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 3mha_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 EKVQV 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 3.972 3.960 0.020 0.000 0.244 36 G C 0.000 174.907 174.900 0.012 0.000 0.946 36 G CA 0.000 45.109 45.100 0.014 0.000 0.502 37 P HA 0.588 nan 4.420 nan 0.000 0.274 37 P C -0.870 176.434 177.300 0.007 0.000 1.246 37 P CA -0.275 62.829 63.100 0.007 0.000 0.795 37 P CB 1.097 32.800 31.700 0.004 0.000 1.006 38 L N 1.784 123.009 121.223 0.003 0.000 2.322 38 L HA 0.398 4.750 4.340 0.020 0.000 0.279 38 L C -1.606 175.261 176.870 -0.005 0.000 1.036 38 L CA -2.002 52.839 54.840 0.001 0.000 0.807 38 L CB 1.149 43.206 42.059 -0.002 0.000 1.226 38 L HN 0.423 nan 8.230 nan 0.000 0.433 39 P HA 0.030 nan 4.420 nan 0.000 0.273 39 P C -1.044 176.242 177.300 -0.024 0.000 1.250 39 P CA -0.459 62.630 63.100 -0.019 0.000 0.793 39 P CB 0.575 32.257 31.700 -0.030 0.000 1.011 40 D N -0.303 120.079 120.400 -0.029 0.000 2.390 40 D HA 0.165 4.817 4.640 0.020 0.000 0.249 40 D C 1.093 177.374 176.300 -0.032 0.000 1.144 40 D CA -0.077 53.907 54.000 -0.027 0.000 0.880 40 D CB 1.150 41.934 40.800 -0.026 0.000 1.182 40 D HN 0.327 nan 8.370 nan 0.000 0.451 41 A N 5.013 127.822 122.820 -0.019 0.000 1.968 41 A HA -0.134 4.198 4.320 0.020 0.000 0.217 41 A C 1.994 179.578 177.584 -0.000 0.000 1.169 41 A CA 1.263 53.295 52.037 -0.007 0.000 0.638 41 A CB -0.339 18.674 19.000 0.022 0.000 0.812 41 A HN 0.698 nan 8.150 nan 0.000 0.446 42 K N -0.132 120.266 120.400 -0.002 0.000 2.026 42 K HA -0.106 4.226 4.320 0.020 0.000 0.208 42 K C -1.049 175.542 176.600 -0.014 0.000 1.048 42 K CA 1.624 57.914 56.287 0.005 0.000 0.929 42 K CB -0.750 31.749 32.500 -0.002 0.000 0.713 42 K HN 0.324 nan 8.250 nan 0.000 0.439 43 P HA -0.075 nan 4.420 nan 0.000 0.220 43 P C 1.340 178.579 177.300 -0.102 0.000 1.152 43 P CA 0.868 63.933 63.100 -0.059 0.000 0.812 43 P CB 0.083 31.744 31.700 -0.065 0.000 0.792 44 L N -0.963 120.185 121.223 -0.125 0.000 2.046 44 L HA -0.155 4.197 4.340 0.020 0.000 0.208 44 L C 2.294 179.101 176.870 -0.105 0.000 1.077 44 L CA 1.439 56.174 54.840 -0.175 0.000 0.747 44 L CB -0.888 41.081 42.059 -0.149 0.000 0.896 44 L HN -0.132 nan 8.230 nan 0.000 0.432 45 V N -0.245 119.638 119.914 -0.053 0.000 2.343 45 V HA -0.295 3.837 4.120 0.020 0.000 0.247 45 V C 2.304 178.383 176.094 -0.025 0.000 1.051 45 V CA 1.820 64.101 62.300 -0.032 0.000 1.036 45 V CB -0.389 31.461 31.823 0.046 0.000 0.654 45 V HN 0.455 nan 