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 2for_1_A DATA FIRST_RESID 2 DATA SEQUENCE DFPQQLEACV KQANQALSRF IAPLPFQNTP VVETMQYGAL LGGKRLRPFL DATA SEQUENCE VYATGHMFGV STNTLDAPAA AVECIHAYSL IHDDLPAMDD DDLRRGLPTC DATA SEQUENCE HVKFGEANAI LAGDALQTLA FSILSDANMP EVSDRDRISM ISELASASGI DATA SEQUENCE AGMCGGQALD LDAEGKHVPL DALERIHRHK TGALIRAAVR LGALSAGDKG DATA SEQUENCE RRALPVLDKY AESIGLAFQV QDDILDVVGX XXXXXXXXXX XXXXGKSTYP DATA SEQUENCE ALLGLEQARK KARDLIDDAR QALKQLAEQS LDTSALEALA DYIIQRNK 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.356 176.300 0.093 0.000 2.045 2 D CA 0.000 54.042 54.000 0.070 0.000 0.868 2 D CB 0.000 40.840 40.800 0.066 0.000 0.688 3 F N 2.602 122.550 119.950 -0.003 0.000 2.134 3 F HA 0.159 4.688 4.527 0.003 0.000 0.299 3 F C -1.115 174.648 175.800 -0.060 0.000 1.097 3 F CA 1.597 59.583 58.000 -0.023 0.000 1.264 3 F CB -0.855 38.130 39.000 -0.026 0.000 1.001 3 F HN 0.017 nan 8.300 nan 0.000 0.479 4 P HA -0.204 nan 4.420 nan 0.000 0.219 4 P C 1.105 178.290 177.300 -0.191 0.000 1.146 4 P CA 1.660 64.663 63.100 -0.160 0.000 0.808 4 P CB -0.192 31.509 31.700 0.002 0.000 0.779 5 Q N -0.446 119.277 119.800 -0.127 0.000 2.187 5 Q HA -0.083 4.259 4.340 0.003 0.000 0.199 5 Q C 2.440 178.355 176.000 -0.141 0.000 0.957 5 Q CA 0.943 56.684 55.803 -0.104 0.000 0.857 5 Q CB -0.241 28.466 28.738 -0.052 0.000 0.929 5 Q HN 0.428 nan 8.270 nan 0.000 0.453 6 Q N 0.233 119.918 119.800 -0.192 0.000 2.167 6 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 6 Q C 2.066 177.931 176.000 -0.225 0.000 0.970 6 Q CA 0.792 56.492 55.803 -0.171 0.000 0.855 6 Q CB 0.062 28.737 28.738 -0.105 0.000 0.911 6 Q HN 0.382 nan 8.270 nan 0.000 0.438 7 L N 0.568 121.520 121.223 -0.451 0.000 2.027 7 L HA -0.196 4.146 4.340 0.003 0.000 0.206 7 L C 2.130 178.890 176.870 -0.183 0.000 1.074 7 L CA 1.301 55.901 54.840 -0.400 0.000 0.745 7 L CB -0.307 41.382 42.059 -0.617 0.000 0.898 7 L HN 0.237 nan 8.230 nan 0.000 0.433 8 E N 0.021 120.124 120.200 -0.161 0.000 2.153 8 E HA -0.223 4.128 4.350 0.003 0.000 0.194 8 E C 2.221 178.779 176.600 -0.070 0.000 0.988 8 E CA 1.110 57.455 56.400 -0.092 0.000 0.811 8 E CB -0.150 29.504 29.700 -0.077 0.000 0.746 8 E HN 0.510 nan 8.360 nan 0.000 0.466 9 A N 0.798 123.568 122.820 -0.083 0.000 1.873 9 A HA -0.193 4.129 4.320 0.003 0.000 0.215 9 A C 2.381 179.921 177.584 -0.074 0.000 1.186 9 A CA 1.234 53.224 52.037 -0.077 0.000 0.616 9 A CB -1.034 17.912 19.000 -0.090 0.000 0.823 9 A HN 0.491 nan 8.150 nan 0.000 0.442 10 C N -0.710 118.564 119.300 -0.044 0.000 2.425 10 C HA -0.042 4.420 4.460 0.003 0.000 0.277 10 C C 2.655 177.680 174.990 0.058 0.000 1.280 10 C CA 1.310 60.334 59.018 0.010 0.000 1.744 10 C CB -1.415 26.442 27.740 0.195 0.000 1.989 10 C HN 0.392 nan 8.230 nan 0.000 0.491 11 V N 1.207 121.141 119.914 0.034 0.000 2.261 11 V HA -0.206 3.916 4.120 0.003 0.000 0.246 11 V C 2.638 178.751 176.094 0.031 0.000 1.047 11 V CA 2.324 64.648 62.300 0.040 0.000 1.015 11 V CB -0.739 31.087 31.823 0.005 0.000 0.642 11 V HN 0.545 nan 8.190 nan 0.000 0.446 12 K N -0.220 120.180 120.400 -0.001 0.000 2.152 12 K HA -0.274 4.048 4.320 0.003 0.000 0.206 12 K C 2.268 178.866 176.600 -0.003 0.000 1.048 12 K CA 1.855 58.138 56.287 -0.007 0.000 0.933 12 K CB -0.174 32.311 32.500 -0.025 0.000 0.721 12 K HN 0.568 nan 8.250 nan 0.000 0.447 13 Q N 0.632 120.420 119.800 -0.020 0.000 2.049 13 Q HA -0.112 4.230 4.340 0.003 0.000 0.198 13 Q C 2.064 178.115 176.000 0.084 0.000 0.971 13 Q CA 1.380 57.160 55.803 -0.038 0.000 0.833 13 Q CB -0.111 28.504 28.738 -0.204 0.000 0.896 13 Q HN 0.292 nan 8.270 nan 0.000 0.434 14 A N 1.089 124.018 122.820 0.182 0.000 1.940 14 A HA -0.228 4.093 4.320 0.003 0.000 0.219 14 A C 1.802 179.478 177.584 0.154 0.000 1.176 14 A CA 1.693 53.890 52.037 0.267 0.000 0.631 14 A CB -0.705 18.449 19.000 0.255 0.000 0.814 14 A HN 0.476 nan 8.150 nan 0.000 0.446 15 N N -0.174 118.583 118.700 0.095 0.000 2.084 15 N HA -0.156 4.586 4.740 0.003 0.000 0.190 15 N C 1.903 177.443 175.510 0.049 0.000 1.030 15 N CA 1.526 54.613 53.050 0.062 0.000 0.849 15 N CB -0.545 37.963 38.487 0.035 0.000 1.012 15 N HN 0.651 nan 8.380 nan 0.000 0.423 16 Q N 0.384 120.206 119.800 0.036 0.000 2.077 16 Q HA -0.106 4.236 4.340 0.003 0.000 0.206 16 Q C 2.058 178.061 176.000 0.005 0.000 0.989 16 Q CA 1.772 57.581 55.803 0.009 0.000 0.853 16 Q CB -0.208 28.527 28.738 -0.006 0.000 0.907 16 Q HN 0.413 nan 8.270 nan 0.000 0.418 17 A N 0.784 123.644 122.820 0.067 0.000 1.873 17 A HA -0.217 4.105 4.320 0.003 0.000 0.218 17 A C 2.075 179.732 177.584 0.121 0.000 1.193 17 A CA 1.393 53.490 52.037 0.099 0.000 0.629 17 A CB -0.883 18.268 19.000 0.252 0.000 0.826 17 A HN 0.338 nan 8.150 nan 0.000 0.447 18 L N -0.466 120.847 121.223 0.149 0.000 2.012 18 L HA -0.203 4.138 4.340 0.003 0.000 0.210 18 L C 2.918 179.850 176.870 0.104 0.000 1.073 18 L CA 1.685 56.620 54.840 0.158 0.000 0.748 18 L CB -0.423 41.702 42.059 0.110 0.000 0.891 18 L HN 0.355 nan 8.230 nan 0.000 0.431 19 S N -0.597 115.127 115.700 0.040 0.000 2.382 19 S HA -0.217 4.255 4.470 0.003 0.000 0.228 19 S C 1.943 176.515 174.600 -0.047 0.000 1.027 19 S CA 1.380 59.584 58.200 0.008 0.000 0.991 19 S CB -0.295 62.903 63.200 -0.003 0.000 0.823 19 S HN 0.325 nan 8.310 nan 0.000 0.469 20 R N 1.498 121.910 120.500 -0.147 0.000 2.103 20 R HA -0.078 4.263 4.340 0.003 0.000 0.242 20 R C 1.435 177.509 176.300 -0.376 0.000 1.142 20 R CA 1.849 57.743 56.100 -0.344 0.000 0.960 20 R CB -1.003 28.942 30.300 -0.592 0.000 0.858 20 R HN 0.487 nan 8.270 nan 0.000 0.439 21 F N -0.993 118.964 119.950 0.011 0.000 2.619 21 F HA 0.259 4.787 4.527 0.002 0.000 0.293 21 F C 1.907 177.710 175.800 0.006 0.000 1.119 21 F CA 0.195 58.199 58.000 0.006 0.000 1.445 21 F CB 0.113 39.115 39.000 0.003 0.000 1.119 21 F HN -0.068 nan 8.300 nan 0.000 0.573 22 I N -0.362 120.296 120.570 0.146 0.000 2.494 22 I HA -0.090 4.082 4.170 0.003 0.000 0.250 22 I C 2.633 178.781 176.117 0.052 0.000 1.112 22 I CA 0.821 62.177 61.300 0.093 0.000 1.438 22 I CB -0.559 37.487 38.000 0.076 0.000 1.111 22 I HN 0.033 nan 8.210 nan 0.000 0.431 23 A N 1.725 124.561 122.820 0.026 0.000 1.948 23 A HA -0.127 4.194 4.320 0.003 0.000 0.220 23 A C -0.443 177.142 177.584 0.001 0.000 1.177 23 A CA 1.790 53.832 52.037 0.008 0.000 0.636 23 A CB -1.865 17.130 19.000 -0.009 0.000 0.815 23 A HN 0.328 nan 8.150 nan 0.000 0.449 24 P HA 0.221 nan 4.420 nan 0.000 0.257 24 P C 0.032 177.326 177.300 -0.011 0.000 1.281 24 P CA -0.063 63.031 63.100 -0.009 0.000 0.826 24 P CB -0.013 31.682 31.700 -0.008 0.000 1.237 25 L N 1.919 123.145 121.223 0.006 0.000 2.467 25 L HA 0.193 4.535 4.340 0.003 0.000 0.270 25 L C -1.604 175.228 176.870 -0.062 0.000 1.205 25 L CA -1.732 53.106 54.840 -0.004 0.000 0.828 25 L CB -0.213 41.869 42.059 0.038 0.000 1.101 25 L HN -0.054 nan 8.230 nan 0.000 0.479 26 P HA 0.176 nan 4.420 nan 0.000 0.277 26 P C -0.482 176.652 177.300 -0.277 0.000 1.271 26 P CA -0.334 62.538 63.100 -0.381 0.000 0.795 26 P CB 0.509 31.769 31.700 -0.733 0.000 1.101 27 F N -2.943 117.011 119.950 0.008 0.000 3.043 27 F HA -0.168 4.359 4.527 -0.000 0.000 0.290 27 F C 1.574 177.376 175.800 0.003 0.000 0.844 27 F CA 0.390 58.393 58.000 0.005 0.000 1.184 27 F CB -2.869 36.133 39.000 0.002 0.000 1.246 27 F HN 0.252 nan 8.300 nan 0.000 0.536 28 Q N 0.246 120.103 119.800 0.095 0.000 2.308 28 Q HA -0.132 4.210 4.340 0.003 0.000 0.209 28 Q C 1.012 177.056 176.000 0.074 0.000 0.985 28 Q CA 1.682 57.525 55.803 0.067 0.000 0.881 28 Q CB -0.349 28.408 28.738 0.032 0.000 0.917 28 Q HN 0.718 nan 8.270 nan 0.000 0.443 29 N N 0.357 119.111 118.700 0.091 0.000 2.451 29 N HA 0.048 4.790 4.740 0.003 0.000 0.264 29 N C -0.650 174.908 175.510 0.080 0.000 1.167 29 N CA -0.086 53.010 53.050 0.077 0.000 0.898 29 N CB 0.663 39.190 38.487 0.067 0.000 1.176 29 N HN -0.080 nan 8.380 nan 0.000 0.507 30 T N -0.153 114.449 114.554 0.080 0.000 2.863 30 T HA 0.271 4.623 4.350 0.003 0.000 0.285 30 T C -1.839 172.869 174.700 0.014 0.000 1.009 30 T CA -2.305 59.825 62.100 0.049 0.000 0.989 30 T CB 1.653 70.547 68.868 0.043 0.000 1.004 30 T HN -0.135 nan 8.240 nan 0.000 0.455 31 P HA -0.169 nan 4.420 nan 0.000 0.217 31 P C 1.635 178.846 177.300 -0.148 0.000 1.158 31 P CA 1.011 64.101 63.100 -0.017 0.000 0.887 31 P CB 0.025 31.751 31.700 0.043 0.000 0.792 32 V N -0.735 119.125 119.914 -0.090 0.000 2.287 32 V HA -0.222 3.900 4.120 0.003 0.000 0.248 32 V C 2.458 178.484 176.094 -0.114 0.000 1.053 32 V CA 1.968 64.209 62.300 -0.099 0.000 1.027 32 V CB -1.294 30.500 31.823 -0.049 0.000 0.646 32 V HN -0.015 nan 8.190 nan 0.000 0.447 33 V N -0.264 119.617 119.914 -0.055 0.000 2.453 33 V HA -0.216 3.906 4.120 0.003 0.000 0.247 33 V C 2.377 178.421 176.094 -0.084 0.000 1.048 33 V CA 1.826 64.110 62.300 -0.026 0.000 1.049 33 V CB -0.681 31.172 31.823 0.050 0.000 0.672 33 V HN 0.609 nan 8.190 nan 0.000 0.457 34 E N 0.090 120.209 120.200 -0.135 0.000 2.160 34 E HA -0.191 4.161 4.350 0.003 0.000 0.195 34 E C 2.239 178.567 176.600 -0.453 0.000 0.991 34 E CA 1.801 58.098 56.400 -0.172 0.000 0.810 34 E CB -0.259 29.396 29.700 -0.074 0.000 0.742 34 E HN 0.598 nan 8.360 nan 0.000 0.466 35 T N 0.929 115.029 114.554 -0.757 0.000 2.777 35 T HA -0.105 4.247 4.350 0.003 0.000 0.266 35 T C 1.880 176.457 174.700 -0.205 0.000 1.040 35 T CA 1.010 62.614 62.100 -0.826 0.000 1.141 35 T CB -0.092 68.372 68.868 -0.673 0.000 0.868 35 T HN 0.128 nan 8.240 nan 0.000 0.444 36 M N 0.943 120.472 119.600 -0.119 0.000 2.159 36 M HA -0.120 4.362 4.480 0.003 0.000 0.263 36 M C 2.535 178.849 176.300 0.023 0.000 1.063 36 M CA 1.584 56.875 55.300 -0.015 0.000 1.110 36 M CB -0.466 32.132 32.600 -0.003 0.000 1.374 36 M HN 0.255 nan 8.290 nan 0.000 0.411 37 Q N -0.864 118.949 119.800 0.023 0.000 2.079 37 Q HA -0.192 