320 -0.003 0.000 0.216 175 A C 2.330 179.846 177.584 -0.113 0.000 1.225 175 A CA 2.313 54.401 52.037 0.086 0.000 0.653 175 A CB -1.211 17.927 19.000 0.229 0.000 0.844 175 A HN 0.661 nan 8.150 nan 0.000 0.453 176 Q N -2.167 117.589 119.800 -0.073 0.000 2.112 176 Q HA -0.258 4.080 4.340 -0.003 0.000 0.206 176 Q C 1.941 177.915 176.000 -0.043 0.000 0.987 176 Q CA 2.379 58.105 55.803 -0.129 0.000 0.858 176 Q CB -0.433 28.392 28.738 0.145 0.000 0.905 176 Q HN 0.733 nan 8.270 nan 0.000 0.420 177 Y N 0.013 120.252 120.300 -0.102 0.000 2.030 177 Y HA -0.318 4.230 4.550 -0.004 0.000 0.274 177 Y C 1.658 177.447 175.900 -0.186 0.000 1.153 177 Y CA 2.302 60.295 58.100 -0.179 0.000 1.115 177 Y CB -0.668 37.590 38.460 -0.337 0.000 0.969 177 Y HN 0.190 nan 8.280 nan 0.000 0.488 178 F N -0.124 119.780 119.950 -0.076 0.000 2.134 178 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 178 F C 2.365 177.984 175.800 -0.301 0.000 1.097 178 F CA 1.316 59.201 58.000 -0.191 0.000 1.264 178 F CB -1.000 37.986 39.000 -0.023 0.000 1.001 178 F HN 0.083 nan 8.300 nan 0.000 0.479 179 L N -0.373 120.704 121.223 -0.243 0.000 2.191 179 L HA -0.220 4.118 4.340 -0.003 0.000 0.212 179 L C 1.449 178.050 176.870 -0.448 0.000 1.103 179 L CA 1.168 55.639 54.840 -0.616 0.000 0.769 179 L CB -0.578 40.568 42.059 -1.522 0.000 0.908 179 L HN 0.068 nan 8.230 nan 0.000 0.438 180 D N 0.652 120.923 120.400 -0.215 0.000 2.363 180 D HA -0.048 4.590 4.640 -0.003 0.000 0.226 180 D C 0.822 177.086 176.300 -0.060 0.000 1.020 180 D CA 0.666 54.681 54.000 0.025 0.000 0.892 180 D CB 0.174 41.006 40.800 0.053 0.000 0.900 180 D HN 0.501 nan 8.370 nan 0.000 0.531 181 K N 0.381 120.708 120.400 -0.121 0.000 3.320 181 K HA 0.164 4.482 4.320 -0.003 0.000 0.194 181 K C 0.773 177.310 176.600 -0.104 0.000 1.085 181 K CA -0.254 55.965 56.287 -0.112 0.000 0.901 181 K CB 0.249 32.649 32.500 -0.167 0.000 0.765 181 K HN -0.154 nan 8.250 nan 0.000 0.480 182 I N 1.105 121.636 120.570 -0.065 0.000 2.315 182 I HA -0.216 3.952 4.170 -0.003 0.000 0.248 182 I C 1.279 177.340 176.117 -0.093 0.000 1.117 182 I CA 1.106 62.390 61.300 -0.026 0.000 1.404 182 I CB -0.700 37.323 38.000 0.040 0.000 1.071 182 I HN 0.304 nan 8.210 nan 0.000 0.419 183 D N 1.341 121.693 120.400 -0.080 0.000 2.221 183 D HA -0.111 4.527 4.640 -0.003 0.000 0.204 183 D C 2.295 178.512 176.300 -0.138 0.000 0.982 183 D CA 1.139 55.081 54.000 -0.096 0.000 0.857 183 D CB 0.152 40.921 40.800 -0.051 0.000 0.934 183 D HN 0.304 nan 8.370 nan 0.000 0.475 184 V N 1.125 120.946 119.914 -0.155 0.000 2.426 184 V HA -0.075 4.043 4.120 -0.003 0.000 0.242 184 V C 2.534 178.382 176.094 -0.410 0.000 1.036 184 V CA 0.493 62.705 62.300 -0.146 0.000 1.044 184 V CB -0.274 31.522 31.823 -0.045 0.000 0.688 184 V HN 0.090 nan 8.190 nan 0.000 0.462 185 I N 1.580 121.728 120.570 -0.704 0.000 2.454 185 I HA -0.231 3.937 4.170 -0.003 0.000 0.254 185 I C 2.484 178.153 176.117 -0.746 0.000 1.156 185 I CA 1.721 62.288 61.300 -1.222 0.000 1.433 185 I CB -0.460 37.104 38.000 -0.727 0.000 1.082 185 I HN 0.455 nan 8.210 nan 0.000 0.432 186 K N 0.525 120.507 120.400 -0.696 0.000 2.365 186 K HA -0.036 4.282 4.320 -0.003 0.000 0.199 186 K C 0.721 177.029 176.600 -0.485 0.000 1.045 186 K CA 0.373 56.053 56.287 -1.011 0.000 0.962 186 K CB -0.090 31.651 32.500 -1.266 0.000 0.759 186 K HN 0.182 nan 8.250 nan 0.000 0.469 187 Q N 2.259 121.900 119.800 -0.265 0.000 2.361 187 Q HA -0.052 4.286 4.340 -0.003 0.000 0.276 187 Q C 0.328 176.312 176.000 -0.026 0.000 1.022 187 Q CA 0.573 56.319 55.803 -0.096 0.000 0.898 187 Q CB 0.701 29.438 28.738 -0.002 0.000 1.246 187 Q HN 0.443 nan 8.270 nan 0.000 0.410 188 D N 0.898 121.286 120.400 -0.020 0.000 2.347 188 D HA -0.108 4.530 4.640 -0.003 0.000 0.215 188 D C 0.381 176.693 176.300 0.021 0.000 0.976 188 D CA 0.492 54.494 54.000 0.003 0.000 0.884 188 D CB 0.250 41.047 40.800 -0.005 0.000 0.915 188 D HN 0.587 nan 8.370 nan 0.000 0.526 189 D N -0.168 120.249 120.400 0.027 0.000 2.395 189 D HA -0.110 4.528 4.640 -0.003 0.000 0.213 189 D C 0.385 176.703 176.300 0.029 0.000 1.110 189 D CA -0.678 53.331 54.000 0.015 0.000 0.835 189 D CB -0.655 40.148 40.800 0.004 0.000 0.965 189 D HN 0.100 nan 8.370 nan 0.000 0.505 190 Y N 2.236 122.503 120.300 -0.054 0.000 2.729 190 Y HA 0.198 4.746 4.550 -0.004 0.000 0.331 190 Y C -0.656 175.223 175.900 -0.034 0.000 1.208 190 Y CA -0.343 57.727 58.100 -0.050 0.000 1.521 190 Y CB 0.679 39.095 38.460 -0.072 0.000 1.233 190 Y HN -0.134 nan 8.280 nan 0.000 0.539 191 V N 10.087 129.609 119.914 -0.653 0.000 2.376 191 V HA 0.473 4.591 4.120 -0.003 0.000 0.287 191 V C -2.471 173.205 176.094 -0.697 0.000 1.015 191 V CA -2.495 59.469 62.300 -0.560 0.000 0.834 191 V CB 1.113 32.786 31.823 -0.251 0.000 1.001 191 V HN 0.775 nan 8.190 nan 0.000 0.428 192 P HA 0.150 nan 4.420 nan 0.000 0.262 192 P C -0.076 177.141 177.300 -0.140 0.000 1.182 192 P CA 0.422 63.320 63.100 -0.338 0.000 0.761 192 P CB 0.400 32.021 31.700 -0.132 0.000 0.795 193 S N 1.518 117.204 115.700 -0.025 0.000 2.661 193 S HA 0.170 4.638 4.470 -0.003 0.000 0.265 193 S C 0.837 175.439 174.600 0.003 0.000 1.225 193 S CA -0.406 57.792 58.200 -0.004 0.000 0.986 193 S CB 0.499 63.725 63.200 0.043 0.000 1.008 193 S HN 0.333 nan 8.310 nan 0.000 0.565 194 D N -0.110 120.282 120.400 -0.013 0.000 2.224 194 D HA -0.039 4.600 4.640 -0.003 0.000 0.205 194 D C 1.868 178.152 176.300 -0.028 0.000 0.965 194 D CA 0.928 54.910 54.000 -0.030 0.000 0.852 194 D CB -0.305 40.466 40.800 -0.049 0.000 0.947 194 D HN 0.617 nan 8.370 nan 0.000 0.494 195 Q N 0.915 120.710 119.800 -0.008 0.000 2.172 195 Q HA -0.099 4.239 4.340 -0.003 0.000 0.200 195 Q C 0.993 176.970 176.000 -0.038 0.000 0.964 195 Q CA 1.251 57.029 55.803 -0.042 0.000 0.855 195 Q CB -0.072 28.665 28.738 -0.001 0.000 0.918 195 Q HN 0.077 nan 8.270 nan 0.000 0.444 196 D N -0.521 119.949 120.400 0.117 0.000 2.350 196 D HA -0.067 4.571 4.640 -0.003 0.000 0.216 196 D C 1.410 177.850 176.300 0.233 0.000 0.968 196 D CA 0.660 54.824 54.000 0.272 0.000 0.894 196 D CB 0.178 41.241 40.800 0.438 0.000 0.909 196 D HN 0.372 nan 8.370 nan 0.000 0.520 197 L N -0.534 120.741 121.223 0.087 0.000 2.221 197 L HA 0.082 4.420 4.340 -0.003 0.000 0.202 197 L C 2.355 179.226 176.870 0.001 0.000 1.074 197 L CA 0.235 55.107 54.840 0.053 0.000 0.795 197 L CB -0.314 41.745 42.059 0.001 0.000 0.960 197 L HN -0.077 nan 8.230 nan 0.000 0.458 198 L N -0.016 121.171 121.223 -0.060 0.000 2.265 198 L HA -0.105 4.233 4.340 -0.003 0.000 0.215 198 L C 2.677 179.467 176.870 -0.133 0.000 1.117 198 L CA 0.780 55.556 54.840 -0.106 0.000 0.782 198 L CB -0.419 41.557 42.059 -0.139 0.000 0.914 198 L HN 0.289 nan 8.230 nan 0.000 0.441 199 R N -0.807 119.592 120.500 -0.168 0.000 2.189 199 R HA 0.091 4.429 4.340 -0.003 0.000 0.203 199 R C 0.902 177.253 176.300 0.085 0.000 1.012 199 R CA 0.045 55.988 56.100 -0.261 0.000 1.015 199 R CB -0.698 29.113 30.300 -0.815 0.000 0.938 199 R HN 0.275 nan 8.270 nan 0.000 0.472 200 C N 2.470 121.942 119.300 0.286 0.000 2.702 200 C HA 0.136 4.594 4.460 -0.003 0.000 0.411 200 C C 0.696 175.792 174.990 0.176 0.000 1.286 200 C CA -0.137 59.094 59.018 0.355 0.000 1.979 200 C CB -0.104 27.755 27.740 0.199 0.000 2.728 200 C HN 0.257 nan 8.230 nan 0.000 0.652 201 R N 3.808 124.395 120.500 0.146 0.000 2.483 201 R HA 0.661 5.000 4.340 -0.003 0.000 0.303 201 R C -1.887 174.439 176.300 0.044 0.000 0.987 201 R CA -0.295 55.854 56.100 0.082 0.000 0.881 201 R CB 1.450 31.811 30.300 0.101 0.000 1.177 201 R HN 0.657 nan 8.270 nan 0.000 