8.190 nan 0.000 0.451 46 E N -0.295 119.892 120.200 -0.021 0.000 2.072 46 E HA -0.228 4.135 4.350 0.020 0.000 0.191 46 E C 2.256 178.843 176.600 -0.022 0.000 0.985 46 E CA 1.399 57.790 56.400 -0.015 0.000 0.801 46 E CB -0.086 29.606 29.700 -0.013 0.000 0.750 46 E HN 0.676 nan 8.360 nan 0.000 0.452 47 E N 0.321 120.497 120.200 -0.040 0.000 2.072 47 E HA -0.166 4.196 4.350 0.020 0.000 0.191 47 E C 2.039 178.635 176.600 -0.006 0.000 0.985 47 E CA 0.915 57.303 56.400 -0.020 0.000 0.801 47 E CB -0.095 29.580 29.700 -0.042 0.000 0.750 47 E HN 0.233 nan 8.360 nan 0.000 0.452 48 A N 0.768 123.575 122.820 -0.023 0.000 1.933 48 A HA -0.184 4.148 4.320 0.020 0.000 0.218 48 A C 2.323 179.891 177.584 -0.026 0.000 1.175 48 A CA 1.816 53.837 52.037 -0.027 0.000 0.628 48 A CB -0.840 18.135 19.000 -0.041 0.000 0.814 48 A HN 0.184 nan 8.150 nan 0.000 0.444 49 T N 0.410 114.952 114.554 -0.021 0.000 2.652 49 T HA -0.072 4.291 4.350 0.020 0.000 0.267 49 T C 2.262 176.959 174.700 -0.004 0.000 1.039 49 T CA 1.768 63.862 62.100 -0.010 0.000 1.153 49 T CB -0.520 68.347 68.868 -0.002 0.000 0.863 49 T HN 0.613 nan 8.240 nan 0.000 0.428 50 A N 1.083 123.900 122.820 -0.005 0.000 1.883 50 A HA -0.179 4.153 4.320 0.020 0.000 0.217 50 A C 2.297 179.877 177.584 -0.008 0.000 1.186 50 A CA 1.962 53.997 52.037 -0.003 0.000 0.624 50 A CB -0.796 18.203 19.000 -0.001 0.000 0.822 50 A HN 0.411 nan 8.150 nan 0.000 0.444 51 Q N -0.491 119.297 119.800 -0.020 0.000 2.084 51 Q HA -0.106 4.247 4.340 0.020 0.000 0.202 51 Q C 2.073 178.054 176.000 -0.032 0.000 0.978 51 Q CA 2.411 58.187 55.803 -0.044 0.000 0.844 51 Q CB -0.742 27.943 28.738 -0.088 0.000 0.898 51 Q HN 0.625 nan 8.270 nan 0.000 0.426 52 T N 0.299 114.843 114.554 -0.016 0.000 2.821 52 T HA -0.084 4.278 4.350 0.020 0.000 0.267 52 T C 1.466 176.185 174.700 0.032 0.000 1.046 52 T CA 1.237 63.348 62.100 0.019 0.000 1.139 52 T CB -0.103 68.781 68.868 0.027 0.000 0.871 52 T HN 0.290 nan 8.240 nan 0.000 0.454 53 K N 1.096 121.508 120.400 0.019 0.000 2.211 53 K HA 0.031 4.363 4.320 0.020 0.000 0.204 53 K C 2.191 178.806 176.600 0.025 0.000 1.047 53 K CA 1.101 57.401 56.287 0.022 0.000 0.935 53 K CB -0.121 32.388 32.500 0.014 0.000 0.728 53 K HN 0.295 nan 8.250 nan 0.000 0.452 54 A N 0.792 123.626 122.820 0.022 0.000 2.275 54 A HA 0.138 4.470 4.320 0.020 0.000 0.212 54 A C 0.692 178.301 177.584 0.043 0.000 1.201 54 A CA -0.155 51.898 52.037 0.025 0.000 0.843 54 A CB -0.010 18.998 19.000 0.013 0.000 0.873 54 A HN 0.092 nan 8.150 