4.150 4.340 0.003 0.000 0.200 37 Q C 1.985 178.049 176.000 0.107 0.000 0.974 37 Q CA 1.611 57.451 55.803 0.062 0.000 0.840 37 Q CB -0.333 28.444 28.738 0.065 0.000 0.898 37 Q HN 0.537 nan 8.270 nan 0.000 0.430 38 Y N 0.761 121.077 120.300 0.025 0.000 2.181 38 Y HA -0.153 4.399 4.550 0.003 0.000 0.288 38 Y C 2.181 178.132 175.900 0.086 0.000 1.146 38 Y CA 1.778 59.944 58.100 0.111 0.000 1.164 38 Y CB -0.438 38.193 38.460 0.285 0.000 0.982 38 Y HN 0.075 nan 8.280 nan 0.000 0.515 39 G N -0.872 108.040 108.800 0.188 0.000 2.430 39 G HA2 -0.087 3.875 3.960 0.003 0.000 0.216 39 G HA3 -0.087 3.875 3.960 0.003 0.000 0.216 39 G C 1.650 176.555 174.900 0.009 0.000 1.146 39 G CA 0.644 45.803 45.100 0.098 0.000 0.793 39 G HN 0.558 nan 8.290 nan 0.000 0.537 40 A N 0.160 122.991 122.820 0.018 0.000 1.911 40 A HA 0.371 4.693 4.320 0.003 0.000 0.212 40 A C 2.293 179.880 177.584 0.005 0.000 1.189 40 A CA 0.664 52.711 52.037 0.016 0.000 0.639 40 A CB -0.178 18.845 19.000 0.038 0.000 0.839 40 A HN 0.290 nan 8.150 nan 0.000 0.449 41 L N -0.415 120.803 121.223 -0.008 0.000 2.202 41 L HA 0.191 4.533 4.340 0.003 0.000 0.205 41 L C 0.127 176.965 176.870 -0.052 0.000 1.083 41 L CA 0.025 54.858 54.840 -0.012 0.000 0.790 41 L CB -0.231 41.831 42.059 0.005 0.000 0.942 41 L HN 0.188 nan 8.230 nan 0.000 0.452 42 L N 1.249 122.394 121.223 -0.130 0.000 2.369 42 L HA 0.392 4.734 4.340 0.003 0.000 0.279 42 L C 0.717 177.503 176.870 -0.139 0.000 1.108 42 L CA -0.093 54.641 54.840 -0.177 0.000 0.852 42 L CB -0.265 41.578 42.059 -0.360 0.000 1.169 42 L HN 0.260 nan 8.230 nan 0.000 0.452 43 G N 2.309 111.062 108.800 -0.077 0.000 2.819 43 G HA2 0.262 4.223 3.960 0.003 0.000 0.682 43 G HA3 0.262 4.223 3.960 0.003 0.000 0.682 43 G C -0.068 174.823 174.900 -0.017 0.000 1.481 43 G CA -0.470 44.604 45.100 -0.044 0.000 0.904 43 G HN 1.343 nan 8.290 nan 0.000 0.563 44 G N -0.749 108.054 108.800 0.005 0.000 2.465 44 G HA2 0.367 4.328 3.960 0.003 0.000 0.681 44 G HA3 0.367 4.328 3.960 0.003 0.000 0.681 44 G C 0.171 175.087 174.900 0.027 0.000 1.340 44 G CA 0.425 45.544 45.100 0.032 0.000 0.884 44 G HN 1.117 nan 8.290 nan 0.000 0.650 45 K N 0.267 120.683 120.400 0.027 0.000 2.361 45 K HA 0.117 4.439 4.320 0.003 0.000 0.196 45 K C 1.264 177.868 176.600 0.006 0.000 1.039 45 K CA 0.237 56.528 56.287 0.006 0.000 1.001 45 K CB 0.021 32.528 32.500 0.012 0.000 0.795 45 K HN 0.459 nan 8.250 nan 0.000 0.495 46 R N 0.380 120.895 120.500 0.026 0.000 3.525 46 R HA -0.194 4.148 4.340 0.003 0.000 0.276 46 R C 0.699 177.046 176.300 0.078 0.000 1.116 46 R CA 0.403 56.538 56.100 0.058 0.000 0.745 46 R CB -2.815 27.546 30.300 0.103 0.000 1.185 46 R HN 0.316 nan 8.270 nan 0.000 0.454 47 L N -0.506 120.719 121.223 0.003 0.000 2.131 47 L HA -0.140 4.202 4.340 0.003 0.000 0.210 47 L C 2.512 179.453 176.870 0.118 0.000 1.092 47 L CA 1.760 56.634 54.840 0.057 0.000 0.759 47 L CB -0.240 41.788 42.059 -0.051 0.000 0.903 47 L HN 0.267 nan 8.230 nan 0.000 0.435 48 R N -0.087 120.404 120.500 -0.015 0.000 2.062 48 R HA -0.110 4.232 4.340 0.003 0.000 0.231 48 R C -0.249 176.070 176.300 0.033 0.000 1.136 48 R CA 1.223 57.319 56.100 -0.007 0.000 0.948 48 R CB -1.498 28.737 30.300 -0.108 0.000 0.845 48 R HN 0.277 nan 8.270 nan 0.000 0.430 49 P HA -0.193 nan 4.420 nan 0.000 0.216 49 P C 0.953 178.309 177.300 0.094 0.000 1.150 49 P CA 1.129 64.207 63.100 -0.037 0.000 0.843 49 P CB -0.056 31.684 31.700 0.066 0.000 0.787 50 F N 0.136 120.159 119.950 0.122 0.000 2.126 50 F HA -0.180 4.349 4.527 0.003 0.000 0.299 50 F C 1.929 177.839 175.800 0.184 0.000 1.096 50 F CA 1.471 59.589 58.000 0.197 0.000 1.255 50 F CB -0.875 38.210 39.000 0.141 0.000 0.997 50 F HN -0.246 nan 8.300 nan 0.000 0.479 51 L N -0.741 120.686 121.223 0.340 0.000 2.083 51 L HA -0.223 4.119 4.340 0.003 0.000 0.209 51 L C 2.327 179.238 176.870 0.069 0.000 1.083 51 L CA 0.926 55.911 54.840 0.242 0.000 0.752 51 L CB -0.795 41.429 42.059 0.276 0.000 0.899 51 L HN 0.050 nan 8.230 nan 0.000 0.433 52 V N -1.239 118.664 119.914 -0.020 0.000 2.270 52 V HA -0.293 3.829 4.120 0.003 0.000 0.245 52 V C 2.253 178.286 176.094 -0.102 0.000 1.043 52 V CA 1.711 63.945 62.300 -0.110 0.000 1.014 52 V CB -0.668 31.001 31.823 -0.257 0.000 0.645 52 V HN 0.256 nan 8.190 nan 0.000 0.447 53 Y N 0.836 121.113 120.300 -0.039 0.000 2.181 53 Y HA -0.156 4.396 4.550 0.003 0.000 0.288 53 Y C 2.540 178.467 175.900 0.045 0.000 1.146 53 Y CA 1.245 59.340 58.100 -0.009 0.000 1.164 53 Y CB -1.156 37.326 38.460 0.035 0.000 0.982 53 Y HN 0.192 nan 8.280 nan 0.000 0.515 54 A N -0.661 122.130 122.820 -0.050 0.000 1.898 54 A HA -0.146 4.176 4.320 0.003 0.000 0.216 54 A C 2.289 179.858 177.584 -0.025 0.000 1.181 54 A CA 2.116 54.072 52.037 -0.135 0.000 0.620 54 A CB -1.150 17.611 19.000 -0.398 0.000 0.819 54 A HN 0.416 nan 8.150 nan 0.000 0.442 55 T N -0.220 114.338 114.554 0.007 0.000 2.737 55 T HA -0.010 4.342 4.350 0.003 0.000 0.265 55 T C 2.000 176.785 174.700 0.143 0.000 1.038 55 T CA 1.348 63.485 62.100 0.062 0.000 1.144 55 T CB -0.661 68.280 68.868 0.121 0.000 0.866 55 T HN 0.552 nan 8.240 nan 0.000 0.434 56 G N 0.852 109.709 108.800 0.095 0.000 2.421 56 G HA2 -0.252 3.710 3.960 0.003 0.000 0.216 56 G HA3 -0.252 3.710 3.960 0.003 0.000 0.216 56 G C 1.213 176.122 174.900 0.015 0.000 1.171 56 G CA 0.870 46.013 45.100 0.071 0.000 0.775 56 G HN 0.568 nan 8.290 nan 0.000 0.543 57 H N -0.355 118.738 119.070 0.039 0.000 2.457 57 H HA 0.089 4.647 4.556 0.003 0.000 0.297 57 H C 2.656 177.933 175.328 -0.085 0.000 1.092 57 H CA 1.226 57.266 56.048 -0.014 0.000 1.309 57 H CB -0.070 29.665 29.762 -0.044 0.000 1.382 57 H HN 0.247 nan 8.280 nan 0.000 0.535 58 M N -0.499 119.042 119.600 -0.098 0.000 2.279 58 M HA -0.139 4.343 4.480 0.003 0.000 0.264 58 M C 0.550 176.541 176.300 -0.515 0.000 1.062 58 M CA 1.465 56.535 55.300 -0.383 0.000 1.099 58 M CB 0.067 32.255 32.600 -0.687 0.000 1.394 58 M HN 0.261 nan 8.290 nan 0.000 0.426 59 F N -0.797 119.151 119.950 -0.003 0.000 2.639 59 F HA 0.347 4.876 4.527 0.003 0.000 0.302 59 F C 1.486 177.282 175.800 -0.007 0.000 1.097 59 F CA 0.144 58.138 58.000 -0.010 0.000 1.294 59 F CB 0.023 39.011 39.000 -0.020 0.000 1.027 59 F HN 0.272 nan 8.300 nan 0.000 0.550 60 G N 1.042 109.904 108.800 0.104 0.000 2.160 60 G HA2 -0.268 3.694 3.960 0.003 0.000 0.251 60 G HA3 -0.268 3.694 3.960 0.003 0.000 0.251 60 G C 0.033 174.969 174.900 0.060 0.000 1.008 60 G CA 0.072 45.221 45.100 0.080 0.000 0.724 60 G HN 0.162 nan 8.290 nan 0.000 0.514 61 V N 0.800 120.734 119.914 0.033 0.000 2.614 61 V HA 0.511 4.633 4.120 0.003 0.000 0.291 61 V C 1.419 177.467 176.094 -0.075 0.000 1.049 61 V CA 0.393 62.684 62.300 -0.015 0.000 1.038 61 V CB 1.492 33.302 31.823 -0.021 0.000 0.980 61 V HN 0.657 nan 8.190 nan 0.000 0.481 62 S N 3.406 119.093 115.700 -0.022 0.000 2.573 62 S HA 0.016 4.488 4.470 0.003 0.000 0.277 62 S C 1.456 176.051 174.600 -0.010 0.000 1.346 62 S CA 0.305 58.508 58.200 0.005 0.000 1.034 62 S CB 0.929 64.145 63.200 0.027 0.000 0.879 62 S HN 0.885 nan 8.310 nan 0.000 0.528 63 T N 3.683 118.280 114.554 0.071 0.000 2.737 63 T HA -0.106 4.245 4.350 0.003 0.000 0.265 63 T C 1.815 176.597 174.700 0.137 0.000 1.038 63 T CA 1.666 63.844 62.100 0.130 0.000 1.144 63 T CB -0.706 68.235 68.868 0.121 0.000 0.866 63 T HN 0.761 nan 8.240 nan 0.000 0.434 64 N N 0.695 119.446 118.700 0.085 0.000 2.091 64 N HA -0.139 4.603 4.740 0.003 0.000 0.193 64 N C 1.783 177.351 175.510 0.098 0.000 1.021 64 N CA 1.946 55.042 53.050 0.077 0.000 0.862 64 N CB -0.462 38.051 38.487 0.043 0.000 1.018 64 N HN 0.259 nan 8.380 nan 0.000 0.429 65 T N 0.283 114.882 114.554 0.074 0.000 2.737 65 T HA -0.001 4.351 4.350 0.003 0.000 0.265 65 T C 1.785 176.526 174.700 0.067 0.000 1.038 65 T CA 0.952 63.089 62.100 0.063 0.000 1.144 65 T CB -0.244 68.640 68.868 0.027 0.000 0.866 65 T HN 0.178 nan 8.240 nan 0.000 0.434 66 L N 1.050 122.314 121.223 0.068 0.000 2.353 66 L HA -0.085 4.257 4.340 0.003 0.000 0.220 66 L C 2.186 179.086 176.870 0.050 0.000 1.133 66 L CA 0.715 55.575 54.840 0.033 0.000 0.798 66 L CB -0.567 41.519 42.059 0.046 0.000 0.922 66 L HN 0.135 nan 8.230 nan 0.000 0.445 67 D N 0.390 120.926 120.400 0.227 0.000 2.221 67 D HA -0.180 4.462 4.640 0.003 0.000 0.204 67 D C 2.145 178.612 176.300 0.278 0.000 0.982 67 D CA 1.377 55.549 54.000 0.286 0.000 0.857 67 D CB 0.080 41.049 40.800 0.281 0.000 0.934 67 D HN 0.373 nan 8.370 nan 0.000 0.475 68 A N 1.440 124.375 122.820 0.192 0.000 1.825 68 A HA -0.077 4.245 4.320 0.003 0.000 0.214 68 A C -0.283 177.222 177.584 -0.131 0.000 1.206 68 A CA 1.332 53.368 52.037 -0.001 0.000 0.609 68 A CB -1.512 17.473 19.000 -0.025 0.000 0.851 68 A HN 0.184 nan 8.150 nan 0.000 0.445 69 P HA -0.097 nan 4.420 nan 0.000 0.220 69 P C 1.499 178.697 177.300 -0.171 0.000 1.148 69 P CA 1.875 64.889 63.100 -0.143 0.000 0.803 69 P CB -0.153 31.475 31.700 -0.120 0.000 0.782 70 A N 0.747 123.431 122.820 -0.227 0.000 1.873 70 A HA -0.024 4.298 4.320 0.003 0.000 0.215 70 A C 2.495 180.007 177.584 -0.120 0.000 1.186 70 A CA 2.132 53.986 52.037 -0.306 0.000 0.616 70 A CB -1.529 17.044 19.000 -0.711 0.000 0.823 70 A HN 0.218 nan 8.150 nan 0.000 0.442 71 A N -0.211 122.591 122.820 -0.030 0.000 1.898 71 A HA 0.201 4.523 4.320 0.003 0.000 0.216 71 A C 2.494 180.037 177.584 -0.067 0.000 1.181 71 A CA 2.001 54.058 52.037 0.034 0.000 0.620 71 A CB -0.979 18.148 19.000 0.213 0.000 0.819 71 A HN 1.020 nan 8.150 nan 0.000 0.442 72 A N 0.055 122.778 122.820 -0.161 0.000 1.902 72 A HA -0.024 4.298 4.320 0.003 0.000 0.217 72 A C 2.335 179.824 177.584 -0.159 0.000 1.181 72 A CA 2.265 54.175 52.037 -0.211 0.000 0.623 72 A CB -1.279 17.559 19.000 -0.270 0.000 0.818 72 A HN 1.152 nan 8.150 nan 0.000 0.443 73 V N -2.013 117.829 119.914 -0.119 0.000 2.515 73 V HA -0.164 