0.451 202 V N 5.669 125.593 119.914 0.017 0.000 2.709 202 V HA 0.403 4.522 4.120 -0.003 0.000 0.308 202 V C 0.219 176.314 176.094 0.001 0.000 1.062 202 V CA -0.943 61.359 62.300 0.003 0.000 0.901 202 V CB 2.402 34.212 31.823 -0.021 0.000 1.003 202 V HN 0.679 nan 8.190 nan 0.000 0.425 203 L N 3.568 124.801 121.223 0.018 0.000 2.426 203 L HA 0.418 4.756 4.340 -0.003 0.000 0.271 203 L C 0.248 177.136 176.870 0.030 0.000 1.169 203 L CA 0.373 55.233 54.840 0.034 0.000 0.836 203 L CB 1.299 43.388 42.059 0.049 0.000 1.112 203 L HN 0.719 nan 8.230 nan 0.000 0.465 204 T N 2.589 117.176 114.554 0.055 0.000 2.795 204 T HA 0.386 4.734 4.350 -0.003 0.000 0.282 204 T C -0.410 174.409 174.700 0.197 0.000 0.980 204 T CA -0.504 61.650 62.100 0.089 0.000 1.012 204 T CB 1.078 69.996 68.868 0.083 0.000 0.936 204 T HN 0.677 nan 8.240 nan 0.000 0.457 205 S N 1.910 117.791 115.700 0.301 0.000 2.774 205 S HA 0.807 5.275 4.470 -0.003 0.000 0.297 205 S C 0.214 175.002 174.600 0.314 0.000 1.143 205 S CA -0.208 58.149 58.200 0.262 0.000 1.090 205 S CB 0.893 64.199 63.200 0.178 0.000 1.019 205 S HN 1.393 nan 8.310 nan 0.000 0.482 206 G N 2.365 111.303 108.800 0.229 0.000 2.466 206 G HA2 0.014 3.972 3.960 -0.003 0.000 0.316 206 G HA3 0.014 3.972 3.960 -0.003 0.000 0.316 206 G C -1.172 173.773 174.900 0.074 0.000 1.270 206 G CA -0.586 44.543 45.100 0.049 0.000 0.982 206 G HN 1.001 nan 8.290 nan 0.000 0.506 207 I N 0.030 120.497 120.570 -0.172 0.000 2.433 207 I HA 0.655 4.824 4.170 -0.003 0.000 0.292 207 I C -0.816 175.155 176.117 -0.242 0.000 1.001 207 I CA -0.619 60.694 61.300 0.021 0.000 1.119 207 I CB 1.650 39.727 38.000 0.128 0.000 1.289 207 I HN 0.323 nan 8.210 nan 0.000 0.438 208 F N 3.249 123.288 119.950 0.148 0.000 2.529 208 F HA 0.386 4.911 4.527 -0.003 0.000 0.320 208 F C 0.092 175.896 175.800 0.008 0.000 1.118 208 F CA -0.847 57.198 58.000 0.074 0.000 0.915 208 F CB 1.663 40.687 39.000 0.039 0.000 1.161 208 F HN 0.392 nan 8.300 nan 0.000 0.445 209 E N 2.081 122.309 120.200 0.047 0.000 2.092 209 E HA 0.373 4.721 4.350 -0.003 0.000 0.271 209 E C -1.114 175.359 176.600 -0.212 0.000 0.919 209 E CA -0.429 55.788 56.400 -0.306 0.000 0.760 209 E CB 0.973 30.372 29.700 -0.501 0.000 1.106 209 E HN 0.610 nan 8.360 nan 0.000 0.408 210 T N 5.356 119.809 114.554 -0.168 0.000 2.743 210 T HA 0.253 4.601 4.350 -0.003 0.000 0.293 210 T C -0.541 174.160 174.700 0.001 0.000 0.945 210 T CA -0.529 61.553 62.100 -0.030 0.000 1.030 210 T CB 0.640 69.538 68.868 0.051 0.000 0.912 210 T HN 0.348 nan 8.240 nan 0.000 0.483 211 K N 4.163 124.560 120.400 -0.005 0.000 2.404 211 K HA 0.488 4.806 4.320 -0.003 0.000 0.257 211 K C -0.587 176.120 176.600 0.178 0.000 1.026 211 K CA -0.662 55.619 56.287 -0.010 0.000 0.951 211 K CB 0.693 33.053 32.500 -0.233 0.000 1.203 211 K HN 0.566 nan 8.250 nan 0.000 0.446 212 F N -0.331 119.695 119.950 0.126 0.000 2.631 212 F HA 0.608 5.133 4.527 -0.003 0.000 0.350 212 F C -0.409 175.502 175.800 0.185 0.000 1.080 212 F CA -1.321 56.749 58.000 0.116 0.000 1.026 212 F CB 1.129 40.172 39.000 0.072 0.000 1.347 212 F HN 0.323 nan 8.300 nan 0.000 0.501 213 Q N 0.635 120.630 119.800 0.325 0.000 2.389 213 Q HA 0.735 5.073 4.340 -0.003 0.000 0.277 213 Q C -2.301 173.826 176.000 0.212 0.000 1.082 213 Q CA -0.932 54.995 55.803 0.208 0.000 0.810 213 Q CB 2.846 31.668 28.738 0.140 0.000 1.374 213 Q HN 0.755 nan 8.270 nan 0.000 0.422 214 V N 3.621 123.637 119.914 0.170 0.000 2.567 214 V HA 0.246 4.364 4.120 -0.003 0.000 0.298 214 V C -1.058 175.096 176.094 0.100 0.000 1.047 214 V CA -0.660 61.682 62.300 0.071 0.000 0.880 214 V CB 1.825 33.595 31.823 -0.088 0.000 1.009 214 V HN 1.033 nan 8.190 nan 0.000 0.429 215 D N 3.851 124.295 120.400 0.073 0.000 2.686 215 D HA -0.193 4.445 4.640 -0.003 0.000 0.235 215 D C 0.641 176.975 176.300 0.056 0.000 1.160 215 D CA 1.194 55.231 54.000 0.061 0.000 0.645 215 D CB -0.613 40.220 40.800 0.055 0.000 1.039 215 D HN 0.974 nan 8.370 nan 0.000 0.423 216 K N -2.501 117.933 120.400 0.056 0.000 3.148 216 K HA -0.195 4.123 4.320 -0.003 0.000 0.267 216 K C -0.590 176.020 176.600 0.017 0.000 0.996 216 K CA 0.623 56.931 56.287 0.035 0.000 0.737 216 K CB -1.042 31.471 32.500 0.022 0.000 1.308 216 K HN 0.243 nan 8.250 nan 0.000 0.470 217 V N 0.919 120.858 119.914 0.042 0.000 2.686 217 V HA 0.281 4.399 4.120 -0.003 0.000 0.306 217 V C -0.168 175.932 176.094 0.009 0.000 1.065 217 V CA -1.076 61.215 62.300 -0.016 0.000 0.894 217 V CB 2.026 33.884 31.823 0.057 0.000 1.004 217 V HN 0.235 nan 8.190 nan 0.000 0.424 218 N N 2.860 121.443 118.700 -0.196 0.000 2.473 218 N HA 0.650 5.389 4.740 -0.003 0.000 0.291 218 N C -1.291 173.964 175.510 -0.424 0.000 1.083 218 N CA -0.145 52.797 53.050 -0.180 0.000 0.951 218 N CB 1.948 40.322 38.487 -0.189 0.000 1.164 218 N HN 0.422 nan 8.380 nan 0.000 0.480 219 F N 0.058 119.754 119.950 -0.423 0.000 2.563 219 F HA 0.345 4.870 4.527 -0.002 0.000 0.316 219 F C 0.340 175.987 175.800 -0.254 0.000 1.076 219 F CA -0.551 57.166 58.000 -0.472 0.000 0.921 219 F CB 1.551 39.983 39.000 -0.947 0.000 1.209 219 F HN 0.332 nan 8.300 nan 0.000 0.462 220 H N 2.836 121.854 119.070 -0.088 0.000 2.953 220 H HA 0.329 4.883 4.556 -0.003 0.000 0.290 220 H C -0.763 174.506 175.328 -0.098 0.000 1.113 220 H CA -0.883 55.087 56.048 -0.130 0.000 1.454 220 H CB 1.766 31.482 29.762 -0.076 0.000 1.525 220 H HN 0.511 nan 8.280 nan 0.000 0.505 221 M N 2.891 122.521 119.600 0.050 0.000 2.233 221 M HA 0.252 4.730 4.480 -0.003 0.000 0.350 221 M C -1.414 174.771 176.300 -0.190 0.000 1.176 221 M CA 0.133 55.499 55.300 0.111 0.000 1.150 221 M CB 0.260 33.017 32.600 0.262 0.000 1.530 221 M HN 0.356 nan 8.290 nan 0.000 0.459 222 F N 2.807 122.839 119.950 0.136 0.000 2.499 222 F HA 0.337 4.862 4.527 -0.003 0.000 0.333 222 F C -0.606 175.241 175.800 0.077 0.000 1.138 222 F CA -0.985 57.081 58.000 0.110 0.000 0.945 222 F CB 1.280 40.337 39.000 0.096 0.000 1.181 222 F HN 0.432 nan 8.300 nan 0.000 0.435 223 D N 3.298 123.864 120.400 0.277 0.000 2.217 223 D HA 0.633 5.272 4.640 -0.003 0.000 0.243 223 D C -0.995 175.485 176.300 0.299 0.000 1.054 223 D CA -0.226 53.896 54.000 0.203 0.000 0.838 223 D CB 1.757 42.630 40.800 0.120 0.000 1.162 223 D HN 0.296 nan 8.370 nan 0.000 0.472 224 V N 0.294 120.349 119.914 0.235 0.000 3.158 224 V HA 0.913 5.031 4.120 -0.003 0.000 0.311 224 V C 0.568 176.875 176.094 0.356 0.000 1.181 224 V CA -1.085 61.414 62.300 0.331 0.000 1.054 224 V CB 1.254 33.275 31.823 0.331 0.000 1.085 224 V HN 0.539 nan 8.190 nan 0.000 0.446 225 G N 0.061 109.111 108.800 0.417 0.000 2.364 225 G HA2 0.461 4.419 3.960 -0.003 0.000 0.267 225 G HA3 0.461 4.419 3.960 -0.003 0.000 0.267 225 G C 0.856 176.004 174.900 0.412 0.000 1.233 225 G CA 0.155 45.451 45.100 0.327 0.000 0.885 225 G HN 1.481 nan 8.290 nan 0.000 0.490 226 G N 1.531 110.516 108.800 0.308 0.000 2.511 226 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.217 226 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.217 226 G C 0.960 175.991 174.900 0.219 0.000 1.133 226 G CA 0.015 45.320 45.100 0.342 0.000 0.792 226 G HN 0.590 nan 8.290 nan 0.000 0.539 227 Q N -0.182 119.702 119.800 0.139 0.000 2.624 227 Q HA 0.119 4.457 4.340 -0.003 0.000 0.256 227 Q C 1.384 177.384 176.000 0.001 0.000 1.119 227 Q CA 0.074 55.920 55.803 0.071 0.000 0.995 227 Q CB 0.584 29.359 28.738 0.062 0.000 1.318 227 Q HN 0.274 nan 8.270 nan 0.000 0.534 228 R N 0.518 121.006 120.500 -0.019 0.000 2.057 228 R HA -0.122 4.217 4.340 -0.003 0.000 0.229 228 R C 1.485 177.715 176.300 -0.117 0.000 