nan 0.000 0.492 55 L N 0.296 121.556 121.223 0.061 0.000 2.453 55 L HA 0.064 4.416 4.340 0.020 0.000 0.272 55 L C 1.594 178.517 176.870 0.088 0.000 1.182 55 L CA 0.030 54.930 54.840 0.100 0.000 0.858 55 L CB 0.821 42.970 42.059 0.150 0.000 1.120 55 L HN 0.379 nan 8.230 nan 0.000 0.474 56 K N 1.324 121.780 120.400 0.093 0.000 2.287 56 K HA 0.078 4.410 4.320 0.020 0.000 0.199 56 K C 0.257 176.909 176.600 0.086 0.000 1.061 56 K CA 0.518 56.851 56.287 0.077 0.000 0.976 56 K CB 0.586 33.125 32.500 0.065 0.000 0.898 56 K HN 0.736 nan 8.250 nan 0.000 0.492 57 S N -0.869 114.894 115.700 0.106 0.000 2.570 57 S HA 0.799 5.281 4.470 0.020 0.000 0.270 57 S C -1.295 173.361 174.600 0.093 0.000 1.149 57 S CA -0.642 57.613 58.200 0.090 0.000 0.837 57 S CB 2.119 65.362 63.200 0.072 0.000 1.124 57 S HN 0.229 nan 8.310 nan 0.000 0.465 58 A N 1.037 123.880 122.820 0.038 0.000 2.597 58 A HA 0.669 5.002 4.320 0.020 0.000 0.292 58 A C -1.474 176.083 177.584 -0.046 0.000 1.057 58 A CA -0.697 51.304 52.037 -0.060 0.000 0.674 58 A CB 0.824 19.773 19.000 -0.085 0.000 1.278 58 A HN 1.059 nan 8.150 nan 0.000 0.416 59 H N 1.291 120.233 119.070 -0.213 0.000 2.525 59 H HA 0.726 5.293 4.556 0.019 0.000 0.339 59 H C -0.949 174.289 175.328 -0.149 0.000 1.109 59 H CA 0.099 56.054 56.048 -0.155 0.000 1.352 59 H CB 0.721 30.375 29.762 -0.180 0.000 1.461 59 H HN 0.612 nan 8.280 nan 0.000 0.533 60 M N 4.540 123.832 119.600 -0.513 0.000 2.393 60 M HA 0.284 4.776 4.480 0.020 0.000 0.299 60 M C -1.174 174.933 176.300 -0.321 0.000 1.103 60 M CA -1.042 54.087 55.300 -0.285 0.000 0.910 60 M CB 2.750 35.270 32.600 -0.133 0.000 1.659 60 M HN 0.155 nan 8.290 nan 0.000 0.445 61 V N 3.563 123.386 119.914 -0.153 0.000 2.444 61 V HA 0.534 4.666 4.120 0.020 0.000 0.294 61 V C -1.123 174.938 176.094 -0.055 0.000 1.022 61 V CA -0.683 61.564 62.300 -0.089 0.000 0.850 61 V CB 1.850 33.652 31.823 -0.035 0.000 0.992 61 V HN 0.685 nan 8.190 nan 0.000 0.426 62 L N 5.112 126.308 121.223 -0.045 0.000 2.333 62 L HA 0.829 5.181 4.340 0.020 0.000 0.280 62 L C -0.071 176.783 176.870 -0.028 0.000 1.004 62 L CA 0.535 55.353 54.840 -0.036 0.000 0.820 62 L CB 2.144 44.172 42.059 -0.053 0.000 1.247 62 L HN 0.713 nan 8.230 nan 0.000 0.416 63 T N 4.274 118.818 114.554 -0.016 0.000 2.841 63 T HA 0.536 4.898 4.350 0.020 0.000 0.285 63 T C -0.813 173.888 174.700 0.001 0.000 0.991 63 T CA -0.437 61.656 62.100 -0.011 0.000 0.966 63 T CB 1.597 70.460 68.868 -0.010 0.000 0.962 63 T HN 0.299 nan 8.240 nan 0.000 