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 3mh8_1_A DATA FIRST_RESID 36 DATA SEQUENCE GPLPDAKPLV EEATAQTKAL KSAHMVLTVN GKIPGLSLKT LSGDLTTNPT DATA SEQUENCE AATGNVKLTL GGSDIDADFV VFDGILYATL TPNQWSDFGP AADIYDPAQV DATA SEQUENCE LNPDTGLANV LANFADAKAE GRDTINGQNT IRISGKVSAQ AVNQIAPPFN DATA SEQUENCE ATQPVPATVW IQETGDHQLA QAQLDRGSGN SVQMTLSKWG EKVQVT 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 36 G C 0.000 174.908 174.900 0.013 0.000 0.946 36 G CA 0.000 45.109 45.100 0.015 0.000 0.502 37 P HA 0.623 nan 4.420 nan 0.000 0.279 37 P C -0.827 176.479 177.300 0.010 0.000 1.239 37 P CA -0.231 62.874 63.100 0.009 0.000 0.789 37 P CB 1.665 33.370 31.700 0.007 0.000 0.933 38 L N 4.061 125.288 121.223 0.007 0.000 2.334 38 L HA 0.390 4.741 4.340 0.019 0.000 0.277 38 L C -1.405 175.466 176.870 0.002 0.000 1.075 38 L CA -1.966 52.878 54.840 0.006 0.000 0.804 38 L CB 0.637 42.697 42.059 0.002 0.000 1.174 38 L HN 0.407 nan 8.230 nan 0.000 0.438 39 P HA 0.012 nan 4.420 nan 0.000 0.271 39 P C -1.005 176.288 177.300 -0.011 0.000 1.244 39 P CA -0.433 62.663 63.100 -0.006 0.000 0.793 39 P CB 0.524 32.220 31.700 -0.008 0.000 0.984 40 D N -0.486 119.904 120.400 -0.017 0.000 2.390 40 D HA 0.184 4.835 4.640 0.019 0.000 0.249 40 D C 1.065 177.354 176.300 -0.019 0.000 1.144 40 D CA -0.126 53.865 54.000 -0.016 0.000 0.880 40 D CB 1.267 42.056 40.800 -0.018 0.000 1.182 40 D HN 0.326 nan 8.370 nan 0.000 0.451 41 A N 5.145 127.961 122.820 -0.007 0.000 1.930 41 A HA -0.148 4.184 4.320 0.019 0.000 0.217 41 A C 2.011 179.598 177.584 0.006 0.000 1.175 41 A CA 1.426 53.465 52.037 0.003 0.000 0.627 41 A CB -0.390 18.628 19.000 0.030 0.000 0.815 41 A HN 0.716 nan 8.150 nan 0.000 0.443 42 K N -0.146 120.259 120.400 0.008 0.000 2.009 42 K HA -0.128 4.204 4.320 0.019 0.000 0.210 42 K C -0.963 175.629 176.600 -0.013 0.000 1.049 42 K CA 1.750 58.044 56.287 0.012 0.000 0.929 42 K CB -0.955 31.548 32.500 0.006 0.000 0.714 42 K HN 0.302 nan 8.250 nan 0.000 0.440 43 P HA -0.149 nan 4.420 nan 0.000 0.217 43 P C 1.344 178.586 177.300 -0.096 0.000 1.150 43 P CA 0.786 63.850 63.100 -0.060 0.000 0.832 43 P CB 0.017 31.678 31.700 -0.066 0.000 0.787 44 L N -0.506 120.657 121.223 -0.099 0.000 2.056 44 L HA -0.105 4.246 4.340 0.019 0.000 0.207 44 L C 2.221 179.030 176.870 -0.101 0.000 1.078 44 L CA 1.766 56.524 54.840 -0.136 0.000 0.749 44 L CB -1.264 40.737 42.059 -0.097 0.000 0.901 44 L HN -0.186 nan 8.230 nan 0.000 0.433 45 V N -0.352 119.524 119.914 -0.063 0.000 2.343 45 V HA -0.293 3.838 4.120 0.019 0.000 0.247 45 V C 2.479 178.546 176.094 -0.046 0.000 1.051 45 V CA 1.932 64.196 62.300 -0.059 0.000 1.036 45 V CB -0.583 31.238 31.823 -0.003 0.000 0.654 45 V HN 0.490 nan 8.190 nan 0.000 0.451 46 E N -0.341 119.838 120.200 -0.036 0.000 2.110 46 E HA -0.265 4.096 4.350 0.019 0.000 0.193 46 E C 2.223 178.797 176.600 -0.044 0.000 0.988 46 E CA 1.345 57.728 56.400 -0.029 0.000 0.804 46 E CB -0.072 29.612 29.700 -0.026 0.000 0.745 46 E HN 0.580 nan 8.360 nan 0.000 0.458 47 E N 0.980 121.135 120.200 -0.074 0.000 2.047 47 E HA -0.130 4.232 4.350 0.019 0.000 0.191 47 E C 1.893 178.467 176.600 -0.045 0.000 0.987 47 E CA 1.379 57.733 56.400 -0.078 0.000 0.799 47 E CB -0.286 29.311 29.700 -0.172 0.000 0.752 47 E HN 0.205 nan 8.360 nan 0.000 0.449 48 A N -0.237 122.554 122.820 -0.050 0.000 1.948 48 A HA -0.236 4.095 4.320 0.019 0.000 0.220 48 A C 2.426 179.992 177.584 -0.031 0.000 1.177 48 A CA 2.325 54.339 52.037 -0.038 0.000 0.636 48 A CB -1.208 17.762 19.000 -0.051 0.000 0.815 48 A HN 0.403 nan 8.150 nan 0.000 0.449 49 T N 0.211 114.747 114.554 -0.029 0.000 2.708 49 T HA -0.023 4.338 4.350 0.019 0.000 0.266 49 T C 2.269 176.965 174.700 -0.006 0.000 1.037 49 T CA 1.707 63.799 62.100 -0.014 0.000 1.146 49 T CB -0.529 68.335 68.868 -0.007 0.000 0.865 49 T HN 0.635 nan 8.240 nan 0.000 0.435 50 A N 1.607 124.421 122.820 -0.010 0.000 1.883 50 A HA -0.170 4.162 4.320 0.019 0.000 0.217 50 A C 2.394 179.976 177.584 -0.004 0.000 1.186 50 A CA 1.326 53.360 52.037 -0.005 0.000 0.624 50 A CB -0.635 18.360 19.000 -0.008 0.000 0.822 50 A HN 0.359 nan 8.150 nan 0.000 0.444 51 Q N -0.603 119.189 119.800 -0.014 0.000 2.135 51 Q HA -0.137 4.214 4.340 0.019 0.000 0.204 51 Q C 2.193 178.185 176.000 -0.014 0.000 0.981 51 Q CA 2.054 57.841 55.803 -0.027 0.000 0.856 51 Q CB -0.905 27.795 28.738 -0.062 0.000 0.902 51 Q HN 0.693 nan 8.270 nan 0.000 0.425 52 T N 1.142 115.696 114.554 -0.001 0.000 2.821 52 T HA -0.078 4.284 4.350 0.019 0.000 0.267 52 T C 1.742 176.468 174.700 0.044 0.000 1.046 52 T CA 0.996 63.117 62.100 0.035 0.000 1.139 52 T CB -0.009 68.882 68.868 0.040 0.000 0.871 52 T HN 0.255 nan 8.240 nan 0.000 0.454 53 K N 1.103 121.520 120.400 0.028 0.000 2.209 53 K HA 0.070 4.402 4.320 0.019 0.000 0.204 53 K C 2.235 178.854 176.600 0.031 0.000 1.048 53 K CA 1.038 57.342 56.287 0.028 0.000 0.940 53 K CB -0.097 32.414 32.500 0.018 0.000 0.729 53 K HN 0.268 nan 8.250 nan 0.000 0.451 54 A N 0.814 123.651 122.820 0.030 0.000 2.251 54 A HA 0.111 4.443 4.320 0.019 0.000 0.209 54 A C 0.667 178.282 177.584 0.052 0.000 1.187 54 A CA -0.045 52.012 52.037 0.033 0.000 0.823 54 A CB -0.089 18.924 19.000 0.022 0.000 0.846 54 A HN 0.100 nan 8.150 nan 0.000 0.486 55 L N 0.203 121.469 121.223 0.071 0.000 2.453 55 L HA 0.088 4.439 4.340 0.019 0.000 0.272 55 L C 1.549 178.475 176.870 0.094 0.000 1.182 55 L CA 0.008 54.914 54.840 0.110 0.000 0.858 55 L CB 0.967 43.123 42.059 0.162 0.000 1.120 55 L HN 0.390 nan 8.230 nan 0.000 0.474 56 K N 1.398 121.856 120.400 0.097 0.000 2.287 56 K HA 0.074 4.406 4.320 0.019 0.000 0.199 56 K C 0.291 176.940 176.600 0.081 0.000 1.061 56 K CA 0.467 56.800 56.287 0.077 0.000 0.976 56 K CB 0.603 33.143 32.500 0.066 0.000 0.898 56 K HN 0.722 nan 8.250 nan 0.000 0.492 57 S N -0.827 114.932 115.700 0.098 0.000 2.570 57 S HA 0.805 5.287 4.470 0.019 0.000 0.270 57 S C -1.299 173.345 174.600 0.072 0.000 1.149 57 S CA -0.563 57.684 58.200 0.079 0.000 0.837 57 S CB 2.131 65.371 63.200 0.066 0.000 1.124 57 S HN 0.258 nan 8.310 nan 0.000 0.465 58 A N 1.097 123.929 122.820 0.020 0.000 2.583 58 A HA 0.637 4.969 4.320 0.019 0.000 0.292 58 A C -1.506 176.046 177.584 -0.055 0.000 1.045 58 A CA -0.709 51.282 52.037 -0.077 0.000 0.672 58 A CB 0.651 19.573 19.000 -0.129 0.000 1.283 58 A HN 1.083 nan 8.150 nan 0.000 0.419 59 H N 1.146 120.088 119.070 -0.213 0.000 2.487 59 H HA 0.770 5.337 4.556 0.019 0.000 0.333 59 H C -0.890 174.344 175.328 -0.156 0.000 1.114 59 H CA 0.106 56.062 56.048 -0.153 0.000 1.310 59 H CB 0.803 30.460 29.762 -0.176 0.000 1.462 59 H HN 0.625 nan 8.280 nan 0.000 0.516 60 M N 3.970 123.305 119.600 -0.442 0.000 2.501 60 M HA 0.320 4.811 4.480 0.019 0.000 0.293 60 M C -1.267 174.879 176.300 -0.257 0.000 1.192 