1.136 228 R CA 1.742 57.794 56.100 -0.080 0.000 0.952 228 R CB -0.142 30.136 30.300 -0.036 0.000 0.848 228 R HN 0.663 nan 8.270 nan 0.000 0.430 229 D N 0.637 120.999 120.400 -0.062 0.000 2.354 229 D HA -0.141 4.497 4.640 -0.003 0.000 0.216 229 D C 1.313 177.569 176.300 -0.073 0.000 0.970 229 D CA 0.813 54.779 54.000 -0.057 0.000 0.905 229 D CB 0.007 40.794 40.800 -0.021 0.000 0.903 229 D HN 0.219 nan 8.370 nan 0.000 0.508 230 E N 0.380 120.527 120.200 -0.088 0.000 2.216 230 E HA 0.063 4.412 4.350 -0.003 0.000 0.192 230 E C 1.905 178.349 176.600 -0.261 0.000 0.973 230 E CA 0.096 56.455 56.400 -0.069 0.000 0.851 230 E CB -0.066 29.663 29.700 0.049 0.000 0.804 230 E HN 0.326 nan 8.360 nan 0.000 0.477 231 R N 1.310 121.473 120.500 -0.561 0.000 2.226 231 R HA -0.160 4.178 4.340 -0.003 0.000 0.246 231 R C 2.315 178.218 176.300 -0.663 0.000 1.161 231 R CA 1.455 56.816 56.100 -1.231 0.000 0.997 231 R CB -0.473 29.145 30.300 -1.137 0.000 0.870 231 R HN 0.187 nan 8.270 nan 0.000 0.465 232 R N 0.935 121.244 120.500 -0.318 0.000 2.237 232 R HA -0.082 4.256 4.340 -0.003 0.000 0.219 232 R C 1.076 177.315 176.300 -0.103 0.000 1.080 232 R CA 1.263 57.261 56.100 -0.171 0.000 0.995 232 R CB -0.092 30.141 30.300 -0.112 0.000 0.875 232 R HN 0.145 nan 8.270 nan 0.000 0.462 233 K N -0.447 119.926 120.400 -0.046 0.000 2.379 233 K HA 0.030 4.348 4.320 -0.003 0.000 0.194 233 K C 1.194 177.900 176.600 0.176 0.000 1.031 233 K CA 0.243 56.561 56.287 0.052 0.000 1.037 233 K CB 0.060 32.613 32.500 0.087 0.000 0.824 233 K HN 0.098 nan 8.250 nan 0.000 0.516 234 W N 1.583 122.861 121.300 -0.037 0.000 2.317 234 W HA -0.174 4.484 4.660 -0.003 0.000 0.318 234 W C 1.916 178.299 176.519 -0.225 0.000 1.227 234 W CA 0.156 57.516 57.345 0.025 0.000 1.269 234 W CB -1.017 28.545 29.460 0.171 0.000 1.155 234 W HN 0.009 nan 8.180 nan 0.000 0.484 235 I N 1.180 121.474 120.570 -0.460 0.000 2.290 235 I HA -0.340 3.829 4.170 -0.003 0.000 0.253 235 I C 1.674 177.576 176.117 -0.360 0.000 1.112 235 I CA 1.824 62.561 61.300 -0.937 0.000 1.377 235 I CB -0.784 36.833 38.000 -0.639 0.000 1.060 235 I HN 0.230 nan 8.210 nan 0.000 0.428 236 Q N -0.963 118.738 119.800 -0.165 0.000 2.561 236 Q HA -0.150 4.188 4.340 -0.003 0.000 0.217 236 Q C 1.716 177.670 176.000 -0.077 0.000 0.980 236 Q CA 0.959 56.700 55.803 -0.104 0.000 0.927 236 Q CB -0.003 28.697 28.738 -0.063 0.000 0.980 236 Q HN 0.591 nan 8.270 nan 0.000 0.525 237 C N -1.758 117.540 119.300 -0.004 0.000 3.724 237 C HA 0.191 4.649 4.460 -0.003 0.000 0.327 237 C C 1.538 176.589 174.990 0.101 0.000 1.490 237 C CA -0.656 58.313 59.018 -0.082 0.000 1.825 237 C CB -0.391 27.215 27.740 -0.224 0.000 2.613 237 C HN 0.403 nan 8.230 nan 0.000 0.692 238 F N 2.336 122.223 119.950 -0.106 0.000 2.134 238 F HA -0.046 4.479 4.527 -0.003 0.000 0.299 238 F C 1.462 177.214 175.800 -0.080 0.000 1.097 238 F CA 0.829 58.794 58.000 -0.058 0.000 1.264 238 F CB -0.909 38.077 39.000 -0.022 0.000 1.001 238 F HN 0.304 nan 8.300 nan 0.000 0.479 239 N N 1.359 120.103 118.700 0.073 0.000 2.452 239 N HA -0.086 4.653 4.740 -0.003 0.000 0.266 239 N C -1.066 174.436 175.510 -0.013 0.000 1.209 239 N CA 0.109 53.156 53.050 -0.004 0.000 0.929 239 N CB -0.029 38.424 38.487 -0.057 0.000 1.063 239 N HN 0.171 nan 8.380 nan 0.000 0.472 240 D N 1.379 121.776 120.400 -0.006 0.000 3.729 240 D HA -0.160 4.478 4.640 -0.003 0.000 0.242 240 D C -1.188 175.112 176.300 -0.001 0.000 1.091 240 D CA 0.369 54.368 54.000 -0.002 0.000 1.096 240 D CB -0.656 40.144 40.800 0.000 0.000 0.901 240 D HN 0.241 nan 8.370 nan 0.000 0.416 241 V N 1.216 121.130 119.914 -0.001 0.000 2.623 241 V HA 0.303 4.421 4.120 -0.003 0.000 0.304 241 V C 1.329 177.434 176.094 0.020 0.000 1.054 241 V CA 0.058 62.364 62.300 0.010 0.000 0.882 241 V CB 2.212 34.019 31.823 -0.027 0.000 1.002 241 V HN 0.445 nan 8.190 nan 0.000 0.424 242 T N 4.872 119.449 114.554 0.037 0.000 2.595 242 T HA 0.156 4.504 4.350 -0.003 0.000 0.264 242 T C 0.595 175.308 174.700 0.022 0.000 1.058 242 T CA 2.007 64.109 62.100 0.004 0.000 1.166 242 T CB -0.069 68.764 68.868 -0.057 0.000 0.863 242 T HN 1.372 nan 8.240 nan 0.000 0.415 243 A N -0.602 122.252 122.820 0.056 0.000 2.602 243 A HA 0.730 5.048 4.320 -0.003 0.000 0.290 243 A C -1.648 176.007 177.584 0.118 0.000 1.114 243 A CA -0.800 51.298 52.037 0.102 0.000 0.683 243 A CB 1.075 20.155 19.000 0.134 0.000 1.281 243 A HN 0.316 nan 8.150 nan 0.000 0.416 244 I N 0.865 121.528 120.570 0.154 0.000 2.404 244 I HA 0.375 4.543 4.170 -0.003 0.000 0.293 244 I C -0.892 175.353 176.117 0.214 0.000 0.992 244 I CA -0.349 61.040 61.300 0.149 0.000 1.149 244 I CB 1.596 39.684 38.000 0.148 0.000 1.315 244 I HN 0.443 nan 8.210 nan 0.000 0.446 245 I N 6.606 127.251 120.570 0.126 0.000 2.307 245 I HA 0.198 4.366 4.170 -0.003 0.000 0.287 245 I C -0.610 175.530 176.117 0.038 0.000 1.054 245 I CA -0.358 60.968 61.300 0.043 0.000 1.218 245 I CB 0.567 38.444 38.000 -0.205 0.000 1.398 245 I HN 0.380 nan 8.210 nan 0.000 0.475 246 F N 7.644 127.630 119.950 0.059 0.000 2.411 246 F HA 0.472 4.997 4.527 -0.004 0.000 0.350 246 F C -0.115 175.680 175.800 -0.008 0.000 1.114 246 F CA -0.405 57.629 58.000 0.056 0.000 1.135 246 F CB 0.946 40.056 39.000 0.184 0.000 1.120 246 F HN 0.017 nan 8.300 nan 0.000 0.495 247 V N 6.338 125.921 119.914 -0.551 0.000 2.472 247 V HA 0.621 4.739 4.120 -0.003 0.000 0.290 247 V C -0.578 175.310 176.094 -0.344 0.000 1.037 247 V CA -0.834 61.273 62.300 -0.322 0.000 0.908 247 V CB 1.427 33.090 31.823 -0.266 0.000 0.985 247 V HN 0.538 nan 8.190 nan 0.000 0.454 248 V N 2.630 122.449 119.914 -0.159 0.000 2.686 248 V HA 0.628 4.746 4.120 -0.003 0.000 0.306 248 V C 0.314 176.390 176.094 -0.031 0.000 1.065 248 V CA -0.661 61.582 62.300 -0.094 0.000 0.894 248 V CB 2.016 33.693 31.823 -0.244 0.000 1.004 248 V HN 0.995 nan 8.190 nan 0.000 0.424 249 A N 2.630 125.465 122.820 0.025 0.000 2.990 249 A HA 0.339 4.657 4.320 -0.003 0.000 0.282 249 A C 1.402 179.017 177.584 0.051 0.000 1.688 249 A CA -0.008 52.048 52.037 0.032 0.000 1.391 249 A CB -0.384 18.639 19.000 0.040 0.000 1.112 249 A HN 0.876 nan 8.150 nan 0.000 0.588 250 S N 0.705 116.426 115.700 0.035 0.000 2.462 250 S HA -0.182 4.286 4.470 -0.003 0.000 0.243 250 S C 2.120 176.767 174.600 0.079 0.000 1.003 250 S CA 1.830 60.057 58.200 0.046 0.000 0.970 250 S CB -0.109 63.111 63.200 0.034 0.000 0.762 250 S HN 1.044 nan 8.310 nan 0.000 0.510 251 S N 0.170 115.911 115.700 0.069 0.000 2.492 251 S HA 0.148 4.616 4.470 -0.003 0.000 0.218 251 S C 1.080 175.686 174.600 0.010 0.000 1.016 251 S CA -0.228 58.019 58.200 0.079 0.000 0.916 251 S CB -0.035 63.175 63.200 0.017 0.000 0.791 251 S HN 0.234 nan 8.310 nan 0.000 0.513 252 S N 2.401 118.104 115.700 0.004 0.000 3.033 252 S HA 0.170 4.638 4.470 -0.003 0.000 0.258 252 S C 0.641 175.230 174.600 -0.018 0.000 1.207 252 S CA -0.397 57.773 58.200 -0.050 0.000 1.248 252 S CB -1.028 62.177 63.200 0.008 0.000 0.932 252 S HN 0.805 nan 8.310 nan 0.000 0.472 253 Y N 0.832 121.083 120.300 -0.081 0.000 2.517 253 Y HA 0.231 4.779 4.550 -0.003 0.000 0.281 253 Y C 1.033 176.869 175.900 -0.106 0.000 1.125 253 Y CA 0.367 58.435 58.100 -0.052 0.000 1.283 253 Y CB -0.401 37.944 38.460 -0.190 0.000 1.042 253 Y HN 0.349 nan 8.280 nan 0.000 0.547 254 N N 0.859 119.010 118.700 -0.914 0.000 2.389 254 N HA 0.229 4.967 4.740 -0.003 0.000 0.260 254 N C -0.784 174.584 175.510 -0.236 0.000 1.191 254 N CA -0.061 52.447 53.050 -0.903 0.000 0.885 254 N CB -0.183 37.460 38.487 -1.408 0.000 1.162 254 N HN 0.422 nan 8.380 nan 0.000 