0.438 64 V N 4.826 124.736 119.914 -0.007 0.000 2.370 64 V HA 0.366 4.498 4.120 0.020 0.000 0.279 64 V C -0.012 176.082 176.094 -0.000 0.000 1.029 64 V CA -0.966 61.335 62.300 0.001 0.000 0.870 64 V CB 0.945 32.758 31.823 -0.017 0.000 0.984 64 V HN 0.765 nan 8.190 nan 0.000 0.451 65 N N 3.986 122.693 118.700 0.012 0.000 2.438 65 N HA 0.567 5.319 4.740 0.020 0.000 0.282 65 N C 0.686 176.195 175.510 -0.001 0.000 1.037 65 N CA 0.761 53.817 53.050 0.010 0.000 0.942 65 N CB 1.934 40.436 38.487 0.026 0.000 1.136 65 N HN 0.974 nan 8.380 nan 0.000 0.481 66 G N 2.190 110.986 108.800 -0.008 0.000 2.527 66 G HA2 -0.257 3.715 3.960 0.020 0.000 0.268 66 G HA3 -0.257 3.715 3.960 0.020 0.000 0.268 66 G C -0.921 173.961 174.900 -0.030 0.000 1.175 66 G CA 0.016 45.106 45.100 -0.017 0.000 0.962 66 G HN 0.520 nan 8.290 nan 0.000 0.560 67 K N 0.504 120.878 120.400 -0.044 0.000 2.471 67 K HA 0.606 4.938 4.320 0.020 0.000 0.252 67 K C -0.505 176.041 176.600 -0.090 0.000 0.938 67 K CA -0.553 55.700 56.287 -0.057 0.000 0.796 67 K CB 1.847 34.318 32.500 -0.048 0.000 1.161 67 K HN 0.567 nan 8.250 nan 0.000 0.425 68 I N 3.767 124.275 120.570 -0.103 0.000 2.382 68 I HA 0.254 4.436 4.170 0.020 0.000 0.285 68 I C -2.318 173.731 176.117 -0.113 0.000 1.007 68 I CA -2.409 58.799 61.300 -0.153 0.000 1.142 68 I CB 1.542 39.426 38.000 -0.194 0.000 1.289 68 I HN 0.101 nan 8.210 nan 0.000 0.453 69 P HA 0.066 nan 4.420 nan 0.000 0.262 69 P C 0.968 178.232 177.300 -0.060 0.000 1.182 69 P CA 0.819 63.876 63.100 -0.072 0.000 0.761 69 P CB 0.527 32.187 31.700 -0.066 0.000 0.795 70 G N 1.848 110.621 108.800 -0.045 0.000 2.148 70 G HA2 -0.228 3.744 3.960 0.020 0.000 0.254 70 G HA3 -0.228 3.744 3.960 0.020 0.000 0.254 70 G C -0.345 174.532 174.900 -0.039 0.000 0.981 70 G CA -0.034 45.046 45.100 -0.034 0.000 0.670 70 G HN 0.604 nan 8.290 nan 0.000 0.528 71 L N 1.416 122.608 121.223 -0.052 0.000 2.401 71 L HA 0.732 5.084 4.340 0.020 0.000 0.263 71 L C 1.097 177.929 176.870 -0.062 0.000 1.004 71 L CA 0.066 54.870 54.840 -0.059 0.000 0.881 71 L CB 1.255 43.279 42.059 -0.059 0.000 1.219 71 L HN 0.437 nan 8.230 nan 0.000 0.441 72 S N 3.526 119.187 115.700 -0.065 0.000 2.631 72 S HA 0.167 4.649 4.470 0.020 0.000 0.217 72 S C 0.567 175.127 174.600 -0.067 0.000 0.958 72 S CA -0.233 57.931 58.200 -0.061 0.000 0.920 72 S CB -0.407 62.758 63.200 -0.060 0.000 0.776 72 S HN 0.581 nan 8.310 nan 0.000 0.517 73 L N 0.890 122.067 121.223 -0.077 0.000 2.371 73 L HA 0.465 4.817 4.340 0.020 0.000 