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 3mh9_1_A DATA FIRST_RESID 35 DATA SEQUENCE GGPLPDAKPL VEEATAQTKA LKSAHMVLTV NGKIPGLSLK TLSGDLTTNP DATA SEQUENCE TAATGNWKLT LGGSDIDADF VVFDGILYAT LTPNQWSDFG PAADIYDPAQ DATA SEQUENCE VLNPDTGLAN VLANFADAKA EGRDTINGQN TIRISGKVSA QAVNQIAPPF DATA SEQUENCE NATQPVPATV WIQETGDHQL AQAQLDRGSG NSVQMTLSKW GEKVQVTKPP DATA SEQUENCE VSKLH 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.914 174.900 0.023 0.000 0.946 35 G CA 0.000 45.115 45.100 0.026 0.000 0.502 36 G N 0.130 108.942 108.800 0.020 0.000 2.525 36 G HA2 0.289 4.249 3.960 0.000 0.000 0.685 36 G HA3 0.289 4.249 3.960 0.000 0.000 0.685 36 G C -2.483 172.427 174.900 0.016 0.000 1.290 36 G CA -0.338 44.772 45.100 0.017 0.000 0.915 36 G HN 0.496 nan 8.290 nan 0.000 0.548 37 P HA 0.452 nan 4.420 nan 0.000 0.268 37 P C 0.262 177.568 177.300 0.010 0.000 1.208 37 P CA -0.306 62.799 63.100 0.010 0.000 0.777 37 P CB 0.324 32.028 31.700 0.007 0.000 0.875 38 L N 3.686 124.913 121.223 0.007 0.000 2.350 38 L HA 0.370 4.710 4.340 0.000 0.000 0.275 38 L C -1.467 175.403 176.870 0.000 0.000 1.099 38 L CA -1.836 53.007 54.840 0.005 0.000 0.808 38 L CB 0.111 42.170 42.059 0.001 0.000 1.149 38 L HN 0.373 nan 8.230 nan 0.000 0.442 39 P HA 0.080 nan 4.420 nan 0.000 0.274 39 P C -0.989 176.301 177.300 -0.018 0.000 1.246 39 P CA -0.554 62.539 63.100 -0.011 0.000 0.795 39 P CB 0.621 32.311 31.700 -0.016 0.000 1.006 40 D N -0.155 120.232 120.400 -0.022 0.000 2.488 40 D HA 0.109 4.749 4.640 0.000 0.000 0.238 40 D C 1.230 177.511 176.300 -0.030 0.000 1.138 40 D CA 0.206 54.192 54.000 -0.023 0.000 0.873 40 D CB 0.878 41.664 40.800 -0.024 0.000 1.183 40 D HN 0.343 nan 8.370 nan 0.000 0.458 41 A N 4.923 127.733 122.820 -0.018 0.000 1.929 41 A HA -0.146 4.174 4.320 0.000 0.000 0.216 41 A C 1.992 179.569 177.584 -0.011 0.000 1.176 41 A CA 1.100 53.132 52.037 -0.010 0.000 0.628 41 A CB -0.278 18.735 19.000 0.022 0.000 0.816 41 A HN 0.678 nan 8.150 nan 0.000 0.444 42 K N -0.579 119.816 120.400 -0.007 0.000 2.032 42 K HA -0.123 4.197 4.320 0.000 0.000 0.209 42 K C -0.671 175.911 176.600 -0.030 0.000 1.048 42 K CA 1.770 58.055 56.287 -0.004 0.000 0.927 42 K CB -1.144 31.354 32.500 -0.003 0.000 0.712 42 K HN 0.355 nan 8.250 nan 0.000 0.441 43 P HA -0.112 nan 4.420 nan 0.000 0.217 43 P C 1.367 178.584 177.300 -0.137 0.000 1.150 43 P CA 1.054 64.103 63.100 -0.085 0.000 0.832 43 P CB 0.044 31.687 31.700 -0.094 0.000 0.787 44 L N -1.261 119.866 121.223 -0.160 0.000 2.056 44 L HA -0.133 4.207 4.340 0.000 0.000 0.207 44 L C 2.357 179.154 176.870 -0.122 0.000 1.078 44 L CA 1.252 55.968 54.840 -0.207 0.000 0.749 44 L CB -1.049 40.912 42.059 -0.164 0.000 0.901 44 L HN -0.143 nan 8.230 nan 0.000 0.433 45 V N -0.012 119.857 119.914 -0.075 0.000 2.287 45 V HA -0.290 3.830 4.120 0.000 0.000 0.248 45 V C 2.370 178.440 176.094 -0.041 0.000 1.053 45 V CA 1.902 64.168 62.300 -0.057 0.000 1.027 45 V CB -0.516 31.318 31.823 0.019 0.000 0.646 45 V HN 0.477 nan 8.190 nan 0.000 0.447 46 E N -0.156 120.024 120.200 -0.032 0.000 2.077 46 E HA -0.246 4.105 4.350 0.000 0.000 0.193 46 E C 2.229 178.812 176.600 -0.029 0.000 0.989 46 E CA 1.438 57.825 56.400 -0.022 0.000 0.800 46 E CB -0.154 29.535 29.700 -0.019 0.000 0.746 46 E HN 0.689 nan 8.360 nan 0.000 0.452 47 E N 0.737 120.906 120.200 -0.052 0.000 2.077 47 E HA -0.158 4.192 4.350 0.000 0.000 0.193 47 E C 2.029 178.623 176.600 -0.009 0.000 0.989 47 E CA 1.016 57.399 56.400 -0.029 0.000 0.800 47 E CB -0.091 29.569 29.700 -0.067 0.000 0.746 47 E HN 0.229 nan 8.360 nan 0.000 0.452 48 A N 0.622 123.426 122.820 -0.027 0.000 1.969 48 A HA -0.154 4.166 4.320 0.000 0.000 0.218 48 A C 2.304 179.875 177.584 -0.021 0.000 1.169 48 A CA 1.678 53.699 52.037 -0.026 0.000 0.635 48 A CB -0.760 18.214 19.000 -0.044 0.000 0.810 48 A HN 0.179 nan 8.150 nan 0.000 0.445 49 T N 0.502 115.044 114.554 -0.020 0.000 2.652 49 T HA -0.085 4.265 4.350 0.000 0.000 0.267 49 T C 2.260 176.962 174.700 0.003 0.000 1.039 49 T CA 1.793 63.889 62.100 -0.006 0.000 1.153 49 T CB -0.516 68.352 68.868 -0.000 0.000 0.863 49 T HN 0.599 nan 8.240 nan 0.000 0.428 50 A N 1.457 124.277 122.820 0.001 0.000 1.902 50 A HA -0.150 4.170 4.320 0.000 0.000 0.217 50 A C 2.401 179.988 177.584 0.005 0.000 1.181 50 A CA 1.247 53.287 52.037 0.005 0.000 0.623 50 A CB -0.551 18.452 19.000 0.004 0.000 0.818 50 A HN 0.362 nan 8.150 nan 0.000 0.443 51 Q N -0.593 119.204 119.800 -0.004 0.000 2.119 51 Q HA -0.115 4.225 4.340 0.000 0.000 0.201 51 Q C 2.195 178.199 176.000 0.007 0.000 0.972 51 Q CA 1.983 57.776 55.803 -0.016 0.000 0.847 51 Q CB -0.882 27.820 28.738 -0.059 0.000 0.903 51 Q HN 0.679 nan 8.270 nan 0.000 0.433 52 T N 1.285 115.849 114.554 0.017 0.000 2.777 52 T HA -0.122 4.228 4.350 0.000 0.000 0.266 52 T C 1.816 176.549 174.700 0.055 0.000 1.040 52 T CA 1.360 63.492 62.100 0.053 0.000 1.141 52 T CB -0.081 68.819 68.868 0.053 0.000 0.868 52 T HN 0.270 nan 8.240 nan 0.000 0.444 53 K N 1.150 121.571 120.400 0.036 0.000 2.113 53 K HA -0.087 4.233 4.320 0.000 0.000 0.208 53 K C 2.139 178.762 176.600 0.037 0.000 1.047 53 K CA 1.383 57.691 56.287 0.034 0.000 0.928 53 K CB -0.229 32.285 32.500 0.023 0.000 0.716 53 K HN 0.314 nan 8.250 nan 0.000 0.446 54 A N 0.659 123.501 122.820 0.036 0.000 2.208 54 A HA 0.139 4.459 4.320 0.000 0.000 0.209 54 A C 0.690 178.307 177.584 0.055 0.000 1.161 54 A CA -0.097 51.962 52.037 0.037 0.000 0.782 54 A CB -0.100 18.916 19.000 0.027 0.000 0.816 54 A HN 0.236 nan 8.150 nan 0.000 0.477 55 L N 0.534 121.802 121.223 0.075 0.000 2.513 55 L HA 0.024 4.364 4.340 0.000 0.000 0.272 55 L C 1.610 178.535 176.870 0.092 0.000 1.187 55 L CA 0.016 54.922 54.840 0.109 0.000 0.895 55 L CB 0.837 42.990 42.059 0.157 0.000 1.147 55 L HN 0.400 nan 8.230 nan 0.000 0.483 56 K N 1.813 122.267 120.400 0.090 0.000 2.242 56 K HA 0.044 4.364 4.320 0.000 0.000 0.200 56 K C 0.267 176.913 176.600 0.077 0.000 1.050 56 K CA 0.617 56.948 56.287 0.072 0.000 0.981 56 K CB 0.490 33.026 32.500 0.062 0.000 0.795 56 K HN 0.714 nan 8.250 nan 0.000 0.477 57 S N -0.981 114.774 115.700 0.092 0.000 2.570 57 S HA 0.788 5.258 4.470 0.000 0.000 0.270 57 S C -1.247 173.395 174.600 0.071 0.000 1.149 57 S CA -0.655 57.591 58.200 0.077 0.000 0.837 57 S CB 2.130 65.369 63.200 0.066 0.000 1.124 57 S HN 0.239 nan 8.310 nan 0.000 0.465 58 A N 1.112 123.948 122.820 0.026 0.000 2.586 58 A HA 0.665 4.986 4.320 0.000 0.000 0.291 58 A C -1.536 176.022 177.584 -0.042 0.000 1.062 58 A CA -0.708 51.292 52.037 -0.061 0.000 0.666 58 A CB 0.785 19.715 19.000 -0.117 0.000 1.281 58 A HN 1.054 nan 8.150 nan 0.000 0.421 59 H N 1.205 120.156 119.070 -0.198 0.000 2.548 59 H HA 0.715 5.271 4.556 0.000 0.000 0.331 59 H C -0.922 174.317 175.328 -0.148 0.000 1.093 59 H CA 0.148 56.108 56.048 -0.146 0.000 1.367 59 H CB 0.697 30.360 29.762 -0.165 0.000 1.455 59 H HN 0.606 nan 8.280 nan 0.000 0.519 60 M N 4.479 123.803 119.600 -0.461 0.000 2.457 60 M HA 0.287 4.767 4.480 0.000 0.000 0.300 60 M C -1.112 175.034 176.300 -0.257 0.000 1.141 60 M CA -1.057 54.098 55.300 -0.242 0.000 0.901 60 M CB 2.767 35.299 32.600 -0.113 0.000 1.687 60 M HN 0.164 nan 8.290 nan 0.000 0.449 61 V N 3.944 123.795 119.914 -0.104 0.000 2.444 61 V HA 0.508 4.628 4.120 0.000 0.000 0.294 61 V C -0.952 175.125 176.094 -0.027 0.000 1.022 61 V CA -0.681 61.591 62.300 -0.047 0.000 0.850 61 V CB 1.685 33.507 31.823 -0.002 0.000 0.992 61 V HN 0.579 nan 8.190 nan 0.000 0.426 62 L N 4.433 125.649 121.223 -0.011 0.000 2.317 62 L HA 0.799 5.140 4.340 0.000 0.000 0.281 62 L C 0.267 177.135 176.870 -0.005 0.000 1.024 62 L CA 0.227 55.059 54.840 -0.012 0.000 0.810 62 L CB 2.155 44.199 42.059 -0.025 0.000 1.240 62 L HN 0.659 nan 8.230 nan 0.000 0.427 63 T N 1.746 116.298 114.554 -0.005 0.000 2.921 63 T HA 0.617 4.967 4.350 0.000 0.000 0.297 63 T C -0.804 173.898 174.700 0.004 0.000 1.013 63 T CA -0.509 61.591 62.100 -0.001 0.000 0.990 63 T CB 1.902 70.769 68.868 -0.002 0.000 1.023 63 T HN 0.150 nan 8.240 nan 0.000 0.447 64 V N 4.025 123.937 119.914 -0.005 0.000 2.398 64 V HA 0.420 4.540 4.120 0.000 0.000 0.286 64 V C 0.097 176.191 176.094 0.001 0.000 1.026 64 V CA -0.903 61.395 62.300 -0.002 0.000 0.868 64 V CB 1.393 33.200 31.823 -0.027 0.000 0.982 64 V HN 0.789 nan 8.190 nan 0.000 0.443 65 N N 3.356 122.064 118.700 0.013 0.000 2.421 65 N HA 0.515 5.256 4.740 0.000 0.000 0.285 65 N C 0.691 176.201 175.510 0.000 0.000 1.027 65 N CA 0.728 53.785 53.050 0.012 0.000 0.918 65 N CB 2.069 40.574 38.487 0.030 0.000 1.152 65 N HN 0.987 nan 8.380 nan 0.000 0.485 66 G N 2.823 111.619 108.800 -0.007 0.000 2.561 66 G HA2 -0.302 3.658 3.960 0.000 0.000 0.289 66 G HA3 -0.302 3.658 3.960 0.000 0.000 0.289 66 G C -0.685 174.196 174.900 -0.032 0.000 1.169 66 G CA 0.201 45.291 45.100 -0.017 0.000 0.980 66 G HN 0.590 nan 8.290 nan 0.000 0.550 67 K N -0.326 120.046 120.400 -0.046 0.000 2.513 67 K HA 0.680 5.000 4.320 0.000 0.000 0.251 67 K C -0.823 175.720 176.600 -0.093 0.000 0.939 67 K CA -0.572 55.678 56.287 -0.063 0.000 0.793 67 K CB 2.291 34.758 32.500 -0.056 0.000 1.241 67 K HN 0.464 nan 8.250 nan 0.000 0.431 68 I N 3.691 124.197 120.570 -0.107 0.000 2.410 68 I HA 0.297 4.468 4.170 0.000 0.000 0.286 68 I C -2.339 173.701 176.117 -0.128 0.000 1.009 68 I CA -2.531 58.675 61.300 -0.157 0.000 1.111 68 I CB 1.791 39.686 38.000 -0.176 0.000 1.262 68 I HN 0.265 nan 8.210 nan 0.000 0.443 69 P HA 0.096 nan 4.420 nan 0.000 0.264 69 P C 0.825 178.074 177.300 -0.085 0.000 1.193 69 P CA 0.640 63.683 63.100 -0.095 0.000 0.763 69 P CB 0.574 32.220 31.700 -0.089 0.000 0.810 70 G N 1.390 110.146 108.800 -0.073 0.000 2.157 70 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 70 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 70 G C -0.507 174.345 174.900 -0.080 0.000 0.979 70 G CA -0.310 44.752 45.100 -0.065 0.000 0.650 70 G HN 0.568 nan 8.290 nan 0.000 0.529 71 L N 0.824 121.991 121.223 -0.094 0.000 2.404 71 L HA 0.809 5.149 4.340 0.000 0.000 0.272 71 L C 0.909 177.705 176.870 -0.124 0.000 0.980 71 L CA 0.106 54.877 54.840 -0.116 0.000 0.836 71 L CB 1.868 43.864 42.059 -0.106 0.000 1.238 71 L HN -0.032 nan 8.230 nan 0.000 0.408 72 S N 3.516 119.122 115.700 -0.156 0.000 2.524 72 S HA 0.193 4.664 4.470 0.000 0.000 0.216 72 S C 0.377 174.872 174.600 -0.174 0.000 0.987 72 S CA -0.284 57.824 58.200 -0.154 0.000 0.909 72 S CB -0.142 62.956 63.200 -0.170 0.000 0.781 72 S HN 0.457 nan 8.310 nan 0.000 0.521 73 L N 2.779 123.877 121.223 -0.208 0.000 2.499 73 L HA 0.123 4.463 4.340 0.000 0.000 0.273 73 L C 0.852 177.652 176.870 -0.117 0.000 1.195 73 L CA 0.823 55.538 54.840 -0.207 0.000 0.882 73 L CB 0.418 42.337 42.059 -0.233 0.000 1.133 73 L HN -0.071 nan 8.230 nan 0.000 0.483 74 K N 2.055 122.408 120.400 -0.078 0.000 2.225 74 K HA 0.196 4.516 4.320 0.000 0.000 0.204 74 K C 0.256 176.848 176.600 -0.013 0.000 1.047 74 K CA 0.540 56.806 56.287 -0.035 0.000 0.970 74 K CB 0.460 32.951 32.500 -0.015 0.000 0.939 74 K HN 0.679 nan 8.250 nan 0.000 0.472 75 T N 0.183 114.746 114.554 0.014 0.000 2.853 75 T HA 0.579 4.929 4.350 0.000 0.000 0.311 75 T C -2.176 172.581 174.700 0.095 0.000 1.307 75 T CA -0.666 61.457 62.100 0.038 0.000 1.019 75 T CB 1.344 70.238 68.868 0.042 0.000 1.264 75 T HN 0.119 nan 8.240 nan 0.000 0.497 76 L N 1.986 123.267 121.223 0.096 0.000 2.513 76 L HA 0.806 5.146 4.340 0.000 0.000 0.261 76 L C -1.387 175.560 176.870 0.128 0.000 0.945 76 L CA -0.287 54.660 54.840 0.178 0.000 0.848 76 L CB 2.141 44.290 42.059 0.150 0.000 1.334 76 L HN 0.703 nan 8.230 nan 0.000 0.407 77 S N 2.022 117.819 115.700 0.162 0.000 2.536 77 S HA 1.018 5.488 4.470 0.000 0.000 0.287 77 S C -0.395 174.221 174.600 0.027 0.000 1.101 77 S CA -0.071 58.155 58.200 0.042 0.000 0.950 77 S CB 1.949 65.189 63.200 0.067 0.000 1.056 77 S HN 1.114 nan 8.310 nan 0.000 0.481 78 G N 1.427 110.093 108.800 -0.222 0.000 2.320 78 G HA2 0.419 4.379 3.960 0.000 0.000 0.296 78 G HA3 0.419 4.379 3.960 0.000 0.000 0.296 78 G C -2.626 172.116 174.900 -0.263 0.000 1.306 78 G CA -0.726 44.282 45.100 -0.153 0.000 0.836 78 G HN 0.534 nan 8.290 nan 0.000 0.517 79 D N -0.075 120.290 120.400 -0.058 0.000 2.362 79 D HA 0.566 5.207 4.640 0.000 0.000 0.247 79 D C -1.047 175.279 176.300 0.044 0.000 1.050 79 D CA -0.268 53.737 54.000 0.008 0.000 0.839 79 D CB 2.865 43.709 40.800 0.073 0.000 1.283 79 D HN 0.344 nan 8.370 nan 0.000 0.477 80 L N 1.168 122.421 121.223 0.050 0.000 2.386 80 L HA 0.567 4.907 4.340 0.000 0.000 0.271 80 L C -0.732 176.181 176.870 0.071 0.000 0.993 80 L CA -0.036 54.853 54.840 0.083 0.000 0.819 80 L CB 2.234 44.348 42.059 0.092 0.000 1.294 80 L HN 0.313 nan 8.230 nan 0.000 0.414 81 T N 2.030 116.631 114.554 0.078 0.000 2.906 81 T HA 0.863 5.213 4.350 0.000 0.000 0.295 81 T C -0.878 173.860 174.700 0.063 0.000 1.075 81 T CA 0.164 62.304 62.100 0.067 0.000 1.005 81 T CB 1.332 70.237 68.868 0.062 0.000 1.136 81 T HN 0.912 nan 8.240 nan 0.000 0.498 82 T N 0.683 115.269 114.554 0.052 0.000 2.906 82 T HA 0.576 4.926 4.350 0.000 0.000 0.295 82 T C -0.655 174.062 174.700 0.029 0.000 1.075 82 T CA -0.867 61.258 62.100 0.040 0.000 1.005 82 T CB 1.077 69.970 68.868 0.042 0.000 1.136 82 T HN 0.674 nan 8.240 nan 0.000 0.498 83 N N 1.744 120.454 118.700 0.016 0.000 2.641 83 N HA -0.085 4.655 4.740 0.000 0.000 0.267 83 N C -2.568 172.947 175.510 0.008 0.000 1.087 83 N CA 0.412 53.467 53.050 0.009 0.000 0.731 83 N CB -1.048 37.447 38.487 0.013 0.000 0.886 83 N HN 0.719 nan 8.380 nan 0.000 0.547 84 P HA 0.288 nan 4.420 nan 0.000 0.281 84 P C -0.216 177.082 177.300 -0.003 0.000 1.264 84 P CA -0.226 62.863 63.100 -0.017 0.000 0.824 84 P CB 0.711 32.382 31.700 -0.050 0.000 1.092 85 T N 0.751 115.299 114.554 -0.009 0.000 2.779 85 T HA 0.543 4.894 4.350 0.000 0.000 0.296 85 T C -0.026 174.694 174.700 0.034 0.000 0.938 85 T CA 0.235 62.347 62.100 0.021 0.000 1.119 85 T CB -0.086 68.794 68.868 0.021 0.000 0.891 85 T HN 0.602 nan 8.240 nan 0.000 0.526 86 A N 2.394 125.264 122.820 0.083 0.000 2.520 86 A HA 0.900 5.221 4.320 0.000 0.000 0.298 86 A C -0.894 176.783 177.584 0.155 0.000 1.051 86 A CA -0.812 51.309 52.037 0.140 0.000 