60 M CA -0.977 54.185 55.300 -0.230 0.000 0.886 60 M CB 2.857 35.387 32.600 -0.117 0.000 1.710 60 M HN 0.156 nan 8.290 nan 0.000 0.457 61 V N 2.933 122.784 119.914 -0.105 0.000 2.588 61 V HA 0.679 4.811 4.120 0.019 0.000 0.304 61 V C -1.421 174.649 176.094 -0.040 0.000 1.042 61 V CA -0.705 61.560 62.300 -0.058 0.000 0.877 61 V CB 2.193 34.013 31.823 -0.005 0.000 0.996 61 V HN 0.711 nan 8.190 nan 0.000 0.425 62 L N 5.235 126.437 121.223 -0.034 0.000 2.410 62 L HA 0.940 5.291 4.340 0.019 0.000 0.270 62 L C -0.159 176.697 176.870 -0.024 0.000 0.983 62 L CA 0.290 55.111 54.840 -0.031 0.000 0.822 62 L CB 2.363 44.391 42.059 -0.052 0.000 1.285 62 L HN 0.878 nan 8.230 nan 0.000 0.409 63 T N 1.543 116.089 114.554 -0.013 0.000 2.906 63 T HA 0.816 5.178 4.350 0.019 0.000 0.295 63 T C -1.052 173.651 174.700 0.004 0.000 1.075 63 T CA -0.782 61.313 62.100 -0.008 0.000 1.005 63 T CB 1.695 70.560 68.868 -0.005 0.000 1.136 63 T HN 0.385 nan 8.240 nan 0.000 0.498 64 V N 2.656 122.570 119.914 -0.000 0.000 2.409 64 V HA 0.501 4.633 4.120 0.019 0.000 0.291 64 V C -0.610 175.489 176.094 0.007 0.000 1.020 64 V CA -0.969 61.336 62.300 0.008 0.000 0.848 64 V CB 1.462 33.279 31.823 -0.009 0.000 0.990 64 V HN 0.877 nan 8.190 nan 0.000 0.430 65 N N 3.182 121.893 118.700 0.019 0.000 2.498 65 N HA 0.688 5.440 4.740 0.019 0.000 0.287 65 N C 0.687 176.199 175.510 0.003 0.000 1.097 65 N CA 1.008 54.067 53.050 0.015 0.000 0.973 65 N CB 1.685 40.190 38.487 0.030 0.000 1.153 65 N HN 1.048 nan 8.380 nan 0.000 0.472 66 G N 1.607 110.405 108.800 -0.004 0.000 2.550 66 G HA2 -0.244 3.728 3.960 0.019 0.000 0.277 66 G HA3 -0.244 3.728 3.960 0.019 0.000 0.277 66 G C -0.902 173.982 174.900 -0.026 0.000 1.190 66 G CA 0.046 45.138 45.100 -0.013 0.000 0.971 66 G HN 0.541 nan 8.290 nan 0.000 0.559 67 K N -0.039 120.337 120.400 -0.040 0.000 2.507 67 K HA 0.623 4.955 4.320 0.019 0.000 0.251 67 K C -1.001 175.548 176.600 -0.085 0.000 0.943 67 K CA -0.539 55.716 56.287 -0.053 0.000 0.794 67 K CB 1.810 34.283 32.500 -0.045 0.000 1.188 67 K HN 0.473 nan 8.250 nan 0.000 0.428 68 I N 4.679 125.191 120.570 -0.098 0.000 2.359 68 I HA 0.208 4.390 4.170 0.019 0.000 0.284 68 I C -2.180 173.870 176.117 -0.111 0.000 1.018 68 I CA -2.151 59.059 61.300 -0.150 0.000 1.173 68 I CB 1.556 39.443 38.000 -0.190 0.000 1.326 68 I HN 0.160 nan 8.210 nan 0.000 0.462 69 P HA 0.080 nan 4.420 nan 0.000 0.258 69 P C 0.916 178.180 177.300 -0.060 0.000 1.187 69 P CA 0.721 63.778 63.100 -0.072 0.000 0.767 69 P CB 0.462 32.121 31.700 -0.068 0.000 0.770 70 G N 2.141 110.913 108.800 -0.046 0.000 2.213 70 G HA2 -0.218 3.753 3.960 0.019 0.000 0.226 70 G HA3 -0.218 3.753 3.960 0.019 0.000 0.226 70 G C -0.413 174.465 174.900 -0.036 0.000 0.992 70 G CA -0.268 44.812 45.100 -0.034 0.000 0.632 70 G HN 0.588 nan 8.290 nan 0.000 0.511 71 L N 2.324 123.518 121.223 -0.047 0.000 2.280 71 L HA 0.796 5.147 4.340 0.019 0.000 0.287 71 L C 1.291 178.129 176.870 -0.053 0.000 1.023 71 L CA 0.507 55.317 54.840 -0.050 0.000 0.819 71 L CB 1.501 43.530 42.059 -0.050 0.000 1.212 71 L HN 0.120 nan 8.230 nan 0.000 0.420 72 S N 4.245 119.911 115.700 -0.057 0.000 2.439 72 S HA 0.077 4.559 4.470 0.019 0.000 0.224 72 S C 0.821 175.386 174.600 -0.059 0.000 1.029 72 S CA -0.108 58.059 58.200 -0.055 0.000 0.946 72 S CB -0.382 62.784 63.200 -0.058 0.000 0.797 72 S HN 0.581 nan 8.310 nan 0.000 0.504 73 L N 2.276 123.455 121.223 -0.074 0.000 2.559 73 L HA -0.024 4.327 4.340 0.019 0.000 0.282 73 L C 0.901 177.737 176.870 -0.056 0.000 1.232 73 L CA 0.547 55.341 54.840 -0.077 0.000 0.885 73 L CB 0.579 42.575 42.059 -0.106 0.000 1.131 73 L HN 0.057 nan 8.230 nan 0.000 0.498 74 K N 1.769 122.142 120.400 -0.046 0.000 2.312 74 K HA 0.195 4.527 4.320 0.019 0.000 0.206 74 K C 0.045 176.629 176.600 -0.026 0.000 1.121 74 K CA 0.823 57.091 56.287 -0.031 0.000 0.923 74 K CB 0.661 33.147 32.500 -0.024 0.000 1.162 74 K HN 0.824 nan 8.250 nan 0.000 0.478 75 T N -0.948 113.592 114.554 -0.024 0.000 2.883 75 T HA 0.662 5.023 4.350 0.019 0.000 0.301 75 T C -1.326 173.368 174.700 -0.010 0.000 1.158 75 T CA -0.870 61.221 62.100 -0.015 0.000 1.007 75 T CB 1.885 70.751 68.868 -0.004 0.000 1.186 75 T HN 0.091 nan 8.240 nan 0.000 0.499 76 L N 0.862 122.084 121.223 -0.002 0.000 2.505 76 L HA 0.817 5.169 4.340 0.019 0.000 0.259 76 L C -1.367 175.525 176.870 0.037 0.000 0.952 76 L CA -0.333 54.528 54.840 0.034 0.000 0.840 76 L CB 2.150 44.200 42.059 -0.016 0.000 1.358 76 L HN 1.008 nan 8.230 nan 0.000 0.409 77 S N 2.439 118.188 115.700 0.082 0.000 2.575 77 S HA 0.976 5.458 4.470 0.019 0.000 0.278 77 S C -0.707 173.880 174.600 -0.022 0.000 1.139 77 S CA 0.327 58.522 58.200 -0.008 0.000 0.954 77 S CB 1.660 64.881 63.200 0.035 0.000 1.054 77 S HN 1.229 nan 8.310 nan 0.000 0.483 78 G N 2.225 110.880 108.800 -0.242 0.000 2.488 78 G HA2 0.485 4.457 3.960 0.019 0.000 0.301 78 G HA3 0.485 4.457 3.960 0.019 0.000 0.301 78 G C -2.442 172.289 174.900 -0.281 0.000 1.339 78 G CA -0.660 44.344 45.100 -0.161 0.000 0.803 78 G HN 0.597 nan 8.290 nan 0.000 0.482 79 D N -0.036 120.315 120.400 -0.081 0.000 2.649 79 D HA 0.520 5.171 4.640 0.019 0.000 0.249 79 D C -1.276 175.044 176.300 0.034 0.000 1.112 79 D CA -0.272 53.718 54.000 -0.016 0.000 0.850 79 D CB 2.909 43.737 40.800 0.047 0.000 1.399 79 D HN 0.316 nan 8.370 nan 0.000 0.503 80 L N 1.376 122.623 121.223 0.039 0.000 2.385 80 L HA 0.585 4.937 4.340 0.019 0.000 0.273 80 L C -0.733 176.176 176.870 0.066 0.000 0.990 80 L CA -0.017 54.866 54.840 0.072 0.000 0.821 80 L CB 2.113 44.216 42.059 0.074 0.000 1.279 80 L HN 0.332 nan 8.230 nan 0.000 0.412 81 T N 2.262 116.861 114.554 0.076 0.000 2.906 81 T HA 0.881 5.243 4.350 0.019 0.000 0.295 81 T C -0.731 174.009 174.700 0.066 0.000 1.075 81 T CA 0.236 62.377 62.100 0.068 0.000 1.005 81 T CB 1.321 70.228 68.868 0.066 0.000 1.136 81 T HN 0.932 nan 8.240 nan 0.000 0.498 82 T N 0.554 115.142 114.554 0.057 0.000 2.901 82 T HA 0.554 4.915 4.350 0.019 0.000 0.293 82 T C -0.051 174.671 174.700 0.036 0.000 1.084 82 T CA -0.731 61.396 62.100 0.045 0.000 1.008 82 T CB 1.126 70.020 68.868 0.043 0.000 1.170 82 T HN 0.739 nan 8.240 nan 0.000 0.509 83 N N 1.969 120.684 118.700 0.024 0.000 2.667 83 N HA -0.102 4.649 4.740 0.019 0.000 0.263 83 N C -2.452 173.070 175.510 0.020 0.000 1.038 83 N CA 0.561 53.621 53.050 0.017 0.000 0.749 83 N CB -0.751 37.748 38.487 0.019 0.000 0.892 83 N HN 0.750 nan 8.380 nan 0.000 0.546 84 P HA 0.319 nan 4.420 nan 0.000 0.285 84 P C -0.590 176.723 177.300 0.022 0.000 1.280 84 P CA -0.440 62.664 63.100 0.006 0.000 0.862 84 P CB 0.836 32.528 31.700 -0.013 0.000 1.153 85 T N 0.651 115.212 114.554 0.011 0.000 2.834 85 T HA 0.512 4.873 4.350 0.019 0.000 0.298 85 T C 0.062 174.800 174.700 0.062 0.000 0.966 85 T