3.958 4.120 0.003 0.000 0.250 73 V C 2.143 178.229 176.094 -0.013 0.000 1.058 73 V CA 2.603 64.859 62.300 -0.073 0.000 1.064 73 V CB -0.852 30.931 31.823 -0.066 0.000 0.675 73 V HN 0.482 nan 8.190 nan 0.000 0.461 74 E N 0.109 120.308 120.200 -0.001 0.000 2.152 74 E HA -0.097 4.255 4.350 0.003 0.000 0.192 74 E C 1.981 178.623 176.600 0.071 0.000 0.983 74 E CA 1.776 58.215 56.400 0.066 0.000 0.818 74 E CB -0.758 28.982 29.700 0.066 0.000 0.758 74 E HN 0.713 nan 8.360 nan 0.000 0.467 75 C N 0.463 119.776 119.300 0.022 0.000 2.429 75 C HA -0.095 4.367 4.460 0.003 0.000 0.277 75 C C 2.407 177.445 174.990 0.080 0.000 1.262 75 C CA 0.356 59.389 59.018 0.026 0.000 1.733 75 C CB -0.859 26.863 27.740 -0.030 0.000 2.010 75 C HN 0.458 nan 8.230 nan 0.000 0.483 76 I N 0.598 121.206 120.570 0.063 0.000 2.179 76 I HA -0.172 4.000 4.170 0.003 0.000 0.242 76 I C 2.383 178.526 176.117 0.043 0.000 1.088 76 I CA 2.015 63.408 61.300 0.156 0.000 1.357 76 I CB -1.750 36.289 38.000 0.065 0.000 1.051 76 I HN 0.459 nan 8.210 nan 0.000 0.409 77 H N 1.543 120.576 119.070 -0.062 0.000 2.290 77 H HA -0.107 4.451 4.556 0.003 0.000 0.298 77 H C 2.170 177.431 175.328 -0.111 0.000 1.087 77 H CA 2.195 58.182 56.048 -0.101 0.000 1.291 77 H CB -0.089 29.633 29.762 -0.067 0.000 1.369 77 H HN 0.249 nan 8.280 nan 0.000 0.492 78 A N 0.257 122.984 122.820 -0.155 0.000 1.883 78 A HA -0.230 4.091 4.320 0.003 0.000 0.217 78 A C 2.425 179.926 177.584 -0.137 0.000 1.186 78 A CA 1.866 53.800 52.037 -0.172 0.000 0.624 78 A CB -1.512 17.470 19.000 -0.030 0.000 0.822 78 A HN 0.794 nan 8.150 nan 0.000 0.444 79 Y N 1.778 121.997 120.300 -0.135 0.000 2.224 79 Y HA -0.175 4.378 4.550 0.005 0.000 0.289 79 Y C 2.512 178.283 175.900 -0.215 0.000 1.146 79 Y CA 1.646 59.630 58.100 -0.193 0.000 1.182 79 Y CB -1.019 37.313 38.460 -0.213 0.000 0.983 79 Y HN 0.357 nan 8.280 nan 0.000 0.524 80 S N 0.890 115.997 115.700 -0.989 0.000 2.382 80 S HA -0.189 4.283 4.470 0.003 0.000 0.228 80 S C 1.904 176.310 174.600 -0.323 0.000 1.027 80 S CA 1.557 59.283 58.200 -0.789 0.000 0.991 80 S CB -1.151 61.703 63.200 -0.576 0.000 0.823 80 S HN 0.586 nan 8.310 nan 0.000 0.469 81 L N 0.637 121.688 121.223 -0.287 0.000 2.072 81 L HA 0.047 4.389 4.340 0.003 0.000 0.205 81 L C 2.649 179.508 176.870 -0.017 0.000 1.079 81 L CA 1.104 55.851 54.840 -0.155 0.000 0.752 81 L CB -0.680 41.245 42.059 -0.223 0.000 0.906 81 L HN 0.293 nan 8.230 nan 0.000 0.436 82 I N -0.721 119.856 120.570 0.011 0.000 2.179 82 I HA -0.303 3.869 4.170 0.003 0.000 0.242 82 I C 2.637 178.912 176.117 0.263 0.000 1.088 82 I CA 1.259 62.651 61.300 0.154 0.000 1.357 82 I CB -0.463 37.637 38.000 0.166 0.000 1.051 82 I HN 0.277 nan 8.210 nan 0.000 0.409 83 H N 0.701 119.811 119.070 0.067 0.000 2.357 83 H HA -0.120 4.438 4.556 0.003 0.000 0.301 83 H C 1.857 177.195 175.328 0.017 0.000 1.082 83 H CA 1.233 57.320 56.048 0.065 0.000 1.342 83 H CB -0.497 29.336 29.762 0.118 0.000 1.389 83 H HN 0.251 nan 8.280 nan 0.000 0.511 84 D N 0.411 120.879 120.400 0.114 0.000 2.178 84 D HA -0.114 4.528 4.640 0.003 0.000 0.201 84 D C 1.393 177.724 176.300 0.052 0.000 0.980 84 D CA 0.989 55.021 54.000 0.052 0.000 0.842 84 D CB -0.216 40.593 40.800 0.014 0.000 0.948 84 D HN 0.375 nan 8.370 nan 0.000 0.472 85 D N 0.089 120.543 120.400 0.091 0.000 2.264 85 D HA -0.022 4.620 4.640 0.003 0.000 0.208 85 D C 0.784 177.109 176.300 0.042 0.000 0.966 85 D CA 0.078 54.166 54.000 0.146 0.000 0.864 85 D CB -0.030 40.920 40.800 0.250 0.000 0.933 85 D HN 0.249 nan 8.370 nan 0.000 0.499 86 L N 1.262 122.412 121.223 -0.120 0.000 2.543 86 L HA -0.044 4.298 4.340 0.003 0.000 0.285 86 L C -1.036 175.652 176.870 -0.305 0.000 1.236 86 L CA -0.978 53.614 54.840 -0.413 0.000 0.871 86 L CB 0.139 42.068 42.059 -0.218 0.000 1.121 86 L HN -0.145 nan 8.230 nan 0.000 0.501 87 P HA -0.229 nan 4.420 nan 0.000 0.216 87 P C 1.159 178.406 177.300 -0.088 0.000 1.150 87 P CA 1.679 64.689 63.100 -0.150 0.000 0.843 87 P CB 0.169 31.799 31.700 -0.117 0.000 0.787 88 A N -2.363 120.400 122.820 -0.096 0.000 2.067 88 A HA -0.098 4.224 4.320 0.003 0.000 0.219 88 A C 1.884 179.442 177.584 -0.043 0.000 1.158 88 A CA 1.316 53.317 52.037 -0.060 0.000 0.661 88 A CB -0.873 18.090 19.000 -0.062 0.000 0.801 88 A HN 0.118 nan 8.150 nan 0.000 0.452 89 M N -1.540 118.031 119.600 -0.048 0.000 2.094 89 M HA 0.133 4.615 4.480 0.003 0.000 0.163 89 M C 0.836 177.131 176.300 -0.008 0.000 1.495 89 M CA 0.281 55.569 55.300 -0.021 0.000 1.481 89 M CB -0.439 32.156 32.600 -0.008 0.000 0.856 89 M HN 0.081 nan 8.290 nan 0.000 0.650 90 D N 0.260 120.663 120.400 0.005 0.000 2.277 90 D HA -0.041 4.600 4.640 0.003 0.000 0.208 90 D C -0.332 175.984 176.300 0.027 0.000 0.962 90 D CA 0.901 54.914 54.000 0.021 0.000 0.865 90 D CB -0.305 40.516 40.800 0.034 0.000 0.939 90 D HN 0.432 nan 8.370 nan 0.000 0.510 91 D N 1.549 121.959 120.400 0.016 0.000 3.133 91 D HA -0.138 4.504 4.640 0.003 0.000 0.239 91 D C -1.496 174.863 176.300 0.098 0.000 1.136 91 D CA 0.366 54.385 54.000 0.031 0.000 0.898 91 D CB -0.799 40.011 40.800 0.017 0.000 0.959 91 D HN 0.008 nan 8.370 nan 0.000 0.415 92 D N 1.820 122.324 120.400 0.173 0.000 2.344 92 D HA 0.236 4.878 4.640 0.003 0.000 0.239 92 D C 0.828 177.235 176.300 0.179 0.000 1.064 92 D CA -0.544 53.551 54.000 0.159 0.000 0.829 92 D CB 1.465 42.341 40.800 0.127 0.000 1.129 92 D HN 0.087 nan 8.370 nan 0.000 0.506 93 D N 0.944 121.399 120.400 0.091 0.000 2.249 93 D HA 0.082 4.724 4.640 0.003 0.000 0.205 93 D C 0.474 176.769 176.300 -0.009 0.000 0.962 93 D CA 0.753 54.763 54.000 0.016 0.000 0.860 93 D CB 0.669 41.481 40.800 0.020 0.000 0.955 93 D HN 0.321 nan 8.370 nan 0.000 0.505 94 L N -0.393 120.845 121.223 0.025 0.000 2.341 94 L HA 0.584 4.926 4.340 0.003 0.000 0.267 94 L C -0.172 176.723 176.870 0.040 0.000 1.009 94 L CA -0.926 53.930 54.840 0.028 0.000 0.819 94 L CB 2.740 44.814 42.059 0.024 0.000 1.323 94 L HN -0.278 nan 8.230 nan 0.000 0.425 95 R N 1.000 121.524 120.500 0.040 0.000 2.604 95 R HA 0.385 4.727 4.340 0.003 0.000 0.261 95 R C -0.785 175.526 176.300 0.019 0.000 1.080 95 R CA -0.687 55.434 56.100 0.034 0.000 0.917 95 R CB 1.304 31.628 30.300 0.041 0.000 1.252 95 R HN 0.617 nan 8.270 nan 0.000 0.456 96 R N 2.227 122.734 120.500 0.011 0.000 3.627 96 R HA -0.228 4.114 4.340 0.003 0.000 0.281 96 R C 0.686 176.986 176.300 0.001 0.000 1.140 96 R CA 1.164 57.264 56.100 -0.000 0.000 0.761 96 R CB -1.774 28.512 30.300 -0.023 0.000 1.181 96 R HN 1.156 nan 8.270 nan 0.000 0.472 97 G N -0.959 107.848 108.800 0.012 0.000 2.155 97 G HA2 -0.318 3.644 3.960 0.003 0.000 0.257 97 G HA3 -0.318 3.644 3.960 0.003 0.000 0.257 97 G C 0.067 174.979 174.900 0.020 0.000 0.983 97 G CA 0.600 45.709 45.100 0.014 0.000 0.676 97 G HN 0.301 nan 8.290 nan 0.000 0.528 98 L N -0.883 120.358 121.223 0.030 0.000 2.376 98 L HA 0.552 4.894 4.340 0.003 0.000 0.258 98 L C -2.372 174.550 176.870 0.086 0.000 1.013 98 L CA -2.779 52.099 54.840 0.063 0.000 0.822 98 L CB 2.185 44.288 42.059 0.075 0.000 1.388 98 L HN -0.219 nan 8.230 nan 0.000 0.413 99 P HA 0.035 nan 4.420 nan 0.000 0.266 99 P C -0.441 176.925 177.300 0.110 0.000 1.195 99 P CA -0.155 62.968 63.100 0.038 0.000 0.768 99 P CB 0.367 32.044 31.700 -0.039 0.000 0.838 100 T N -0.441 114.110 114.554 -0.004 0.000 2.726 100 T HA 0.046 4.398 4.350 0.003 0.000 0.294 100 T C 1.297 176.016 174.700 0.032 0.000 1.013 100 T CA -0.453 61.667 62.100 0.033 0.000 0.996 100 T CB -0.259 68.567 68.868 -0.069 0.000 1.016 100 T HN 0.372 nan 8.240 nan 0.000 0.529 101 C N 1.357 120.773 119.300 0.194 0.000 2.413 101 C HA -0.107 4.354 4.460 0.003 0.000 0.276 101 C C 2.773 177.880 174.990 0.194 0.000 1.236 101 C CA 1.145 60.337 59.018 0.290 0.000 1.735 101 C CB -1.737 26.206 27.740 0.338 0.000 2.031 101 C HN 1.084 nan 8.230 nan 0.000 0.474 102 H N -0.125 119.035 119.070 0.151 0.000 2.423 102 H HA -0.049 4.509 4.556 0.003 0.000 0.297 102 H C 2.038 177.395 175.328 0.049 0.000 1.075 102 H CA 1.892 58.002 56.048 0.102 0.000 1.342 102 H CB -0.948 28.859 29.762 0.076 0.000 1.395 102 H HN 0.351 nan 8.280 nan 0.000 0.530 103 V N 1.506 121.131 119.914 -0.481 0.000 2.307 103 V HA -0.216 3.906 4.120 0.003 0.000 0.245 103 V C 2.888 178.846 176.094 -0.227 0.000 1.045 103 V CA 2.238 64.364 62.300 -0.290 0.000 1.024 103 V CB -0.565 31.065 31.823 -0.321 0.000 0.651 103 V HN 0.354 nan 8.190 nan 0.000 0.449 104 K N -0.763 119.444 120.400 -0.323 0.000 2.103 104 K HA -0.064 4.258 4.320 0.003 0.000 0.204 104 K C 1.600 177.793 176.600 -0.678 0.000 1.052 104 K CA 1.637 57.564 56.287 -0.600 0.000 0.945 104 K CB -0.017 31.878 32.500 -1.009 0.000 0.722 104 K HN 0.450 nan 8.250 nan 0.000 0.443 105 F N -0.036 119.829 119.950 -0.141 0.000 2.706 105 F HA 0.349 4.879 4.527 0.004 0.000 0.313 105 F C 0.524 176.309 175.800 -0.025 0.000 1.096 105 F CA 0.172 58.123 58.000 -0.082 0.000 1.219 105 F CB 1.373 40.328 39.000 -0.075 0.000 1.051 105 F HN 0.174 nan 8.300 nan 0.000 0.568 106 G N 0.904 109.784 108.800 0.134 0.000 2.690 106 G HA2 -0.196 3.766 3.960 0.003 0.000 0.686 106 G HA3 -0.196 3.766 3.960 0.003 0.000 0.686 106 G C 0.391 175.389 174.900 0.163 0.000 1.277 106 G CA -0.418 44.756 45.100 0.122 0.000 0.799 106 G HN 0.254 nan 8.290 nan 0.000 0.613 107 E N 0.447 120.728 120.200 0.135 0.000 2.077 107 E HA -0.113 4.239 4.350 0.003 0.000 0.193 107 E C 2.977 179.622 176.600 0.075 0.000 0.989 107 E CA 1.613 58.078 56.400 0.107 0.000 0.800 107 E CB -0.113 29.610 29.700 0.038 0.000 0.746 107 E HN 0.869 nan 8.360 nan 0.000 0.452 108 A N 1.793 124.648 122.820 0.057 0.000 1.865 108 A HA -0.284 4.038 4.320 0.003 0.000 0.217 108 A C 1.834 179.448 177.584 0.050 0.000 1.191 108 A CA 2.052 54.111 52.037 0.037 0.000 0.623 108 A CB -0.886 18.130 19.000 0.026 0.000 0.826 108 A HN 0.233 nan 8.150 nan 0.000 0.444 109 