0.512 255 M N -0.212 119.333 119.600 -0.092 0.000 2.667 255 M HA 0.513 4.991 4.480 -0.003 0.000 0.286 255 M C -0.647 175.688 176.300 0.058 0.000 1.270 255 M CA -1.253 54.032 55.300 -0.024 0.000 0.826 255 M CB 2.832 35.387 32.600 -0.076 0.000 1.743 255 M HN -0.058 nan 8.290 nan 0.000 0.460 256 V N -0.630 119.315 119.914 0.051 0.000 2.960 256 V HA 0.727 4.845 4.120 -0.003 0.000 0.315 256 V C -0.241 175.889 176.094 0.060 0.000 1.087 256 V CA -1.111 61.231 62.300 0.069 0.000 0.982 256 V CB 1.538 33.401 31.823 0.066 0.000 1.039 256 V HN 0.878 nan 8.190 nan 0.000 0.437 257 I N -0.001 120.610 120.570 0.069 0.000 2.882 257 I HA 0.444 4.612 4.170 -0.003 0.000 0.286 257 I C 1.421 177.572 176.117 0.057 0.000 1.139 257 I CA -0.362 60.977 61.300 0.066 0.000 1.379 257 I CB 0.418 38.463 38.000 0.075 0.000 1.410 257 I HN 0.645 nan 8.210 nan 0.000 0.594 258 R N 1.613 122.147 120.500 0.055 0.000 2.115 258 R HA -0.092 4.247 4.340 -0.003 0.000 0.226 258 R C 1.768 178.096 176.300 0.047 0.000 1.100 258 R CA 1.352 57.483 56.100 0.052 0.000 0.980 258 R CB -0.221 30.110 30.300 0.052 0.000 0.875 258 R HN 0.730 nan 8.270 nan 0.000 0.445 259 E N 0.517 120.745 120.200 0.046 0.000 2.118 259 E HA -0.204 4.144 4.350 -0.003 0.000 0.195 259 E C 0.745 177.366 176.600 0.034 0.000 0.992 259 E CA 1.823 58.246 56.400 0.038 0.000 0.804 259 E CB 0.051 29.773 29.700 0.037 0.000 0.741 259 E HN 0.570 nan 8.360 nan 0.000 0.458 260 D N -3.443 116.980 120.400 0.038 0.000 2.480 260 D HA 0.036 4.675 4.640 -0.003 0.000 0.276 260 D C -0.354 175.968 176.300 0.037 0.000 1.294 260 D CA -0.331 53.689 54.000 0.034 0.000 0.829 260 D CB -0.218 40.601 40.800 0.032 0.000 1.242 260 D HN -0.125 nan 8.370 nan 0.000 0.513 261 N N 0.612 119.339 118.700 0.044 0.000 2.714 261 N HA -0.220 4.518 4.740 -0.003 0.000 0.252 261 N C 0.106 175.643 175.510 0.044 0.000 1.014 261 N CA 1.245 54.323 53.050 0.047 0.000 0.735 261 N CB -0.602 37.913 38.487 0.048 0.000 0.924 261 N HN 0.627 nan 8.380 nan 0.000 0.540 262 Q N -2.313 117.514 119.800 0.045 0.000 2.329 262 Q HA 0.105 4.443 4.340 -0.003 0.000 0.194 262 Q C -0.474 175.554 176.000 0.046 0.000 0.721 262 Q CA 0.176 56.003 55.803 0.039 0.000 0.890 262 Q CB 0.350 29.106 28.738 0.029 0.000 1.280 262 Q HN 0.213 nan 8.270 nan 0.000 0.431 263 T N 2.532 117.117 114.554 0.052 0.000 2.817 263 T HA 0.037 4.386 4.350 -0.003 0.000 0.295 263 T C -0.084 174.668 174.700 0.087 0.000 0.958 263 T CA -0.076 62.062 62.100 0.063 0.000 1.157 263 T CB 0.156 69.064 68.868 0.068 0.000 0.898 263 T HN 0.151 nan 8.240 nan 0.000 0.536 264 N N 3.274 122.034 118.700 0.099 0.000 2.411 264 N HA -0.031 4.707 4.740 -0.003 0.000 0.261 264 N C 1.361 176.978 175.510 0.179 0.000 1.248 264 N CA 0.119 53.261 53.050 0.153 0.000 0.885 264 N CB 0.471 39.061 38.487 0.172 0.000 1.062 264 N HN 0.525 nan 8.380 nan 0.000 0.471 265 R N 2.206 122.804 120.500 0.164 0.000 2.117 265 R HA -0.199 4.139 4.340 -0.003 0.000 0.243 265 R C 1.731 178.157 176.300 0.210 0.000 1.143 265 R CA 1.315 57.510 56.100 0.157 0.000 0.968 265 R CB -0.160 30.206 30.300 0.109 0.000 0.863 265 R HN 0.544 nan 8.270 nan 0.000 0.444 266 L N 0.682 122.068 121.223 0.272 0.000 2.023 266 L HA -0.132 4.206 4.340 -0.003 0.000 0.205 266 L C 2.325 179.392 176.870 0.328 0.000 1.073 266 L CA 1.776 56.802 54.840 0.310 0.000 0.745 266 L CB -0.615 41.635 42.059 0.319 0.000 0.900 266 L HN -0.001 nan 8.230 nan 0.000 0.435 267 Q N 0.049 120.077 119.800 0.380 0.000 2.112 267 Q HA -0.293 4.046 4.340 -0.003 0.000 0.206 267 Q C 2.166 178.282 176.000 0.193 0.000 0.987 267 Q CA 2.228 58.185 55.803 0.257 0.000 0.858 267 Q CB -0.307 28.524 28.738 0.155 0.000 0.905 267 Q HN 0.634 nan 8.270 nan 0.000 0.420 268 E N -0.539 119.780 120.200 0.199 0.000 2.058 268 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 268 E C 1.714 178.477 176.600 0.272 0.000 0.997 268 E CA 1.692 58.211 56.400 0.197 0.000 0.801 268 E CB -0.615 29.191 29.700 0.176 0.000 0.746 268 E HN 0.410 nan 8.360 nan 0.000 0.450 269 A N 0.288 123.302 122.820 0.322 0.000 2.024 269 A HA -0.134 4.185 4.320 -0.003 0.000 0.220 269 A C 2.234 180.142 177.584 0.539 0.000 1.164 269 A CA 1.328 53.658 52.037 0.489 0.000 0.643 269 A CB -0.582 18.718 19.000 0.500 0.000 0.806 269 A HN 0.368 nan 8.150 nan 0.000 0.451 270 L N -0.578 120.787 121.223 0.237 0.000 2.049 270 L HA -0.122 4.216 4.340 -0.003 0.000 0.203 270 L C 2.129 179.067 176.870 0.113 0.000 1.074 270 L CA 1.041 55.865 54.840 -0.026 0.000 0.749 270 L CB -0.536 41.434 42.059 -0.150 0.000 0.907 270 L HN 0.358 nan 8.230 nan 0.000 0.439 271 N N 0.171 118.954 118.700 0.139 0.000 2.289 271 N HA -0.169 4.569 4.740 -0.003 0.000 0.184 271 N C 1.743 177.370 175.510 0.196 0.000 1.016 271 N CA 0.985 54.113 53.050 0.131 0.000 0.872 271 N CB -0.203 38.351 38.487 0.111 0.000 0.973 271 N HN 0.172 nan 8.380 nan 0.000 0.433 272 L N 0.042 121.453 121.223 0.314 0.000 2.072 272 L HA 0.030 4.368 4.340 -0.003 0.000 0.205 272 L C 1.976 179.111 176.870 0.441 0.000 1.079 272 L CA 1.156 56.264 54.840 0.446 0.000 0.752 272 L CB -0.713 41.721 42.059 0.626 0.000 0.906 272 L HN -0.025 nan 8.230 nan 0.000 0.436 273 F N 0.459 120.498 119.950 0.149 0.000 2.146 273 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 273 F C 2.510 178.276 175.800 -0.056 0.000 1.096 273 F CA 1.953 59.759 58.000 -0.323 0.000 1.275 273 F CB -0.332 38.469 39.000 -0.332 0.000 1.008 273 F HN 0.078 nan 8.300 nan 0.000 0.480 274 K N -0.235 120.135 120.400 -0.050 0.000 2.097 274 K HA -0.148 4.170 4.320 -0.003 0.000 0.206 274 K C 2.210 178.798 176.600 -0.019 0.000 1.049 274 K CA 1.639 57.877 56.287 -0.082 0.000 0.933 274 K CB -0.278 32.224 32.500 0.003 0.000 0.717 274 K HN 0.231 nan 8.250 nan 0.000 0.442 275 S N 0.776 116.513 115.700 0.063 0.000 2.382 275 S HA -0.084 4.384 4.470 -0.003 0.000 0.228 275 S C 1.770 176.445 174.600 0.125 0.000 1.027 275 S CA 0.875 59.141 58.200 0.109 0.000 0.991 275 S CB -0.087 63.224 63.200 0.185 0.000 0.823 275 S HN 0.250 nan 8.310 nan 0.000 0.469 276 I N 0.240 120.881 120.570 0.119 0.000 2.235 276 I HA -0.079 4.090 4.170 -0.003 0.000 0.241 276 I C 2.132 178.241 176.117 -0.014 0.000 1.085 276 I CA 0.866 62.236 61.300 0.115 0.000 1.378 276 I CB -1.239 36.856 38.000 0.158 0.000 1.076 276 I HN 0.537 nan 8.210 nan 0.000 0.415 277 W N 2.707 123.783 121.300 -0.373 0.000 2.338 277 W HA -0.203 4.456 4.660 -0.001 0.000 0.304 277 W C 0.979 177.436 176.519 -0.104 0.000 1.212 277 W CA 1.222 58.361 57.345 -0.343 0.000 1.264 277 W CB -0.161 28.855 29.460 -0.740 0.000 1.142 277 W HN 0.202 nan 8.180 nan 0.000 0.512 278 N N 1.553 120.201 118.700 -0.086 0.000 2.378 278 N HA -0.033 4.705 4.740 -0.003 0.000 0.243 278 N C -0.340 175.087 175.510 -0.140 0.000 1.137 278 N CA 0.119 53.093 53.050 -0.127 0.000 0.862 278 N CB -0.456 38.016 38.487 -0.026 0.000 1.116 278 N HN 0.089 nan 8.380 nan 0.000 0.499 279 N N 1.450 120.062 118.700 -0.146 0.000 2.530 279 N HA 0.056 4.794 4.740 -0.003 0.000 0.277 279 N C 1.197 176.564 175.510 -0.239 0.000 1.168 279 N CA -0.207 52.774 53.050 -0.115 0.000 0.979 279 N CB 1.207 39.726 38.487 0.053 0.000 1.141 279 N HN 0.266 nan 8.380 nan 0.000 0.459 280 R N 1.664 121.917 120.500 -0.411 0.000 2.339 280 R HA 0.045 4.384 4.340 -0.003 0.000 0.199 280 R C 0.258 176.253 176.300 -0.509 0.000 1.018 280 R CA 0.740 56.505 56.100 -0.558 0.000 1.036 280 R CB 0.087 29.907 30.300 -0.800 0.000 0.899 280 R HN 0.582 nan 8.270 nan 0.000 0.473 281 W N 0.399 121.697 121.300 -0.003 0.000 2.702 281 W HA 0.352 5.010 4.660 -0.003 0.000 0.369 281 W C 0.190 176.663 176.519 -0.076 0.000 