CA 0.374 62.495 62.100 0.034 0.000 1.141 85 T CB -0.107 68.773 68.868 0.019 0.000 0.905 85 T HN 0.643 nan 8.240 nan 0.000 0.535 86 A N 2.162 125.046 122.820 0.107 0.000 2.594 86 A HA 0.896 5.228 4.320 0.019 0.000 0.295 86 A C -1.100 176.581 177.584 0.162 0.000 1.071 86 A CA -0.785 51.352 52.037 0.168 0.000 0.685 86 A CB 1.595 20.726 19.000 0.218 0.000 1.285 86 A HN 1.125 nan 8.150 nan 0.000 0.405 87 A N 0.471 123.411 122.820 0.199 0.000 2.549 87 A HA 0.973 5.305 4.320 0.019 0.000 0.297 87 A C -0.444 177.218 177.584 0.129 0.000 1.061 87 A CA 0.083 52.245 52.037 0.208 0.000 0.690 87 A CB 1.485 20.691 19.000 0.343 0.000 1.287 87 A HN 2.307 nan 8.150 nan 0.000 0.402 88 T N -1.191 113.326 114.554 -0.062 0.000 2.923 88 T HA 0.933 5.295 4.350 0.019 0.000 0.311 88 T C -0.051 174.260 174.700 -0.650 0.000 1.183 88 T CA 0.007 61.889 62.100 -0.363 0.000 1.020 88 T CB 1.538 70.301 68.868 -0.174 0.000 1.165 88 T HN 2.506 nan 8.240 nan 0.000 0.482 89 G N 1.207 109.351 108.800 -1.093 0.000 2.336 89 G HA2 0.411 4.383 3.960 0.019 0.000 0.286 89 G HA3 0.411 4.383 3.960 0.019 0.000 0.286 89 G C -2.070 172.526 174.900 -0.507 0.000 1.269 89 G CA -0.687 43.983 45.100 -0.715 0.000 0.873 89 G HN 0.953 nan 8.290 nan 0.000 0.494 90 N N -1.090 117.606 118.700 -0.006 0.000 2.265 90 N HA 0.648 5.400 4.740 0.019 0.000 0.300 90 N C -1.706 174.000 175.510 0.327 0.000 1.148 90 N CA -0.362 52.792 53.050 0.173 0.000 0.772 90 N CB 2.547 41.076 38.487 0.069 0.000 1.434 90 N HN 0.961 nan 8.380 nan 0.000 0.481 91 V N 1.772 121.843 119.914 0.263 0.000 2.841 91 V HA 0.503 4.634 4.120 0.019 0.000 0.310 91 V C -1.183 174.943 176.094 0.054 0.000 1.090 91 V CA -0.787 61.590 62.300 0.129 0.000 0.930 91 V CB 1.901 33.748 31.823 0.041 0.000 1.014 91 V HN 0.753 nan 8.190 nan 0.000 0.425 92 K N 7.062 127.472 120.400 0.016 0.000 2.339 92 K HA 0.673 5.005 4.320 0.019 0.000 0.264 92 K C -1.337 175.248 176.600 -0.025 0.000 0.986 92 K CA -0.621 55.664 56.287 -0.003 0.000 0.866 92 K CB 1.273 33.772 32.500 -0.002 0.000 1.103 92 K HN 0.693 nan 8.250 nan 0.000 0.441 93 L N 0.809 122.012 121.223 -0.034 0.000 2.403 93 L HA 0.623 4.975 4.340 0.019 0.000 0.253 93 L C -0.940 175.905 176.870 -0.040 0.000 1.045 93 L CA -0.615 54.196 54.840 -0.048 0.000 0.845 93 L CB 0.756 42.771 42.059 -0.073 0.000 1.447 93 L HN 0.405 nan 8.230 nan 0.000 0.411 94 T N 2.790 117.319 114.554 -0.042 0.000 2.749 94 T HA 0.642 5.003 4.350 0.019 0.000 0.287 94 T C -0.305 174.373 174.700 -0.037 0.000 0.970 94 T CA 0.042 62.121 62.100 -0.033 0.000 0.980 94 T CB 0.895 69.745 68.868 -0.030 0.000 0.924 94 T HN 0.412 nan 8.240 nan 0.000 0.456 95 L N 3.625 124.831 121.223 -0.029 0.000 2.495 95 L HA 0.570 4.921 4.340 0.019 0.000 0.248 95 L C 0.752 177.614 176.870 -0.013 0.000 1.229 95 L CA 0.249 55.073 54.840 -0.027 0.000 0.942 95 L CB 0.295 42.335 42.059 -0.031 0.000 1.242 95 L HN 0.991 nan 8.230 nan 0.000 0.484 96 G N 1.350 110.142 108.800 -0.013 0.000 2.356 96 G HA2 0.108 4.079 3.960 0.019 0.000 0.233 96 G HA3 0.108 4.079 3.960 0.019 0.000 0.233 96 G C 0.893 175.788 174.900 -0.008 0.000 1.105 96 G CA 0.076 45.171 45.100 -0.007 0.000 0.861 96 G HN 1.418 nan 8.290 nan 0.000 0.493 97 G N -1.712 107.081 108.800 -0.011 0.000 2.180 97 G HA2 -0.023 3.949 3.960 0.019 0.000 0.263 97 G HA3 -0.023 3.949 3.960 0.019 0.000 0.263 97 G C 0.475 175.369 174.900 -0.010 0.000 0.989 97 G CA 1.087 46.180 45.100 -0.011 0.000 0.692 97 G HN 1.904 nan 8.290 nan 0.000 0.526 98 S N -0.145 115.549 115.700 -0.010 0.000 2.532 98 S HA 0.565 5.046 4.470 0.019 0.000 0.301 98 S C -0.749 173.843 174.600 -0.013 0.000 1.083 98 S CA -0.757 57.437 58.200 -0.010 0.000 1.025 98 S CB 1.943 65.139 63.200 -0.006 0.000 1.056 98 S HN 0.206 nan 8.310 nan 0.000 0.494 99 D N 1.975 122.368 120.400 -0.012 0.000 2.317 99 D HA 0.374 5.026 4.640 0.019 0.000 0.252 99 D C -0.520 175.773 176.300 -0.012 0.000 1.174 99 D CA -0.012 53.979 54.000 -0.014 0.000 0.866 99 D CB 0.395 41.188 40.800 -0.012 0.000 1.127 99 D HN 0.188 nan 8.370 nan 0.000 0.467 100 I N 2.561 123.122 120.570 -0.015 0.000 2.406 100 I HA 0.239 4.420 4.170 0.019 0.000 0.290 100 I C -0.057 176.054 176.117 -0.009 0.000 0.999 100 I CA -0.787 60.506 61.300 -0.012 0.000 1.124 100 I CB 1.553 39.544 38.000 -0.014 0.000 1.289 100 I HN 0.130 nan 8.210 nan 0.000 0.441 101 D N 5.661 126.057 120.400 -0.007 0.000 2.274 101 D HA 0.617 5.268 4.640 0.019 0.000 0.239 101 D C -0.215 176.083 176.300 -0.003 0.000 1.104 101 D CA 0.019 54.018 54.000 -0.001 0.000 0.840 101 D CB 2.334 43.131 40.800 -0.005 0.000 1.100 101 D HN 0.654 nan 8.370 nan 0.000 0.477 102 A N 2.657 125.490 122.820 0.022 0.000 2.401 102 A HA 0.499 4.831 4.320 0.019 0.000 0.310 102 A C -0.606 177.017 177.584 0.066 0.000 1.075 102 A CA -0.828 51.222 52.037 0.022 0.000 0.746 102 A CB 1.482 20.513 19.000 0.051 0.000 1.277 102 A HN 0.279 nan 8.150 nan 0.000 0.425 103 D N 0.567 120.955 120.400 -0.021 0.000 2.283 103 D HA 0.637 5.288 4.640 0.019 0.000 0.248 103 D C -0.549 175.899 176.300 0.246 0.000 1.072 103 D CA 0.564 54.580 54.000 0.026 0.000 0.929 103 D CB 0.965 41.704 40.800 -0.101 0.000 1.182 103 D HN 0.414 nan 8.370 nan 0.000 0.433 104 F N -0.943 119.182 119.950 0.291 0.000 2.613 104 F HA 0.781 5.319 4.527 0.018 0.000 0.314 104 F C -1.433 174.619 175.800 0.421 0.000 1.075 104 F CA -1.033 57.219 58.000 0.420 0.000 0.945 104 F CB 1.050 40.189 39.000 0.231 0.000 1.310 104 F HN 0.067 nan 8.300 nan 0.000 0.467 105 V N 2.384 122.642 119.914 0.574 0.000 2.808 105 V HA 0.593 4.725 4.120 0.019 0.000 0.308 105 V C -1.150 175.237 176.094 0.488 0.000 1.099 105 V CA -0.836 61.657 62.300 0.322 0.000 0.920 105 V CB 2.085 33.902 31.823 -0.009 0.000 1.014 105 V HN 0.823 nan 8.190 nan 0.000 0.425 106 V N 5.003 125.166 119.914 0.414 0.000 2.409 106 V HA 0.621 4.752 4.120 0.019 0.000 0.291 106 V C -0.933 175.382 176.094 0.367 0.000 1.020 106 V CA -0.485 62.026 62.300 0.351 0.000 0.848 106 V CB 1.414 33.399 31.823 0.269 0.000 0.990 106 V HN 0.705 nan 8.190 nan 0.000 0.430 107 F N 4.170 124.236 119.950 0.193 0.000 2.605 107 F HA 0.544 5.082 4.527 0.019 0.000 0.320 107 F C 0.069 175.947 175.800 0.131 0.000 1.159 107 F CA -0.595 57.485 58.000 0.134 0.000 0.999 107 F CB 1.683 40.738 39.000 0.092 0.000 1.258 107 F HN 0.614 nan 8.300 nan 0.000 0.464 108 D N 4.313 124.300 120.400 -0.689 0.000 2.870 108 D HA -0.144 4.507 4.640 0.019 0.000 0.228 108 D C 1.052 177.242 176.300 -0.184 0.000 1.147 108 D CA 2.280 55.969 54.000 -0.518 0.000 0.757 108 D CB -1.116 39.347 40.800 -0.561 0.000 1.091 108 D HN 1.648 nan 8.370 nan 0.000 0.429 109 G N -1.625 107.111 108.800 -0.107 0.000 2.199 109 G HA2 -0.273 3.698 3.960 0.019 0.000 0.254 109 G HA3 -0.273 3.698 3.960 0.019 0.000 0.254 109 G C 0.325 175.205 174.900 -0.033 0.000 0.982 