N N -0.071 118.670 118.700 0.068 0.000 2.120 109 N HA -0.076 4.665 4.740 0.003 0.000 0.188 109 N C 1.957 177.510 175.510 0.071 0.000 1.024 109 N CA 1.171 54.252 53.050 0.053 0.000 0.852 109 N CB -0.273 38.254 38.487 0.066 0.000 1.003 109 N HN 0.514 nan 8.380 nan 0.000 0.424 110 A N 1.184 124.083 122.820 0.132 0.000 1.902 110 A HA -0.114 4.208 4.320 0.003 0.000 0.217 110 A C 2.127 179.840 177.584 0.214 0.000 1.181 110 A CA 1.041 53.188 52.037 0.184 0.000 0.623 110 A CB -0.665 18.484 19.000 0.249 0.000 0.818 110 A HN 0.196 nan 8.150 nan 0.000 0.443 111 I N -0.380 120.270 120.570 0.133 0.000 2.127 111 I HA -0.284 3.888 4.170 0.003 0.000 0.241 111 I C 2.446 178.699 176.117 0.226 0.000 1.075 111 I CA 1.336 62.696 61.300 0.100 0.000 1.334 111 I CB -0.431 37.547 38.000 -0.035 0.000 1.040 111 I HN 0.289 nan 8.210 nan 0.000 0.405 112 L N 0.492 121.784 121.223 0.114 0.000 2.046 112 L HA -0.202 4.140 4.340 0.003 0.000 0.208 112 L C 2.874 179.790 176.870 0.077 0.000 1.077 112 L CA 1.365 56.252 54.840 0.078 0.000 0.747 112 L CB -0.747 41.327 42.059 0.026 0.000 0.896 112 L HN 0.259 nan 8.230 nan 0.000 0.432 113 A N 0.276 123.140 122.820 0.073 0.000 1.933 113 A HA -0.135 4.187 4.320 0.003 0.000 0.218 113 A C 2.390 180.004 177.584 0.050 0.000 1.175 113 A CA 1.780 53.842 52.037 0.041 0.000 0.628 113 A CB -1.205 17.801 19.000 0.010 0.000 0.814 113 A HN 0.455 nan 8.150 nan 0.000 0.444 114 G N -0.283 108.580 108.800 0.104 0.000 2.402 114 G HA2 -0.210 3.752 3.960 0.003 0.000 0.216 114 G HA3 -0.210 3.752 3.960 0.003 0.000 0.216 114 G C 1.147 175.915 174.900 -0.220 0.000 1.162 114 G CA 1.145 46.196 45.100 -0.082 0.000 0.777 114 G HN 0.445 nan 8.290 nan 0.000 0.539 115 D N 1.136 121.507 120.400 -0.048 0.000 2.104 115 D HA -0.075 4.567 4.640 0.003 0.000 0.194 115 D C 2.809 179.036 176.300 -0.122 0.000 0.994 115 D CA 1.360 55.299 54.000 -0.101 0.000 0.830 115 D CB -0.453 40.366 40.800 0.033 0.000 0.959 115 D HN 0.308 nan 8.370 nan 0.000 0.452 116 A N 0.440 123.231 122.820 -0.048 0.000 1.930 116 A HA -0.075 4.247 4.320 0.003 0.000 0.217 116 A C 2.398 179.961 177.584 -0.035 0.000 1.175 116 A CA 0.705 52.728 52.037 -0.023 0.000 0.627 116 A CB -0.664 18.341 19.000 0.009 0.000 0.815 116 A HN 0.193 nan 8.150 nan 0.000 0.443 117 L N -0.835 120.359 121.223 -0.048 0.000 2.093 117 L HA -0.235 4.107 4.340 0.003 0.000 0.208 117 L C 2.879 179.705 176.870 -0.074 0.000 1.085 117 L CA 1.767 56.591 54.840 -0.027 0.000 0.755 117 L CB -0.421 41.658 42.059 0.032 0.000 0.904 117 L HN 0.621 nan 8.230 nan 0.000 0.435 118 Q N -0.325 119.342 119.800 -0.222 0.000 2.084 118 Q HA -0.203 4.139 4.340 0.003 0.000 0.202 118 Q C 1.989 177.969 176.000 -0.034 0.000 0.978 118 Q CA 2.305 57.956 55.803 -0.252 0.000 0.844 118 Q CB -0.009 28.353 28.738 -0.627 0.000 0.898 118 Q HN 0.428 nan 8.270 nan 0.000 0.426 119 T N 1.651 116.203 114.554 -0.003 0.000 2.746 119 T HA -0.162 4.190 4.350 0.003 0.000 0.267 119 T C 1.721 176.464 174.700 0.071 0.000 1.039 119 T CA 1.165 63.326 62.100 0.102 0.000 1.142 119 T CB -0.321 68.573 68.868 0.044 0.000 0.866 119 T HN 0.245 nan 8.240 nan 0.000 0.444 120 L N 1.604 122.827 121.223 -0.001 0.000 2.079 120 L HA -0.001 4.341 4.340 0.003 0.000 0.210 120 L C 2.617 179.421 176.870 -0.110 0.000 1.081 120 L CA 1.759 56.582 54.840 -0.028 0.000 0.752 120 L CB -1.044 41.008 42.059 -0.012 0.000 0.896 120 L HN 0.247 nan 8.230 nan 0.000 0.433 121 A N -0.875 121.832 122.820 -0.187 0.000 1.908 121 A HA -0.240 4.082 4.320 0.003 0.000 0.218 121 A C 2.115 179.449 177.584 -0.415 0.000 1.181 121 A CA 2.202 54.020 52.037 -0.365 0.000 0.627 121 A CB -1.126 17.557 19.000 -0.528 0.000 0.818 121 A HN 0.508 nan 8.150 nan 0.000 0.445 122 F N -0.027 119.876 119.950 -0.079 0.000 2.293 122 F HA -0.056 4.472 4.527 0.003 0.000 0.297 122 F C 2.746 178.497 175.800 -0.082 0.000 1.089 122 F CA 1.123 59.079 58.000 -0.072 0.000 1.377 122 F CB -0.178 38.790 39.000 -0.053 0.000 1.051 122 F HN 0.105 nan 8.300 nan 0.000 0.511 123 S N 0.535 116.268 115.700 0.056 0.000 2.383 123 S HA -0.110 4.362 4.470 0.003 0.000 0.227 123 S C 2.061 176.606 174.600 -0.092 0.000 1.026 123 S CA 0.990 59.191 58.200 0.001 0.000 0.981 123 S CB -0.367 62.836 63.200 0.005 0.000 0.818 123 S HN 0.267 nan 8.310 nan 0.000 0.472 124 I N 1.341 121.777 120.570 -0.223 0.000 2.202 124 I HA -0.168 4.003 4.170 0.003 0.000 0.242 124 I C 1.976 177.913 176.117 -0.300 0.000 1.091 124 I CA 1.146 62.170 61.300 -0.461 0.000 1.368 124 I CB -0.379 37.149 38.000 -0.786 0.000 1.058 124 I HN 0.229 nan 8.210 nan 0.000 0.410 125 L N 0.346 121.451 121.223 -0.197 0.000 2.141 125 L HA -0.149 4.193 4.340 0.003 0.000 0.209 125 L C 2.648 179.492 176.870 -0.044 0.000 1.094 125 L CA 1.523 56.297 54.840 -0.109 0.000 0.763 125 L CB -0.608 41.410 42.059 -0.069 0.000 0.908 125 L HN 0.363 nan 8.230 nan 0.000 0.437 126 S N -2.075 113.616 115.700 -0.015 0.000 2.478 126 S HA -0.031 4.441 4.470 0.003 0.000 0.222 126 S C 1.195 175.794 174.600 -0.001 0.000 1.008 126 S CA 0.487 58.691 58.200 0.005 0.000 0.928 126 S CB 0.028 63.244 63.200 0.027 0.000 0.781 126 S HN 0.336 nan 8.310 nan 0.000 0.518 127 D N 1.819 122.211 120.400 -0.013 0.000 2.431 127 D HA 0.399 5.041 4.640 0.003 0.000 0.227 127 D C 0.871 177.194 176.300 0.037 0.000 1.030 127 D CA 0.489 54.497 54.000 0.013 0.000 0.897 127 D CB -0.231 40.583 40.800 0.024 0.000 1.058 127 D HN 0.494 nan 8.370 nan 0.000 0.500 128 A N 1.201 124.032 122.820 0.019 0.000 2.531 128 A HA 0.036 4.358 4.320 0.003 0.000 0.236 128 A C 0.506 178.145 177.584 0.091 0.000 1.062 128 A CA -0.059 52.043 52.037 0.109 0.000 0.760 128 A CB -0.076 18.967 19.000 0.073 0.000 0.995 128 A HN 0.006 nan 8.150 nan 0.000 0.501 129 N N 1.937 120.707 118.700 0.116 0.000 2.406 129 N HA 0.221 4.963 4.740 0.003 0.000 0.265 129 N C -0.609 174.940 175.510 0.065 0.000 1.203 129 N CA 0.483 53.576 53.050 0.072 0.000 0.945 129 N CB -0.226 38.298 38.487 0.061 0.000 1.165 129 N HN 0.520 nan 8.380 nan 0.000 0.485 130 M N 5.772 125.397 119.600 0.041 0.000 2.236 130 M HA 0.239 4.721 4.480 0.003 0.000 0.228 130 M C -1.676 174.635 176.300 0.018 0.000 0.906 130 M CA -1.682 53.636 55.300 0.029 0.000 0.761 130 M CB 1.627 34.237 32.600 0.017 0.000 1.439 130 M HN 0.250 nan 8.290 nan 0.000 0.394 131 P HA -0.211 nan 4.420 nan 0.000 0.218 131 P C 0.756 178.061 177.300 0.008 0.000 1.152 131 P CA 1.536 64.645 63.100 0.014 0.000 0.857 131 P CB 0.214 31.923 31.700 0.015 0.000 0.787 132 E N -1.445 118.759 120.200 0.006 0.000 2.474 132 E HA 0.092 4.444 4.350 0.003 0.000 0.195 132 E C 0.242 176.838 176.600 -0.007 0.000 1.039 132 E CA 0.103 56.504 56.400 0.001 0.000 0.881 132 E CB 0.219 29.921 29.700 0.002 0.000 0.970 132 E HN 0.128 nan 8.360 nan 0.000 0.486 133 V N 1.967 121.877 119.914 -0.007 0.000 2.461 133 V HA 0.096 4.218 4.120 0.003 0.000 0.275 133 V C 0.691 176.778 176.094 -0.012 0.000 1.047 133 V CA -0.404 61.887 62.300 -0.014 0.000 0.955 133 V CB 1.437 33.251 31.823 -0.015 0.000 0.988 133 V HN 0.048 nan 8.190 nan 0.000 0.471 134 S N 2.875 118.565 115.700 -0.018 0.000 2.584 134 S HA 0.025 4.496 4.470 0.003 0.000 0.270 134 S C 1.042 175.635 174.600 -0.012 0.000 1.346 134 S CA -0.371 57.820 58.200 -0.015 0.000 1.018 134 S CB 0.631 63.819 63.200 -0.020 0.000 0.899 134 S HN 0.801 nan 8.310 nan 0.000 0.542 135 D N 1.722 122.117 120.400 -0.009 0.000 2.144 135 D HA -0.046 4.596 4.640 0.003 0.000 0.200 135 D C 1.973 178.269 176.300 -0.007 0.000 0.978 135 D CA 0.706 54.703 54.000 -0.006 0.000 0.833 135 D CB -0.166 40.632 40.800 -0.004 0.000 0.961 135 D HN 0.450 nan 8.370 nan 0.000 0.470 136 R N 0.958 121.452 120.500 -0.010 0.000 2.115 136 R HA -0.110 4.232 4.340 0.003 0.000 0.230 136 R C 0.834 177.126 176.300 -0.013 0.000 1.111 136 R CA 1.060 57.154 56.100 -0.010 0.000 0.976 136 R CB -0.012 30.281 30.300 -0.012 0.000 0.870 136 R HN 0.111 nan 8.270 nan 0.000 0.445 137 D N -0.179 120.210 120.400 -0.018 0.000 2.137 137 D HA -0.092 4.550 4.640 0.003 0.000 0.202 137 D C 1.937 178.226 176.300 -0.018 0.000 0.970 137 D CA 0.658 54.644 54.000 -0.025 0.000 0.837 137 D CB -0.208 40.570 40.800 -0.036 0.000 0.981 137 D HN 0.193 nan 8.370 nan 0.000 0.475 138 R N 0.606 121.097 120.500 -0.014 0.000 2.091 138 R HA -0.087 4.255 4.340 0.003 0.000 0.238 138 R C 2.381 178.683 176.300 0.002 0.000 1.136 138 R CA 0.938 57.033 56.100 -0.008 0.000 0.959 138 R CB -0.281 30.016 30.300 -0.006 0.000 0.856 138 R HN 0.144 nan 8.270 nan 0.000 0.437 139 I N 0.210 120.782 120.570 0.003 0.000 2.226 139 I HA -0.259 3.913 4.170 0.003 0.000 0.245 139 I C 2.189 178.315 176.117 0.014 0.000 1.100 139 I CA 1.264 62.570 61.300 0.010 0.000 1.374 139 I CB -0.160 37.842 38.000 0.003 0.000 1.057 139 I HN 0.176 nan 8.210 nan 0.000 0.413 140 S N 0.476 116.179 115.700 0.005 0.000 2.382 140 S HA -0.158 4.314 4.470 0.003 0.000 0.228 140 S C 1.995 176.603 174.600 0.013 0.000 1.027 140 S CA 1.386 59.590 58.200 0.006 0.000 0.991 140 S CB -0.216 62.980 63.200 -0.006 0.000 0.823 140 S HN 0.356 nan 8.310 nan 0.000 0.469 141 M N 0.433 120.037 119.600 0.007 0.000 2.175 141 M HA -0.030 4.452 4.480 0.003 0.000 0.264 141 M C 1.864 178.186 176.300 0.037 0.000 1.063 141 M CA 1.372 56.676 55.300 0.005 0.000 1.119 141 M CB -0.528 32.063 32.600 -0.016 0.000 1.377 141 M HN 0.267 nan 8.290 nan 0.000 0.415 142 I N -0.999 119.610 120.570 0.065 0.000 2.233 142 I HA -0.241 3.930 4.170 0.003 0.000 0.243 142 I C 2.725 178.944 176.117 0.170 0.000 1.093 142 I CA 1.050 62.441 61.300 0.152 0.000 1.380 142 I CB -0.450 37.635 38.000 0.141 0.000 1.067 142 I HN 0.265 nan 8.210 nan 0.000 0.413 143 S N 0.573 116.327 115.700 0.090 0.000 2.370 143 S HA -0.279 4.192 4.470 0.003 0.000 0.226 143 S C 2.031 176.682 174.600 0.085 0.000 1.033 143 S CA 2.132 60.373 58.200 0.069 0.000 1.011 143 S CB -0.218 63.004 63.200 0.036 0.000 0.852 143 S