0.987 281 W CA -0.478 56.876 57.345 0.015 0.000 1.702 281 W CB 0.491 30.055 29.460 0.173 0.000 1.138 281 W HN 0.003 nan 8.180 nan 0.000 0.552 282 L N -0.107 121.103 121.223 -0.022 0.000 3.358 282 L HA 0.305 4.643 4.340 -0.003 0.000 0.301 282 L C 1.577 178.175 176.870 -0.453 0.000 1.276 282 L CA -0.175 54.556 54.840 -0.182 0.000 1.028 282 L CB 0.029 41.981 42.059 -0.179 0.000 1.421 282 L HN -0.280 nan 8.230 nan 0.000 0.604 283 R N 0.338 120.533 120.500 -0.508 0.000 2.339 283 R HA -0.027 4.311 4.340 -0.003 0.000 0.199 283 R C 1.458 177.152 176.300 -1.009 0.000 1.018 283 R CA 1.486 57.081 56.100 -0.842 0.000 1.036 283 R CB -0.046 29.965 30.300 -0.480 0.000 0.899 283 R HN 0.452 nan 8.270 nan 0.000 0.473 284 T N -4.050 110.116 114.554 -0.646 0.000 3.046 284 T HA 0.281 4.629 4.350 -0.003 0.000 0.270 284 T C 0.518 175.118 174.700 -0.166 0.000 0.920 284 T CA -0.425 61.453 62.100 -0.369 0.000 0.874 284 T CB 0.263 69.014 68.868 -0.195 0.000 1.214 284 T HN -0.089 nan 8.240 nan 0.000 0.536 285 I N 3.200 123.675 120.570 -0.158 0.000 2.416 285 I HA 0.315 4.483 4.170 -0.003 0.000 0.288 285 I C 0.090 176.284 176.117 0.128 0.000 1.051 285 I CA -0.444 60.850 61.300 -0.010 0.000 1.375 285 I CB 1.167 39.139 38.000 -0.047 0.000 1.407 285 I HN 0.113 nan 8.210 nan 0.000 0.516 286 S N 5.187 121.005 115.700 0.196 0.000 2.565 286 S HA 0.328 4.796 4.470 -0.003 0.000 0.274 286 S C -0.103 174.712 174.600 0.360 0.000 1.309 286 S CA -0.659 57.731 58.200 0.316 0.000 1.043 286 S CB 1.432 64.887 63.200 0.426 0.000 0.939 286 S HN 0.323 nan 8.310 nan 0.000 0.504 287 V N 4.388 124.573 119.914 0.452 0.000 2.370 287 V HA 0.359 4.477 4.120 -0.003 0.000 0.279 287 V C -0.109 176.268 176.094 0.472 0.000 1.029 287 V CA -0.449 62.128 62.300 0.462 0.000 0.870 287 V CB 1.080 33.251 31.823 0.579 0.000 0.984 287 V HN 0.750 nan 8.190 nan 0.000 0.451 288 I N 5.998 126.847 120.570 0.466 0.000 2.310 288 I HA 0.211 4.379 4.170 -0.003 0.000 0.287 288 I C -0.229 176.201 176.117 0.522 0.000 1.073 288 I CA -0.535 61.076 61.300 0.519 0.000 1.216 288 I CB 1.125 39.450 38.000 0.541 0.000 1.415 288 I HN 0.426 nan 8.210 nan 0.000 0.480 289 L N 7.525 128.950 121.223 0.337 0.000 2.418 289 L HA 0.216 4.554 4.340 -0.003 0.000 0.274 289 L C -0.924 176.073 176.870 0.211 0.000 1.135 289 L CA 0.675 55.614 54.840 0.164 0.000 0.870 289 L CB -0.154 41.785 42.059 -0.200 0.000 1.154 289 L HN 0.206 nan 8.230 nan 0.000 0.462 290 F N 6.315 126.231 119.950 -0.057 0.000 2.308 290 F HA 0.364 4.891 4.527 -0.000 0.000 0.370 290 F C -0.135 175.567 175.800 -0.165 0.000 1.100 290 F CA -0.636 57.324 58.000 -0.067 0.000 1.108 290 F CB 0.658 39.630 39.000 -0.046 0.000 1.293 290 F HN 0.264 nan 8.300 nan 0.000 0.478 291 L N 4.171 125.328 121.223 -0.110 0.000 2.363 291 L HA 0.223 4.561 4.340 -0.003 0.000 0.286 291 L C 0.355 177.227 176.870 0.003 0.000 1.106 291 L CA -0.250 54.513 54.840 -0.129 0.000 0.859 291 L CB -0.142 41.812 42.059 -0.174 0.000 1.223 291 L HN 0.486 nan 8.230 nan 0.000 0.446 292 N N 2.704 121.415 118.700 0.018 0.000 2.448 292 N HA 0.238 4.977 4.740 -0.003 0.000 0.274 292 N C -0.054 175.470 175.510 0.024 0.000 1.239 292 N CA -0.484 52.590 53.050 0.040 0.000 0.982 292 N CB 0.675 39.191 38.487 0.047 0.000 1.199 292 N HN 0.357 nan 8.380 nan 0.000 0.576 293 K N -0.438 119.971 120.400 0.015 0.000 3.071 293 K HA -0.213 4.105 4.320 -0.003 0.000 0.265 293 K C 0.348 176.952 176.600 0.006 0.000 1.060 293 K CA 0.213 56.502 56.287 0.004 0.000 0.767 293 K CB -0.783 31.719 32.500 0.003 0.000 1.241 293 K HN 0.520 nan 8.250 nan 0.000 0.486 294 Q N 0.829 120.632 119.800 0.005 0.000 2.084 294 Q HA -0.189 4.149 4.340 -0.003 0.000 0.202 294 Q C 1.764 177.748 176.000 -0.026 0.000 0.978 294 Q CA 2.248 58.042 55.803 -0.015 0.000 0.844 294 Q CB -0.135 28.587 28.738 -0.027 0.000 0.898 294 Q HN 0.696 nan 8.270 nan 0.000 0.426 295 D N 0.636 121.024 120.400 -0.020 0.000 2.087 295 D HA -0.202 4.436 4.640 -0.003 0.000 0.192 295 D C 2.087 178.384 176.300 -0.005 0.000 0.993 295 D CA 1.052 55.042 54.000 -0.016 0.000 0.828 295 D CB -0.765 40.026 40.800 -0.016 0.000 0.968 295 D HN 0.248 nan 8.370 nan 0.000 0.448 296 L N -0.214 121.008 121.223 -0.001 0.000 2.127 296 L HA -0.156 4.182 4.340 -0.003 0.000 0.211 296 L C 2.690 179.568 176.870 0.012 0.000 1.089 296 L CA 0.457 55.300 54.840 0.005 0.000 0.757 296 L CB -0.470 41.587 42.059 -0.002 0.000 0.899 296 L HN 0.074 nan 8.230 nan 0.000 0.434 297 L N 0.256 121.488 121.223 0.015 0.000 1.988 297 L HA -0.113 4.225 4.340 -0.003 0.000 0.207 297 L C 2.704 179.586 176.870 0.019 0.000 1.071 297 L CA 2.105 56.966 54.840 0.035 0.000 0.744 297 L CB -0.973 41.091 42.059 0.009 0.000 0.893 297 L HN 0.119 nan 8.230 nan 0.000 0.433 298 A N -0.610 122.204 122.820 -0.012 0.000 1.903 298 A HA -0.347 3.971 4.320 -0.003 0.000 0.219 298 A C 2.333 179.920 177.584 0.005 0.000 1.191 298 A CA 2.229 54.256 52.037 -0.017 0.000 0.638 298 A CB -1.005 17.977 19.000 -0.031 0.000 0.823 298 A HN 0.691 nan 8.150 nan 0.000 0.451 299 E N -0.142 120.065 120.200 0.012 0.000 2.058 299 E HA -0.258 4.090 4.350 -0.003 0.000 0.194 299 E C 2.012 178.628 176.600 0.027 0.000 0.997 299 E CA 1.663 58.076 56.400 0.021 0.000 0.801 299 E CB -0.161 29.555 29.700 0.027 0.000 0.746 299 E HN 0.649 nan 8.360 nan 0.000 0.450 300 K N 0.019 120.440 120.400 0.035 0.000 2.063 300 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 300 K C 2.219 178.864 176.600 0.075 0.000 1.048 300 K CA 1.447 57.766 56.287 0.054 0.000 0.928 300 K CB -0.060 32.494 32.500 0.089 0.000 0.713 300 K HN 0.086 nan 8.250 nan 0.000 0.442 301 V N 1.914 121.862 119.914 0.055 0.000 2.307 301 V HA -0.236 3.883 4.120 -0.003 0.000 0.245 301 V C 2.254 178.368 176.094 0.034 0.000 1.045 301 V CA 1.619 63.935 62.300 0.028 0.000 1.024 301 V CB -0.443 31.376 31.823 -0.007 0.000 0.651 301 V HN 0.238 nan 8.190 nan 0.000 0.449 302 L N 0.159 121.398 121.223 0.027 0.000 2.027 302 L HA -0.079 4.259 4.340 -0.003 0.000 0.206 302 L C 2.808 179.696 176.870 0.031 0.000 1.074 302 L CA 1.467 56.322 54.840 0.025 0.000 0.745 302 L CB -1.000 41.069 42.059 0.017 0.000 0.898 302 L HN 0.318 nan 8.230 nan 0.000 0.433 303 A N 0.204 123.043 122.820 0.032 0.000 1.903 303 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 303 A C 2.029 179.637 177.584 0.040 0.000 1.191 303 A CA 2.033 54.089 52.037 0.033 0.000 0.638 303 A CB -1.271 17.746 19.000 0.029 0.000 0.823 303 A HN 0.641 nan 8.150 nan 0.000 0.451 304 G N -1.589 107.242 108.800 0.051 0.000 2.155 304 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.257 304 G HA3 -0.349 3.610 3.960 -0.003 0.000 0.257 304 G C 0.877 175.819 174.900 0.071 0.000 0.983 304 G CA 1.119 46.257 45.100 0.063 0.000 0.676 304 G HN 0.611 nan 8.290 nan 0.000 0.528 305 K N 0.151 120.588 120.400 0.062 0.000 2.057 305 K HA 0.059 4.377 4.320 -0.003 0.000 0.206 305 K C 1.503 178.161 176.600 0.096 0.000 1.050 305 K CA 1.408 57.732 56.287 0.062 0.000 0.935 305 K CB -0.050 32.472 32.500 0.037 0.000 0.715 305 K HN 0.748 nan 8.250 nan 0.000 0.439 306 S N 1.773 117.543 115.700 0.117 0.000 2.667 306 S HA 0.290 4.758 4.470 -0.003 0.000 0.304 306 S C -0.517 174.249 174.600 0.277 0.000 1.135 306 S CA -1.128 57.200 58.200 0.214 0.000 1.125 306 S CB 1.098 64.391 63.200 0.155 0.000 0.996 306 S HN -0.099 nan 8.310 nan 0.000 0.474 307 K N 3.051 123.615 120.400 0.273 0.000 2.436 307 K HA 0.236 4.555 4.320 -0.003 0.000 0.275 307 K C 1.198 177.983 176.600 0.309 0.000 0.999 307 K CA -0.232 56.195 56.287 0.234 0.000 0.980 307 K CB 0.522 33.139 32.500 0.195 0.000 0.919 307 K HN 0.669 