109 G CA 0.371 45.438 45.100 -0.055 0.000 0.632 109 G HN 0.520 nan 8.290 nan 0.000 0.529 110 I N 0.723 121.281 120.570 -0.021 0.000 2.460 110 I HA 0.629 4.811 4.170 0.019 0.000 0.298 110 I C 0.120 176.152 176.117 -0.142 0.000 0.989 110 I CA -1.353 59.877 61.300 -0.116 0.000 1.173 110 I CB 1.449 39.315 38.000 -0.224 0.000 1.338 110 I HN 0.121 nan 8.210 nan 0.000 0.456 111 L N 7.326 128.448 121.223 -0.168 0.000 2.289 111 L HA 0.482 4.834 4.340 0.019 0.000 0.285 111 L C -1.425 175.400 176.870 -0.075 0.000 1.049 111 L CA 0.042 54.883 54.840 0.001 0.000 0.804 111 L CB 0.760 42.883 42.059 0.106 0.000 1.195 111 L HN 0.307 nan 8.230 nan 0.000 0.428 112 Y N 3.911 124.455 120.300 0.406 0.000 2.485 112 Y HA 0.861 5.423 4.550 0.019 0.000 0.345 112 Y C 0.084 176.443 175.900 0.764 0.000 0.998 112 Y CA -0.503 57.901 58.100 0.506 0.000 1.059 112 Y CB 2.158 40.783 38.460 0.275 0.000 1.234 112 Y HN 0.793 nan 8.280 nan 0.000 0.461 113 A N 0.321 123.747 122.820 1.010 0.000 2.604 113 A HA 0.618 4.949 4.320 0.019 0.000 0.295 113 A C -0.832 176.963 177.584 0.351 0.000 1.067 113 A CA -0.876 51.589 52.037 0.713 0.000 0.683 113 A CB 0.862 20.162 19.000 0.501 0.000 1.281 113 A HN 0.746 nan 8.150 nan 0.000 0.407 114 T N 1.272 115.745 114.554 -0.134 0.000 3.162 114 T HA 0.425 4.787 4.350 0.019 0.000 0.316 114 T C 0.951 175.608 174.700 -0.072 0.000 1.182 114 T CA -0.404 61.515 62.100 -0.300 0.000 1.015 114 T CB -0.486 67.990 68.868 -0.655 0.000 1.089 114 T HN 0.472 nan 8.240 nan 0.000 0.646 115 L N 2.332 123.594 121.223 0.064 0.000 2.141 115 L HA 0.071 4.422 4.340 0.019 0.000 0.209 115 L C 1.665 178.542 176.870 0.011 0.000 1.094 115 L CA 0.808 55.694 54.840 0.076 0.000 0.763 115 L CB -0.473 41.691 42.059 0.174 0.000 0.908 115 L HN 0.763 nan 8.230 nan 0.000 0.437 116 T N -3.455 111.087 114.554 -0.020 0.000 2.885 116 T HA 0.461 4.822 4.350 0.019 0.000 0.285 116 T C -2.659 171.984 174.700 -0.095 0.000 1.019 116 T CA -2.378 59.697 62.100 -0.043 0.000 1.010 116 T CB 1.743 70.597 68.868 -0.024 0.000 1.022 116 T HN -0.279 nan 8.240 nan 0.000 0.466 117 P HA 0.082 nan 4.420 nan 0.000 0.261 117 P C 0.568 177.782 177.300 -0.143 0.000 1.165 117 P CA 0.825 63.855 63.100 -0.115 0.000 0.759 117 P CB 0.017 31.674 31.700 -0.072 0.000 0.772 118 N N 0.541 119.113 118.700 -0.214 0.000 2.678 118 N HA -0.254 4.497 4.740 0.019 0.000 0.250 118 N C -0.408 174.976 175.510 -0.209 0.000 1.136 118 N CA 1.174 54.099 53.050 -0.208 0.000 0.757 118 N CB -1.067 37.369 38.487 -0.085 0.000 1.135 118 N HN 0.441 nan 8.380 nan 0.000 0.565 119 Q N -0.136 119.509 119.800 -0.259 0.000 2.381 119 Q HA 0.421 4.772 4.340 0.019 0.000 0.263 119 Q C -1.447 174.466 176.000 -0.144 0.000 1.030 119 Q CA -0.436 55.289 55.803 -0.130 0.000 0.772 119 Q CB 0.399 29.101 28.738 -0.059 0.000 1.232 119 Q HN 0.301 nan 8.270 nan 0.000 0.476 120 W N 2.518 123.839 121.300 0.036 0.000 2.311 120 W HA 0.452 5.123 4.660 0.019 0.000 0.310 120 W C 0.063 176.612 176.519 0.050 0.000 1.274 120 W CA -0.297 57.088 57.345 0.067 0.000 1.215 120 W CB 1.325 30.803 29.460 0.030 0.000 1.227 120 W HN 0.426 nan 8.180 nan 0.000 0.523 121 S N 2.185 118.054 115.700 0.281 0.000 2.537 121 S HA 0.157 4.639 4.470 0.019 0.000 0.301 121 S C -0.954 173.573 174.600 -0.122 0.000 1.092 121 S CA -0.793 57.373 58.200 -0.057 0.000 1.048 121 S CB 1.439 64.416 63.200 -0.372 0.000 1.053 121 S HN 0.399 nan 8.310 nan 0.000 0.501 122 D N 0.897 121.156 120.400 -0.236 0.000 2.280 122 D HA 0.289 4.940 4.640 0.019 0.000 0.236 122 D C -0.805 175.224 176.300 -0.451 0.000 1.082 122 D CA -0.556 53.311 54.000 -0.222 0.000 0.834 122 D CB 0.399 41.185 40.800 -0.024 0.000 1.100 122 D HN 0.370 nan 8.370 nan 0.000 0.486 123 F N 2.296 122.199 119.950 -0.078 0.000 2.647 123 F HA 0.366 4.905 4.527 0.020 0.000 0.300 123 F C 1.586 177.344 175.800 -0.070 0.000 1.106 123 F CA 0.305 58.282 58.000 -0.040 0.000 1.313 123 F CB 0.331 39.328 39.000 -0.006 0.000 1.007 123 F HN 0.628 nan 8.300 nan 0.000 0.536 124 G N 0.794 109.583 108.800 -0.018 0.000 2.741 124 G HA2 -0.210 3.762 3.960 0.019 0.000 0.222 124 G HA3 -0.210 3.762 3.960 0.019 0.000 0.222 124 G C -2.804 172.074 174.900 -0.037 0.000 1.364 124 G CA -1.468 43.615 45.100 -0.028 0.000 0.866 124 G HN -0.018 nan 8.290 nan 0.000 0.555 125 P HA 0.332 nan 4.420 nan 0.000 0.260 125 P C 0.981 178.275 177.300 -0.010 0.000 1.185 125 P CA 1.015 64.100 63.100 -0.025 0.000 0.763 125 P CB 0.643 32.331 31.700 -0.019 0.000 0.776 126 A N 5.211 128.026 122.820 -0.009 0.000 1.940 126 A HA -0.196 4.135 4.320 0.019 0.000 0.219 126 A C 2.116 179.698 177.584 -0.003 0.000 1.176 126 A CA 2.029 54.072 52.037 0.011 0.000 0.631 126 A CB -1.384 17.634 19.000 0.029 0.000 0.814 126 A HN 0.527 nan 8.150 nan 0.000 0.446 127 A N -0.298 122.506 122.820 -0.026 0.000 2.070 127 A HA -0.139 4.193 4.320 0.019 0.000 0.220 127 A C 1.476 179.040 177.584 -0.033 0.000 1.159 127 A CA 1.698 53.704 52.037 -0.052 0.000 0.656 127 A CB -0.418 18.548 19.000 -0.057 0.000 0.800 127 A HN 0.443 nan 8.150 nan 0.000 0.453 128 D N -0.925 119.469 120.400 -0.011 0.000 2.355 128 D HA 0.124 4.776 4.640 0.019 0.000 0.218 128 D C 1.422 177.730 176.300 0.013 0.000 1.004 128 D CA 0.571 54.572 54.000 0.001 0.000 0.880 128 D CB 0.173 40.978 40.800 0.007 0.000 0.911 128 D HN 0.570 nan 8.370 nan 0.000 0.528 129 I N -1.924 118.659 120.570 0.021 0.000 3.632 129 I HA 0.091 4.272 4.170 0.019 0.000 0.246 129 I C -0.412 175.773 176.117 0.114 0.000 1.125 129 I CA -0.180 61.142 61.300 0.037 0.000 1.519 129 I CB 0.857 38.860 38.000 0.005 0.000 1.555 129 I HN -0.225 nan 8.210 nan 0.000 0.452 130 Y N 1.142 121.411 120.300 -0.051 0.000 2.333 130 Y HA 0.260 4.821 4.550 0.019 0.000 0.319 130 Y C -1.385 174.493 175.900 -0.035 0.000 1.200 130 Y CA -1.333 56.741 58.100 -0.043 0.000 1.084 130 Y CB 1.104 39.529 38.460 -0.058 0.000 1.268 130 Y HN 0.012 nan 8.280 nan 0.000 0.422 131 D N 8.793 128.974 120.400 -0.364 0.000 2.342 131 D HA 0.173 4.824 4.640 0.019 0.000 0.260 131 D C -1.591 174.578 176.300 -0.217 0.000 1.278 131 D CA -2.091 51.769 54.000 -0.234 0.000 0.910 131 D CB 1.504 42.174 40.800 -0.216 0.000 1.079 131 D HN 0.367 nan 8.370 nan 0.000 0.496 132 P HA -0.180 nan 4.420 nan 0.000 0.217 132 P C 0.954 178.316 177.300 0.104 0.000 1.148 132 P CA 0.871 64.079 63.100 0.179 0.000 0.828 132 P CB 0.105 31.907 31.700 0.169 0.000 0.783 133 A N -0.156 122.681 122.820 0.028 0.000 2.178 133 A HA -0.200 4.131 4.320 0.019 0.000 0.218 133 A C 2.397 179.979 177.584 -0.003 0.000 1.157 133 A CA 1.490 53.539 52.037 0.020 0.000 0.689 133 A CB -1.198 17.803 19.000 0.001 0.000 0.787 133 A HN 0.170 nan 8.150 nan 0.000 0.465 134 Q N -0.159 119.601 119.800 -0.067 0.000 2.124 134 Q HA -0.122 4.229 4.340 0.019 0.000 0.202 134 Q C 1.682 177.708 176.000 0.043 0.000 0.977 