HN 0.446 nan 8.310 nan 0.000 0.457 144 E N 0.838 121.081 120.200 0.072 0.000 2.051 144 E HA -0.091 4.261 4.350 0.003 0.000 0.192 144 E C 1.937 178.588 176.600 0.086 0.000 0.991 144 E CA 1.267 57.705 56.400 0.064 0.000 0.799 144 E CB -0.813 28.910 29.700 0.038 0.000 0.748 144 E HN 0.451 nan 8.360 nan 0.000 0.449 145 L N 0.338 121.618 121.223 0.096 0.000 2.046 145 L HA -0.038 4.304 4.340 0.003 0.000 0.208 145 L C 2.235 179.227 176.870 0.203 0.000 1.077 145 L CA 2.258 57.149 54.840 0.085 0.000 0.747 145 L CB -1.109 40.932 42.059 -0.030 0.000 0.896 145 L HN 0.225 nan 8.230 nan 0.000 0.432 146 A N -1.876 121.147 122.820 0.338 0.000 1.877 146 A HA -0.226 4.096 4.320 0.003 0.000 0.216 146 A C 2.532 180.226 177.584 0.183 0.000 1.186 146 A CA 1.974 54.215 52.037 0.339 0.000 0.620 146 A CB -1.161 17.935 19.000 0.161 0.000 0.822 146 A HN 0.491 nan 8.150 nan 0.000 0.443 147 S N -0.603 115.173 115.700 0.127 0.000 2.383 147 S HA -0.000 4.472 4.470 0.003 0.000 0.227 147 S C 2.119 176.785 174.600 0.110 0.000 1.026 147 S CA 1.439 59.698 58.200 0.098 0.000 0.981 147 S CB -0.425 62.820 63.200 0.075 0.000 0.818 147 S HN 0.785 nan 8.310 nan 0.000 0.472 148 A N 0.215 123.101 122.820 0.109 0.000 1.969 148 A HA 0.056 4.378 4.320 0.003 0.000 0.218 148 A C 2.287 179.943 177.584 0.118 0.000 1.169 148 A CA 1.784 53.883 52.037 0.102 0.000 0.635 148 A CB -0.590 18.456 19.000 0.077 0.000 0.810 148 A HN 0.545 nan 8.150 nan 0.000 0.445 149 S N -0.726 115.060 115.700 0.145 0.000 2.470 149 S HA 0.243 4.715 4.470 0.003 0.000 0.222 149 S C 1.365 176.075 174.600 0.183 0.000 1.024 149 S CA 0.278 58.581 58.200 0.171 0.000 0.931 149 S CB -0.050 63.283 63.200 0.222 0.000 0.791 149 S HN 0.727 nan 8.310 nan 0.000 0.513 150 G N 1.232 110.129 108.800 0.161 0.000 2.504 150 G HA2 0.350 4.312 3.960 0.003 0.000 0.257 150 G HA3 0.350 4.312 3.960 0.003 0.000 0.257 150 G C 0.780 175.741 174.900 0.101 0.000 1.451 150 G CA -0.486 44.693 45.100 0.131 0.000 1.059 150 G HN 0.171 nan 8.290 nan 0.000 0.550 151 I N 0.511 121.123 120.570 0.070 0.000 2.454 151 I HA -0.091 4.081 4.170 0.003 0.000 0.254 151 I C 2.745 178.875 176.117 0.021 0.000 1.156 151 I CA 1.608 62.932 61.300 0.040 0.000 1.433 151 I CB -0.199 37.814 38.000 0.021 0.000 1.082 151 I HN 0.355 nan 8.210 nan 0.000 0.432 152 A N -0.801 122.050 122.820 0.051 0.000 2.123 152 A HA 0.396 4.718 4.320 0.003 0.000 0.214 152 A C 1.814 179.508 177.584 0.184 0.000 1.152 152 A CA 1.039 53.117 52.037 0.069 0.000 0.728 152 A CB -0.814 18.237 19.000 0.084 0.000 0.814 152 A HN 0.465 nan 8.150 nan 0.000 0.464 153 G N -1.934 106.968 108.800 0.171 0.000 3.267 153 G HA2 0.308 4.269 3.960 0.003 0.000 0.200 153 G HA3 0.308 4.269 3.960 0.003 0.000 0.200 153 G C 1.142 176.147 174.900 0.175 0.000 1.603 153 G CA 0.364 45.596 45.100 0.219 0.000 0.753 153 G HN 0.116 nan 8.290 nan 0.000 0.755 154 M N -0.035 119.646 119.600 0.135 0.000 2.088 154 M HA -0.189 4.293 4.480 0.003 0.000 0.256 154 M C 2.496 178.849 176.300 0.088 0.000 1.071 154 M CA 2.148 57.511 55.300 0.104 0.000 1.097 154 M CB -0.485 32.162 32.600 0.079 0.000 1.315 154 M HN 0.380 nan 8.290 nan 0.000 0.406 155 C N 0.106 119.464 119.300 0.097 0.000 2.435 155 C HA -0.043 4.419 4.460 0.003 0.000 0.279 155 C C 2.727 177.749 174.990 0.053 0.000 1.321 155 C CA 0.958 60.028 59.018 0.086 0.000 1.752 155 C CB -1.897 25.909 27.740 0.110 0.000 1.959 155 C HN 0.835 nan 8.230 nan 0.000 0.500 156 G N 0.140 108.962 108.800 0.038 0.000 2.448 156 G HA2 0.096 4.058 3.960 0.003 0.000 0.218 156 G HA3 0.096 4.058 3.960 0.003 0.000 0.218 156 G C 1.731 176.614 174.900 -0.028 0.000 1.135 156 G CA 1.061 46.148 45.100 -0.022 0.000 0.784 156 G HN 0.564 nan 8.290 nan 0.000 0.543 157 G N 0.113 108.938 108.800 0.042 0.000 2.396 157 G HA2 -0.123 3.839 3.960 0.003 0.000 0.214 157 G HA3 -0.123 3.839 3.960 0.003 0.000 0.214 157 G C 1.723 176.641 174.900 0.030 0.000 1.166 157 G CA 1.128 46.269 45.100 0.068 0.000 0.793 157 G HN 0.469 nan 8.290 nan 0.000 0.533 158 Q N 0.891 120.712 119.800 0.035 0.000 2.124 158 Q HA 0.104 4.446 4.340 0.003 0.000 0.202 158 Q C 2.553 178.560 176.000 0.012 0.000 0.977 158 Q CA 1.911 57.728 55.803 0.024 0.000 0.850 158 Q CB -0.514 28.242 28.738 0.031 0.000 0.901 158 Q HN 0.362 nan 8.270 nan 0.000 0.429 159 A N 0.144 122.969 122.820 0.008 0.000 1.855 159 A HA -0.109 4.212 4.320 0.003 0.000 0.215 159 A C 2.113 179.689 177.584 -0.014 0.000 1.191 159 A CA 1.371 53.406 52.037 -0.002 0.000 0.613 159 A CB -0.874 18.123 19.000 -0.005 0.000 0.829 159 A HN 0.445 nan 8.150 nan 0.000 0.442 160 L N -0.418 120.790 121.223 -0.025 0.000 2.043 160 L HA -0.246 4.096 4.340 0.003 0.000 0.212 160 L C 2.405 179.257 176.870 -0.031 0.000 1.075 160 L CA 1.749 56.569 54.840 -0.032 0.000 0.752 160 L CB -0.597 41.439 42.059 -0.039 0.000 0.891 160 L HN 0.393 nan 8.230 nan 0.000 0.432 161 D N 0.055 120.437 120.400 -0.031 0.000 2.117 161 D HA -0.140 4.502 4.640 0.003 0.000 0.198 161 D C 2.314 178.602 176.300 -0.020 0.000 0.982 161 D CA 1.184 55.162 54.000 -0.037 0.000 0.828 161 D CB 0.052 40.833 40.800 -0.032 0.000 0.967 161 D HN 0.205 nan 8.370 nan 0.000 0.464 162 L N 0.075 121.292 121.223 -0.011 0.000 2.027 162 L HA -0.121 4.221 4.340 0.003 0.000 0.206 162 L C 2.096 178.961 176.870 -0.007 0.000 1.074 162 L CA 1.207 56.043 54.840 -0.006 0.000 0.745 162 L CB -0.494 41.564 42.059 -0.002 0.000 0.898 162 L HN -0.014 nan 8.230 nan 0.000 0.433 163 D N 0.218 120.612 120.400 -0.010 0.000 2.389 163 D HA -0.145 4.497 4.640 0.003 0.000 0.221 163 D C 1.458 177.752 176.300 -0.010 0.000 0.974 163 D CA 0.906 54.900 54.000 -0.010 0.000 0.923 163 D CB 0.239 41.032 40.800 -0.013 0.000 0.892 163 D HN 0.282 nan 8.370 nan 0.000 0.518 164 A N -0.130 122.683 122.820 -0.011 0.000 2.465 164 A HA 0.111 4.433 4.320 0.003 0.000 0.255 164 A C 0.316 177.901 177.584 0.001 0.000 1.274 164 A CA -0.319 51.713 52.037 -0.008 0.000 0.920 164 A CB 0.055 19.043 19.000 -0.020 0.000 1.033 164 A HN -0.013 nan 8.150 nan 0.000 0.516 165 E N 0.796 120.998 120.200 0.002 0.000 2.905 165 E HA 0.069 4.421 4.350 0.003 0.000 0.240 165 E C 1.048 177.661 176.600 0.021 0.000 0.990 165 E CA 1.091 57.496 56.400 0.009 0.000 0.954 165 E CB -0.264 29.439 29.700 0.005 0.000 0.908 165 E HN 0.773 nan 8.360 nan 0.000 0.532 166 G N 4.171 112.994 108.800 0.039 0.000 2.371 166 G HA2 -0.344 3.618 3.960 0.003 0.000 0.299 166 G HA3 -0.344 3.618 3.960 0.003 0.000 0.299 166 G C 0.633 175.582 174.900 0.082 0.000 1.014 166 G CA 0.741 45.886 45.100 0.074 0.000 1.097 166 G HN 0.536 nan 8.290 nan 0.000 0.512 167 K N -0.727 119.729 120.400 0.093 0.000 2.374 167 K HA 0.166 4.488 4.320 0.003 0.000 0.202 167 K C 0.795 177.485 176.600 0.150 0.000 1.040 167 K CA -0.384 55.946 56.287 0.072 0.000 1.085 167 K CB 0.530 33.048 32.500 0.030 0.000 0.873 167 K HN 0.485 nan 8.250 nan 0.000 0.539 168 H N -0.133 118.922 119.070 -0.025 0.000 2.592 168 H HA -0.127 4.431 4.556 0.003 0.000 0.323 168 H C -0.102 175.206 175.328 -0.033 0.000 1.117 168 H CA 0.215 56.246 56.048 -0.028 0.000 1.120 168 H CB -2.124 27.626 29.762 -0.020 0.000 1.561 168 H HN 0.100 nan 8.280 nan 0.000 0.409 169 V N -0.660 119.275 119.914 0.034 0.000 2.872 169 V HA 0.373 4.495 4.120 0.003 0.000 0.307 169 V C -1.443 174.639 176.094 -0.021 0.000 1.072 169 V CA -1.379 60.921 62.300 -0.001 0.000 1.148 169 V CB 1.008 32.814 31.823 -0.028 0.000 0.954 169 V HN 0.220 nan 8.190 nan 0.000 0.490 170 P HA 0.171 nan 4.420 nan 0.000 0.275 170 P C 0.758 178.038 177.300 -0.033 0.000 1.266 170 P CA -0.591 62.500 63.100 -0.015 0.000 0.793 170 P CB 0.767 32.469 31.700 0.002 0.000 1.074 171 L N 1.328 122.536 121.223 -0.025 0.000 2.013 171 L HA -0.226 4.116 4.340 0.003 0.000 0.212 171 L C 1.880 178.760 176.870 0.018 0.000 1.073 171 L CA 2.471 57.301 54.840 -0.017 0.000 0.753 171 L CB -1.458 40.618 42.059 0.028 0.000 0.890 171 L HN 0.448 nan 8.230 nan 0.000 0.432 172 D N -0.653 119.763 120.400 0.027 0.000 2.144 172 D HA -0.188 4.453 4.640 0.003 0.000 0.199 172 D C 1.922 178.243 176.300 0.034 0.000 0.984 172 D CA 1.426 55.451 54.000 0.041 0.000 0.834 172 D CB -0.596 40.225 40.800 0.036 0.000 0.955 172 D HN 0.424 nan 8.370 nan 0.000 0.465 173 A N 0.460 123.286 122.820 0.010 0.000 1.930 173 A HA -0.026 4.296 4.320 0.003 0.000 0.217 173 A C 2.253 179.821 177.584 -0.027 0.000 1.175 173 A CA 1.257 53.293 52.037 -0.002 0.000 0.627 173 A CB -0.784 18.209 19.000 -0.013 0.000 0.815 173 A HN 0.274 nan 8.150 nan 0.000 0.443 174 L N 0.292 121.480 121.223 -0.058 0.000 2.017 174 L HA -0.140 4.202 4.340 0.003 0.000 0.208 174 L C 2.158 179.016 176.870 -0.019 0.000 1.073 174 L CA 2.404 57.169 54.840 -0.126 0.000 0.745 174 L CB -0.731 41.193 42.059 -0.225 0.000 0.894 174 L HN 0.525 nan 8.230 nan 0.000 0.432 175 E N -0.859 119.407 120.200 0.110 0.000 2.110 175 E HA -0.260 4.092 4.350 0.003 0.000 0.193 175 E C 2.295 178.984 176.600 0.149 0.000 0.988 175 E CA 1.077 57.613 56.400 0.228 0.000 0.804 175 E CB -0.189 29.637 29.700 0.210 0.000 0.745 175 E HN 0.426 nan 8.360 nan 0.000 0.458 176 R N 0.917 121.478 120.500 0.101 0.000 2.075 176 R HA -0.119 4.223 4.340 0.003 0.000 0.232 176 R C 2.277 178.679 176.300 0.171 0.000 1.126 176 R CA 1.012 57.199 56.100 0.145 0.000 0.963 176 R CB -0.152 30.229 30.300 0.135 0.000 0.858 176 R HN 0.132 nan 8.270 nan 0.000 0.435 177 I N 0.199 120.787 120.570 0.031 0.000 2.127 177 I HA -0.345 3.827 4.170 0.003 0.000 0.241 177 I C 2.213 178.317 176.117 -0.021 0.000 1.075 177 I CA 1.389 62.659 61.300 -0.050 0.000 1.334 177 I CB -0.471 37.395 38.000 -0.223 0.000 1.040 177 I HN 0.335 nan 8.210 nan 0.000 0.405 178 H N 0.156 119.293 119.070 0.112 0.000 2.357 178 H HA -0.124 4.434 4.556 0.003 0.000 0.301 178 H C 2.283 177.653 175.328 0.069 0.000 1.082 178 H CA 1.319 57.431 56.048 0.107 0.000 1.342 178 H CB -0.405 29.447 29.762 0.150 0.000 