0.690 86 A CB 1.595 20.699 19.000 0.173 0.000 1.281 86 A HN 1.073 nan 8.150 nan 0.000 0.402 87 A N 0.345 123.282 122.820 0.196 0.000 2.539 87 A HA 0.966 5.287 4.320 0.000 0.000 0.296 87 A C -0.537 177.099 177.584 0.088 0.000 1.073 87 A CA -0.110 52.045 52.037 0.196 0.000 0.700 87 A CB 1.779 20.994 19.000 0.358 0.000 1.296 87 A HN 1.918 nan 8.150 nan 0.000 0.405 88 T N -0.490 114.008 114.554 -0.093 0.000 3.041 88 T HA 0.722 5.073 4.350 0.000 0.000 0.321 88 T C -0.150 174.177 174.700 -0.621 0.000 1.184 88 T CA 0.658 62.526 62.100 -0.386 0.000 1.050 88 T CB 1.166 69.913 68.868 -0.201 0.000 1.159 88 T HN 2.427 nan 8.240 nan 0.000 0.469 89 G N 3.416 111.525 108.800 -1.152 0.000 2.393 89 G HA2 0.502 4.462 3.960 0.000 0.000 0.264 89 G HA3 0.502 4.462 3.960 0.000 0.000 0.264 89 G C -1.905 172.670 174.900 -0.542 0.000 1.221 89 G CA -0.238 44.458 45.100 -0.674 0.000 0.912 89 G HN 1.147 nan 8.290 nan 0.000 0.483 90 N N -1.339 117.346 118.700 -0.025 0.000 2.416 90 N HA 0.794 5.534 4.740 0.000 0.000 0.276 90 N C -1.062 174.632 175.510 0.307 0.000 1.261 90 N CA -0.748 52.335 53.050 0.056 0.000 0.790 90 N CB 1.981 40.455 38.487 -0.021 0.000 1.554 90 N HN 1.123 nan 8.380 nan 0.000 0.481 91 W N -0.923 120.505 121.300 0.212 0.000 3.047 91 W HA 0.702 5.362 4.660 0.000 0.000 0.341 91 W C -1.461 175.080 176.519 0.036 0.000 1.225 91 W CA -1.179 56.223 57.345 0.096 0.000 1.150 91 W CB 1.042 30.512 29.460 0.016 0.000 1.470 91 W HN 0.727 nan 8.180 nan 0.000 0.578 92 K N 2.086 122.720 120.400 0.390 0.000 2.463 92 K HA 0.607 4.927 4.320 0.000 0.000 0.255 92 K C -1.794 174.865 176.600 0.098 0.000 0.942 92 K CA -0.514 55.917 56.287 0.241 0.000 0.814 92 K CB 1.151 33.724 32.500 0.123 0.000 1.122 92 K HN 0.492 nan 8.250 nan 0.000 0.425 93 L N 2.062 123.318 121.223 0.056 0.000 2.303 93 L HA 0.535 4.876 4.340 0.000 0.000 0.266 93 L C -0.095 176.750 176.870 -0.041 0.000 1.011 93 L CA -0.561 54.224 54.840 -0.091 0.000 0.818 93 L CB 1.800 43.739 42.059 -0.200 0.000 1.326 93 L HN 0.796 nan 8.230 nan 0.000 0.435 94 T N 0.046 114.559 114.554 -0.069 0.000 2.815 94 T HA 0.793 5.143 4.350 0.000 0.000 0.289 94 T C -0.628 174.037 174.700 -0.058 0.000 1.000 94 T CA -0.517 61.555 62.100 -0.046 0.000 0.958 94 T CB 0.453 69.296 68.868 -0.041 0.000 0.944 94 T HN 0.303 nan 8.240 nan 0.000 0.442 95 L N 3.521 124.719 121.223 -0.041 0.000 2.376 95 L HA 0.676 5.016 4.340 0.000 0.000 0.275 95 L C 1.187 178.042 176.870 -0.025 0.000 0.987 95 L CA -0.471 54.344 54.840 -0.041 0.000 0.828 95 L CB 1.368 43.402 42.059 -0.041 0.000 1.249 95 L HN 1.115 nan 8.230 nan 0.000 0.409 96 G N 2.884 111.668 108.800 -0.026 0.000 2.591 96 G HA2 -0.289 3.672 3.960 0.000 0.000 0.298 96 G HA3 -0.289 3.672 3.960 0.000 0.000 0.298 96 G C 0.581 175.470 174.900 -0.018 0.000 1.195 96 G CA 0.143 45.232 45.100 -0.019 0.000 0.989 96 G HN 1.011 nan 8.290 nan 0.000 0.551 97 G N -0.223 108.570 108.800 -0.012 0.000 3.936 97 G HA2 0.549 4.510 3.960 0.000 0.000 0.296 97 G HA3 0.549 4.510 3.960 0.000 0.000 0.296 97 G C 0.015 174.911 174.900 -0.007 0.000 1.121 97 G CA 1.244 46.338 45.100 -0.011 0.000 0.899 97 G HN 1.084 nan 8.290 nan 0.000 0.542 98 S N 0.506 116.202 115.700 -0.007 0.000 2.473 98 S HA 0.398 4.868 4.470 0.000 0.000 0.307 98 S C -1.179 173.422 174.600 0.002 0.000 1.094 98 S CA -0.698 57.502 58.200 -0.000 0.000 1.070 98 S CB 2.118 65.320 63.200 0.003 0.000 1.019 98 S HN 0.180 nan 8.310 nan 0.000 0.480 99 D N 2.245 122.649 120.400 0.008 0.000 2.312 99 D HA 0.381 5.022 4.640 0.000 0.000 0.252 99 D C -0.398 175.920 176.300 0.031 0.000 1.150 99 D CA 0.172 54.182 54.000 0.016 0.000 0.870 99 D CB 0.657 41.467 40.800 0.017 0.000 1.153 99 D HN 0.379 nan 8.370 nan 0.000 0.457 100 I N 2.396 122.997 120.570 0.052 0.000 2.447 100 I HA 0.175 4.345 4.170 0.000 0.000 0.287 100 I C -0.434 175.771 176.117 0.146 0.000 1.023 100 I CA -0.887 60.463 61.300 0.083 0.000 1.083 100 I CB 1.845 39.899 38.000 0.090 0.000 1.245 100 I HN -0.002 nan 8.210 nan 0.000 0.434 101 D N 5.369 125.834 120.400 0.108 0.000 2.163 101 D HA 0.792 5.432 4.640 0.000 0.000 0.248 101 D C -0.497 175.818 176.300 0.024 0.000 1.035 101 D CA -0.085 53.976 54.000 0.101 0.000 0.872 101 D CB 2.262 43.084 40.800 0.037 0.000 1.183 101 D HN 0.651 nan 8.370 nan 0.000 0.445 102 A N 1.663 124.409 122.820 -0.123 0.000 2.606 102 A HA 0.532 4.852 4.320 0.000 0.000 0.293 102 A C -1.406 175.867 177.584 -0.518 0.000 1.082 102 A CA -0.848 50.974 52.037 -0.358 0.000 0.685 102 A CB 1.421 20.186 19.000 -0.391 0.000 1.284 102 A HN 0.347 nan 8.150 nan 0.000 0.408 103 D N 0.484 120.605 120.400 -0.465 0.000 2.229 103 D HA 0.701 5.341 4.640 0.000 0.000 0.249 103 D C -0.735 175.368 176.300 -0.330 0.000 1.027 103 D CA 0.491 54.269 54.000 -0.371 0.000 0.923 103 D CB 1.392 42.023 40.800 -0.280 0.000 1.174 103 D HN 0.482 nan 8.370 nan 0.000 0.443 104 F N -1.176 118.656 119.950 -0.197 0.000 2.599 104 F HA 0.737 5.264 4.527 0.000 0.000 0.311 104 F C -1.501 174.462 175.800 0.272 0.000 1.076 104 F CA -1.001 57.003 58.000 0.007 0.000 0.937 104 F CB 1.133 39.934 39.000 -0.332 0.000 1.282 104 F HN 0.054 nan 8.300 nan 0.000 0.460 105 V N 2.840 123.035 119.914 0.468 0.000 2.709 105 V HA 0.591 4.711 4.120 0.000 0.000 0.308 105 V C -1.069 175.327 176.094 0.505 0.000 1.062 105 V CA -0.864 61.586 62.300 0.250 0.000 0.901 105 V CB 2.102 33.883 31.823 -0.070 0.000 1.003 105 V HN 0.806 nan 8.190 nan 0.000 0.425 106 V N 5.202 125.381 119.914 0.442 0.000 2.357 106 V HA 0.555 4.675 4.120 0.000 0.000 0.284 106 V C -0.914 175.414 176.094 0.391 0.000 1.018 106 V CA -0.438 62.111 62.300 0.414 0.000 0.841 106 V CB 1.302 33.332 31.823 0.344 0.000 0.991 106 V HN 0.690 nan 8.190 nan 0.000 0.437 107 F N 4.270 124.366 119.950 0.244 0.000 2.573 107 F HA 0.531 5.059 4.527 0.000 0.000 0.316 107 F C 0.209 176.106 175.800 0.162 0.000 1.148 107 F CA -0.605 57.488 58.000 0.156 0.000 0.940 107 F CB 1.605 40.652 39.000 0.078 0.000 1.214 107 F HN 0.632 nan 8.300 nan 0.000 0.448 108 D N 4.459 124.509 120.400 -0.583 0.000 2.708 108 D HA -0.166 4.474 4.640 0.000 0.000 0.236 108 D C 1.061 177.294 176.300 -0.112 0.000 1.146 108 D CA 2.074 55.821 54.000 -0.422 0.000 0.662 108 D CB -1.041 39.475 40.800 -0.473 0.000 1.059 108 D HN 1.508 nan 8.370 nan 0.000 0.428 109 G N -1.374 107.397 108.800 -0.049 0.000 2.179 109 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 109 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 109 G C 0.351 175.271 174.900 0.034 0.000 0.977 109 G CA 0.402 45.501 45.100 -0.001 0.000 0.641 109 G HN 0.526 nan 8.290 nan 0.000 0.533 110 I N 0.802 121.415 120.570 0.072 0.000 2.412 110 I HA 0.567 4.738 4.170 0.000 0.000 0.296 110 I C 0.194 176.313 176.117 0.003 0.000 0.987 110 I CA -1.477 59.812 61.300 -0.018 0.000 1.180 110 I CB 1.395 39.315 38.000 -0.134 0.000 1.340 110 I HN 0.122 nan 8.210 nan 0.000 0.455 111 L N 8.080 129.291 121.223 -0.020 0.000 2.276 111 L HA 0.411 4.751 4.340 0.000 0.000 0.286 111 L C -1.360 175.568 176.870 0.096 0.000 1.061 111 L CA 0.122 55.058 54.840 0.161 0.000 0.807 111 L CB 0.364 42.561 42.059 0.229 0.000 