134 Q CA 2.087 57.837 55.803 -0.088 0.000 0.850 134 Q CB -0.443 28.098 28.738 -0.328 0.000 0.901 134 Q HN 0.367 nan 8.270 nan 0.000 0.429 135 V N 0.150 120.139 119.914 0.124 0.000 2.490 135 V HA -0.176 3.956 4.120 0.019 0.000 0.250 135 V C 1.748 177.897 176.094 0.092 0.000 1.061 135 V CA 1.393 63.776 62.300 0.138 0.000 1.064 135 V CB -0.312 31.601 31.823 0.150 0.000 0.670 135 V HN 0.400 nan 8.190 nan 0.000 0.461 136 L N 0.043 121.312 121.223 0.076 0.000 2.769 136 L HA 0.256 4.607 4.340 0.019 0.000 0.240 136 L C 0.790 177.690 176.870 0.049 0.000 1.163 136 L CA -0.145 54.737 54.840 0.070 0.000 0.962 136 L CB -0.104 42.000 42.059 0.076 0.000 1.258 136 L HN 0.301 nan 8.230 nan 0.000 0.513 137 N N 2.429 121.149 118.700 0.035 0.000 2.452 137 N HA 0.037 4.789 4.740 0.019 0.000 0.266 137 N C -1.605 173.919 175.510 0.024 0.000 1.209 137 N CA -1.168 51.894 53.050 0.020 0.000 0.929 137 N CB 1.530 40.017 38.487 0.000 0.000 1.063 137 N HN -0.040 nan 8.380 nan 0.000 0.472 138 P HA -0.065 nan 4.420 nan 0.000 0.225 138 P C 0.003 177.314 177.300 0.018 0.000 1.148 138 P CA 1.111 64.225 63.100 0.023 0.000 0.779 138 P CB 0.551 32.263 31.700 0.020 0.000 0.780 139 D N -1.248 119.160 120.400 0.013 0.000 2.380 139 D HA 0.006 4.658 4.640 0.019 0.000 0.212 139 D C 1.478 177.785 176.300 0.011 0.000 1.021 139 D CA 1.378 55.384 54.000 0.010 0.000 0.884 139 D CB 0.238 41.041 40.800 0.005 0.000 1.001 139 D HN 0.301 nan 8.370 nan 0.000 0.506 140 T N -2.773 111.788 114.554 0.011 0.000 3.144 140 T HA 0.386 4.747 4.350 0.019 0.000 0.290 140 T C 0.864 175.579 174.700 0.025 0.000 0.966 140 T CA -0.183 61.925 62.100 0.013 0.000 0.907 140 T CB 0.932 69.800 68.868 0.000 0.000 1.152 140 T HN -0.001 nan 8.240 nan 0.000 0.532 141 G N 1.152 109.971 108.800 0.032 0.000 2.782 141 G HA2 0.563 4.534 3.960 0.019 0.000 0.201 141 G HA3 0.563 4.534 3.960 0.019 0.000 0.201 141 G C 0.781 175.710 174.900 0.049 0.000 1.374 141 G CA -0.808 44.322 45.100 0.050 0.000 1.039 141 G HN 0.240 nan 8.290 nan 0.000 0.576 142 L N 0.341 121.599 121.223 0.059 0.000 2.081 142 L HA -0.184 4.168 4.340 0.019 0.000 0.212 142 L C 3.296 180.189 176.870 0.038 0.000 1.080 142 L CA 1.530 56.402 54.840 0.052 0.000 0.754 142 L CB -0.431 41.670 42.059 0.071 0.000 0.893 142 L HN 0.533 nan 8.230 nan 0.000 0.433 143 A N -0.042 122.801 122.820 0.039 0.000 1.972 143 A HA -0.242 4.089 4.320 0.019 0.000 0.219 143 A C 2.055 179.654 177.584 0.025 0.000 1.169 143 A CA 2.093 54.147 52.037 0.028 0.000 0.635 143 A CB -0.612 18.404 19.000 0.028 0.000 0.810 143 A HN 0.475 nan 8.150 nan 0.000 0.446 144 N N -0.143 118.574 118.700 0.028 0.000 2.216 144 N HA -0.096 4.655 4.740 0.019 0.000 0.183 144 N C 1.458 176.991 175.510 0.037 0.000 1.017 144 N CA 1.481 54.548 53.050 0.029 0.000 0.861 144 N CB -0.262 38.240 38.487 0.025 0.000 0.986 144 N HN 0.144 nan 8.380 nan 0.000 0.428 145 V N 1.088 121.024 119.914 0.037 0.000 2.287 145 V HA -0.236 3.896 4.120 0.019 0.000 0.248 145 V C 2.365 178.506 176.094 0.079 0.000 1.053 145 V CA 1.437 63.768 62.300 0.051 0.000 1.027 145 V CB -0.639 31.205 31.823 0.035 0.000 0.646 145 V HN 0.344 nan 8.190 nan 0.000 0.447 146 L N 0.064 121.304 121.223 0.029 0.000 2.046 146 L HA -0.167 4.184 4.340 0.019 0.000 0.208 146 L C 2.656 179.572 176.870 0.076 0.000 1.077 146 L CA 1.672 56.514 54.840 0.003 0.000 0.747 146 L CB -0.759 41.273 42.059 -0.045 0.000 0.896 146 L HN 0.384 nan 8.230 nan 0.000 0.432 147 A N -0.718 122.135 122.820 0.056 0.000 2.121 147 A HA -0.118 4.214 4.320 0.019 0.000 0.218 147 A C 1.482 179.108 177.584 0.069 0.000 1.154 147 A CA 1.176 53.245 52.037 0.054 0.000 0.679 147 A CB -0.331 18.688 19.000 0.032 0.000 0.795 147 A HN 0.475 nan 8.150 nan 0.000 0.458 148 N N -1.122 117.631 118.700 0.088 0.000 2.328 148 N HA 0.165 4.916 4.740 0.019 0.000 0.247 148 N C -1.120 174.456 175.510 0.111 0.000 1.165 148 N CA -0.115 52.979 53.050 0.073 0.000 0.873 148 N CB 0.345 38.858 38.487 0.044 0.000 1.125 148 N HN 0.415 nan 8.380 nan 0.000 0.513 149 F N 2.249 122.186 119.950 -0.021 0.000 2.313 149 F HA 0.521 5.057 4.527 0.016 0.000 0.369 149 F C 0.061 175.845 175.800 -0.027 0.000 1.109 149 F CA -0.932 57.052 58.000 -0.026 0.000 1.132 149 F CB 0.360 39.345 39.000 -0.025 0.000 1.291 149 F HN -0.066 nan 8.300 nan 0.000 0.496 150 A N 3.780 126.396 122.820 -0.339 0.000 2.282 150 A HA 0.517 4.848 4.320 0.019 0.000 0.319 150 A C 0.146 177.518 177.584 -0.353 0.000 1.121 150 A CA -0.357 51.532 52.037 -0.247 0.000 0.836 150 A CB 0.320 19.227 19.000 -0.154 0.000 1.146 150 A HN 0.789 nan 8.150 nan 0.000 0.494 151 D N -1.314 118.969 120.400 -0.195 0.000 2.870 151 D HA -0.151 4.500 4.640 0.019 0.000 0.228 151 D C 0.367 176.569 176.300 -0.164 0.000 1.147 151 D CA 1.373 55.274 54.000 -0.164 0.000 0.757 151 D CB -1.862 38.835 40.800 -0.172 0.000 1.091 151 D HN 1.113 nan 8.370 nan 0.000 0.429 152 A N 0.596 123.352 122.820 -0.106 0.000 2.545 152 A HA 0.233 4.564 4.320 0.019 0.000 0.253 152 A C 0.703 178.305 177.584 0.030 0.000 1.074 152 A CA 0.661 52.727 52.037 0.049 0.000 0.760 152 A CB 0.469 19.599 19.000 0.217 0.000 1.005 152 A HN 0.164 nan 8.150 nan 0.000 0.506 153 K N 2.648 123.067 120.400 0.031 0.000 2.541 153 K HA 0.536 4.868 4.320 0.019 0.000 0.250 153 K C -0.476 176.124 176.600 -0.001 0.000 0.950 153 K CA -0.447 55.841 56.287 0.002 0.000 0.805 153 K CB 1.702 34.189 32.500 -0.023 0.000 1.166 153 K HN 0.847 nan 8.250 nan 0.000 0.430 154 A N 3.584 126.399 122.820 -0.008 0.000 2.492 154 A HA 0.109 4.440 4.320 0.019 0.000 0.254 154 A C 0.508 178.074 177.584 -0.031 0.000 1.091 154 A CA 0.224 52.247 52.037 -0.023 0.000 0.768 154 A CB 0.243 19.233 19.000 -0.016 0.000 1.028 154 A HN 0.855 nan 8.150 nan 0.000 0.498 155 E N 1.545 121.715 120.200 -0.051 0.000 2.364 155 E HA 0.272 4.633 4.350 0.019 0.000 0.203 155 E C 0.924 177.508 176.600 -0.027 0.000 0.888 155 E CA 1.073 57.446 56.400 -0.045 0.000 0.989 155 E CB 0.924 30.581 29.700 -0.072 0.000 0.985 155 E HN 0.933 nan 8.360 nan 0.000 0.499 156 G N 0.325 109.109 108.800 -0.027 0.000 2.340 156 G HA2 0.432 4.404 3.960 0.019 0.000 0.299 156 G HA3 0.432 4.404 3.960 0.019 0.000 0.299 156 G C -1.404 173.513 174.900 0.028 0.000 1.291 156 G CA -0.960 44.145 45.100 0.008 0.000 0.841 156 G HN -0.098 nan 8.290 nan 0.000 0.500 157 R N -0.001 120.537 120.500 0.063 0.000 2.637 157 R HA 0.659 5.011 4.340 0.019 0.000 0.291 157 R C -1.714 174.673 176.300 0.146 0.000 0.963 157 R CA -0.840 55.319 56.100 0.098 0.000 0.901 157 R CB 2.217 32.562 30.300 0.074 0.000 1.160 157 R HN 0.462 nan 8.270 nan 0.000 0.457 158 D N 0.608 121.132 120.400 0.207 0.000 2.859 158 D HA 0.181 4.832 4.640 0.019 0.000 0.223 158 D C -0.928 175.462 176.300 0.149 0.000 1.218 158 D CA -0.406 53.723 54.000 0.215 0.000 0.850 158 D CB 2.562 43.598 