1.389 178 H HN 0.295 nan 8.280 nan 0.000 0.511 179 R N 0.256 120.842 120.500 0.144 0.000 2.103 179 R HA -0.160 4.181 4.340 0.003 0.000 0.242 179 R C 1.978 178.202 176.300 -0.126 0.000 1.142 179 R CA 1.556 57.638 56.100 -0.031 0.000 0.960 179 R CB -0.036 30.185 30.300 -0.132 0.000 0.858 179 R HN 0.437 nan 8.270 nan 0.000 0.439 180 H N -0.590 118.524 119.070 0.073 0.000 2.370 180 H HA -0.006 4.552 4.556 0.003 0.000 0.304 180 H C 1.898 177.262 175.328 0.061 0.000 1.055 180 H CA 1.150 57.233 56.048 0.058 0.000 1.373 180 H CB -0.052 29.734 29.762 0.041 0.000 1.423 180 H HN 0.192 nan 8.280 nan 0.000 0.533 181 K N 0.758 121.268 120.400 0.183 0.000 2.026 181 K HA -0.125 4.197 4.320 0.003 0.000 0.208 181 K C 1.865 178.532 176.600 0.112 0.000 1.048 181 K CA 2.240 58.603 56.287 0.127 0.000 0.929 181 K CB 0.209 32.772 32.500 0.104 0.000 0.713 181 K HN 0.391 nan 8.250 nan 0.000 0.439 182 T N -4.660 109.970 114.554 0.126 0.000 2.987 182 T HA 0.180 4.531 4.350 0.003 0.000 0.248 182 T C 1.964 176.703 174.700 0.066 0.000 0.997 182 T CA 0.259 62.411 62.100 0.087 0.000 1.013 182 T CB 0.088 69.007 68.868 0.084 0.000 1.077 182 T HN 0.208 nan 8.240 nan 0.000 0.483 183 G N 1.846 110.691 108.800 0.074 0.000 2.446 183 G HA2 -0.003 3.959 3.960 0.003 0.000 0.217 183 G HA3 -0.003 3.959 3.960 0.003 0.000 0.217 183 G C 1.848 176.765 174.900 0.028 0.000 1.168 183 G CA 1.059 46.185 45.100 0.044 0.000 0.771 183 G HN 0.718 nan 8.290 nan 0.000 0.551 184 A N 0.341 123.175 122.820 0.023 0.000 1.883 184 A HA -0.016 4.306 4.320 0.003 0.000 0.217 184 A C 2.373 179.983 177.584 0.044 0.000 1.186 184 A CA 1.834 53.890 52.037 0.032 0.000 0.624 184 A CB -0.483 18.554 19.000 0.061 0.000 0.822 184 A HN 0.454 nan 8.150 nan 0.000 0.444 185 L N -0.477 120.772 121.223 0.043 0.000 2.156 185 L HA 0.038 4.380 4.340 0.003 0.000 0.208 185 L C 2.151 179.033 176.870 0.019 0.000 1.095 185 L CA 1.343 56.201 54.840 0.030 0.000 0.770 185 L CB -0.351 41.722 42.059 0.024 0.000 0.914 185 L HN 0.426 nan 8.230 nan 0.000 0.439 186 I N -0.874 119.711 120.570 0.025 0.000 2.252 186 I HA -0.260 3.912 4.170 0.003 0.000 0.245 186 I C 2.667 178.829 176.117 0.075 0.000 1.102 186 I CA 1.108 62.437 61.300 0.049 0.000 1.385 186 I CB -0.264 37.783 38.000 0.078 0.000 1.064 186 I HN 0.258 nan 8.210 nan 0.000 0.414 187 R N 1.136 121.673 120.500 0.063 0.000 2.092 187 R HA -0.137 4.205 4.340 0.003 0.000 0.231 187 R C 2.338 178.676 176.300 0.062 0.000 1.119 187 R CA 1.357 57.498 56.100 0.069 0.000 0.970 187 R CB -0.175 30.155 30.300 0.050 0.000 0.864 187 R HN 0.335 nan 8.270 nan 0.000 0.440 188 A N 0.808 123.655 122.820 0.046 0.000 1.933 188 A HA -0.116 4.206 4.320 0.003 0.000 0.218 188 A C 2.328 179.927 177.584 0.024 0.000 1.175 188 A CA 1.631 53.688 52.037 0.033 0.000 0.628 188 A CB -0.701 18.315 19.000 0.027 0.000 0.814 188 A HN 0.529 nan 8.150 nan 0.000 0.444 189 A N -0.475 122.363 122.820 0.029 0.000 1.865 189 A HA -0.042 4.280 4.320 0.003 0.000 0.217 189 A C 2.252 179.863 177.584 0.045 0.000 1.191 189 A CA 1.940 53.990 52.037 0.022 0.000 0.623 189 A CB -1.074 17.949 19.000 0.038 0.000 0.826 189 A HN 0.413 nan 8.150 nan 0.000 0.444 190 V N 0.055 120.025 119.914 0.093 0.000 2.295 190 V HA -0.286 3.836 4.120 0.003 0.000 0.246 190 V C 2.637 178.779 176.094 0.081 0.000 1.049 190 V CA 2.310 64.681 62.300 0.119 0.000 1.024 190 V CB -0.881 31.053 31.823 0.184 0.000 0.648 190 V HN 0.524 nan 8.190 nan 0.000 0.447 191 R N -0.669 119.868 120.500 0.062 0.000 2.105 191 R HA -0.162 4.180 4.340 0.003 0.000 0.239 191 R C 2.145 178.449 176.300 0.007 0.000 1.135 191 R CA 1.262 57.382 56.100 0.034 0.000 0.967 191 R CB -0.427 29.891 30.300 0.030 0.000 0.861 191 R HN 0.322 nan 8.270 nan 0.000 0.442 192 L N -0.511 120.713 121.223 0.000 0.000 2.109 192 L HA 0.001 4.343 4.340 0.003 0.000 0.207 192 L C 2.410 179.262 176.870 -0.030 0.000 1.086 192 L CA 1.776 56.601 54.840 -0.025 0.000 0.760 192 L CB -1.018 41.016 42.059 -0.042 0.000 0.910 192 L HN 0.236 nan 8.230 nan 0.000 0.437 193 G N -1.158 107.637 108.800 -0.010 0.000 2.422 193 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 193 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 193 G C 1.672 176.593 174.900 0.034 0.000 1.146 193 G CA 0.823 45.928 45.100 0.009 0.000 0.769 193 G HN 0.483 nan 8.290 nan 0.000 0.547 194 A N 0.421 123.255 122.820 0.022 0.000 1.897 194 A HA 0.217 4.539 4.320 0.003 0.000 0.215 194 A C 2.398 179.853 177.584 -0.215 0.000 1.181 194 A CA 0.943 52.916 52.037 -0.108 0.000 0.620 194 A CB -0.340 18.627 19.000 -0.055 0.000 0.821 194 A HN 0.329 nan 8.150 nan 0.000 0.443 195 L N 0.722 121.875 121.223 -0.116 0.000 2.131 195 L HA -0.191 4.151 4.340 0.003 0.000 0.210 195 L C 2.963 179.771 176.870 -0.103 0.000 1.092 195 L CA 1.503 56.280 54.840 -0.106 0.000 0.759 195 L CB -0.466 41.557 42.059 -0.060 0.000 0.903 195 L HN 0.610 nan 8.230 nan 0.000 0.435 196 S N -0.045 115.604 115.700 -0.084 0.000 2.419 196 S HA -0.163 4.309 4.470 0.003 0.000 0.233 196 S C 2.065 176.619 174.600 -0.075 0.000 1.016 196 S CA 0.874 59.035 58.200 -0.064 0.000 0.974 196 S CB -0.378 62.794 63.200 -0.046 0.000 0.786 196 S HN 0.368 nan 8.310 nan 0.000 0.492 197 A N 1.383 124.126 122.820 -0.128 0.000 2.016 197 A HA 0.511 4.833 4.320 0.003 0.000 0.217 197 A C 1.731 179.219 177.584 -0.161 0.000 1.162 197 A CA 1.112 53.059 52.037 -0.150 0.000 0.662 197 A CB -1.215 17.606 19.000 -0.299 0.000 0.812 197 A HN 1.516 nan 8.150 nan 0.000 0.450 198 G N -0.418 108.277 108.800 -0.175 0.000 2.603 198 G HA2 -0.304 3.657 3.960 0.003 0.000 0.245 198 G HA3 -0.304 3.657 3.960 0.003 0.000 0.245 198 G C 0.412 175.220 174.900 -0.154 0.000 1.195 198 G CA 0.420 45.441 45.100 -0.132 0.000 0.953 198 G HN 0.223 nan 8.290 nan 0.000 0.566 199 D N 0.987 121.322 120.400 -0.109 0.000 2.106 199 D HA -0.075 4.567 4.640 0.003 0.000 0.191 199 D C 2.443 178.671 176.300 -0.120 0.000 0.997 199 D CA 1.778 55.724 54.000 -0.090 0.000 0.834 199 D CB -0.138 40.630 40.800 -0.053 0.000 0.956 199 D HN 0.372 nan 8.370 nan 0.000 0.448 200 K N 0.346 120.661 120.400 -0.141 0.000 2.057 200 K HA -0.039 4.283 4.320 0.003 0.000 0.207 200 K C 2.213 178.592 176.600 -0.369 0.000 1.049 200 K CA 1.259 57.460 56.287 -0.143 0.000 0.931 200 K CB -0.889 31.588 32.500 -0.039 0.000 0.714 200 K HN 0.279 nan 8.250 nan 0.000 0.440 201 G N 1.041 109.433 108.800 -0.681 0.000 2.394 201 G HA2 -0.247 3.715 3.960 0.003 0.000 0.215 201 G HA3 -0.247 3.715 3.960 0.003 0.000 0.215 201 G C 1.715 176.388 174.900 -0.378 0.000 1.165 201 G CA 0.455 44.992 45.100 -0.939 0.000 0.784 201 G HN 0.279 nan 8.290 nan 0.000 0.535 202 R N 0.248 120.607 120.500 -0.235 0.000 2.120 202 R HA 0.037 4.379 4.340 0.003 0.000 0.234 202 R C 2.597 178.855 176.300 -0.071 0.000 1.123 202 R CA 0.837 56.865 56.100 -0.120 0.000 0.975 202 R CB -0.164 30.083 30.300 -0.089 0.000 0.866 202 R HN 0.236 nan 8.270 nan 0.000 0.446 203 R N -0.672 119.787 120.500 -0.067 0.000 2.189 203 R HA 0.016 4.358 4.340 0.003 0.000 0.218 203 R C 1.896 178.203 176.300 0.012 0.000 1.074 203 R CA 0.918 57.007 56.100 -0.019 0.000 0.991 203 R CB 0.081 30.376 30.300 -0.009 0.000 0.883 203 R HN 0.192 nan 8.270 nan 0.000 0.457 204 A N 0.759 123.590 122.820 0.019 0.000 2.123 204 A HA 0.039 4.361 4.320 0.003 0.000 0.214 204 A C 1.977 179.605 177.584 0.074 0.000 1.152 204 A CA 0.266 52.358 52.037 0.092 0.000 0.728 204 A CB -0.173 18.975 19.000 0.246 0.000 0.814 204 A HN 0.138 nan 8.150 nan 0.000 0.464 205 L N -0.211 121.032 121.223 0.034 0.000 2.021 205 L HA -0.193 4.149 4.340 0.003 0.000 0.215 205 L C -0.394 176.506 176.870 0.049 0.000 1.074 205 L CA 1.892 56.755 54.840 0.039 0.000 0.760 205 L CB -1.817 40.251 42.059 0.013 0.000 0.889 205 L HN 0.226 nan 8.230 nan 0.000 0.433 206 P HA -0.174 nan 4.420 nan 0.000 0.215 206 P C 1.954 179.286 177.300 0.053 0.000 1.163 206 P CA 1.425 64.549 63.100 0.040 0.000 0.894 206 P CB 0.022 31.742 31.700 0.032 0.000 0.791 207 V N -0.987 118.962 119.914 0.059 0.000 2.379 207 V HA -0.177 3.945 4.120 0.003 0.000 0.245 207 V C 2.485 178.639 176.094 0.100 0.000 1.044 207 V CA 1.431 63.773 62.300 0.070 0.000 1.036 207 V CB -1.238 30.620 31.823 0.059 0.000 0.664 207 V HN 0.048 nan 8.190 nan 0.000 0.453 208 L N -0.033 121.254 121.223 0.106 0.000 2.079 208 L HA -0.213 4.129 4.340 0.003 0.000 0.210 208 L C 2.369 179.344 176.870 0.175 0.000 1.081 208 L CA 1.539 56.464 54.840 0.141 0.000 0.752 208 L CB -0.739 41.398 42.059 0.130 0.000 0.896 208 L HN 0.357 nan 8.230 nan 0.000 0.433 209 D N -0.151 120.319 120.400 0.117 0.000 2.117 209 D HA -0.154 4.488 4.640 0.003 0.000 0.197 209 D C 2.211 178.564 176.300 0.089 0.000 0.987 209 D CA 0.933 54.989 54.000 0.093 0.000 0.829 209 D CB -0.094 40.742 40.800 0.060 0.000 0.961 209 D HN 0.130 nan 8.370 nan 0.000 0.460 210 K N 0.474 120.928 120.400 0.089 0.000 2.009 210 K HA -0.184 4.138 4.320 0.003 0.000 0.210 210 K C 2.229 178.879 176.600 0.083 0.000 1.049 210 K CA 0.830 57.159 56.287 0.070 0.000 0.929 210 K CB -1.145 31.395 32.500 0.067 0.000 0.714 210 K HN 0.344 nan 8.250 nan 0.000 0.440 211 Y N 1.437 121.748 120.300 0.017 0.000 2.128 211 Y HA -0.268 4.284 4.550 0.003 0.000 0.284 211 Y C 2.199 178.112 175.900 0.022 0.000 1.154 211 Y CA 2.016 60.125 58.100 0.015 0.000 1.149 211 Y CB -0.408 38.068 38.460 0.027 0.000 0.976 211 Y HN 0.092 nan 8.280 nan 0.000 0.505 212 A N 0.409 123.283 122.820 0.090 0.000 1.877 212 A HA -0.227 4.095 4.320 0.003 0.000 0.216 212 A C 2.051 179.600 177.584 -0.058 0.000 1.186 212 A CA 2.037 54.088 52.037 0.023 0.000 0.620 212 A CB -0.820 18.261 19.000 0.136 0.000 0.822 212 A HN 0.663 nan 8.150 nan 0.000 0.443 213 E N -0.183 119.999 120.200 -0.030 0.000 2.077 213 E HA -0.111 4.241 4.350 0.003 0.000 0.193 213 E C 2.341 178.892 176.600 -0.082 0.000 0.989 213 E CA 1.314 57.692 56.400 -0.036 0.000 0.800 