0.272 73 L C 0.779 177.613 176.870 -0.059 0.000 1.124 73 L CA -0.383 54.408 54.840 -0.081 0.000 0.816 73 L CB 1.144 43.138 42.059 -0.109 0.000 1.129 73 L HN -0.093 nan 8.230 nan 0.000 0.448 74 K N 1.234 121.605 120.400 -0.049 0.000 2.273 74 K HA 0.251 4.583 4.320 0.020 0.000 0.206 74 K C -0.141 176.441 176.600 -0.029 0.000 1.072 74 K CA 1.025 57.291 56.287 -0.034 0.000 0.953 74 K CB 0.457 32.940 32.500 -0.027 0.000 1.043 74 K HN 0.819 nan 8.250 nan 0.000 0.477 75 T N -1.844 112.693 114.554 -0.028 0.000 2.889 75 T HA 0.685 5.047 4.350 0.020 0.000 0.315 75 T C -1.424 173.267 174.700 -0.014 0.000 1.291 75 T CA -0.867 61.222 62.100 -0.019 0.000 1.028 75 T CB 1.210 70.073 68.868 -0.007 0.000 1.235 75 T HN 0.032 nan 8.240 nan 0.000 0.491 76 L N 1.529 122.748 121.223 -0.006 0.000 2.505 76 L HA 0.798 5.150 4.340 0.020 0.000 0.259 76 L C -1.284 175.606 176.870 0.032 0.000 0.952 76 L CA -0.389 54.469 54.840 0.030 0.000 0.840 76 L CB 2.127 44.174 42.059 -0.019 0.000 1.358 76 L HN 1.193 nan 8.230 nan 0.000 0.409 77 S N 2.582 118.328 115.700 0.076 0.000 2.547 77 S HA 1.022 5.504 4.470 0.020 0.000 0.281 77 S C -0.632 173.966 174.600 -0.004 0.000 1.118 77 S CA 0.043 58.233 58.200 -0.015 0.000 0.947 77 S CB 1.951 65.166 63.200 0.025 0.000 1.053 77 S HN 1.223 nan 8.310 nan 0.000 0.482 78 G N 1.060 109.738 108.800 -0.204 0.000 2.488 78 G HA2 0.555 4.527 3.960 0.020 0.000 0.301 78 G HA3 0.555 4.527 3.960 0.020 0.000 0.301 78 G C -2.474 172.315 174.900 -0.185 0.000 1.339 78 G CA -0.751 44.289 45.100 -0.100 0.000 0.803 78 G HN 0.656 nan 8.290 nan 0.000 0.482 79 D N 0.001 120.382 120.400 -0.032 0.000 2.649 79 D HA 0.521 5.173 4.640 0.020 0.000 0.249 79 D C -1.195 175.132 176.300 0.045 0.000 1.112 79 D CA -0.254 53.759 54.000 0.022 0.000 0.850 79 D CB 2.873 43.713 40.800 0.066 0.000 1.399 79 D HN 0.304 nan 8.370 nan 0.000 0.503 80 L N 1.481 122.734 121.223 0.051 0.000 2.365 80 L HA 0.566 4.918 4.340 0.020 0.000 0.273 80 L C -0.609 176.304 176.870 0.073 0.000 1.000 80 L CA -0.022 54.867 54.840 0.080 0.000 0.819 80 L CB 2.128 44.239 42.059 0.087 0.000 1.284 80 L HN 0.305 nan 8.230 nan 0.000 0.418 81 T N 2.171 116.774 114.554 0.081 0.000 2.916 81 T HA 0.875 5.237 4.350 0.020 0.000 0.292 81 T C -0.736 174.007 174.700 0.073 0.000 1.064 81 T CA 0.197 62.341 62.100 0.074 0.000 1.011 81 T CB 1.316 70.226 68.868 0.070 0.000 1.152 81 T HN 0.908 nan 8.240 nan 0.000 0.510 82 T N 0.492 115.083 114.554 0.062 0.000 2.901 82 T HA 0.541 4.904 4.350 0.020 0.000 0.293 82 T C -0.076 174.648 174.700 0.040 0.000 1.084 82 T CA -0.721 61.409 62.100 0.050 0.000 1.008 82 T CB 1.151 70.047 68.868 0.046 0.000 1.170 82 T HN 0.789 nan 8.240 nan 0.000 0.509 83 N N 1.843 120.559 118.700 0.028 0.000 2.667 83 N HA -0.104 4.648 4.740 0.020 0.000 0.263 83 N C -2.511 173.014 175.510 0.026 0.000 1.038 83 N CA 0.528 53.590 53.050 0.021 0.000 0.749 83 N CB -0.748 37.751 38.487 0.021 0.000 0.892 83 N HN 0.724 nan 8.380 nan 0.000 0.546 84 P HA 0.295 nan 4.420 nan 0.000 0.283 84 P C -0.569 176.750 177.300 0.033 0.000 1.271 84 P CA -0.415 62.694 63.100 0.015 0.000 0.841 84 P CB 0.860 32.560 31.700 -0.001 0.000 1.122 85 T N 0.807 115.373 114.554 0.019 0.000 2.834 85 T HA 0.504 4.866 4.350 0.020 0.000 0.298 85 T C 0.068 174.815 174.700 0.079 0.000 0.966 85 T CA 0.403 62.529 62.100 0.043 0.000 1.141 85 T CB -0.172 68.711 68.868 0.025 0.000 0.905 85 T HN 0.619 nan 8.240 nan 0.000 0.535 86 A N 2.302 125.196 122.820 0.123 0.000 2.549 86 A HA 0.910 5.242 4.320 0.020 0.000 0.297 86 A C -1.038 176.644 177.584 0.163 0.000 1.061 86 A CA -0.779 51.370 52.037 0.187 0.000 0.690 86 A CB 1.636 20.778 19.000 0.237 0.000 1.287 86 A HN 1.115 nan 8.150 nan 0.000 0.402 87 A N 0.191 123.125 122.820 0.189 0.000 2.574 87 A HA 0.935 5.267 4.320 0.020 0.000 0.297 87 A C -0.584 177.042 177.584 0.071 0.000 1.062 87 A CA 0.050 52.194 52.037 0.178 0.000 0.686 87 A CB 1.636 20.829 19.000 0.321 0.000 1.285 87 A HN 1.928 nan 8.150 nan 0.000 0.403 88 T N -0.436 114.045 114.554 -0.122 0.000 2.923 88 T HA 0.821 5.183 4.350 0.020 0.000 0.311 88 T C -0.111 174.196 174.700 -0.655 0.000 1.183 88 T CA 0.688 62.551 62.100 -0.394 0.000 1.020 88 T CB 1.493 70.251 68.868 -0.183 0.000 1.165 88 T HN 2.571 nan 8.240 nan 0.000 0.482 89 G N 2.783 110.988 108.800 -0.991 0.000 2.367 89 G HA2 0.399 4.371 3.960 0.020 0.000 0.272 89 G HA3 0.399 4.371 3.960 0.020 0.000 0.272 89 G C -1.930 172.742 174.900 -0.380 0.000 1.271 89 G CA -0.228 44.513 45.100 -0.598 0.000 0.893 89 G HN 1.187 nan 8.290 nan 0.000 0.485 90 N N -1.919 116.830 118.700 0.081 0.000 2.262 90 N HA 0.729 5.481 4.740 0.020 0.000 0.295 90 N C -1.389 174.311 175.510 0.316 0.000 1.161 90 N CA -0.759 52.422 53.050 0.219 0.000 0.767 90 N CB 2.834 41.376 38.487 0.090 0.000 1.499 90 N HN 1.175 nan 8.380 nan 0.000 0.476 91 V N -0.169 119.887 119.914 0.235 0.000 2.841 91 V HA 0.565 4.698 4.120 0.020 0.000 0.310 91 V C -1.400 174.717 176.094 0.039 0.000 1.090 91 V CA -0.807 61.557 62.300 0.107 0.000 0.930 91 V CB 1.863 33.696 31.823 