40.800 0.392 0.000 1.656 158 D HN 0.313 nan 8.370 nan 0.000 0.484 159 T N 1.810 116.412 114.554 0.080 0.000 2.794 159 T HA 0.376 4.737 4.350 0.019 0.000 0.296 159 T C 0.372 175.068 174.700 -0.007 0.000 0.949 159 T CA -0.325 61.801 62.100 0.043 0.000 1.101 159 T CB 0.491 69.375 68.868 0.026 0.000 0.905 159 T HN 0.162 nan 8.240 nan 0.000 0.516 160 I N 3.390 123.957 120.570 -0.005 0.000 2.418 160 I HA 0.301 4.482 4.170 0.019 0.000 0.287 160 I C 0.533 176.648 176.117 -0.003 0.000 1.008 160 I CA -0.785 60.481 61.300 -0.057 0.000 1.104 160 I CB 0.831 38.786 38.000 -0.074 0.000 1.264 160 I HN 0.805 nan 8.210 nan 0.000 0.438 161 N N 4.534 123.219 118.700 -0.026 0.000 2.714 161 N HA -0.227 4.525 4.740 0.019 0.000 0.252 161 N C 1.047 176.565 175.510 0.013 0.000 1.014 161 N CA 0.676 53.718 53.050 -0.013 0.000 0.735 161 N CB -0.653 37.824 38.487 -0.016 0.000 0.924 161 N HN 1.159 nan 8.380 nan 0.000 0.540 162 G N -1.040 107.766 108.800 0.011 0.000 2.155 162 G HA2 -0.354 3.618 3.960 0.019 0.000 0.257 162 G HA3 -0.354 3.618 3.960 0.019 0.000 0.257 162 G C -0.163 174.758 174.900 0.035 0.000 0.983 162 G CA 0.686 45.797 45.100 0.018 0.000 0.676 162 G HN 0.548 nan 8.290 nan 0.000 0.528 163 Q N -0.104 119.726 119.800 0.051 0.000 2.345 163 Q HA 0.400 4.752 4.340 0.019 0.000 0.268 163 Q C -0.525 175.513 176.000 0.063 0.000 1.054 163 Q CA -1.012 54.828 55.803 0.061 0.000 0.835 163 Q CB 1.142 29.934 28.738 0.091 0.000 1.339 163 Q HN 0.241 nan 8.270 nan 0.000 0.447 164 N N 2.158 120.891 118.700 0.056 0.000 2.470 164 N HA 0.151 4.903 4.740 0.019 0.000 0.268 164 N C -0.468 175.096 175.510 0.089 0.000 1.136 164 N CA 0.323 53.413 53.050 0.068 0.000 0.961 164 N CB 1.113 39.630 38.487 0.050 0.000 1.067 164 N HN 0.623 nan 8.380 nan 0.000 0.468 165 T N -1.340 113.292 114.554 0.131 0.000 2.906 165 T HA 0.529 4.890 4.350 0.019 0.000 0.295 165 T C -0.357 174.444 174.700 0.168 0.000 1.075 165 T CA -0.886 61.316 62.100 0.171 0.000 1.005 165 T CB 1.242 70.272 68.868 0.269 0.000 1.136 165 T HN 0.086 nan 8.240 nan 0.000 0.498 166 I N 2.006 122.650 120.570 0.123 0.000 2.315 166 I HA 0.412 4.593 4.170 0.019 0.000 0.291 166 I C 0.732 176.831 176.117 -0.030 0.000 1.006 166 I CA -0.734 60.597 61.300 0.052 0.000 1.265 166 I CB 1.067 39.079 38.000 0.019 0.000 1.387 166 I HN 0.786 nan 8.210 nan 0.000 0.475 167 R N 6.879 127.302 120.500 -0.128 0.000 2.340 167 R HA 0.587 4.939 4.340 0.019 0.000 0.300 167 R C -1.110 174.994 176.300 -0.327 0.000 1.069 167 R CA -0.149 55.654 56.100 -0.494 0.000 0.984 167 R CB 0.651 30.666 30.300 -0.474 0.000 1.003 167 R HN 0.592 nan 8.270 nan 0.000 0.459 168 I N 3.671 124.013 120.570 -0.380 0.000 2.512 168 I HA 0.145 4.326 4.170 0.019 0.000 0.287 168 I C -0.358 175.738 176.117 -0.035 0.000 1.069 168 I CA -0.637 60.579 61.300 -0.141 0.000 1.056 168 I CB 2.291 40.237 38.000 -0.089 0.000 1.229 168 I HN 0.736 nan 8.210 nan 0.000 0.429 169 S N 4.147 119.860 115.700 0.021 0.000 2.654 169 S HA 0.983 5.465 4.470 0.019 0.000 0.283 169 S C -0.096 174.514 174.600 0.016 0.000 1.180 169 S CA -0.255 57.969 58.200 0.041 0.000 1.021 169 S CB 2.350 65.525 63.200 -0.040 0.000 1.018 169 S HN 0.985 nan 8.310 nan 0.000 0.532 170 G N 0.721 109.400 108.800 -0.202 0.000 2.348 170 G HA2 0.497 4.469 3.960 0.019 0.000 0.296 170 G HA3 0.497 4.469 3.960 0.019 0.000 0.296 170 G C -2.245 172.311 174.900 -0.574 0.000 1.258 170 G CA -1.026 43.662 45.100 -0.687 0.000 0.868 170 G HN 0.745 nan 8.290 nan 0.000 0.488 171 K N -0.141 119.858 120.400 -0.669 0.000 2.507 171 K HA 0.611 4.943 4.320 0.019 0.000 0.251 171 K C -1.147 175.282 176.600 -0.284 0.000 0.943 171 K CA -0.725 55.364 56.287 -0.330 0.000 0.794 171 K CB 3.063 35.441 32.500 -0.202 0.000 1.188 171 K HN 0.329 nan 8.250 nan 0.000 0.428 172 V N 2.182 122.027 119.914 -0.114 0.000 2.481 172 V HA 0.169 4.301 4.120 0.019 0.000 0.286 172 V C 0.444 176.514 176.094 -0.040 0.000 1.042 172 V CA -0.683 61.603 62.300 -0.023 0.000 0.928 172 V CB 1.458 33.309 31.823 0.047 0.000 0.986 172 V HN 0.966 nan 8.190 nan 0.000 0.462 173 S N 3.955 119.641 115.700 -0.023 0.000 2.568 173 S HA 0.270 4.751 4.470 0.019 0.000 0.282 173 S C 1.372 175.961 174.600 -0.018 0.000 1.338 173 S CA 0.100 58.289 58.200 -0.019 0.000 1.045 173 S CB 1.193 64.389 63.200 -0.008 0.000 0.873 173 S HN 1.140 nan 8.310 nan 0.000 0.516 174 A N 1.878 124.695 122.820 -0.005 0.000 1.908 174 A HA -0.175 4.156 4.320 0.019 0.000 0.218 174 A C 2.320 179.908 177.584 0.007 0.000 1.181 174 A CA 1.866 53.907 52.037 0.008 0.000 0.627 174 A CB -1.169 17.848 19.000 0.029 0.000 0.818 174 A HN 0.982 nan 8.150 nan 0.000 0.445 175 Q N -0.729 119.076 119.800 0.008 0.000 2.084 175 Q HA -0.104 4.247 4.340 0.019 0.000 0.202 175 Q C 2.195 178.200 176.000 0.008 0.000 0.978 175 Q CA 1.606 57.416 55.803 0.012 0.000 0.844 175 Q CB -0.350 28.394 28.738 0.011 0.000 0.898 175 Q HN 0.620 nan 8.270 nan 0.000 0.426 176 A N -0.258 122.563 122.820 0.001 0.000 1.902 176 A HA -0.134 4.198 4.320 0.019 0.000 0.217 176 A C 2.204 179.779 177.584 -0.015 0.000 1.181 176 A CA 1.481 53.519 52.037 0.002 0.000 0.623 176 A CB -0.740 18.266 19.000 0.010 0.000 0.818 176 A HN 0.306 nan 8.150 nan 0.000 0.443 177 V N 1.092 120.974 119.914 -0.052 0.000 2.295 177 V HA -0.270 3.862 4.120 0.019 0.000 0.246 177 V C 2.230 178.293 176.094 -0.051 0.000 1.049 177 V CA 2.197 64.421 62.300 -0.127 0.000 1.024 177 V CB -0.949 30.705 31.823 -0.282 0.000 0.648 177 V HN 0.559 nan 8.190 nan 0.000 0.447 178 N N -0.187 118.518 118.700 0.008 0.000 2.289 178 N HA -0.161 4.590 4.740 0.019 0.000 0.184 178 N C 1.898 177.446 175.510 0.064 0.000 1.016 178 N CA 1.117 54.204 53.050 0.062 0.000 0.872 178 N CB -0.251 38.275 38.487 0.065 0.000 0.973 178 N HN 0.607 nan 8.380 nan 0.000 0.433 179 Q N 0.145 119.971 119.800 0.043 0.000 2.123 179 Q HA 0.073 4.425 4.340 0.019 0.000 0.199 179 Q C 1.978 178.021 176.000 0.072 0.000 0.966 179 Q CA 0.628 56.457 55.803 0.043 0.000 0.845 179 Q CB 0.191 28.944 28.738 0.024 0.000 0.907 179 Q HN 0.358 nan 8.270 nan 0.000 0.439 180 I N -0.799 119.820 120.570 0.081 0.000 2.852 180 I HA 0.033 4.215 4.170 0.019 0.000 0.264 180 I C 0.002 176.249 176.117 0.217 0.000 1.179 180 I CA 0.255 61.640 61.300 0.141 0.000 1.480 180 I CB 0.491 38.543 38.000 0.087 0.000 1.111 180 I HN -0.026 nan 8.210 nan 0.000 0.441 181 A N 0.618 123.523 122.820 0.142 0.000 3.156 181 A HA 0.456 4.787 4.320 0.019 0.000 0.311 181 A C -2.094 175.591 177.584 0.168 0.000 1.129 181 A CA -0.907 51.214 52.037 0.139 0.000 0.809 181 A CB -0.105 18.948 19.000 0.089 0.000 1.257 181 A HN 0.042 nan 8.150 nan 0.000 0.491 182 P HA -0.130 nan 4.420 nan 0.000 0.215 182 P C -1.520 175.858 177.300 0.129 0.000 1.157 182 P CA 1.723 64.904 63.100 0.135 0.000 0.874 182 P CB -0.587 31.186 31.700 0.122 0.000 