213 E CB -0.163 29.527 29.700 -0.016 0.000 0.746 213 E HN 0.568 nan 8.360 nan 0.000 0.452 214 S N 1.162 116.785 115.700 -0.128 0.000 2.348 214 S HA -0.148 4.323 4.470 0.003 0.000 0.221 214 S C 2.250 176.703 174.600 -0.246 0.000 1.033 214 S CA 1.364 59.463 58.200 -0.168 0.000 1.010 214 S CB -0.354 62.749 63.200 -0.160 0.000 0.891 214 S HN 0.408 nan 8.310 nan 0.000 0.442 215 I N 0.239 120.584 120.570 -0.374 0.000 2.394 215 I HA 0.047 4.219 4.170 0.003 0.000 0.251 215 I C 2.249 178.209 176.117 -0.262 0.000 1.136 215 I CA 1.403 62.433 61.300 -0.450 0.000 1.425 215 I CB -1.022 36.601 38.000 -0.628 0.000 1.079 215 I HN 0.255 nan 8.210 nan 0.000 0.425 216 G N 1.964 110.729 108.800 -0.060 0.000 2.433 216 G HA2 -0.259 3.702 3.960 0.003 0.000 0.216 216 G HA3 -0.259 3.702 3.960 0.003 0.000 0.216 216 G C 1.571 176.518 174.900 0.078 0.000 1.186 216 G CA 1.118 46.296 45.100 0.129 0.000 0.779 216 G HN 0.397 nan 8.290 nan 0.000 0.543 217 L N 1.423 122.625 121.223 -0.035 0.000 2.056 217 L HA 0.230 4.571 4.340 0.003 0.000 0.207 217 L C 3.066 179.828 176.870 -0.181 0.000 1.078 217 L CA 1.957 56.742 54.840 -0.091 0.000 0.749 217 L CB -0.858 41.145 42.059 -0.093 0.000 0.901 217 L HN 0.248 nan 8.230 nan 0.000 0.433 218 A N -0.962 121.729 122.820 -0.214 0.000 1.940 218 A HA -0.247 4.075 4.320 0.003 0.000 0.219 218 A C 2.221 179.668 177.584 -0.228 0.000 1.176 218 A CA 1.958 53.831 52.037 -0.274 0.000 0.631 218 A CB -1.147 17.654 19.000 -0.333 0.000 0.814 218 A HN 0.488 nan 8.150 nan 0.000 0.446 219 F N -0.135 119.721 119.950 -0.157 0.000 2.095 219 F HA -0.252 4.277 4.527 0.003 0.000 0.298 219 F C 2.911 178.624 175.800 -0.145 0.000 1.104 219 F CA 1.543 59.469 58.000 -0.124 0.000 1.232 219 F CB -0.044 38.907 39.000 -0.083 0.000 0.987 219 F HN 0.212 nan 8.300 nan 0.000 0.475 220 Q N 0.013 119.822 119.800 0.014 0.000 2.079 220 Q HA -0.115 4.226 4.340 0.003 0.000 0.200 220 Q C 2.573 178.488 176.000 -0.142 0.000 0.974 220 Q CA 1.288 57.008 55.803 -0.137 0.000 0.840 220 Q CB -0.958 27.519 28.738 -0.435 0.000 0.898 220 Q HN 0.315 nan 8.270 nan 0.000 0.430 221 V N 1.175 120.917 119.914 -0.288 0.000 2.295 221 V HA -0.271 3.851 4.120 0.003 0.000 0.246 221 V C 2.424 178.439 176.094 -0.131 0.000 1.049 221 V CA 2.036 64.130 62.300 -0.343 0.000 1.024 221 V CB -0.643 30.859 31.823 -0.535 0.000 0.648 221 V HN 0.283 nan 8.190 nan 0.000 0.447 222 Q N 0.216 119.942 119.800 -0.123 0.000 2.124 222 Q HA -0.211 4.131 4.340 0.003 0.000 0.202 222 Q C 1.847 177.830 176.000 -0.028 0.000 0.977 222 Q CA 1.913 57.668 55.803 -0.081 0.000 0.850 222 Q CB -0.476 28.200 28.738 -0.105 0.000 0.901 222 Q HN 0.641 nan 8.270 nan 0.000 0.429 223 D N 0.073 120.473 120.400 0.001 0.000 2.104 223 D HA -0.149 4.493 4.640 0.003 0.000 0.194 223 D C 1.289 177.607 176.300 0.029 0.000 0.994 223 D CA 1.437 55.451 54.000 0.023 0.000 0.830 223 D CB -0.251 40.570 40.800 0.036 0.000 0.959 223 D HN 0.322 nan 8.370 nan 0.000 0.452 224 D N 0.121 120.549 120.400 0.047 0.000 2.117 224 D HA -0.089 4.553 4.640 0.003 0.000 0.197 224 D C 2.281 178.608 176.300 0.045 0.000 0.987 224 D CA 0.412 54.456 54.000 0.073 0.000 0.829 224 D CB -0.299 40.597 40.800 0.159 0.000 0.961 224 D HN 0.266 nan 8.370 nan 0.000 0.460 225 I N 0.395 120.980 120.570 0.024 0.000 2.142 225 I HA -0.241 3.931 4.170 0.003 0.000 0.240 225 I C 2.325 178.442 176.117 0.001 0.000 1.078 225 I CA 0.823 62.126 61.300 0.006 0.000 1.343 225 I CB -0.202 37.786 38.000 -0.019 0.000 1.046 225 I HN -0.018 nan 8.210 nan 0.000 0.405 226 L N 0.155 121.375 121.223 -0.005 0.000 2.191 226 L HA -0.215 4.127 4.340 0.003 0.000 0.212 226 L C 1.871 178.745 176.870 0.006 0.000 1.103 226 L CA 0.922 55.759 54.840 -0.005 0.000 0.769 226 L CB -0.680 41.373 42.059 -0.010 0.000 0.908 226 L HN 0.284 nan 8.230 nan 0.000 0.438 227 D N -0.510 119.899 120.400 0.015 0.000 2.219 227 D HA -0.106 4.536 4.640 0.003 0.000 0.205 227 D C 2.237 178.546 176.300 0.015 0.000 0.970 227 D CA 0.903 54.914 54.000 0.018 0.000 0.851 227 D CB 0.212 41.028 40.800 0.027 0.000 0.943 227 D HN 0.133 nan 8.370 nan 0.000 0.488 228 V N 0.285 120.207 119.914 0.013 0.000 2.446 228 V HA -0.097 4.025 4.120 0.003 0.000 0.244 228 V C 2.255 178.353 176.094 0.006 0.000 1.039 228 V CA 1.374 63.680 62.300 0.010 0.000 1.045 228 V CB 0.195 32.025 31.823 0.011 0.000 0.681 228 V HN 0.171 nan 8.190 nan 0.000 0.459 229 V N -2.618 117.298 119.914 0.003 0.000 3.604 229 V HA 0.572 4.694 4.120 0.003 0.000 0.277 229 V C 1.119 177.212 176.094 -0.002 0.000 1.399 229 V CA 0.443 62.742 62.300 -0.001 0.000 1.034 229 V CB -0.368 31.453 31.823 -0.004 0.000 0.824 229 V HN 0.305 nan 8.190 nan 0.000 0.439 247 K N 0.545 120.929 120.400 -0.027 0.000 2.371 247 K HA 0.669 4.991 4.320 0.003 0.000 0.251 247 K C -0.030 176.467 176.600 -0.171 0.000 0.934 247 K CA -0.604 55.645 56.287 -0.062 0.000 0.798 247 K CB 1.754 34.243 32.500 -0.019 0.000 1.204 247 K HN 0.474 nan 8.250 nan 0.000 0.427 248 S N 1.575 117.165 115.700 -0.184 0.000 2.562 248 S HA 0.199 4.671 4.470 0.003 0.000 0.281 248 S C -0.116 174.388 174.600 -0.160 0.000 1.333 248 S CA -0.267 57.807 58.200 -0.209 0.000 1.052 248 S CB 0.852 63.941 63.200 -0.185 0.000 0.884 248 S HN 0.735 nan 8.310 nan 0.000 0.506 249 T N -0.239 114.214 114.554 -0.167 0.000 2.812 249 T HA 0.499 4.851 4.350 0.003 0.000 0.294 249 T C 0.231 174.816 174.700 -0.191 0.000 1.159 249 T CA -0.751 61.272 62.100 -0.127 0.000 1.008 249 T CB 0.292 69.150 68.868 -0.016 0.000 1.289 249 T HN 0.352 nan 8.240 nan 0.000 0.514 250 Y N 0.591 120.902 120.300 0.020 0.000 2.163 250 Y HA 0.123 4.675 4.550 0.003 0.000 0.288 250 Y C -0.737 175.158 175.900 -0.007 0.000 1.136 250 Y CA 1.397 59.501 58.100 0.006 0.000 1.147 250 Y CB -1.833 36.625 38.460 -0.004 0.000 0.987 250 Y HN 0.497 nan 8.280 nan 0.000 0.509 251 P HA -0.130 nan 4.420 nan 0.000 0.218 251 P C 1.257 178.569 177.300 0.020 0.000 1.149 251 P CA 2.055 65.192 63.100 0.061 0.000 0.817 251 P CB -0.085 31.642 31.700 0.044 0.000 0.785 252 A N -0.974 121.840 122.820 -0.010 0.000 1.969 252 A HA -0.082 4.240 4.320 0.003 0.000 0.218 252 A C 2.113 179.668 177.584 -0.049 0.000 1.169 252 A CA 1.224 53.234 52.037 -0.045 0.000 0.635 252 A CB -1.376 17.568 19.000 -0.094 0.000 0.810 252 A HN 0.136 nan 8.150 nan 0.000 0.445 253 L N -1.418 119.777 121.223 -0.048 0.000 2.253 253 L HA 0.106 4.448 4.340 0.003 0.000 0.205 253 L C 2.159 179.031 176.870 0.004 0.000 1.078 253 L CA 0.551 55.369 54.840 -0.037 0.000 0.805 253 L CB -0.161 41.858 42.059 -0.067 0.000 0.963 253 L HN 0.309 nan 8.230 nan 0.000 0.459 254 L N -1.083 120.159 121.223 0.031 0.000 2.470 254 L HA 0.371 4.713 4.340 0.003 0.000 0.219 254 L C 0.706 177.595 176.870 0.032 0.000 1.071 254 L CA 0.309 55.176 54.840 0.044 0.000 0.850 254 L CB 0.031 42.139 42.059 0.081 0.000 1.040 254 L HN 0.316 nan 8.230 nan 0.000 0.475 255 G N 0.029 108.847 108.800 0.029 0.000 2.674 255 G HA2 -0.166 3.796 3.960 0.003 0.000 0.686 255 G HA3 -0.166 3.796 3.960 0.003 0.000 0.686 255 G C -0.237 174.678 174.900 0.025 0.000 1.195 255 G CA -0.310 44.802 45.100 0.020 0.000 0.776 255 G HN -0.079 nan 8.290 nan 0.000 0.654 256 L N 0.684 121.918 121.223 0.017 0.000 2.012 256 L HA 0.028 4.370 4.340 0.003 0.000 0.210 256 L C 2.640 179.514 176.870 0.008 0.000 1.073 256 L CA 3.077 57.926 54.840 0.015 0.000 0.748 256 L CB -0.376 41.687 42.059 0.008 0.000 0.891 256 L HN 0.713 nan 8.230 nan 0.000 0.431 257 E N -0.605 119.597 120.200 0.003 0.000 2.204 257 E HA -0.167 4.185 4.350 0.003 0.000 0.194 257 E C 2.125 178.723 176.600 -0.004 0.000 0.989 257 E CA 0.710 57.107 56.400 -0.004 0.000 0.824 257 E CB -0.297 29.400 29.700 -0.004 0.000 0.756 257 E HN 0.619 nan 8.360 nan 0.000 0.477 258 Q N 0.037 119.840 119.800 0.006 0.000 2.245 258 Q HA 0.099 4.441 4.340 0.003 0.000 0.201 258 Q C 2.000 178.006 176.000 0.010 0.000 0.955 258 Q CA 1.025 56.834 55.803 0.009 0.000 0.870 258 Q CB -0.266 28.483 28.738 0.019 0.000 0.945 258 Q HN 0.248 nan 8.270 nan 0.000 0.461 259 A N 1.306 124.137 122.820 0.018 0.000 1.897 259 A HA -0.119 4.203 4.320 0.003 0.000 0.215 259 A C 2.184 179.744 177.584 -0.041 0.000 1.181 259 A CA 0.833 52.879 52.037 0.014 0.000 0.620 259 A CB -0.289 18.744 19.000 0.056 0.000 0.821 259 A HN 0.193 nan 8.150 nan 0.000 0.443 260 R N -0.448 120.032 120.500 -0.034 0.000 2.081 260 R HA -0.163 4.179 4.340 0.003 0.000 0.235 260 R C 2.285 178.549 176.300 -0.061 0.000 1.131 260 R CA 1.680 57.748 56.100 -0.053 0.000 0.960 260 R CB -0.258 30.018 30.300 -0.040 0.000 0.856 260 R HN 0.457 nan 8.270 nan 0.000 0.436 261 K N 1.668 122.041 120.400 -0.045 0.000 2.032 261 K HA -0.186 4.136 4.320 0.003 0.000 0.209 261 K C 1.913 178.477 176.600 -0.060 0.000 1.048 261 K CA 1.739 58.000 56.287 -0.044 0.000 0.927 261 K CB -0.185 32.299 32.500 -0.027 0.000 0.712 261 K HN -0.031 nan 8.250 nan 0.000 0.441 262 K N -0.342 120.019 120.400 -0.065 0.000 2.032 262 K HA -0.162 4.159 4.320 0.003 0.000 0.209 262 K C 1.953 178.470 176.600 -0.137 0.000 1.048 262 K CA 1.566 57.797 56.287 -0.093 0.000 0.927 262 K CB -0.376 32.062 32.500 -0.103 0.000 0.712 262 K HN 0.233 nan 8.250 nan 0.000 0.441 263 A N 1.420 124.146 122.820 -0.156 0.000 1.877 263 A HA -0.184 4.138 4.320 0.003 0.000 0.216 263 A C 2.183 179.679 177.584 -0.148 0.000 1.186 263 A CA 1.597 53.527 52.037 -0.178 0.000 0.620 263 A CB -0.601 18.295 19.000 -0.173 0.000 0.822 263 A HN 0.393 nan 8.150 nan 0.000 0.443 264 R N -0.483 119.948 120.500 -0.114 0.000 2.091 264 R HA -0.173 4.169 4.340 0.003 0.000 0.238 264 R C 1.388 177.636 176.300 -0.087 0.000 1.136 264 R CA 1.831 57.874 56.100 -0.095 0.000 0.959 264 R CB -0.309 29.947 30.300 -0.073 0.000 0.856 264 R HN 0.474 nan 8.270 nan 0.000 0.437 265 D N 0.346 120.697 120.400 -0.080 0.000 2.178 265 D HA -0.136 4.506 4.640 0.003 0.000 0.202 265 D C 1.927 178.179 176.300 -0.080 