nan 8.250 nan 0.000 0.484 308 I N 1.699 122.308 120.570 0.065 0.000 2.252 308 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 308 I C 1.962 178.185 176.117 0.177 0.000 1.102 308 I CA 1.080 62.304 61.300 -0.127 0.000 1.385 308 I CB -0.187 37.216 38.000 -0.995 0.000 1.064 308 I HN 0.619 nan 8.210 nan 0.000 0.414 309 E N 0.713 121.066 120.200 0.254 0.000 2.482 309 E HA -0.173 4.175 4.350 -0.003 0.000 0.200 309 E C 0.219 176.960 176.600 0.236 0.000 1.147 309 E CA 0.751 57.328 56.400 0.294 0.000 0.912 309 E CB -0.417 29.445 29.700 0.270 0.000 0.938 309 E HN 0.508 nan 8.360 nan 0.000 0.519 310 D N -0.924 119.649 120.400 0.288 0.000 2.454 310 D HA 0.052 4.691 4.640 -0.003 0.000 0.214 310 D C 0.606 176.957 176.300 0.085 0.000 1.088 310 D CA 0.172 54.270 54.000 0.164 0.000 0.855 310 D CB 0.134 41.019 40.800 0.141 0.000 1.025 310 D HN 0.234 nan 8.370 nan 0.000 0.502 311 Y N -0.894 119.536 120.300 0.216 0.000 2.558 311 Y HA 0.249 4.798 4.550 -0.002 0.000 0.273 311 Y C 0.338 176.275 175.900 0.062 0.000 1.100 311 Y CA 0.144 58.370 58.100 0.211 0.000 1.276 311 Y CB 0.605 39.353 38.460 0.479 0.000 1.196 311 Y HN -0.234 nan 8.280 nan 0.000 0.527 312 F N 1.722 121.851 119.950 0.299 0.000 2.691 312 F HA 0.378 4.904 4.527 -0.001 0.000 0.371 312 F C -1.857 174.082 175.800 0.232 0.000 1.159 312 F CA -3.196 54.963 58.000 0.266 0.000 1.174 312 F CB 1.120 40.339 39.000 0.365 0.000 1.419 312 F HN -0.185 nan 8.300 nan 0.000 0.514 313 P HA -0.261 nan 4.420 nan 0.000 0.217 313 P C 1.104 178.531 177.300 0.210 0.000 1.148 313 P CA 1.705 64.921 63.100 0.194 0.000 0.834 313 P CB 0.188 31.955 31.700 0.112 0.000 0.783 314 E N -0.951 119.416 120.200 0.278 0.000 2.401 314 E HA -0.186 4.163 4.350 -0.003 0.000 0.199 314 E C 1.749 178.505 176.600 0.260 0.000 1.023 314 E CA 0.522 57.088 56.400 0.277 0.000 0.859 314 E CB -1.085 28.822 29.700 0.343 0.000 0.780 314 E HN 0.209 nan 8.360 nan 0.000 0.523 315 F N 2.273 122.200 119.950 -0.038 0.000 2.259 315 F HA 0.112 4.635 4.527 -0.007 0.000 0.298 315 F C 2.402 178.111 175.800 -0.153 0.000 1.088 315 F CA 0.829 58.551 58.000 -0.463 0.000 1.358 315 F CB -0.264 38.292 39.000 -0.739 0.000 1.040 315 F HN 0.087 nan 8.300 nan 0.000 0.505 316 A N 0.400 123.188 122.820 -0.053 0.000 1.940 316 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 316 A C 2.163 179.673 177.584 -0.124 0.000 1.176 316 A CA 1.356 53.331 52.037 -0.103 0.000 0.631 316 A CB -0.511 18.491 19.000 0.005 0.000 0.814 316 A HN 0.266 nan 8.150 nan 0.000 0.446 317 R N -1.824 118.653 120.500 -0.038 0.000 2.313 317 R HA 0.091 4.429 4.340 -0.003 0.000 0.199 317 R C -0.432 175.879 176.300 0.018 0.000 0.958 317 R CA -0.106 55.991 56.100 -0.006 0.000 1.047 317 R CB -0.633 29.696 30.300 0.048 0.000 0.955 317 R HN 0.600 nan 8.270 nan 0.000 0.481 318 Y N 1.531 121.697 120.300 -0.224 0.000 2.304 318 Y HA 0.154 4.703 4.550 -0.002 0.000 0.328 318 Y C 0.086 175.834 175.900 -0.253 0.000 1.123 318 Y CA -0.887 57.092 58.100 -0.201 0.000 1.218 318 Y CB 0.933 39.258 38.460 -0.225 0.000 1.207 318 Y HN -0.068 nan 8.280 nan 0.000 0.495 319 T N 2.101 116.241 114.554 -0.692 0.000 2.863 319 T HA 0.284 4.632 4.350 -0.003 0.000 0.285 319 T C -0.100 174.068 174.700 -0.885 0.000 1.009 319 T CA -0.935 60.791 62.100 -0.623 0.000 0.989 319 T CB 1.257 69.937 68.868 -0.313 0.000 1.004 319 T HN 0.733 nan 8.240 nan 0.000 0.455 320 T N 3.683 117.886 114.554 -0.584 0.000 2.946 320 T HA 0.248 4.597 4.350 -0.003 0.000 0.312 320 T C -1.811 172.719 174.700 -0.282 0.000 1.066 320 T CA -0.608 61.260 62.100 -0.388 0.000 1.138 320 T CB -0.543 68.223 68.868 -0.169 0.000 1.014 320 T HN 0.565 nan 8.240 nan 0.000 0.544 321 P HA 0.101 nan 4.420 nan 0.000 0.278 321 P C 0.767 177.964 177.300 -0.172 0.000 1.268 321 P CA -0.202 62.783 63.100 -0.191 0.000 0.813 321 P CB 0.446 31.961 31.700 -0.308 0.000 1.180 322 E N -0.290 119.822 120.200 -0.146 0.000 2.228 322 E HA -0.060 4.288 4.350 -0.003 0.000 0.197 322 E C 1.133 177.666 176.600 -0.111 0.000 0.909 322 E CA 0.689 57.025 56.400 -0.107 0.000 0.911 322 E CB -0.674 28.982 29.700 -0.074 0.000 0.887 322 E HN 0.589 nan 8.360 nan 0.000 0.481 323 D N 1.639 121.963 120.400 -0.127 0.000 2.363 323 D HA 0.019 4.657 4.640 -0.003 0.000 0.226 323 D C 0.393 176.608 176.300 -0.142 0.000 1.020 323 D CA 0.033 53.971 54.000 -0.104 0.000 0.892 323 D CB -0.243 40.510 40.800 -0.078 0.000 0.900 323 D HN -0.081 nan 8.370 nan 0.000 0.531 324 A N 1.316 123.976 122.820 -0.266 0.000 2.561 324 A HA 0.274 4.592 4.320 -0.003 0.000 0.251 324 A C 0.781 178.366 177.584 0.002 0.000 1.062 324 A CA 0.265 52.101 52.037 -0.335 0.000 0.761 324 A CB -0.289 18.503 19.000 -0.346 0.000 0.986 324 A HN 0.306 nan 8.150 nan 0.000 0.510 325 T N 2.446 117.118 114.554 0.198 0.000 3.332 325 T HA 0.528 4.877 4.350 -0.003 0.000 0.385 325 T C -2.143 172.672 174.700 0.192 0.000 1.695 325 T CA -1.443 60.755 62.100 0.164 0.000 1.397 325 T CB 0.407 69.361 68.868 0.145 0.000 1.100 325 T HN 0.571 nan 8.240 nan 0.000 0.669 326 P HA 0.195 nan 4.420 nan 0.000 0.268 326 P C 0.052 177.369 177.300 0.028 0.000 1.204 326 P CA -0.133 63.014 63.100 0.077 0.000 0.768 326 P CB 0.882 32.619 31.700 0.062 0.000 0.842 327 E N 3.361 123.552 120.200 -0.015 0.000 2.418 327 E HA 0.080 4.428 4.350 -0.003 0.000 0.261 327 E C -1.928 174.667 176.600 -0.009 0.000 1.070 327 E CA -1.293 55.099 56.400 -0.013 0.000 0.931 327 E CB -0.435 29.243 29.700 -0.037 0.000 0.954 327 E HN 0.366 nan 8.360 nan 0.000 0.439 328 P HA -0.054 nan 4.420 nan 0.000 0.258 328 P C -0.079 177.216 177.300 -0.008 0.000 1.172 328 P CA 1.000 64.098 63.100 -0.002 0.000 0.762 328 P CB 0.108 31.807 31.700 -0.001 0.000 0.764 329 G N 2.390 111.186 108.800 -0.006 0.000 2.374 329 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.289 329 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.289 329 G C -0.326 174.566 174.900 -0.014 0.000 1.004 329 G CA -0.171 44.925 45.100 -0.008 0.000 1.292 329 G HN 0.667 nan 8.290 nan 0.000 0.502 330 E N 0.932 121.123 120.200 -0.015 0.000 2.218 330 E HA 0.321 4.669 4.350 -0.003 0.000 0.263 330 E C -0.448 176.142 176.600 -0.016 0.000 0.879 330 E CA -0.994 55.391 56.400 -0.024 0.000 0.762 330 E CB 1.010 30.686 29.700 -0.040 0.000 1.166 330 E HN 0.198 nan 8.360 nan 0.000 0.415 331 D N 6.129 126.520 120.400 -0.015 0.000 2.531 331 D HA -0.035 4.603 4.640 -0.003 0.000 0.239 331 D C -1.247 175.052 176.300 -0.002 0.000 1.144 331 D CA -1.282 52.714 54.000 -0.006 0.000 0.869 331 D CB 1.394 42.192 40.800 -0.003 0.000 1.160 331 D HN 0.361 nan 8.370 nan 0.000 0.484 332 P HA -0.190 nan 4.420 nan 0.000 0.217 332 P C 1.169 178.482 177.300 0.022 0.000 1.148 332 P CA 1.053 64.157 63.100 0.008 0.000 0.828 332 P CB 0.286 31.984 31.700 -0.004 0.000 0.783 333 R N -0.295 120.219 120.500 0.023 0.000 2.091 333 R HA -0.064 4.275 4.340 -0.003 0.000 0.238 333 R C 2.428 178.765 176.300 0.061 0.000 1.136 333 R CA 1.274 57.403 56.100 0.048 0.000 0.959 333 R CB -1.226 29.098 30.300 0.040 0.000 0.856 333 R HN 0.156 nan 8.270 nan 0.000 0.437 334 V N 0.738 120.664 119.914 0.020 0.000 2.244 334 V HA -0.233 3.885 4.120 -0.003 0.000 0.244 334 V C 2.290 178.373 176.094 -0.018 0.000 1.042 334 V CA 2.253 64.544 62.300 -0.014 0.000 1.006 334 V CB -0.734 31.059 31.823 -0.050 0.000 0.641 334 V HN 0.388 nan 8.190 nan 0.000 0.446 335 T N 0.006 114.552 114.554 -0.013 0.000 2.592 335 T HA -0.356 3.992 4.350 -0.003 0.000 0.267 335 T C 1.997 176.800 174.700 0.172 0.000 1.060 335 T CA 2.338 64.455 62.100 0.028 0.000 1.167 335 T CB -0.405 68.515 68.868 0.087 0.000 0.863 335 T HN 