1.177 111 L HN 0.298 nan 8.230 nan 0.000 0.429 112 Y N 4.201 124.774 120.300 0.455 0.000 2.429 112 Y HA 0.829 5.380 4.550 0.000 0.000 0.342 112 Y C 0.211 176.522 175.900 0.685 0.000 1.004 112 Y CA -0.506 57.932 58.100 0.563 0.000 1.075 112 Y CB 2.000 40.714 38.460 0.423 0.000 1.214 112 Y HN 0.799 nan 8.280 nan 0.000 0.455 113 A N 0.644 123.967 122.820 0.838 0.000 2.556 113 A HA 0.706 5.026 4.320 0.000 0.000 0.294 113 A C -0.739 176.914 177.584 0.115 0.000 1.091 113 A CA -0.923 51.340 52.037 0.378 0.000 0.704 113 A CB 0.947 20.052 19.000 0.175 0.000 1.300 113 A HN 0.692 nan 8.150 nan 0.000 0.406 114 T N 0.393 114.716 114.554 -0.384 0.000 2.749 114 T HA 0.480 4.831 4.350 0.000 0.000 0.295 114 T C 0.372 174.986 174.700 -0.144 0.000 0.936 114 T CA -0.326 61.507 62.100 -0.446 0.000 1.060 114 T CB 0.352 68.777 68.868 -0.738 0.000 0.904 114 T HN 0.327 nan 8.240 nan 0.000 0.500 115 L N 2.929 124.143 121.223 -0.015 0.000 2.249 115 L HA 0.239 4.579 4.340 0.000 0.000 0.207 115 L C 1.652 178.517 176.870 -0.007 0.000 1.090 115 L CA 0.726 55.599 54.840 0.054 0.000 0.802 115 L CB -0.520 41.625 42.059 0.142 0.000 0.947 115 L HN 0.978 nan 8.230 nan 0.000 0.453 116 T N -4.211 110.312 114.554 -0.053 0.000 2.907 116 T HA 0.574 4.925 4.350 0.000 0.000 0.292 116 T C -2.820 171.804 174.700 -0.126 0.000 1.043 116 T CA -2.451 59.610 62.100 -0.065 0.000 1.003 116 T CB 1.661 70.507 68.868 -0.037 0.000 1.084 116 T HN -0.334 nan 8.240 nan 0.000 0.483 117 P HA 0.103 nan 4.420 nan 0.000 0.257 117 P C 0.126 177.329 177.300 -0.160 0.000 1.162 117 P CA 0.738 63.756 63.100 -0.137 0.000 0.762 117 P CB -0.400 31.251 31.700 -0.082 0.000 0.753 118 N N 0.011 118.559 118.700 -0.253 0.000 2.708 118 N HA -0.214 4.527 4.740 0.000 0.000 0.251 118 N C -0.524 174.873 175.510 -0.188 0.000 1.123 118 N CA 0.620 53.538 53.050 -0.221 0.000 0.739 118 N CB -0.801 37.657 38.487 -0.049 0.000 1.113 118 N HN 0.492 nan 8.380 nan 0.000 0.561 119 Q N -0.054 119.589 119.800 -0.262 0.000 2.394 119 Q HA 0.237 4.577 4.340 0.000 0.000 0.259 119 Q C -0.739 175.166 176.000 -0.158 0.000 1.021 119 Q CA -0.071 55.662 55.803 -0.116 0.000 0.805 119 Q CB 0.343 29.049 28.738 -0.054 0.000 1.226 119 Q HN 0.249 nan 8.270 nan 0.000 0.476 120 W N 1.538 122.859 121.300 0.035 0.000 2.322 120 W HA 0.311 4.972 4.660 0.000 0.000 0.307 120 W C 0.324 176.904 176.519 0.101 0.000 1.220 120 W CA -0.017 57.374 57.345 0.078 0.000 1.210 120 W CB 1.170 30.650 29.460 0.032 0.000 1.223 120 W HN 0.280 nan 8.180 nan 0.000 0.511 121 S N 2.045 117.952 115.700 0.345 0.000 2.537 121 S HA 0.168 4.638 4.470 0.000 0.000 0.301 121 S C -0.984 173.665 174.600 0.080 0.000 1.092 121 S CA -0.808 57.444 58.200 0.086 0.000 1.048 121 S CB 1.486 64.567 63.200 -0.199 0.000 1.053 121 S HN 0.389 nan 8.310 nan 0.000 0.501 122 D N 0.845 121.165 120.400 -0.132 0.000 2.317 122 D HA 0.277 4.917 4.640 0.000 0.000 0.234 122 D C -0.921 175.117 176.300 -0.435 0.000 1.112 122 D CA -0.444 53.435 54.000 -0.201 0.000 0.840 122 D CB 0.343 41.113 40.800 -0.049 0.000 1.078 122 D HN 0.389 nan 8.370 nan 0.000 0.486 123 F N 2.272 122.181 119.950 -0.067 0.000 2.708 123 F HA 0.351 4.878 4.527 0.000 0.000 0.300 123 F C 1.512 177.292 175.800 -0.032 0.000 1.118 123 F CA 0.172 58.170 58.000 -0.003 0.000 1.307 123 F CB 0.455 39.494 39.000 0.065 0.000 0.986 123 F HN 0.610 nan 8.300 nan 0.000 0.522 124 G N 0.965 109.773 108.800 0.013 0.000 2.741 124 G HA2 -0.222 3.739 3.960 0.000 0.000 0.222 124 G HA3 -0.222 3.739 3.960 0.000 0.000 0.222 124 G C -2.785 172.120 174.900 0.009 0.000 1.364 124 G CA -1.450 43.653 45.100 0.006 0.000 0.866 124 G HN 0.010 nan 8.290 nan 0.000 0.555 125 P HA 0.328 nan 4.420 nan 0.000 0.260 125 P C 0.968 178.291 177.300 0.038 0.000 1.185 125 P CA 1.025 64.135 63.100 0.017 0.000 0.763 125 P CB 0.619 32.326 31.700 0.012 0.000 0.776 126 A N 5.155 128.004 122.820 0.049 0.000 1.978 126 A HA -0.191 4.129 4.320 0.000 0.000 0.220 126 A C 2.125 179.736 177.584 0.045 0.000 1.170 126 A CA 2.010 54.093 52.037 0.076 0.000 0.636 126 A CB -1.356 17.707 19.000 0.105 0.000 0.810 126 A HN 0.529 nan 8.150 nan 0.000 0.448 127 A N -0.052 122.775 122.820 0.012 0.000 2.019 127 A HA -0.174 4.146 4.320 0.000 0.000 0.219 127 A C 1.613 179.192 177.584 -0.009 0.000 1.164 127 A CA 1.780 53.803 52.037 -0.023 0.000 0.644 127 A CB -0.505 18.476 19.000 -0.033 0.000 0.805 127 A HN 0.457 nan 8.150 nan 0.000 0.449 128 D N -0.350 120.058 120.400 0.013 0.000 2.264 128 D HA -0.053 4.587 4.640 0.000 0.000 0.208 128 D C 1.692 178.006 176.300 0.023 0.000 0.966 128 D CA 0.946 54.956 54.000 0.018 0.000 0.864 128 D CB -0.015 40.802 40.800 0.028 0.000 0.933 128 D HN 0.588 nan 8.370 nan 0.000 0.499 129 I N -2.144 118.447 120.570 0.035 0.000 3.196 129 I HA 0.047 4.217 4.170 0.000 0.000 0.248 129 I C -0.161 176.025 176.117 0.115 0.000 1.105 129 I CA 0.018 61.342 61.300 0.040 0.000 1.482 129 I CB 0.550 38.557 38.000 0.011 0.000 1.400 129 I HN -0.172 nan 8.210 nan 0.000 0.464 130 Y N 1.428 121.707 120.300 -0.035 0.000 2.314 130 Y HA 0.234 4.784 4.550 0.000 0.000 0.317 130 Y C -1.351 174.547 175.900 -0.004 0.000 1.234 130 Y CA -1.364 56.719 58.100 -0.028 0.000 1.111 130 Y CB 0.957 39.385 38.460 -0.054 0.000 1.283 130 Y HN 0.028 nan 8.280 nan 0.000 0.418 131 D N 8.529 128.714 120.400 -0.358 0.000 2.346 131 D HA 0.216 4.856 4.640 0.000 0.000 0.260 131 D C -1.753 174.429 176.300 -0.196 0.000 1.252 131 D CA -2.110 51.764 54.000 -0.210 0.000 0.895 131 D CB 1.632 42.313 40.800 -0.199 0.000 1.097 131 D HN 0.337 nan 8.370 nan 0.000 0.489 132 P HA -0.107 nan 4.420 nan 0.000 0.222 132 P C 0.940 178.323 177.300 0.137 0.000 1.147 132 P CA 0.769 64.006 63.100 0.228 0.000 0.790 132 P CB 0.087 31.924 31.700 0.229 0.000 0.780 133 A N 0.089 122.937 122.820 0.047 0.000 2.070 133 A HA -0.224 4.096 4.320 0.000 0.000 0.220 133 A C 2.394 179.988 177.584 0.016 0.000 1.159 133 A CA 1.615 53.672 52.037 0.034 0.000 0.656 133 A CB -1.200 17.804 19.000 0.008 0.000 0.800 133 A HN 0.133 nan 8.150 nan 0.000 0.453 134 Q N 0.140 119.912 119.800 -0.045 0.000 2.181 134 Q HA -0.129 4.212 4.340 0.000 0.000 0.205 134 Q C 1.677 177.720 176.000 0.073 0.000 0.980 134 Q CA 2.139 57.911 55.803 -0.052 0.000 0.862 134 Q CB -0.654 27.930 28.738 -0.258 0.000 0.905 134 Q HN 0.371 nan 8.270 nan 0.000 0.429 135 V N 0.009 120.013 119.914 0.150 0.000 2.407 135 V HA -0.189 3.931 4.120 0.000 0.000 0.248 135 V C 1.811 177.964 176.094 0.098 0.000 1.055 135 V CA 1.588 63.977 62.300 0.148 0.000 1.049 135 V CB -0.352 31.564 31.823 0.155 0.000 0.662 135 V HN 0.393 nan 8.190 nan 0.000 0.455 136 L N -0.198 121.075 121.223 0.084 0.000 2.857 136 L HA 0.257 4.597 4.340 0.000 0.000 0.249 136 L C 0.836 177.739 176.870 0.055 0.000 1.172 136 L CA -0.169 54.715 54.840 0.074 0.000 0.980 136 L CB -0.136 41.970 42.059 0.078 0.000 1.299 136 L HN 0.308 nan 8.230 nan 0.000 0.535 137 N N 2.840 121.565 118.700 0.042 0.000 2.411 137 N HA -0.015 4.725 4.740 0.000 0.000 0.261 137 N C -1.558 173.970 175.510 0.029 0.000 1.248 137 N CA -0.758 52.308 53.050 0.026 0.000 0.885 137 N CB 1.464 39.958 38.487 