0.790 183 P HA -0.107 nan 4.420 nan 0.000 0.228 183 P C 1.247 178.595 177.300 0.080 0.000 1.151 183 P CA 0.783 63.924 63.100 0.068 0.000 0.770 183 P CB -0.607 31.111 31.700 0.031 0.000 0.786 184 F N 0.706 120.661 119.950 0.008 0.000 2.171 184 F HA -0.125 4.413 4.527 0.019 0.000 0.300 184 F C 0.702 176.509 175.800 0.012 0.000 1.090 184 F CA 0.935 58.941 58.000 0.010 0.000 1.293 184 F CB -0.305 38.706 39.000 0.018 0.000 1.013 184 F HN -0.114 nan 8.300 nan 0.000 0.486 185 N N 0.312 119.145 118.700 0.222 0.000 2.725 185 N HA -0.203 4.549 4.740 0.019 0.000 0.251 185 N C -0.250 175.363 175.510 0.173 0.000 1.031 185 N CA 0.649 53.780 53.050 0.135 0.000 0.720 185 N CB -1.565 36.950 38.487 0.048 0.000 0.930 185 N HN 0.345 nan 8.380 nan 0.000 0.543 186 A N -0.101 122.890 122.820 0.284 0.000 2.498 186 A HA 0.327 4.659 4.320 0.019 0.000 0.239 186 A C 1.372 179.028 177.584 0.120 0.000 1.068 186 A CA 1.068 53.251 52.037 0.243 0.000 0.766 186 A CB 0.435 19.553 19.000 0.196 0.000 1.003 186 A HN 0.395 nan 8.150 nan 0.000 0.497 187 T N 0.260 114.870 114.554 0.094 0.000 3.058 187 T HA 0.306 4.667 4.350 0.019 0.000 0.278 187 T C 0.200 174.926 174.700 0.043 0.000 0.974 187 T CA 0.711 62.844 62.100 0.056 0.000 0.893 187 T CB -0.474 68.420 68.868 0.043 0.000 1.138 187 T HN 0.929 nan 8.240 nan 0.000 0.529 188 Q N 0.039 119.869 119.800 0.049 0.000 2.738 188 Q HA 0.531 4.882 4.340 0.019 0.000 0.301 188 Q C -3.247 172.769 176.000 0.027 0.000 0.901 188 Q CA -2.328 53.494 55.803 0.030 0.000 0.756 188 Q CB 0.317 29.072 28.738 0.028 0.000 1.463 188 Q HN -0.080 nan 8.270 nan 0.000 0.432 189 P HA 0.067 nan 4.420 nan 0.000 0.266 189 P C -0.877 176.422 177.300 -0.001 0.000 1.195 189 P CA -0.093 62.999 63.100 -0.014 0.000 0.768 189 P CB 0.498 32.176 31.700 -0.037 0.000 0.838 190 V N 6.142 126.047 119.914 -0.015 0.000 2.370 190 V HA 0.270 4.402 4.120 0.019 0.000 0.279 190 V C -2.054 174.035 176.094 -0.008 0.000 1.029 190 V CA -2.049 60.257 62.300 0.009 0.000 0.870 190 V CB 1.164 32.953 31.823 -0.057 0.000 0.984 190 V HN 0.510 nan 8.190 nan 0.000 0.451 191 P HA 0.371 nan 4.420 nan 0.000 0.266 191 P C -0.565 176.759 177.300 0.040 0.000 1.195 191 P CA 0.296 63.398 63.100 0.003 0.000 0.768 191 P CB 0.720 32.433 31.700 0.022 0.000 0.838 192 A N 2.126 124.975 122.820 0.048 0.000 2.606 192 A HA 0.781 5.112 4.320 0.019 0.000 0.293 192 A C -1.081 176.610 177.584 0.177 0.000 1.082 192 A CA -0.382 51.744 52.037 0.150 0.000 0.685 192 A CB 1.273 20.433 19.000 0.266 0.000 1.284 192 A HN 0.379 nan 8.150 nan 0.000 0.408 193 T N 1.056 115.684 114.554 0.124 0.000 2.881 193 T HA 0.626 4.988 4.350 0.019 0.000 0.290 193 T C -0.508 174.102 174.700 -0.151 0.000 1.000 193 T CA -0.282 61.759 62.100 -0.099 0.000 0.978 193 T CB 1.211 69.880 68.868 -0.332 0.000 0.997 193 T HN 1.690 nan 8.240 nan 0.000 0.443 194 V N -0.159 119.579 119.914 -0.293 0.000 2.864 194 V HA 0.766 4.897 4.120 0.019 0.000 0.314 194 V C -1.271 174.690 176.094 -0.222 0.000 1.073 194 V CA -1.042 61.156 62.300 -0.169 0.000 0.956 194 V CB 2.217 33.833 31.823 -0.345 0.000 1.023 194 V HN 0.897 nan 8.190 nan 0.000 0.435 195 W N 3.557 124.840 121.300 -0.028 0.000 2.471 195 W HA 0.720 5.386 4.660 0.011 0.000 0.318 195 W C -0.947 175.572 176.519 0.000 0.000 1.034 195 W CA -0.611 56.735 57.345 0.002 0.000 1.224 195 W CB 2.116 31.596 29.460 0.033 0.000 1.335 195 W HN 0.546 nan 8.180 nan 0.000 0.452 196 I N 2.362 123.031 120.570 0.164 0.000 2.509 196 I HA 0.130 4.311 4.170 0.019 0.000 0.293 196 I C 0.345 176.525 176.117 0.104 0.000 1.020 196 I CA -1.081 60.278 61.300 0.098 0.000 1.088 196 I CB 2.120 40.133 38.000 0.021 0.000 1.267 196 I HN 0.198 nan 8.210 nan 0.000 0.430 197 Q N 4.207 124.044 119.800 0.061 0.000 2.320 197 Q HA -0.119 4.233 4.340 0.019 0.000 0.311 197 Q C 1.000 177.056 176.000 0.093 0.000 1.083 197 Q CA 0.530 56.350 55.803 0.030 0.000 1.001 197 Q CB 0.672 29.344 28.738 -0.109 0.000 1.074 197 Q HN 0.557 nan 8.270 nan 0.000 0.379 198 E N 1.886 122.136 120.200 0.083 0.000 2.077 198 E HA -0.155 4.207 4.350 0.019 0.000 0.193 198 E C 0.560 177.236 176.600 0.125 0.000 0.989 198 E CA 1.482 57.950 56.400 0.113 0.000 0.800 198 E CB 0.419 30.164 29.700 0.074 0.000 0.746 198 E HN 0.758 nan 8.360 nan 0.000 0.452 199 T N -4.306 110.228 114.554 -0.034 0.000 2.762 199 T HA 0.630 4.991 4.350 0.019 0.000 0.272 199 T C 1.002 175.439 174.700 -0.438 0.000 0.982 199 T CA -0.341 61.659 62.100 -0.166 0.000 1.013 199 T CB 1.325 70.147 68.868 -0.076 0.000 1.309 199 T HN 0.320 nan 8.240 nan 0.000 0.572 200 G N 0.900 109.472 108.800 -0.380 0.000 2.591 200 G HA2 -0.277 3.695 3.960 0.019 0.000 0.298 200 G HA3 -0.277 3.695 3.960 0.019 0.000 0.298 200 G C 0.319 174.910 174.900 -0.515 0.000 1.195 200 G CA 0.587 45.480 45.100 -0.345 0.000 0.989 200 G HN 0.812 nan 8.290 nan 0.000 0.551 201 D N 1.706 121.875 120.400 -0.386 0.000 2.363 201 D HA 0.091 4.743 4.640 0.019 0.000 0.226 201 D C 0.825 176.971 176.300 -0.257 0.000 1.020 201 D CA 0.960 54.781 54.000 -0.299 0.000 0.892 201 D CB -0.337 40.298 40.800 -0.274 0.000 0.900 201 D HN 0.609 nan 8.370 nan 0.000 0.531 202 H N 0.513 119.480 119.070 -0.172 0.000 2.626 202 H HA -0.146 4.420 4.556 0.016 0.000 0.317 202 H C 0.153 175.349 175.328 -0.218 0.000 1.140 202 H CA 0.556 56.511 56.048 -0.156 0.000 1.134 202 H CB -1.743 27.958 29.762 -0.101 0.000 1.486 202 H HN 0.316 nan 8.280 nan 0.000 0.417 203 Q N 0.367 119.973 119.800 -0.323 0.000 2.417 203 Q HA 0.210 4.562 4.340 0.019 0.000 0.241 203 Q C 0.944 176.838 176.000 -0.176 0.000 1.008 203 Q CA -0.769 54.759 55.803 -0.458 0.000 0.901 203 Q CB 1.154 29.100 28.738 -1.320 0.000 1.259 203 Q HN 0.311 nan 8.270 nan 0.000 0.489 204 L N 1.275 122.481 121.223 -0.028 0.000 2.433 204 L HA 0.153 4.505 4.340 0.019 0.000 0.275 204 L C 0.592 177.650 176.870 0.314 0.000 1.128 204 L CA 0.572 55.485 54.840 0.121 0.000 0.875 204 L CB 0.380 42.510 42.059 0.117 0.000 1.171 204 L HN 0.750 nan 8.230 nan 0.000 0.463 205 A N 4.518 127.520 122.820 0.304 0.000 1.956 205 A HA 0.162 4.493 4.320 0.019 0.000 0.212 205 A C 0.798 178.519 177.584 0.229 0.000 1.188 205 A CA 0.523 52.786 52.037 0.378 0.000 0.675 205 A CB -0.029 19.144 19.000 0.289 0.000 0.845 205 A HN 0.734 nan 8.150 nan 0.000 0.455 206 Q N -2.300 117.645 119.800 0.241 0.000 2.426 206 Q HA 0.602 4.954 4.340 0.019 0.000 0.278 206 Q C -1.887 174.347 176.000 0.390 0.000 1.007 206 Q CA -0.334 55.578 55.803 0.182 0.000 0.850 206 Q CB 2.035 30.673 28.738 -0.167 0.000 1.427 206 Q HN 0.550 nan 8.270 nan 0.000 0.391 207 A N 2.460 125.455 122.820 0.292 0.000 2.486 207 A HA 0.704 5.036 4.320 0.019 0.000 0.300 207 A C -1.813 175.939 177.584 0.279 0.000 1.048 207 A CA -0.484 51.723 52.037 0.284 0.000 0.696 207 A CB 2.339 21.418 19.000 0.132 0.000 1.278 207 A HN 0.606 