0.387 nan 8.240 nan 0.000 0.431 336 R N 0.936 121.541 120.500 0.175 0.000 2.094 336 R HA -0.170 4.168 4.340 -0.003 0.000 0.239 336 R C 2.667 179.259 176.300 0.486 0.000 1.137 336 R CA 1.820 58.078 56.100 0.263 0.000 0.943 336 R CB -0.649 29.729 30.300 0.130 0.000 0.850 336 R HN 0.415 nan 8.270 nan 0.000 0.433 337 A N 2.107 125.141 122.820 0.357 0.000 1.851 337 A HA -0.269 4.050 4.320 -0.003 0.000 0.216 337 A C 2.076 179.778 177.584 0.196 0.000 1.195 337 A CA 2.244 54.430 52.037 0.249 0.000 0.622 337 A CB -0.696 18.289 19.000 -0.025 0.000 0.831 337 A HN 0.626 nan 8.150 nan 0.000 0.444 338 K N -2.170 118.247 120.400 0.028 0.000 2.103 338 K HA -0.205 4.113 4.320 -0.003 0.000 0.207 338 K C 1.784 178.461 176.600 0.128 0.000 1.048 338 K CA 1.913 58.151 56.287 -0.081 0.000 0.930 338 K CB -0.582 31.601 32.500 -0.528 0.000 0.716 338 K HN 0.413 nan 8.250 nan 0.000 0.444 339 Y N 0.236 120.690 120.300 0.257 0.000 2.439 339 Y HA -0.072 4.472 4.550 -0.010 0.000 0.292 339 Y C 2.066 178.182 175.900 0.359 0.000 1.130 339 Y CA 0.460 58.806 58.100 0.410 0.000 1.254 339 Y CB -0.368 38.315 38.460 0.372 0.000 1.000 339 Y HN 0.133 nan 8.280 nan 0.000 0.554 340 F N 0.471 120.620 119.950 0.331 0.000 2.051 340 F HA -0.230 4.294 4.527 -0.004 0.000 0.296 340 F C 2.074 177.818 175.800 -0.092 0.000 1.122 340 F CA 1.516 59.434 58.000 -0.136 0.000 1.201 340 F CB -0.895 38.145 39.000 0.067 0.000 0.978 340 F HN -0.070 nan 8.300 nan 0.000 0.472 341 I N 0.418 120.915 120.570 -0.121 0.000 2.248 341 I HA -0.340 3.828 4.170 -0.003 0.000 0.248 341 I C 2.761 178.869 176.117 -0.015 0.000 1.107 341 I CA 1.699 62.873 61.300 -0.210 0.000 1.373 341 I CB -0.631 37.345 38.000 -0.039 0.000 1.055 341 I HN 0.233 nan 8.210 nan 0.000 0.418 342 R N 0.984 121.531 120.500 0.077 0.000 2.073 342 R HA -0.153 4.185 4.340 -0.003 0.000 0.229 342 R C 1.746 178.064 176.300 0.030 0.000 1.120 342 R CA 1.678 57.806 56.100 0.045 0.000 0.967 342 R CB -0.136 30.205 30.300 0.067 0.000 0.862 342 R HN 0.323 nan 8.270 nan 0.000 0.436 343 D N 0.753 121.162 120.400 0.015 0.000 2.178 343 D HA -0.142 4.497 4.640 -0.003 0.000 0.202 343 D C 1.749 177.966 176.300 -0.139 0.000 0.974 343 D CA 0.797 54.776 54.000 -0.035 0.000 0.841 343 D CB -0.070 40.730 40.800 -0.000 0.000 0.953 343 D HN 0.296 nan 8.370 nan 0.000 0.478 344 E N 0.263 120.290 120.200 -0.289 0.000 2.097 344 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 344 E C 2.106 178.533 176.600 -0.287 0.000 1.000 344 E CA 0.730 56.907 56.400 -0.371 0.000 0.804 344 E CB -0.404 28.949 29.700 -0.578 0.000 0.740 344 E HN 0.390 nan 8.360 nan 0.000 0.454 345 F N 0.594 120.400 119.950 -0.240 0.000 2.259 345 F HA -0.049 4.476 4.527 -0.004 0.000 0.298 345 F C 2.386 178.085 175.800 -0.170 0.000 1.088 345 F CA 0.541 58.393 58.000 -0.246 0.000 1.358 345 F CB -0.169 38.532 39.000 -0.497 0.000 1.040 345 F HN -0.056 nan 8.300 nan 0.000 0.505 346 L N -0.499 120.709 121.223 -0.025 0.000 2.201 346 L HA -0.162 4.176 4.340 -0.003 0.000 0.212 346 L C 2.363 179.170 176.870 -0.105 0.000 1.105 346 L CA 1.077 55.865 54.840 -0.086 0.000 0.775 346 L CB -0.480 41.539 42.059 -0.068 0.000 0.913 346 L HN 0.066 nan 8.230 nan 0.000 0.440 347 R N -0.208 120.239 120.500 -0.088 0.000 2.115 347 R HA -0.097 4.241 4.340 -0.003 0.000 0.230 347 R C 2.187 178.434 176.300 -0.089 0.000 1.111 347 R CA 0.936 56.991 56.100 -0.075 0.000 0.976 347 R CB -0.142 30.118 30.300 -0.066 0.000 0.870 347 R HN 0.265 nan 8.270 nan 0.000 0.445 348 I N 0.970 121.478 120.570 -0.103 0.000 2.179 348 I HA -0.224 3.945 4.170 -0.003 0.000 0.242 348 I C 2.413 178.337 176.117 -0.323 0.000 1.088 348 I CA 1.705 62.929 61.300 -0.127 0.000 1.357 348 I CB -1.210 36.764 38.000 -0.042 0.000 1.051 348 I HN 0.193 nan 8.210 nan 0.000 0.409 349 S N -0.824 114.529 115.700 -0.579 0.000 2.522 349 S HA -0.039 4.429 4.470 -0.003 0.000 0.227 349 S C 1.743 176.115 174.600 -0.379 0.000 0.986 349 S CA 0.873 58.343 58.200 -1.215 0.000 0.929 349 S CB -0.441 61.892 63.200 -1.445 0.000 0.769 349 S HN 0.369 nan 8.310 nan 0.000 0.529 350 T N 1.933 116.385 114.554 -0.171 0.000 3.009 350 T HA 0.353 4.702 4.350 -0.003 0.000 0.258 350 T C 2.184 176.911 174.700 0.045 0.000 1.063 350 T CA 0.720 62.802 62.100 -0.030 0.000 1.139 350 T CB -0.452 68.396 68.868 -0.034 0.000 0.890 350 T HN 0.564 nan 8.240 nan 0.000 0.471 351 A N 2.267 125.112 122.820 0.042 0.000 1.842 351 A HA -0.046 4.272 4.320 -0.003 0.000 0.217 351 A C 1.966 179.623 177.584 0.121 0.000 1.206 351 A CA 1.989 54.069 52.037 0.071 0.000 0.630 351 A CB -0.863 18.173 19.000 0.060 0.000 0.839 351 A HN 0.591 nan 8.150 nan 0.000 0.447 352 S N -4.273 111.559 115.700 0.219 0.000 2.589 352 S HA 0.612 5.080 4.470 -0.003 0.000 0.272 352 S C 1.282 176.064 174.600 0.303 0.000 1.096 352 S CA 0.406 58.729 58.200 0.204 0.000 0.985 352 S CB 0.826 64.108 63.200 0.136 0.000 1.278 352 S HN 2.127 nan 8.310 nan 0.000 0.528 353 G N 0.142 109.041 108.800 0.166 0.000 2.420 353 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.221 353 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.221 353 G C 0.029 174.969 174.900 0.066 0.000 1.117 353 G CA 0.440 45.639 45.100 0.164 0.000 0.657 353 G HN 1.184 nan 8.290 nan 0.000 0.512 354 D N -0.376 120.063 120.400 0.065 0.000 2.701 354 D HA 0.115 4.753 4.640 -0.003 0.000 0.235 354 D C 1.766 178.060 176.300 -0.010 0.000 1.155 354 D CA 2.650 56.665 54.000 0.025 0.000 0.649 354 D CB -1.361 39.433 40.800 -0.010 0.000 1.050 354 D HN 2.104 nan 8.370 nan 0.000 0.425 355 G N -0.553 108.226 108.800 -0.035 0.000 2.269 355 G HA2 -0.455 3.503 3.960 -0.003 0.000 0.277 355 G HA3 -0.455 3.503 3.960 -0.003 0.000 0.277 355 G C 1.145 175.851 174.900 -0.323 0.000 1.008 355 G CA 0.862 45.843 45.100 -0.198 0.000 0.774 355 G HN 0.564 nan 8.290 nan 0.000 0.511 356 R N -0.599 119.763 120.500 -0.229 0.000 2.189 356 R HA 0.183 4.521 4.340 -0.003 0.000 0.203 356 R C 1.090 177.261 176.300 -0.216 0.000 1.012 356 R CA 1.196 57.178 56.100 -0.198 0.000 1.015 356 R CB 0.190 30.368 30.300 -0.202 0.000 0.938 356 R HN 0.907 nan 8.270 nan 0.000 0.472 357 H N -3.216 115.536 119.070 -0.530 0.000 3.016 357 H HA 0.442 4.997 4.556 -0.002 0.000 0.362 357 H C -1.490 173.567 175.328 -0.452 0.000 1.233 357 H CA -1.252 54.535 56.048 -0.435 0.000 1.124 357 H CB 1.123 30.650 29.762 -0.391 0.000 1.850 357 H HN -0.250 nan 8.280 nan 0.000 0.549 358 Y N -0.065 120.297 120.300 0.104 0.000 2.633 358 Y HA 0.513 5.062 4.550 -0.002 0.000 0.339 358 Y C -0.504 175.323 175.900 -0.122 0.000 1.045 358 Y CA -1.326 56.749 58.100 -0.042 0.000 1.098 358 Y CB 2.130 40.388 38.460 -0.336 0.000 1.296 358 Y HN 0.858 nan 8.280 nan 0.000 0.494 359 C N 2.258 121.452 119.300 -0.178 0.000 2.322 359 C HA 0.625 5.083 4.460 -0.003 0.000 0.324 359 C C -1.540 173.249 174.990 -0.335 0.000 1.249 359 C CA -0.848 58.030 59.018 -0.233 0.000 1.453 359 C CB -1.716 25.798 27.740 -0.377 0.000 2.145 359 C HN 0.654 nan 8.230 nan 0.000 0.466 360 Y N 7.417 127.742 120.300 0.042 0.000 2.717 360 Y HA 0.395 4.943 4.550 -0.004 0.000 0.329 360 Y C -1.716 174.063 175.900 -0.201 0.000 1.017 360 Y CA -2.861 55.190 58.100 -0.083 0.000 1.275 360 Y CB 0.154 38.597 38.460 -0.029 0.000 1.109 360 Y HN 0.579 nan 8.280 nan 0.000 0.511 361 P HA 0.137 nan 4.420 nan 0.000 0.273 361 P C -0.563 176.363 177.300 -0.623 0.000 1.250 361 P CA 0.312 63.202 63.100 -0.349 0.000 0.793 361 P CB 1.349 32.811 31.700 -0.397 0.000 1.011 362 H N -0.836 117.943 119.070 -0.486 0.000 3.112 362 H HA 0.249 4.803 4.556 -0.004 0.000 0.347 362 H C -1.048 173.942 175.328 -0.563 0.000 1.188 