0.011 0.000 1.062 137 N HN -0.002 nan 8.380 nan 0.000 0.471 138 P HA -0.041 nan 4.420 nan 0.000 0.223 138 P C -0.006 177.307 177.300 0.022 0.000 1.151 138 P CA 1.011 64.127 63.100 0.027 0.000 0.787 138 P CB 0.534 32.248 31.700 0.023 0.000 0.788 139 D N -0.945 119.465 120.400 0.017 0.000 2.338 139 D HA -0.003 4.637 4.640 0.000 0.000 0.208 139 D C 1.544 177.853 176.300 0.015 0.000 0.997 139 D CA 1.479 55.487 54.000 0.014 0.000 0.880 139 D CB -0.064 40.741 40.800 0.009 0.000 0.980 139 D HN 0.288 nan 8.370 nan 0.000 0.509 140 T N -3.219 111.345 114.554 0.016 0.000 3.087 140 T HA 0.387 4.738 4.350 0.000 0.000 0.283 140 T C 1.053 175.769 174.700 0.027 0.000 0.956 140 T CA -0.083 62.028 62.100 0.017 0.000 0.894 140 T CB 0.793 69.665 68.868 0.008 0.000 1.160 140 T HN 0.013 nan 8.240 nan 0.000 0.532 141 G N 1.429 110.249 108.800 0.034 0.000 2.714 141 G HA2 0.529 4.490 3.960 0.000 0.000 0.197 141 G HA3 0.529 4.490 3.960 0.000 0.000 0.197 141 G C 0.815 175.744 174.900 0.049 0.000 1.449 141 G CA -0.699 44.431 45.100 0.050 0.000 1.065 141 G HN 0.257 nan 8.290 nan 0.000 0.575 142 L N 0.455 121.712 121.223 0.057 0.000 2.127 142 L HA -0.113 4.227 4.340 0.000 0.000 0.211 142 L C 3.333 180.226 176.870 0.038 0.000 1.089 142 L CA 1.250 56.120 54.840 0.051 0.000 0.757 142 L CB -0.400 41.699 42.059 0.067 0.000 0.899 142 L HN 0.525 nan 8.230 nan 0.000 0.434 143 A N 0.283 123.127 122.820 0.040 0.000 1.940 143 A HA -0.278 4.042 4.320 0.000 0.000 0.219 143 A C 2.055 179.655 177.584 0.027 0.000 1.176 143 A CA 2.292 54.347 52.037 0.030 0.000 0.631 143 A CB -0.693 18.326 19.000 0.032 0.000 0.814 143 A HN 0.495 nan 8.150 nan 0.000 0.446 144 N N -0.328 118.389 118.700 0.029 0.000 2.270 144 N HA -0.096 4.645 4.740 0.000 0.000 0.181 144 N C 1.427 176.958 175.510 0.036 0.000 1.016 144 N CA 1.422 54.489 53.050 0.029 0.000 0.870 144 N CB -0.252 38.250 38.487 0.025 0.000 0.979 144 N HN 0.144 nan 8.380 nan 0.000 0.431 145 V N 0.946 120.880 119.914 0.034 0.000 2.287 145 V HA -0.244 3.876 4.120 0.000 0.000 0.248 145 V C 2.286 178.422 176.094 0.070 0.000 1.053 145 V CA 1.530 63.857 62.300 0.044 0.000 1.027 145 V CB -0.622 31.218 31.823 0.028 0.000 0.646 145 V HN 0.358 nan 8.190 nan 0.000 0.447 146 L N -0.001 121.237 121.223 0.026 0.000 2.093 146 L HA -0.114 4.226 4.340 0.000 0.000 0.208 146 L C 2.608 179.524 176.870 0.077 0.000 1.085 146 L CA 1.444 56.287 54.840 0.004 0.000 0.755 146 L CB -0.709 41.321 42.059 -0.050 0.000 0.904 146 L HN 0.363 nan 8.230 nan 0.000 0.435 147 A N -0.681 122.174 122.820 0.058 0.000 2.121 147 A HA -0.094 4.226 4.320 0.000 0.000 0.218 147 A C 1.488 179.114 177.584 0.069 0.000 1.154 147 A CA 1.116 53.186 52.037 0.055 0.000 0.679 147 A CB -0.270 18.750 19.000 0.034 0.000 0.795 147 A HN 0.444 nan 8.150 nan 0.000 0.458 148 N N -1.139 117.613 118.700 0.088 0.000 2.338 148 N HA 0.167 4.907 4.740 0.000 0.000 0.251 148 N C -1.146 174.432 175.510 0.112 0.000 1.199 148 N CA -0.129 52.965 53.050 0.074 0.000 0.879 148 N CB 0.385 38.899 38.487 0.044 0.000 1.159 148 N HN 0.402 nan 8.380 nan 0.000 0.514 149 F N 2.290 122.227 119.950 -0.021 0.000 2.313 149 F HA 0.529 5.056 4.527 0.000 0.000 0.369 149 F C 0.100 175.883 175.800 -0.028 0.000 1.109 149 F CA -0.943 57.041 58.000 -0.027 0.000 1.132 149 F CB 0.357 39.341 39.000 -0.026 0.000 1.291 149 F HN -0.060 nan 8.300 nan 0.000 0.496 150 A N 3.851 126.479 122.820 -0.320 0.000 2.282 150 A HA 0.498 4.818 4.320 0.000 0.000 0.319 150 A C 0.187 177.553 177.584 -0.363 0.000 1.121 150 A CA -0.331 51.558 52.037 -0.247 0.000 0.836 150 A CB 0.319 19.227 19.000 -0.154 0.000 1.146 150 A HN 0.802 nan 8.150 nan 0.000 0.494 151 D N -1.304 118.971 120.400 -0.209 0.000 2.870 151 D HA -0.159 4.481 4.640 0.000 0.000 0.228 151 D C 0.412 176.593 176.300 -0.199 0.000 1.147 151 D CA 1.320 55.212 54.000 -0.180 0.000 0.757 151 D CB -1.890 38.803 40.800 -0.179 0.000 1.091 151 D HN 1.121 nan 8.370 nan 0.000 0.429 152 A N 0.570 123.291 122.820 -0.165 0.000 2.548 152 A HA 0.241 4.561 4.320 0.000 0.000 0.247 152 A C 0.682 178.262 177.584 -0.006 0.000 1.067 152 A CA 0.675 52.695 52.037 -0.027 0.000 0.757 152 A CB 0.442 19.558 19.000 0.193 0.000 0.996 152 A HN 0.228 nan 8.150 nan 0.000 0.504 153 K N 2.470 122.871 120.400 0.003 0.000 2.507 153 K HA 0.568 4.889 4.320 0.000 0.000 0.251 153 K C -0.463 176.131 176.600 -0.010 0.000 0.943 153 K CA -0.479 55.801 56.287 -0.012 0.000 0.794 153 K CB 1.672 34.151 32.500 -0.034 0.000 1.188 153 K HN 0.886 nan 8.250 nan 0.000 0.428 154 A N 3.638 126.449 122.820 -0.015 0.000 2.492 154 A HA 0.116 4.437 4.320 0.000 0.000 0.254 154 A C 0.389 177.953 177.584 -0.033 0.000 1.091 154 A CA 0.094 52.114 52.037 -0.028 0.000 0.768 154 A CB 0.243 19.231 19.000 -0.021 0.000 1.028 154 A HN 0.896 nan 8.150 nan 0.000 0.498 155 E N 1.752 121.921 120.200 -0.053 0.000 2.330 155 E HA 0.253 4.604 4.350 0.000 0.000 0.200 155 E C 0.954 177.539 176.600 -0.024 0.000 0.922 155 E CA 1.079 57.453 56.400 -0.044 0.000 0.935 155 E CB 0.818 30.478 29.700 -0.067 0.000 0.917 155 E HN 0.893 nan 8.360 nan 0.000 0.491 156 G N 0.418 109.203 108.800 -0.025 0.000 2.427 156 G HA2 0.439 4.399 3.960 0.000 0.000 0.306 156 G HA3 0.439 4.399 3.960 0.000 0.000 0.306 156 G C -1.532 173.388 174.900 0.033 0.000 1.280 156 G CA -0.885 44.222 45.100 0.012 0.000 0.837 156 G HN -0.030 nan 8.290 nan 0.000 0.482 157 R N 0.370 120.912 120.500 0.071 0.000 2.532 157 R HA 0.550 4.890 4.340 0.000 0.000 0.297 157 R C -1.834 174.552 176.300 0.144 0.000 0.984 157 R CA -0.611 55.549 56.100 0.100 0.000 0.884 157 R CB 1.680 32.023 30.300 0.072 0.000 1.182 157 R HN 0.509 nan 8.270 nan 0.000 0.442 158 D N 2.230 122.757 120.400 0.211 0.000 2.619 158 D HA 0.200 4.840 4.640 0.000 0.000 0.241 158 D C -0.872 175.513 176.300 0.142 0.000 1.087 158 D CA -0.422 53.697 54.000 0.198 0.000 0.851 158 D CB 2.544 43.520 40.800 0.293 0.000 1.474 158 D HN 0.380 nan 8.370 nan 0.000 0.478 159 T N 1.935 116.540 114.554 0.085 0.000 2.729 159 T HA 0.408 4.758 4.350 0.000 0.000 0.296 159 T C 0.437 175.152 174.700 0.026 0.000 0.928 159 T CA -0.109 62.026 62.100 0.058 0.000 1.045 159 T CB 0.108 69.002 68.868 0.044 0.000 0.902 159 T HN 0.169 nan 8.240 nan 0.000 0.500 160 I N 4.002 124.588 120.570 0.027 0.000 2.418 160 I HA 0.286 4.456 4.170 0.000 0.000 0.287 160 I C -0.030 176.102 176.117 0.025 0.000 1.008 160 I CA -0.927 60.364 61.300 -0.015 0.000 1.104 160 I CB 1.459 39.422 38.000 -0.063 0.000 1.264 160 I HN 0.535 nan 8.210 nan 0.000 0.438 161 N N 5.053 123.755 118.700 0.003 0.000 2.727 161 N HA -0.202 4.538 4.740 0.000 0.000 0.249 161 N C 0.870 176.402 175.510 0.036 0.000 1.048 161 N CA 1.375 54.432 53.050 0.012 0.000 0.714 161 N CB -0.916 37.578 38.487 0.012 0.000 0.959 161 N HN 1.181 nan 8.380 nan 0.000 0.544 162 G N -1.335 107.484 108.800 0.032 0.000 2.179 162 G HA2 -0.318 3.642 3.960 0.000 0.000 0.260 162 G HA3 -0.318 3.642 3.960 0.000 0.000 0.260 162 G C -0.193 174.736 174.900 0.049 0.000 0.977 162 G CA 0.624 45.745 45.100 0.035 0.000 0.641 162 G HN 0.564 nan 8.290 nan 0.000 0.533 163 Q N -0.233 119.607 119.800 