nan 8.150 nan 0.000 0.405 208 Q N 1.320 121.296 119.800 0.294 0.000 2.331 208 Q HA 0.708 5.059 4.340 0.019 0.000 0.272 208 Q C -2.131 173.969 176.000 0.166 0.000 1.062 208 Q CA -0.591 55.356 55.803 0.240 0.000 0.806 208 Q CB 1.828 30.763 28.738 0.329 0.000 1.312 208 Q HN 0.743 nan 8.270 nan 0.000 0.431 209 L N 2.773 124.079 121.223 0.138 0.000 2.356 209 L HA 0.462 4.813 4.340 0.019 0.000 0.277 209 L C -0.843 176.168 176.870 0.235 0.000 0.996 209 L CA -0.905 53.992 54.840 0.095 0.000 0.822 209 L CB 1.811 43.793 42.059 -0.128 0.000 1.256 209 L HN 0.586 nan 8.230 nan 0.000 0.413 210 D N 2.606 123.139 120.400 0.223 0.000 2.329 210 D HA 0.166 4.817 4.640 0.019 0.000 0.232 210 D C 0.375 176.852 176.300 0.295 0.000 1.088 210 D CA -0.303 53.829 54.000 0.220 0.000 0.835 210 D CB 1.521 42.402 40.800 0.135 0.000 1.078 210 D HN 0.389 nan 8.370 nan 0.000 0.495 211 R N 2.410 123.052 120.500 0.238 0.000 2.426 211 R HA 0.341 4.693 4.340 0.019 0.000 0.263 211 R C 0.396 176.709 176.300 0.022 0.000 0.961 211 R CA 0.316 56.471 56.100 0.091 0.000 1.086 211 R CB -0.266 29.844 30.300 -0.317 0.000 1.186 211 R HN 0.652 nan 8.270 nan 0.000 0.537 212 G N 0.285 109.116 108.800 0.051 0.000 2.721 212 G HA2 -0.168 3.804 3.960 0.019 0.000 0.686 212 G HA3 -0.168 3.804 3.960 0.019 0.000 0.686 212 G C -0.148 174.757 174.900 0.009 0.000 1.236 212 G CA -0.226 44.890 45.100 0.026 0.000 0.786 212 G HN 0.609 nan 8.290 nan 0.000 0.616 213 S N -0.552 115.155 115.700 0.012 0.000 3.820 213 S HA 0.185 4.666 4.470 0.019 0.000 0.628 213 S C 1.786 176.396 174.600 0.017 0.000 2.302 213 S CA 2.096 60.300 58.200 0.008 0.000 3.868 213 S CB -1.199 61.998 63.200 -0.004 0.000 0.241 213 S HN 2.841 nan 8.310 nan 0.000 0.946 214 G N 1.673 110.481 108.800 0.012 0.000 3.820 214 G HA2 0.476 4.448 3.960 0.019 0.000 0.293 214 G HA3 0.476 4.448 3.960 0.019 0.000 0.293 214 G C -0.275 174.635 174.900 0.017 0.000 1.152 214 G CA 0.038 45.151 45.100 0.021 0.000 0.921 214 G HN 0.724 nan 8.290 nan 0.000 0.544 215 N N 1.238 119.942 118.700 0.007 0.000 2.434 215 N HA 0.533 5.284 4.740 0.019 0.000 0.272 215 N C -0.385 175.139 175.510 0.025 0.000 1.040 215 N CA -0.167 52.877 53.050 -0.010 0.000 0.956 215 N CB 1.505 39.957 38.487 -0.058 0.000 1.108 215 N HN 0.274 nan 8.380 nan 0.000 0.481 216 S N 0.046 115.776 115.700 0.049 0.000 2.587 216 S HA 0.546 5.028 4.470 0.019 0.000 0.269 216 S C -1.344 173.335 174.600 0.131 0.000 1.154 216 S CA -0.895 57.382 58.200 0.128 0.000 0.824 216 S CB 1.174 64.451 63.200 0.128 0.000 1.118 216 S HN 0.133 nan 8.310 nan 0.000 0.462 217 V N 2.488 122.522 119.914 0.201 0.000 2.604 217 V HA 0.781 4.912 4.120 0.019 0.000 0.305 217 V C -1.024 175.144 176.094 0.122 0.000 1.043 217 V CA -0.499 61.889 62.300 0.148 0.000 0.888 217 V CB 1.674 33.611 31.823 0.191 0.000 0.995 217 V HN 1.001 nan 8.190 nan 0.000 0.429 218 Q N 4.688 124.536 119.800 0.079 0.000 2.345 218 Q HA 0.723 5.075 4.340 0.019 0.000 0.275 218 Q C -1.293 174.728 176.000 0.035 0.000 1.063 218 Q CA -0.802 55.046 55.803 0.076 0.000 0.819 218 Q CB 3.200 31.982 28.738 0.073 0.000 1.356 218 Q HN 0.782 nan 8.270 nan 0.000 0.418 219 M N 1.371 120.994 119.600 0.039 0.000 2.457 219 M HA 0.552 5.044 4.480 0.019 0.000 0.300 219 M C -1.537 174.768 176.300 0.009 0.000 1.141 219 M CA -0.171 55.138 55.300 0.014 0.000 0.901 219 M CB 2.697 35.310 32.600 0.022 0.000 1.687 219 M HN 0.702 nan 8.290 nan 0.000 0.449 220 T N 5.053 119.596 114.554 -0.018 0.000 2.807 220 T HA 0.643 5.005 4.350 0.019 0.000 0.279 220 T C -0.899 173.786 174.700 -0.025 0.000 0.993 220 T CA -0.521 61.564 62.100 -0.025 0.000 0.970 220 T CB 1.185 70.016 68.868 -0.063 0.000 0.950 220 T HN 0.515 nan 8.240 nan 0.000 0.441 221 L N 3.087 124.308 121.223 -0.002 0.000 2.325 221 L HA 0.779 5.130 4.340 0.019 0.000 0.278 221 L C 0.403 177.005 176.870 -0.447 0.000 1.023 221 L CA -0.241 54.524 54.840 -0.125 0.000 0.811 221 L CB 1.788 43.887 42.059 0.067 0.000 1.249 221 L HN 0.848 nan 8.230 nan 0.000 0.431 222 S N -0.119 115.107 115.700 -0.789 0.000 2.656 222 S HA 0.588 5.069 4.470 0.019 0.000 0.273 222 S C -0.642 173.322 174.600 -1.060 0.000 1.168 222 S CA -1.171 56.355 58.200 -1.122 0.000 0.817 222 S CB 1.559 64.488 63.200 -0.451 0.000 1.146 222 S HN 0.550 nan 8.310 nan 0.000 0.475 223 K N 0.097 120.056 120.400 -0.735 0.000 3.035 223 K HA -0.119 4.212 4.320 0.019 0.000 0.262 223 K C -0.743 175.759 176.600 -0.163 0.000 1.024 223 K CA 0.797 56.916 56.287 -0.281 0.000 0.748 223 K CB -1.433 30.955 32.500 -0.187 0.000 1.247 223 K HN 0.632 nan 8.250 nan 0.000 0.482 224 W N 0.990 122.312 121.300 0.038 0.000 2.476 224 W HA 0.014 4.685 4.660 0.017 0.000 0.338 224 W C 1.386 177.923 176.519 0.030 0.000 1.328 224 W CA 1.611 58.977 57.345 0.036 0.000 1.300 224 W CB -0.112 29.365 29.460 0.028 0.000 1.252 224 W HN 0.682 nan 8.180 nan 0.000 0.568 225 G N 1.804 110.718 108.800 0.191 0.000 2.175 225 G HA2 -0.305 3.667 3.960 0.019 0.000 0.244 225 G HA3 -0.305 3.667 3.960 0.019 0.000 0.244 225 G C 0.299 175.248 174.900 0.082 0.000 0.982 225 G CA 0.125 45.303 45.100 0.130 0.000 0.641 225 G HN 0.661 nan 8.290 nan 0.000 0.527 226 E N 0.843 121.079 120.200 0.061 0.000 2.437 226 E HA 0.355 4.716 4.350 0.019 0.000 0.263 226 E C -0.075 176.548 176.600 0.037 0.000 1.030 226 E CA -0.182 56.240 56.400 0.036 0.000 0.934 226 E CB 0.698 30.406 29.700 0.014 0.000 0.943 226 E HN 0.035 nan 8.360 nan 0.000 0.444 227 K N 2.247 122.664 120.400 0.029 0.000 2.339 227 K HA 0.184 4.515 4.320 0.019 0.000 0.286 227 K C -0.846 175.769 176.600 0.025 0.000 1.050 227 K CA -0.466 55.838 56.287 0.027 0.000 0.956 227 K CB 1.500 34.012 32.500 0.020 0.000 0.990 227 K HN 0.382 nan 8.250 nan 0.000 0.475 228 V N 5.023 124.956 119.914 0.032 0.000 2.370 228 V HA 0.018 4.150 4.120 0.019 0.000 0.279 228 V C 0.852 176.958 176.094 0.019 0.000 1.029 228 V CA -0.583 61.735 62.300 0.030 0.000 0.870 228 V CB 1.238 33.088 31.823 0.044 0.000 0.984 228 V HN 0.755 nan 8.190 nan 0.000 0.451 229 Q N 3.416 123.216 119.800 0.000 0.000 0.525 229 Q HA -0.202 4.150 4.340 0.019 0.000 0.922 229 Q C 0.839 176.818 176.000 -0.035 0.000 0.835 229 Q CA 2.775 58.564 55.803 -0.024 0.000 0.888 229 Q CB -0.203 28.509 28.738 -0.042 0.000 0.945 229 Q HN 1.082 nan 8.270 nan 0.000 0.185 230 V N -6.375 113.488 119.914 -0.085 0.000 5.308 230 V HA 0.279 4.410 4.120 0.019 0.000 0.871 230 V C -0.301 175.622 176.094 -0.285 0.000 2.476 230 V CA 0.186 62.395 62.300 -0.153 0.000 4.097 230 V CB -0.893 30.853 31.823 -0.127 0.000 0.799 230 V HN 1.134 nan 8.190 nan 0.000 0.647 231 T N 0.000 114.410 114.554 -0.239 0.000 3.816 231 T HA 0.000 4.361 4.350 0.019 0.000 0.228 231 T CA 0.000 61.905 62.100 -0.325 0.000 1.349 231 T CB 0.000 68.558 68.868 -0.517 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658