362 H CA -0.276 55.460 56.048 -0.520 0.000 1.240 362 H CB 0.697 30.094 29.762 -0.609 0.000 1.920 362 H HN 0.227 nan 8.280 nan 0.000 0.535 363 F N 2.446 122.335 119.950 -0.102 0.000 2.359 363 F HA 0.172 4.703 4.527 0.006 0.000 0.355 363 F C 1.163 176.890 175.800 -0.122 0.000 1.132 363 F CA -0.470 57.448 58.000 -0.136 0.000 1.246 363 F CB 0.562 39.462 39.000 -0.168 0.000 1.569 363 F HN 0.292 nan 8.300 nan 0.000 0.561 364 T N -1.793 112.764 114.554 0.005 0.000 2.912 364 T HA 0.482 4.830 4.350 -0.003 0.000 0.280 364 T C -0.490 174.225 174.700 0.025 0.000 0.989 364 T CA -0.825 61.258 62.100 -0.029 0.000 0.995 364 T CB 1.872 70.675 68.868 -0.108 0.000 1.077 364 T HN 0.491 nan 8.240 nan 0.000 0.531 365 C N 2.101 121.410 119.300 0.015 0.000 3.123 365 C HA 0.739 5.197 4.460 -0.003 0.000 0.284 365 C C 1.729 176.716 174.990 -0.005 0.000 1.076 365 C CA -0.152 58.868 59.018 0.003 0.000 1.416 365 C CB -1.215 26.517 27.740 -0.014 0.000 1.841 365 C HN 1.137 nan 8.230 nan 0.000 0.501 366 A N 2.688 125.513 122.820 0.008 0.000 2.042 366 A HA -0.153 4.165 4.320 -0.003 0.000 0.222 366 A C 1.971 179.518 177.584 -0.061 0.000 1.167 366 A CA 2.718 54.746 52.037 -0.014 0.000 0.649 366 A CB -0.452 18.536 19.000 -0.020 0.000 0.809 366 A HN 1.679 nan 8.150 nan 0.000 0.457 367 V N -2.191 117.677 119.914 -0.077 0.000 2.871 367 V HA 0.020 4.138 4.120 -0.003 0.000 0.256 367 V C 0.722 176.755 176.094 -0.102 0.000 1.082 367 V CA 1.205 63.437 62.300 -0.115 0.000 1.105 367 V CB -0.784 30.945 31.823 -0.157 0.000 0.713 367 V HN 0.430 nan 8.190 nan 0.000 0.473 368 D N 1.176 121.531 120.400 -0.074 0.000 2.393 368 D HA 0.220 4.858 4.640 -0.003 0.000 0.232 368 D C 1.250 177.512 176.300 -0.063 0.000 1.192 368 D CA 0.325 54.287 54.000 -0.062 0.000 0.882 368 D CB 1.016 41.789 40.800 -0.045 0.000 1.038 368 D HN 0.233 nan 8.370 nan 0.000 0.499 369 T N 2.763 117.271 114.554 -0.077 0.000 3.025 369 T HA -0.127 4.222 4.350 -0.003 0.000 0.270 369 T C 1.342 176.000 174.700 -0.071 0.000 1.126 369 T CA 0.850 62.896 62.100 -0.091 0.000 1.105 369 T CB 0.086 68.891 68.868 -0.104 0.000 0.884 369 T HN 0.465 nan 8.240 nan 0.000 0.522 370 E N 1.515 121.684 120.200 -0.051 0.000 2.086 370 E HA -0.022 4.326 4.350 -0.003 0.000 0.190 370 E C 2.052 178.637 176.600 -0.025 0.000 0.975 370 E CA 0.749 57.128 56.400 -0.035 0.000 0.813 370 E CB -0.472 29.211 29.700 -0.028 0.000 0.768 370 E HN 0.556 nan 8.360 nan 0.000 0.457 371 N N 0.769 119.453 118.700 -0.026 0.000 2.216 371 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 371 N C 1.724 177.222 175.510 -0.020 0.000 1.017 371 N CA 0.657 53.694 53.050 -0.021 0.000 0.861 371 N CB 0.092 38.566 38.487 -0.022 0.000 0.986 371 N HN -0.065 nan 8.380 nan 0.000 0.428 372 I N 1.171 121.731 120.570 -0.016 0.000 2.315 372 I HA -0.133 4.035 4.170 -0.003 0.000 0.248 372 I C 2.411 178.552 176.117 0.041 0.000 1.117 372 I CA 0.901 62.208 61.300 0.012 0.000 1.404 372 I CB -1.236 36.750 38.000 -0.024 0.000 1.071 372 I HN 0.363 nan 8.210 nan 0.000 0.419 373 R N 1.043 121.545 120.500 0.005 0.000 2.091 373 R HA -0.198 4.141 4.340 -0.003 0.000 0.238 373 R C 2.485 178.837 176.300 0.086 0.000 1.136 373 R CA 1.493 57.620 56.100 0.045 0.000 0.959 373 R CB -0.191 30.106 30.300 -0.004 0.000 0.856 373 R HN 0.210 nan 8.270 nan 0.000 0.437 374 R N 0.482 121.002 120.500 0.033 0.000 2.082 374 R HA -0.136 4.202 4.340 -0.003 0.000 0.228 374 R C 2.368 178.662 176.300 -0.009 0.000 1.140 374 R CA 2.407 58.516 56.100 0.014 0.000 0.920 374 R CB -0.557 29.742 30.300 -0.002 0.000 0.828 374 R HN 0.286 nan 8.270 nan 0.000 0.430 375 V N -1.010 118.867 119.914 -0.062 0.000 2.380 375 V HA -0.229 3.889 4.120 -0.003 0.000 0.251 375 V C 2.159 178.169 176.094 -0.140 0.000 1.063 375 V CA 1.978 64.141 62.300 -0.228 0.000 1.055 375 V CB -1.221 30.320 31.823 -0.471 0.000 0.657 375 V HN 0.354 nan 8.190 nan 0.000 0.455 376 F N 2.619 122.521 119.950 -0.081 0.000 2.333 376 F HA -0.063 4.462 4.527 -0.004 0.000 0.300 376 F C 1.922 177.721 175.800 -0.002 0.000 1.083 376 F CA 1.727 59.734 58.000 0.013 0.000 1.395 376 F CB -0.802 38.233 39.000 0.059 0.000 1.056 376 F HN 0.292 nan 8.300 nan 0.000 0.529 377 N N -0.455 118.176 118.700 -0.115 0.000 2.333 377 N HA -0.126 4.612 4.740 -0.003 0.000 0.178 377 N C 1.020 176.438 175.510 -0.153 0.000 1.018 377 N CA 0.844 53.792 53.050 -0.170 0.000 0.882 377 N CB -0.076 38.382 38.487 -0.049 0.000 0.984 377 N HN 0.208 nan 8.380 nan 0.000 0.434 378 D N 0.500 120.836 120.400 -0.108 0.000 2.350 378 D HA -0.043 4.595 4.640 -0.003 0.000 0.216 378 D C 1.581 177.842 176.300 -0.066 0.000 0.968 378 D CA 0.571 54.545 54.000 -0.042 0.000 0.894 378 D CB -0.081 40.772 40.800 0.088 0.000 0.909 378 D HN 0.360 nan 8.370 nan 0.000 0.520 379 C N 0.292 119.504 119.300 -0.146 0.000 2.564 379 C HA 0.093 4.551 4.460 -0.003 0.000 0.281 379 C C 2.599 177.483 174.990 -0.177 0.000 1.314 379 C CA -0.146 58.803 59.018 -0.116 0.000 1.706 379 C CB -0.503 27.217 27.740 -0.034 0.000 2.109 379 C HN 0.306 nan 8.230 nan 0.000 0.502 380 R N 1.155 121.471 120.500 -0.308 0.000 2.139 380 R HA -0.207 4.132 4.340 -0.003 0.000 0.243 380 R C 1.613 177.845 176.300 -0.113 0.000 1.145 380 R CA 2.098 58.081 56.100 -0.196 0.000 0.976 380 R CB -0.458 29.663 30.300 -0.300 0.000 0.866 380 R HN 0.631 nan 8.270 nan 0.000 0.449 381 D N 0.521 120.841 120.400 -0.133 0.000 2.084 381 D HA -0.102 4.537 4.640 -0.003 0.000 0.196 381 D C 1.737 177.947 176.300 -0.151 0.000 0.985 381 D CA 1.097 55.029 54.000 -0.112 0.000 0.826 381 D CB 0.028 40.771 40.800 -0.096 0.000 0.978 381 D HN 0.102 nan 8.370 nan 0.000 0.456 382 I N 0.515 120.963 120.570 -0.203 0.000 2.194 382 I HA -0.265 3.903 4.170 -0.003 0.000 0.246 382 I C 2.257 178.232 176.117 -0.238 0.000 1.093 382 I CA 0.881 61.998 61.300 -0.306 0.000 1.355 382 I CB -0.332 37.329 38.000 -0.565 0.000 1.046 382 I HN 0.182 nan 8.210 nan 0.000 0.413 383 I N 0.065 120.520 120.570 -0.192 0.000 2.361 383 I HA -0.264 3.904 4.170 -0.003 0.000 0.251 383 I C 2.482 178.497 176.117 -0.170 0.000 1.133 383 I CA 1.016 62.194 61.300 -0.203 0.000 1.413 383 I CB -0.381 37.459 38.000 -0.268 0.000 1.073 383 I HN 0.352 nan 8.210 nan 0.000 0.424 384 Q N 0.342 120.060 119.800 -0.138 0.000 2.159 384 Q HA -0.059 4.279 4.340 -0.003 0.000 0.194 384 Q C 2.222 178.040 176.000 -0.303 0.000 0.968 384 Q CA 0.893 56.623 55.803 -0.122 0.000 0.837 384 Q CB -0.606 28.098 28.738 -0.058 0.000 0.920 384 Q HN 0.411 nan 8.270 nan 0.000 0.485 385 R N 0.201 120.537 120.500 -0.272 0.000 2.117 385 R HA -0.094 4.245 4.340 -0.003 0.000 0.243 385 R C 1.575 177.607 176.300 -0.448 0.000 1.143 385 R CA 1.435 57.337 56.100 -0.331 0.000 0.968 385 R CB 0.076 30.269 30.300 -0.179 0.000 0.863 385 R HN 0.096 nan 8.270 nan 0.000 0.444 386 M N 0.391 119.820 119.600 -0.286 0.000 2.495 386 M HA 0.050 4.528 4.480 -0.003 0.000 0.237 386 M C -0.313 175.958 176.300 -0.049 0.000 1.131 386 M CA 0.453 55.687 55.300 -0.110 0.000 1.032 386 M CB -0.512 32.119 32.600 0.051 0.000 1.513 386 M HN 0.195 nan 8.290 nan 0.000 0.488 387 H N 0.244 119.325 119.070 0.018 0.000 2.677 387 H HA -0.139 4.416 4.556 -0.002 0.000 0.321 387 H C -0.125 175.211 175.328 0.014 0.000 1.171 387 H CA 0.430 56.488 56.048 0.017 0.000 1.139 387 H CB -2.351 27.427 29.762 0.026 0.000 1.515 387 H HN 0.335 nan 8.280 nan 0.000 0.423 388 L N 0.000 121.245 121.223 0.037 0.000 2.949 388 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 388 L CA 0.000 54.843 54.840 0.005 0.000 0.813 388 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 388 L HN 0.000 nan 8.230 nan 0.000 0.502