0.066 0.000 2.365 163 Q HA 0.467 4.807 4.340 0.000 0.000 0.269 163 Q C -0.414 175.632 176.000 0.077 0.000 1.061 163 Q CA -0.840 55.007 55.803 0.073 0.000 0.816 163 Q CB 1.338 30.137 28.738 0.101 0.000 1.325 163 Q HN 0.396 nan 8.270 nan 0.000 0.446 164 N N 1.288 120.029 118.700 0.068 0.000 2.483 164 N HA 0.140 4.880 4.740 0.000 0.000 0.264 164 N C -0.680 174.891 175.510 0.103 0.000 1.197 164 N CA 0.403 53.501 53.050 0.079 0.000 0.927 164 N CB 0.648 39.173 38.487 0.063 0.000 1.065 164 N HN 0.512 nan 8.380 nan 0.000 0.461 165 T N -0.851 113.788 114.554 0.141 0.000 2.906 165 T HA 0.514 4.864 4.350 0.000 0.000 0.295 165 T C -0.522 174.283 174.700 0.175 0.000 1.061 165 T CA -0.942 61.267 62.100 0.182 0.000 1.000 165 T CB 1.160 70.196 68.868 0.280 0.000 1.103 165 T HN 0.063 nan 8.240 nan 0.000 0.486 166 I N 2.012 122.656 120.570 0.124 0.000 2.315 166 I HA 0.403 4.573 4.170 0.000 0.000 0.291 166 I C 0.684 176.781 176.117 -0.033 0.000 1.006 166 I CA -0.723 60.608 61.300 0.051 0.000 1.265 166 I CB 1.189 39.198 38.000 0.015 0.000 1.387 166 I HN 0.774 nan 8.210 nan 0.000 0.475 167 R N 6.983 127.405 120.500 -0.130 0.000 2.267 167 R HA 0.582 4.923 4.340 0.000 0.000 0.319 167 R C -1.074 175.030 176.300 -0.326 0.000 1.067 167 R CA -0.214 55.591 56.100 -0.491 0.000 0.936 167 R CB 0.554 30.586 30.300 -0.446 0.000 1.006 167 R HN 0.563 nan 8.270 nan 0.000 0.452 168 I N 3.775 124.131 120.570 -0.358 0.000 2.499 168 I HA 0.175 4.345 4.170 0.000 0.000 0.288 168 I C -0.127 175.985 176.117 -0.008 0.000 1.048 168 I CA -0.716 60.513 61.300 -0.118 0.000 1.062 168 I CB 2.222 40.201 38.000 -0.036 0.000 1.238 168 I HN 0.680 nan 8.210 nan 0.000 0.426 169 S N 4.001 119.711 115.700 0.016 0.000 2.646 169 S HA 0.951 5.421 4.470 0.000 0.000 0.276 169 S C -0.034 174.542 174.600 -0.040 0.000 1.222 169 S CA -0.374 57.837 58.200 0.018 0.000 1.014 169 S CB 2.114 65.283 63.200 -0.052 0.000 0.991 169 S HN 0.975 nan 8.310 nan 0.000 0.533 170 G N 0.668 109.319 108.800 -0.248 0.000 2.428 170 G HA2 0.531 4.491 3.960 0.000 0.000 0.304 170 G HA3 0.531 4.491 3.960 0.000 0.000 0.304 170 G C -2.221 172.356 174.900 -0.538 0.000 1.303 170 G CA -1.071 43.552 45.100 -0.795 0.000 0.825 170 G HN 0.713 nan 8.290 nan 0.000 0.484 171 K N -0.193 119.863 120.400 -0.573 0.000 2.443 171 K HA 0.633 4.953 4.320 0.000 0.000 0.252 171 K C -1.019 175.450 176.600 -0.218 0.000 0.933 171 K CA -0.729 55.395 56.287 -0.272 0.000 0.792 171 K CB 3.027 35.423 32.500 -0.173 0.000 1.185 171 K HN 0.299 nan 8.250 nan 0.000 0.425 172 V N 2.291 122.162 119.914 -0.071 0.000 2.481 172 V HA 0.170 4.290 4.120 0.000 0.000 0.286 172 V C 0.336 176.413 176.094 -0.029 0.000 1.042 172 V CA -0.733 61.566 62.300 -0.001 0.000 0.928 172 V CB 1.470 33.321 31.823 0.048 0.000 0.986 172 V HN 0.978 nan 8.190 nan 0.000 0.462 173 S N 4.011 119.701 115.700 -0.016 0.000 2.563 173 S HA 0.212 4.682 4.470 0.000 0.000 0.284 173 S C 1.384 175.972 174.600 -0.020 0.000 1.331 173 S CA 0.140 58.330 58.200 -0.016 0.000 1.047 173 S CB 1.106 64.303 63.200 -0.006 0.000 0.859 173 S HN 1.167 nan 8.310 nan 0.000 0.514 174 A N 2.291 125.107 122.820 -0.008 0.000 1.972 174 A HA -0.109 4.212 4.320 0.000 0.000 0.219 174 A C 2.241 179.826 177.584 0.002 0.000 1.169 174 A CA 1.719 53.757 52.037 0.002 0.000 0.635 174 A CB -0.971 18.046 19.000 0.028 0.000 0.810 174 A HN 0.855 nan 8.150 nan 0.000 0.446 175 Q N -0.070 119.732 119.800 0.004 0.000 2.030 175 Q HA -0.056 4.284 4.340 0.000 0.000 0.204 175 Q C 2.380 178.382 176.000 0.003 0.000 0.986 175 Q CA 2.108 57.915 55.803 0.008 0.000 0.843 175 Q CB -0.732 28.011 28.738 0.008 0.000 0.904 175 Q HN 0.639 nan 8.270 nan 0.000 0.420 176 A N -0.108 122.710 122.820 -0.003 0.000 1.902 176 A HA -0.149 4.172 4.320 0.000 0.000 0.217 176 A C 2.347 179.917 177.584 -0.023 0.000 1.181 176 A CA 1.573 53.609 52.037 -0.003 0.000 0.623 176 A CB -0.857 18.147 19.000 0.007 0.000 0.818 176 A HN 0.223 nan 8.150 nan 0.000 0.443 177 V N 1.124 120.999 119.914 -0.065 0.000 2.295 177 V HA -0.273 3.847 4.120 0.000 0.000 0.246 177 V C 2.219 178.272 176.094 -0.068 0.000 1.049 177 V CA 2.188 64.400 62.300 -0.148 0.000 1.024 177 V CB -0.957 30.669 31.823 -0.329 0.000 0.648 177 V HN 0.564 nan 8.190 nan 0.000 0.447 178 N N -0.082 118.613 118.700 -0.007 0.000 2.309 178 N HA -0.178 4.562 4.740 0.000 0.000 0.182 178 N C 1.862 177.404 175.510 0.054 0.000 1.018 178 N CA 1.242 54.322 53.050 0.051 0.000 0.876 178 N CB -0.305 38.218 38.487 0.060 0.000 0.972 178 N HN 0.562 nan 8.380 nan 0.000 0.434 179 Q N 0.878 120.699 119.800 0.035 0.000 2.083 179 Q HA 0.114 4.454 4.340 0.000 0.000 0.198 179 Q C 1.855 177.893 176.000 0.062 0.000 0.969 179 Q CA 0.987 56.812 55.803 0.038 0.000 0.838 179 Q CB -0.175 28.577 28.738 0.022 0.000 0.900 179 Q HN 0.408 nan 8.270 nan 0.000 0.436 180 I N -0.867 119.743 120.570 0.068 0.000 2.852 180 I HA 0.183 4.353 4.170 0.000 0.000 0.264 180 I C -0.159 176.073 176.117 0.192 0.000 1.179 180 I CA 0.611 61.983 61.300 0.120 0.000 1.480 180 I CB 0.281 38.327 38.000 0.075 0.000 1.111 180 I HN 0.181 nan 8.210 nan 0.000 0.441 181 A N 0.607 123.503 122.820 0.127 0.000 3.127 181 A HA 0.465 4.785 4.320 0.000 0.000 0.319 181 A C -2.075 175.601 177.584 0.153 0.000 1.104 181 A CA -0.952 51.163 52.037 0.131 0.000 0.802 181 A CB -0.054 18.995 19.000 0.082 0.000 1.193 181 A HN 0.025 nan 8.150 nan 0.000 0.479 182 P HA -0.116 nan 4.420 nan 0.000 0.216 182 P C -1.439 175.929 177.300 0.113 0.000 1.150 182 P CA 1.537 64.711 63.100 0.124 0.000 0.843 182 P CB -0.543 31.223 31.700 0.109 0.000 0.787 183 P HA -0.164 nan 4.420 nan 0.000 0.218 183 P C 1.414 178.758 177.300 0.073 0.000 1.148 183 P CA 0.912 64.043 63.100 0.052 0.000 0.822 183 P CB -0.537 31.167 31.700 0.007 0.000 0.784 184 F N 0.499 120.445 119.950 -0.008 0.000 2.087 184 F HA -0.245 4.282 4.527 0.000 0.000 0.299 184 F C 0.805 176.606 175.800 0.001 0.000 1.100 184 F CA 1.703 59.701 58.000 -0.004 0.000 1.226 184 F CB -0.556 38.447 39.000 0.006 0.000 0.983 184 F HN -0.080 nan 8.300 nan 0.000 0.479 185 N N -0.574 118.274 118.700 0.247 0.000 2.726 185 N HA -0.199 4.541 4.740 0.000 0.000 0.253 185 N C -0.821 174.795 175.510 0.178 0.000 1.059 185 N CA 0.464 53.599 53.050 0.141 0.000 0.701 185 N CB -1.207 37.304 38.487 0.040 0.000 0.899 185 N HN 0.496 nan 8.380 nan 0.000 0.548 186 A N 0.048 123.046 122.820 0.296 0.000 2.388 186 A HA 0.561 4.881 4.320 0.000 0.000 0.257 186 A C 1.426 179.083 177.584 0.122 0.000 1.095 186 A CA 0.495 52.684 52.037 0.254 0.000 0.791 186 A CB 0.370 19.524 19.000 0.256 0.000 1.029 186 A HN 0.733 nan 8.150 nan 0.000 0.489 187 T N -1.608 113.001 114.554 0.092 0.000 3.003 187 T HA 0.312 4.662 4.350 0.000 0.000 0.261 187 T C 0.294 175.019 174.700 0.042 0.000 1.003 187 T CA 0.396 62.529 62.100 0.054 0.000 0.917 187 T CB -0.310 68.581 68.868 0.039 0.000 1.084 187 T HN 0.949 nan 8.240 nan 0.000 0.522 188 Q N -0.019 119.811 119.800 0.050 0.000 2.648 188 Q HA 0.595 4.935 4.340 0.000 0.000 0.300 188 Q C -3.371 172.648 176.000 0.031 0.000 0.954 188 Q CA -2.418 53.404 55.803 0.032 0.000 0.757 188 Q CB 0.456 