0.000 0.974 265 D CA 0.901 54.861 54.000 -0.068 0.000 0.841 265 D CB -0.070 40.696 40.800 -0.056 0.000 0.953 265 D HN 0.269 nan 8.370 nan 0.000 0.478 266 L N 0.418 121.576 121.223 -0.108 0.000 2.056 266 L HA -0.121 4.221 4.340 0.003 0.000 0.207 266 L C 2.259 179.049 176.870 -0.134 0.000 1.078 266 L CA 0.537 55.301 54.840 -0.126 0.000 0.749 266 L CB -0.162 41.796 42.059 -0.167 0.000 0.901 266 L HN 0.036 nan 8.230 nan 0.000 0.433 267 I N -0.252 120.233 120.570 -0.141 0.000 2.394 267 I HA -0.233 3.939 4.170 0.003 0.000 0.251 267 I C 2.038 178.107 176.117 -0.080 0.000 1.136 267 I CA 1.229 62.448 61.300 -0.134 0.000 1.425 267 I CB -1.112 36.802 38.000 -0.144 0.000 1.079 267 I HN 0.268 nan 8.210 nan 0.000 0.425 268 D N 1.336 121.696 120.400 -0.067 0.000 2.084 268 D HA -0.182 4.460 4.640 0.003 0.000 0.194 268 D C 1.728 178.013 176.300 -0.026 0.000 0.990 268 D CA 1.333 55.308 54.000 -0.041 0.000 0.826 268 D CB -0.258 40.519 40.800 -0.039 0.000 0.971 268 D HN 0.271 nan 8.370 nan 0.000 0.453 269 D N 0.548 120.928 120.400 -0.034 0.000 2.133 269 D HA -0.152 4.490 4.640 0.003 0.000 0.195 269 D C 1.965 178.268 176.300 0.005 0.000 0.997 269 D CA 1.417 55.405 54.000 -0.019 0.000 0.840 269 D CB -0.382 40.398 40.800 -0.034 0.000 0.947 269 D HN 0.185 nan 8.370 nan 0.000 0.452 270 A N 0.977 123.787 122.820 -0.017 0.000 1.902 270 A HA -0.171 4.151 4.320 0.003 0.000 0.217 270 A C 2.200 179.880 177.584 0.161 0.000 1.181 270 A CA 1.209 53.274 52.037 0.046 0.000 0.623 270 A CB -0.383 18.547 19.000 -0.117 0.000 0.818 270 A HN 0.119 nan 8.150 nan 0.000 0.443 271 R N -0.892 119.650 120.500 0.071 0.000 2.092 271 R HA -0.092 4.250 4.340 0.003 0.000 0.231 271 R C 2.337 178.662 176.300 0.042 0.000 1.119 271 R CA 1.252 57.386 56.100 0.056 0.000 0.970 271 R CB -0.233 30.075 30.300 0.013 0.000 0.864 271 R HN 0.531 nan 8.270 nan 0.000 0.440 272 Q N 0.329 120.149 119.800 0.033 0.000 2.046 272 Q HA -0.039 4.303 4.340 0.003 0.000 0.200 272 Q C 2.222 178.244 176.000 0.036 0.000 0.975 272 Q CA 1.589 57.406 55.803 0.024 0.000 0.836 272 Q CB -0.377 28.370 28.738 0.014 0.000 0.896 272 Q HN 0.301 nan 8.270 nan 0.000 0.428 273 A N 1.249 124.106 122.820 0.062 0.000 1.892 273 A HA -0.175 4.147 4.320 0.003 0.000 0.218 273 A C 2.275 179.891 177.584 0.054 0.000 1.188 273 A CA 1.360 53.442 52.037 0.076 0.000 0.631 273 A CB -0.857 18.222 19.000 0.132 0.000 0.822 273 A HN 0.326 nan 8.150 nan 0.000 0.447 274 L N -0.901 120.353 121.223 0.052 0.000 2.083 274 L HA -0.212 4.130 4.340 0.003 0.000 0.209 274 L C 2.586 179.442 176.870 -0.023 0.000 1.083 274 L CA 1.633 56.459 54.840 -0.023 0.000 0.752 274 L CB -0.502 41.529 42.059 -0.047 0.000 0.899 274 L HN 0.395 nan 8.230 nan 0.000 0.433 275 K N 0.030 120.427 120.400 -0.004 0.000 2.044 275 K HA -0.248 4.074 4.320 0.003 0.000 0.210 275 K C 2.099 178.694 176.600 -0.007 0.000 1.049 275 K CA 1.613 57.895 56.287 -0.008 0.000 0.927 275 K CB -0.213 32.286 32.500 -0.002 0.000 0.713 275 K HN 0.424 nan 8.250 nan 0.000 0.443 276 Q N 0.409 120.210 119.800 0.002 0.000 2.234 276 Q HA -0.140 4.202 4.340 0.003 0.000 0.206 276 Q C 2.071 178.073 176.000 0.003 0.000 0.980 276 Q CA 1.097 56.904 55.803 0.007 0.000 0.869 276 Q CB -0.069 28.679 28.738 0.017 0.000 0.912 276 Q HN 0.344 nan 8.270 nan 0.000 0.436 277 L N -0.669 120.549 121.223 -0.008 0.000 2.168 277 L HA 0.036 4.378 4.340 0.003 0.000 0.203 277 L C 2.354 179.202 176.870 -0.038 0.000 1.078 277 L CA 0.526 55.355 54.840 -0.019 0.000 0.780 277 L CB -0.372 41.662 42.059 -0.041 0.000 0.939 277 L HN 0.120 nan 8.230 nan 0.000 0.451 278 A N -0.342 122.451 122.820 -0.045 0.000 2.125 278 A HA -0.213 4.109 4.320 0.003 0.000 0.219 278 A C 2.047 179.614 177.584 -0.029 0.000 1.156 278 A CA 1.318 53.327 52.037 -0.047 0.000 0.671 278 A CB -0.404 18.570 19.000 -0.045 0.000 0.794 278 A HN 0.429 nan 8.150 nan 0.000 0.459 279 E N -0.530 119.659 120.200 -0.018 0.000 2.502 279 E HA 0.004 4.356 4.350 0.003 0.000 0.194 279 E C 0.583 177.180 176.600 -0.004 0.000 1.062 279 E CA 0.150 56.544 56.400 -0.009 0.000 0.867 279 E CB 0.010 29.708 29.700 -0.004 0.000 0.888 279 E HN 0.724 nan 8.360 nan 0.000 0.510 280 Q N -0.584 119.212 119.800 -0.006 0.000 2.129 280 Q HA 0.206 4.548 4.340 0.003 0.000 0.274 280 Q C -0.412 175.585 176.000 -0.004 0.000 0.854 280 Q CA -0.120 55.685 55.803 0.004 0.000 1.123 280 Q CB 1.273 30.023 28.738 0.020 0.000 1.226 280 Q HN 0.048 nan 8.270 nan 0.000 0.454 281 S N 0.443 116.132 115.700 -0.017 0.000 3.635 281 S HA -0.157 4.315 4.470 0.003 0.000 0.328 281 S C -0.092 174.477 174.600 -0.052 0.000 1.135 281 S CA 0.507 58.692 58.200 -0.026 0.000 0.942 281 S CB -1.386 61.806 63.200 -0.013 0.000 0.930 281 S HN 0.458 nan 8.310 nan 0.000 0.512 282 L N 1.609 122.786 121.223 -0.077 0.000 2.296 282 L HA 0.436 4.777 4.340 0.003 0.000 0.286 282 L C 0.297 177.088 176.870 -0.133 0.000 1.023 282 L CA -0.754 54.000 54.840 -0.143 0.000 0.812 282 L CB 1.027 42.965 42.059 -0.201 0.000 1.223 282 L HN 0.051 nan 8.230 nan 0.000 0.421 283 D N 2.028 122.345 120.400 -0.137 0.000 2.348 283 D HA -0.008 4.634 4.640 0.003 0.000 0.259 283 D C 1.060 177.285 176.300 -0.125 0.000 1.296 283 D CA -0.050 53.887 54.000 -0.106 0.000 0.931 283 D CB 0.975 41.724 40.800 -0.085 0.000 1.067 283 D HN 0.615 nan 8.370 nan 0.000 0.503 284 T N -0.353 114.136 114.554 -0.109 0.000 3.163 284 T HA -0.012 4.340 4.350 0.003 0.000 0.252 284 T C 1.756 176.409 174.700 -0.078 0.000 1.056 284 T CA 0.312 62.340 62.100 -0.121 0.000 0.947 284 T CB -0.214 68.577 68.868 -0.129 0.000 1.016 284 T HN 0.230 nan 8.240 nan 0.000 0.554 285 S N 2.059 117.728 115.700 -0.051 0.000 2.374 285 S HA -0.108 4.364 4.470 0.003 0.000 0.227 285 S C 2.364 176.976 174.600 0.020 0.000 1.037 285 S CA 0.911 59.100 58.200 -0.020 0.000 1.024 285 S CB -0.956 62.238 63.200 -0.011 0.000 0.861 285 S HN 0.709 nan 8.310 nan 0.000 0.456 286 A N 1.866 124.719 122.820 0.054 0.000 1.897 286 A HA 0.252 4.574 4.320 0.003 0.000 0.215 286 A C 2.350 180.091 177.584 0.262 0.000 1.181 286 A CA 1.236 53.395 52.037 0.202 0.000 0.620 286 A CB -0.786 18.291 19.000 0.127 0.000 0.821 286 A HN 0.534 nan 8.150 nan 0.000 0.443 287 L N -0.799 120.482 121.223 0.098 0.000 2.201 287 L HA -0.144 4.198 4.340 0.003 0.000 0.212 287 L C 2.556 179.482 176.870 0.095 0.000 1.105 287 L CA 1.502 56.383 54.840 0.068 0.000 0.775 287 L CB -0.329 41.515 42.059 -0.357 0.000 0.913 287 L HN 0.496 nan 8.230 nan 0.000 0.440 288 E N 0.734 120.940 120.200 0.010 0.000 2.046 288 E HA -0.154 4.198 4.350 0.003 0.000 0.190 288 E C 2.177 178.721 176.600 -0.093 0.000 0.982 288 E CA 1.384 57.778 56.400 -0.010 0.000 0.800 288 E CB -0.062 29.617 29.700 -0.036 0.000 0.756 288 E HN 0.312 nan 8.360 nan 0.000 0.449 289 A N 1.356 124.064 122.820 -0.188 0.000 1.933 289 A HA -0.131 4.191 4.320 0.003 0.000 0.218 289 A C 2.245 179.333 177.584 -0.825 0.000 1.175 289 A CA 1.383 53.092 52.037 -0.546 0.000 0.628 289 A CB -0.749 17.843 19.000 -0.681 0.000 0.814 289 A HN 0.434 nan 8.150 nan 0.000 0.444 290 L N -0.603 120.349 121.223 -0.452 0.000 2.056 290 L HA -0.115 4.226 4.340 0.003 0.000 0.207 290 L C 2.724 179.566 176.870 -0.047 0.000 1.078 290 L CA 2.064 56.788 54.840 -0.194 0.000 0.749 290 L CB -1.069 41.064 42.059 0.124 0.000 0.901 290 L HN 0.415 nan 8.230 nan 0.000 0.433 291 A N -0.169 122.644 122.820 -0.012 0.000 1.902 291 A HA -0.237 4.085 4.320 0.003 0.000 0.217 291 A C 1.858 179.371 177.584 -0.118 0.000 1.181 291 A CA 1.865 53.859 52.037 -0.071 0.000 0.623 291 A CB -0.557 18.459 19.000 0.027 0.000 0.818 291 A HN 0.504 nan 8.150 nan 0.000 0.443 292 D N -1.593 118.737 120.400 -0.115 0.000 2.117 292 D HA -0.159 4.483 4.640 0.003 0.000 0.198 292 D C 1.712 177.956 176.300 -0.095 0.000 0.982 292 D CA 1.689 55.620 54.000 -0.114 0.000 0.828 292 D CB -0.532 40.193 40.800 -0.124 0.000 0.967 292 D HN 0.670 nan 8.370 nan 0.000 0.464 293 Y N 1.621 121.781 120.300 -0.233 0.000 2.165 293 Y HA -0.192 4.360 4.550 0.003 0.000 0.286 293 Y C 2.170 178.016 175.900 -0.088 0.000 1.155 293 Y CA 1.267 59.292 58.100 -0.126 0.000 1.164 293 Y CB -0.377 38.046 38.460 -0.062 0.000 0.978 293 Y HN -0.108 nan 8.280 nan 0.000 0.513 294 I N 0.250 120.682 120.570 -0.230 0.000 2.099 294 I HA -0.335 3.837 4.170 0.003 0.000 0.239 294 I C 2.539 178.451 176.117 -0.342 0.000 1.066 294 I CA 2.010 63.076 61.300 -0.390 0.000 1.324 294 I CB -0.413 37.274 38.000 -0.521 0.000 1.037 294 I HN 0.316 nan 8.210 nan 0.000 0.401 295 I N 0.062 120.477 120.570 -0.258 0.000 2.830 295 I HA -0.235 3.936 4.170 0.003 0.000 0.263 295 I C 1.989 178.004 176.117 -0.169 0.000 1.230 295 I CA 1.176 62.357 61.300 -0.198 0.000 1.480 295 I CB -0.009 37.893 38.000 -0.163 0.000 1.095 295 I HN 0.344 nan 8.210 nan 0.000 0.455 296 Q N 0.624 120.314 119.800 -0.185 0.000 2.384 296 Q HA 0.044 4.386 4.340 0.003 0.000 0.207 296 Q C 0.374 176.280 176.000 -0.157 0.000 0.904 296 Q CA -0.224 55.496 55.803 -0.138 0.000 0.933 296 Q CB 0.213 28.896 28.738 -0.092 0.000 1.077 296 Q HN 0.487 nan 8.270 nan 0.000 0.522 297 R N 0.414 120.760 120.500 -0.257 0.000 2.537 297 R HA 0.102 4.444 4.340 0.003 0.000 0.280 297 R C -0.262 175.962 176.300 -0.127 0.000 1.058 297 R CA 0.451 56.412 56.100 -0.232 0.000 1.057 297 R CB 0.176 30.247 30.300 -0.382 0.000 0.973 297 R HN 0.049 nan 8.270 nan 0.000 0.438 298 N N 0.985 119.639 118.700 -0.076 0.000 2.205 298 N HA 0.082 4.824 4.740 0.003 0.000 0.201 298 N C -0.721 174.772 175.510 -0.028 0.000 1.128 298 N CA -0.099 52.924 53.050 -0.046 0.000 0.867 298 N CB 0.591 39.060 38.487 -0.030 0.000 0.996 298 N HN 0.504 nan 8.380 nan 0.000 0.503 299 K N 0.000 120.384 120.400 -0.026 0.000 2.780 299 K HA 0.000 4.322 4.320 0.003 0.000 0.191 299 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 299 K CB 0.000 32.503 32.500 0.005 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543