29.209 28.738 0.025 0.000 1.482 188 Q HN -0.141 nan 8.270 nan 0.000 0.437 189 P HA 0.017 nan 4.420 nan 0.000 0.265 189 P C -0.981 176.324 177.300 0.008 0.000 1.187 189 P CA -0.025 63.071 63.100 -0.006 0.000 0.766 189 P CB 0.477 32.161 31.700 -0.028 0.000 0.820 190 V N 6.417 126.329 119.914 -0.004 0.000 2.350 190 V HA 0.258 4.378 4.120 0.000 0.000 0.276 190 V C -2.036 174.062 176.094 0.006 0.000 1.028 190 V CA -2.008 60.304 62.300 0.020 0.000 0.860 190 V CB 1.131 32.916 31.823 -0.063 0.000 0.990 190 V HN 0.513 nan 8.190 nan 0.000 0.453 191 P HA 0.378 nan 4.420 nan 0.000 0.266 191 P C -0.506 176.824 177.300 0.050 0.000 1.195 191 P CA 0.317 63.426 63.100 0.014 0.000 0.768 191 P CB 0.751 32.469 31.700 0.030 0.000 0.838 192 A N 2.129 124.983 122.820 0.056 0.000 2.606 192 A HA 0.786 5.106 4.320 0.000 0.000 0.293 192 A C -1.085 176.607 177.584 0.179 0.000 1.082 192 A CA -0.386 51.740 52.037 0.149 0.000 0.685 192 A CB 1.254 20.397 19.000 0.238 0.000 1.284 192 A HN 0.380 nan 8.150 nan 0.000 0.408 193 T N 0.946 115.577 114.554 0.129 0.000 2.881 193 T HA 0.642 4.992 4.350 0.000 0.000 0.290 193 T C -0.514 174.087 174.700 -0.164 0.000 1.000 193 T CA -0.275 61.768 62.100 -0.096 0.000 0.978 193 T CB 1.253 69.914 68.868 -0.345 0.000 0.997 193 T HN 1.722 nan 8.240 nan 0.000 0.443 194 V N -0.308 119.408 119.914 -0.330 0.000 2.864 194 V HA 0.771 4.891 4.120 0.000 0.000 0.314 194 V C -1.382 174.548 176.094 -0.273 0.000 1.073 194 V CA -1.046 61.127 62.300 -0.213 0.000 0.956 194 V CB 2.263 33.843 31.823 -0.405 0.000 1.023 194 V HN 0.909 nan 8.190 nan 0.000 0.435 195 W N 3.575 124.858 121.300 -0.029 0.000 2.471 195 W HA 0.728 5.388 4.660 0.000 0.000 0.318 195 W C -0.980 175.542 176.519 0.005 0.000 1.034 195 W CA -0.616 56.732 57.345 0.006 0.000 1.224 195 W CB 2.160 31.643 29.460 0.039 0.000 1.335 195 W HN 0.545 nan 8.180 nan 0.000 0.452 196 I N 2.358 123.025 120.570 0.163 0.000 2.509 196 I HA 0.133 4.303 4.170 0.000 0.000 0.293 196 I C 0.354 176.537 176.117 0.111 0.000 1.020 196 I CA -1.031 60.328 61.300 0.098 0.000 1.088 196 I CB 2.121 40.130 38.000 0.016 0.000 1.267 196 I HN 0.193 nan 8.210 nan 0.000 0.430 197 Q N 4.190 124.035 119.800 0.075 0.000 2.269 197 Q HA -0.098 4.242 4.340 0.000 0.000 0.300 197 Q C 0.893 176.974 176.000 0.136 0.000 1.070 197 Q CA 0.462 56.298 55.803 0.056 0.000 0.957 197 Q CB 0.748 29.436 28.738 -0.084 0.000 1.131 197 Q HN 0.565 nan 8.270 nan 0.000 0.377 198 E N 1.838 122.107 120.200 0.115 0.000 2.204 198 E HA -0.116 4.234 4.350 0.000 0.000 0.194 198 E C 0.344 177.051 176.600 0.179 0.000 0.989 198 E CA 1.207 57.690 56.400 0.139 0.000 0.824 198 E CB 0.469 30.221 29.700 0.088 0.000 0.756 198 E HN 0.727 nan 8.360 nan 0.000 0.477 199 T N -4.289 110.287 114.554 0.038 0.000 2.807 199 T HA 0.647 4.997 4.350 0.000 0.000 0.277 199 T C 0.958 175.434 174.700 -0.373 0.000 1.006 199 T CA -0.416 61.628 62.100 -0.095 0.000 1.006 199 T CB 1.431 70.271 68.868 -0.047 0.000 1.274 199 T HN 0.255 nan 8.240 nan 0.000 0.569 200 G N 1.004 109.593 108.800 -0.352 0.000 2.583 200 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 200 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 200 G C 0.294 174.868 174.900 -0.543 0.000 1.203 200 G CA 0.614 45.503 45.100 -0.351 0.000 0.987 200 G HN 0.806 nan 8.290 nan 0.000 0.554 201 D N 1.547 121.706 120.400 -0.401 0.000 2.363 201 D HA 0.113 4.754 4.640 0.000 0.000 0.220 201 D C 0.909 177.039 176.300 -0.283 0.000 0.994 201 D CA 1.041 54.851 54.000 -0.317 0.000 0.890 201 D CB -0.311 40.341 40.800 -0.246 0.000 0.906 201 D HN 0.597 nan 8.370 nan 0.000 0.530 202 H N 0.289 119.254 119.070 -0.175 0.000 2.692 202 H HA -0.148 4.408 4.556 0.000 0.000 0.316 202 H C 0.109 175.304 175.328 -0.222 0.000 1.176 202 H CA 0.501 56.454 56.048 -0.159 0.000 1.142 202 H CB -1.884 27.818 29.762 -0.100 0.000 1.475 202 H HN 0.315 nan 8.280 nan 0.000 0.423 203 Q N 0.305 119.900 119.800 -0.340 0.000 2.454 203 Q HA 0.180 4.520 4.340 0.000 0.000 0.247 203 Q C 0.972 176.847 176.000 -0.208 0.000 1.028 203 Q CA -0.676 54.831 55.803 -0.493 0.000 0.910 203 Q CB 1.135 29.014 28.738 -1.432 0.000 1.276 203 Q HN 0.329 nan 8.270 nan 0.000 0.489 204 L N 1.289 122.492 121.223 -0.033 0.000 2.433 204 L HA 0.132 4.472 4.340 0.000 0.000 0.275 204 L C 0.636 177.719 176.870 0.354 0.000 1.128 204 L CA 0.582 55.504 54.840 0.135 0.000 0.875 204 L CB 0.426 42.565 42.059 0.133 0.000 1.171 204 L HN 0.745 nan 8.230 nan 0.000 0.463 205 A N 4.533 127.553 122.820 0.333 0.000 1.943 205 A HA 0.136 4.456 4.320 0.000 0.000 0.213 205 A C 0.810 178.539 177.584 0.242 0.000 1.181 205 A CA 0.622 52.904 52.037 0.408 0.000 0.653 205 A CB -0.052 19.140 19.000 0.321 0.000 0.833 205 A HN 0.750 nan 8.150 nan 0.000 0.451 206 Q N -2.344 117.608 119.800 0.252 0.000 2.426 206 Q HA 0.593 4.933 4.340 0.000 0.000 0.278 206 Q C -1.915 174.309 176.000 0.374 0.000 1.007 206 Q CA -0.325 55.582 55.803 0.173 0.000 0.850 206 Q CB 1.902 30.538 28.738 -0.170 0.000 1.427 206 Q HN 0.537 nan 8.270 nan 0.000 0.391 207 A N 2.449 125.436 122.820 0.277 0.000 2.515 207 A HA 0.710 5.030 4.320 0.000 0.000 0.298 207 A C -1.793 175.964 177.584 0.288 0.000 1.059 207 A CA -0.489 51.724 52.037 0.294 0.000 0.698 207 A CB 2.363 21.443 19.000 0.134 0.000 1.289 207 A HN 0.616 nan 8.150 nan 0.000 0.404 208 Q N 1.321 121.313 119.800 0.321 0.000 2.305 208 Q HA 0.687 5.027 4.340 0.000 0.000 0.271 208 Q C -2.101 174.006 176.000 0.179 0.000 1.046 208 Q CA -0.546 55.412 55.803 0.258 0.000 0.798 208 Q CB 1.746 30.702 28.738 0.364 0.000 1.286 208 Q HN 0.740 nan 8.270 nan 0.000 0.435 209 L N 3.011 124.321 121.223 0.144 0.000 2.325 209 L HA 0.432 4.772 4.340 0.000 0.000 0.281 209 L C -0.813 176.202 176.870 0.242 0.000 1.004 209 L CA -0.899 54.001 54.840 0.099 0.000 0.823 209 L CB 1.686 43.682 42.059 -0.105 0.000 1.236 209 L HN 0.605 nan 8.230 nan 0.000 0.415 210 D N 2.705 123.241 120.400 0.227 0.000 2.359 210 D HA 0.143 4.783 4.640 0.000 0.000 0.230 210 D C 0.685 177.170 176.300 0.307 0.000 1.118 210 D CA -0.167 53.968 54.000 0.226 0.000 0.844 210 D CB 1.203 42.087 40.800 0.141 0.000 1.059 210 D HN 0.355 nan 8.370 nan 0.000 0.493 211 R N 2.244 122.891 120.500 0.245 0.000 2.317 211 R HA 0.305 4.645 4.340 0.000 0.000 0.208 211 R C 0.223 176.529 176.300 0.009 0.000 0.914 211 R CA 0.342 56.479 56.100 0.062 0.000 1.060 211 R CB 0.078 30.147 30.300 -0.385 0.000 1.015 211 R HN 0.608 nan 8.270 nan 0.000 0.498 212 G N -0.335 108.491 108.800 0.042 0.000 2.764 212 G HA2 -0.135 3.825 3.960 0.000 0.000 0.678 212 G HA3 -0.135 3.825 3.960 0.000 0.000 0.678 212 G C -0.090 174.818 174.900 0.012 0.000 1.341 212 G CA -0.464 44.649 45.100 0.022 0.000 0.836 212 G HN 0.507 nan 8.290 nan 0.000 0.632 213 S N -0.516 115.195 115.700 0.017 0.000 3.486 213 S HA 0.211 4.681 4.470 0.000 0.000 0.371 213 S C 2.481 177.090 174.600 0.016 0.000 1.001 213 S CA 1.715 59.923 58.200 0.014 0.000 1.164 213 S CB -1.416 61.787 63.200 0.004 0.000 0.911 213 S HN 3.188 nan 8.310 nan 0.000 0.472 214 G N -0.321 108.496 108.800 0.028 0.000 2.194 214 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 214 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 214 G C -0.279 174.638 174.900 0.029 0.000 0.987 214 G CA -0.028 45.092 45.100 0.032 0.000 0.635 214 G HN 1.033 nan 8.290 nan 0.000 0.520 215 N N 1.323 120.032 118.700 0.016 0.000 2.408 215 N HA 0.567 5.307 4.740 0.000 0.000 0.257 215 N C 0.050 175.580 175.510 0.033 0.000 1.064 215 N CA 0.626 53.676 53.050 0.001 0.000 0.952 215 N CB 1.470 39.932 38.487 -0.042 0.000 1.093 215 N HN 0.684 nan 8.380 nan 0.000 0.490 216 S N -0.003 115.731 115.700 0.057 0.000 2.596 216 S HA 0.611 5.082 4.470 0.000 0.000 0.270 216 S C -1.400 173.274 174.600 0.124 0.000 1.155 216 S CA -0.909 57.367 58.200 0.127 0.000 0.827 216 S CB 1.505 64.785 63.200 0.132 0.000 1.130 216 S HN 0.251 nan 8.310 nan 0.000 0.467 217 V N 1.239 121.262 119.914 0.181 0.000 2.540 217 V HA 0.703 4.823 4.120 0.000 0.000 0.302 217 V C -0.974 175.187 176.094 0.110 0.000 1.035 217 V CA -0.248 62.129 62.300 0.128 0.000 0.873 217 V CB 1.507 33.424 31.823 0.155 0.000 0.992 217 V HN 1.028 nan 8.190 nan 0.000 0.428 218 Q N 5.758 125.600 119.800 0.071 0.000 2.375 218 Q HA 0.666 5.006 4.340 0.000 0.000 0.271 218 Q C -1.430 174.588 176.000 0.030 0.000 1.074 218 Q CA -0.763 55.079 55.803 0.065 0.000 0.808 218 Q CB 2.291 31.054 28.738 0.040 0.000 1.327 218 Q HN 0.851 nan 8.270 nan 0.000 0.441 219 M N 2.388 122.008 119.600 0.035 0.000 2.327 219 M HA 0.482 4.962 4.480 0.000 0.000 0.298 219 M C -1.638 174.665 176.300 0.005 0.000 1.065 219 M CA -0.265 55.044 55.300 0.014 0.000 0.916 219 M CB 2.430 35.047 32.600 0.028 0.000 1.630 219 M HN 0.585 nan 8.290 nan 0.000 0.442 220 T N 5.418 119.957 114.554 -0.025 0.000 2.779 220 T HA 0.648 4.998 4.350 0.000 0.000 0.280 220 T C -0.860 173.818 174.700 -0.038 0.000 0.987 220 T CA -0.500 61.578 62.100 -0.037 0.000 0.966 220 T CB 1.088 69.911 68.868 -0.075 0.000 0.933 220 T HN 0.499 nan 8.240 nan 0.000 0.442 221 L N 3.105 124.315 121.223 -0.023 0.000 2.334 221 L HA 0.788 5.128 4.340 0.000 0.000 0.276 221 L C 0.386 176.967 176.870 -0.482 0.000 1.014 221 L CA -0.204 54.541 54.840 -0.158 0.000 0.815 221 L CB 1.934 44.003 42.059 0.017 0.000 1.268 221 L HN 0.868 nan 8.230 nan 0.000 0.428 222 S N -0.203 115.014 115.700 -0.804 0.000 2.656 222 S HA 0.615 5.085 4.470 0.000 0.000 0.273 222 S C -0.826 173.148 174.600 -1.043 0.000 1.168 222 S CA -1.113 56.365 58.200 -1.204 0.000 0.817 222 S CB 1.518 64.428 63.200 -0.483 0.000 1.146 222 S HN 0.547 nan 8.310 nan 0.000 0.475 223 K N 0.139 120.123 120.400 -0.694 0.000 3.096 223 K HA -0.117 4.203 4.320 0.000 0.000 0.266 223 K C -0.802 175.723 176.600 -0.124 0.000 1.043 223 K CA 0.822 56.972 56.287 -0.228 0.000 0.758 223 K CB -1.565 30.840 32.500 -0.160 0.000 1.260 223 K HN 0.623 nan 8.250 nan 0.000 0.481 224 W N 0.941 122.266 121.300 0.041 0.000 2.347 224 W HA 0.079 4.740 4.660 0.001 0.000 0.333 224 W C 1.408 177.946 176.519 0.031 0.000 1.383 224 W CA 1.474 58.842 57.345 0.039 0.000 1.283 224 W CB 0.229 29.707 29.460 0.031 0.000 1.253 224 W HN 0.688 nan 8.180 nan 0.000 0.563 225 G N 1.954 110.879 108.800 0.209 0.000 2.179 225 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 225 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 225 G C 0.303 175.258 174.900 0.090 0.000 0.977 225 G CA 0.244 45.426 45.100 0.137 0.000 0.641 225 G HN 0.669 nan 8.290 nan 0.000 0.533 226 E N 0.781 121.025 120.200 0.073 0.000 2.437 226 E HA 0.373 4.723 4.350 0.000 0.000 0.263 226 E C 0.208 176.832 176.600 0.040 0.000 1.030 226 E CA -0.028 56.399 56.400 0.044 0.000 0.934 226 E CB 0.598 30.311 29.700 0.021 0.000 0.943 226 E HN 0.418 nan 8.360 nan 0.000 0.444 227 K N 1.593 122.011 120.400 0.030 0.000 2.326 227 K HA 0.235 4.556 4.320 0.000 0.000 0.275 227 K C -0.771 175.844 176.600 0.025 0.000 1.018 227 K CA -0.505 55.798 56.287 0.028 0.000 0.962 227 K CB 1.230 33.742 32.500 0.020 0.000 0.953 227 K HN 0.291 nan 8.250 nan 0.000 0.475 228 V N 3.267 123.199 119.914 0.030 0.000 2.555 228 V HA 0.146 4.266 4.120 0.000 0.000 0.302 228 V C -0.515 175.592 176.094 0.022 0.000 1.038 228 V CA -0.985 61.332 62.300 0.029 0.000 0.887 228 V CB 1.671 33.520 31.823 0.043 0.000 0.991 228 V HN 0.634 nan 8.190 nan 0.000 0.434 229 Q N 3.791 123.592 119.800 0.001 0.000 2.372 229 Q HA 0.600 4.941 4.340 0.000 0.000 0.259 229 Q C -1.053 174.922 176.000 -0.042 0.000 0.993 229 Q CA -0.295 55.496 55.803 -0.019 0.000 0.854 229 Q CB 2.049 30.764 28.738 -0.037 0.000 1.231 229 Q HN 0.538 nan 8.270 nan 0.000 0.462 230 V N 2.105 122.001 119.914 -0.030 0.000 2.623 230 V HA 0.593 4.713 4.120 0.000 0.000 0.304 230 V C -0.013 175.937 176.094 -0.240 0.000 1.054 230 V CA -0.748 61.503 62.300 -0.081 0.000 0.882 230 V CB 2.013 33.880 31.823 0.074 0.000 1.002 230 V HN 0.862 nan 8.190 nan 0.000 0.424 231 T N 0.431 114.671 114.554 -0.524 0.000 2.907 231 T HA 0.576 4.926 4.350 0.000 0.000 0.290 231 T C -0.437 173.522 174.700 -1.235 0.000 1.066 231 T CA -0.954 60.564 62.100 -0.970 0.000 1.012 231 T CB 1.953 70.483 68.868 -0.563 0.000 1.184 231 T HN 0.613 nan 8.240 nan 0.000 0.522 232 K N 1.787 121.309 120.400 -1.463 0.000 2.472 232 K HA 0.211 4.531 4.320 0.000 0.000 0.280 232 K C -2.259 173.863 176.600 -0.796 0.000 1.028 232 K CA -1.113 54.621 56.287 -0.922 0.000 1.045 232 K CB -0.200 32.026 32.500 -0.457 0.000 0.902 232 K HN 0.332 nan 8.250 nan 0.000 0.478 233 P HA 0.119 nan 4.420 nan 0.000 0.272 233 P C -2.589 174.327 177.300 -0.639 0.000 1.230 233 P CA -1.236 61.239 63.100 -1.041 0.000 0.788 233 P CB -0.044 30.693 31.700 -1.606 0.000 0.949 234 P HA 0.049 nan 4.420 nan 0.000 0.270 234 P C -0.769 176.502 177.300 -0.048 0.000 1.242 234 P CA 0.172 63.164 63.100 -0.180 0.000 0.768 234 P CB 0.037 31.691 31.700 -0.077 0.000 0.820 235 V N 0.960 120.861 119.914 -0.022 0.000 2.715 235 V HA 0.666 4.786 4.120 0.000 0.000 0.310 235 V C 0.308 176.440 176.094 0.063 0.000 1.054 235 V CA -1.117 61.223 62.300 0.067 0.000 0.928 235 V CB 1.535 33.422 31.823 0.105 0.000 1.007 235 V HN 0.550 nan 8.190 nan 0.000 0.437 236 S N 3.079 118.820 115.700 0.068 0.000 2.569 236 S HA 0.182 4.652 4.470 0.000 0.000 0.274 236 S C 0.980 175.611 174.600 0.052 0.000 1.353 236 S CA -0.218 58.008 58.200 0.043 0.000 1.023 236 S CB 0.512 63.725 63.200 0.023 0.000 0.876 236 S HN 0.816 nan 8.310 nan 0.000 0.540 237 K N 0.470 120.893 120.400 0.037 0.000 2.074 237 K HA -0.115 4.205 4.320 0.000 0.000 0.209 237 K C 1.691 178.296 176.600 0.009 0.000 1.048 237 K CA 0.876 57.200 56.287 0.061 0.000 0.926 237 K CB -0.892 31.630 32.500 0.035 0.000 0.713 237 K HN 0.620 nan 8.250 nan 0.000 0.444 238 L N 2.652 123.812 121.223 -0.106 0.000 2.721 238 L HA -0.116 4.224 4.340 0.000 0.000 0.241 238 L C 0.625 177.179 176.870 -0.526 0.000 1.168 238 L CA 0.839 55.493 54.840 -0.309 0.000 0.866 238 L CB -1.613 40.343 42.059 -0.170 0.000 0.996 238 L HN 0.328 nan 8.230 nan 0.000 0.451 239 H N 0.000 119.084 119.070 0.023 0.000 2.539 239 H HA 0.000 4.556 4.556 0.000 0.000 0.296 239 H CA 0.000 56.068 56.048 0.033 0.000 1.023 239 H CB 0.000 29.783 29.762 0.034 0.000 1.292 239 H HN 0.000 nan 8.280 nan 0.000 0.496