0.016 0.000 1.014 91 V HN 0.885 nan 8.190 nan 0.000 0.425 92 K N 6.941 127.344 120.400 0.005 0.000 2.339 92 K HA 0.686 5.018 4.320 0.020 0.000 0.264 92 K C -1.315 175.266 176.600 -0.032 0.000 0.986 92 K CA -0.640 55.641 56.287 -0.010 0.000 0.866 92 K CB 1.244 33.740 32.500 -0.007 0.000 1.103 92 K HN 0.666 nan 8.250 nan 0.000 0.441 93 L N 0.773 121.972 121.223 -0.040 0.000 2.341 93 L HA 0.643 4.995 4.340 0.020 0.000 0.254 93 L C -0.881 175.961 176.870 -0.046 0.000 1.040 93 L CA -0.636 54.172 54.840 -0.054 0.000 0.837 93 L CB 0.754 42.764 42.059 -0.081 0.000 1.425 93 L HN 0.387 nan 8.230 nan 0.000 0.414 94 T N 3.080 117.606 114.554 -0.047 0.000 2.749 94 T HA 0.661 5.023 4.350 0.020 0.000 0.287 94 T C -0.176 174.500 174.700 -0.040 0.000 0.970 94 T CA -0.238 61.839 62.100 -0.038 0.000 0.980 94 T CB 0.805 69.652 68.868 -0.034 0.000 0.924 94 T HN 0.454 nan 8.240 nan 0.000 0.456 95 L N 2.938 124.142 121.223 -0.033 0.000 2.343 95 L HA 0.476 4.828 4.340 0.020 0.000 0.278 95 L C 1.044 177.903 176.870 -0.017 0.000 0.996 95 L CA -0.300 54.523 54.840 -0.029 0.000 0.831 95 L CB 1.211 43.253 42.059 -0.029 0.000 1.232 95 L HN 1.021 nan 8.230 nan 0.000 0.413 96 G N 2.821 111.612 108.800 -0.015 0.000 2.341 96 G HA2 -0.233 3.739 3.960 0.020 0.000 0.292 96 G HA3 -0.233 3.739 3.960 0.020 0.000 0.292 96 G C 0.907 175.800 174.900 -0.011 0.000 1.021 96 G CA 0.779 45.873 45.100 -0.010 0.000 0.905 96 G HN 1.403 nan 8.290 nan 0.000 0.508 97 G N -2.419 106.372 108.800 -0.015 0.000 2.160 97 G HA2 0.060 4.032 3.960 0.020 0.000 0.244 97 G HA3 0.060 4.032 3.960 0.020 0.000 0.244 97 G C 0.178 175.070 174.900 -0.013 0.000 1.022 97 G CA 0.683 45.775 45.100 -0.014 0.000 0.741 97 G HN 1.773 nan 8.290 nan 0.000 0.508 98 S N 0.018 115.710 115.700 -0.014 0.000 2.557 98 S HA 0.527 5.009 4.470 0.020 0.000 0.291 98 S C -0.897 173.693 174.600 -0.017 0.000 1.116 98 S CA -0.811 57.381 58.200 -0.013 0.000 0.992 98 S CB 1.872 65.067 63.200 -0.009 0.000 1.028 98 S HN 0.221 nan 8.310 nan 0.000 0.484 99 D N 2.426 122.816 120.400 -0.016 0.000 2.339 99 D HA 0.317 4.970 4.640 0.020 0.000 0.256 99 D C -0.256 176.033 176.300 -0.017 0.000 1.214 99 D CA 0.166 54.155 54.000 -0.019 0.000 0.877 99 D CB 0.326 41.116 40.800 -0.017 0.000 1.111 99 D HN 0.365 nan 8.370 nan 0.000 0.478 100 I N 1.916 122.474 120.570 -0.020 0.000 2.377 100 I HA 0.189 4.371 4.170 0.020 0.000 0.293 100 I C 0.336 176.444 176.117 -0.016 0.000 0.987 100 I CA -0.870 60.419 61.300 -0.017 0.000 1.185 100 I CB 1.394 39.382 38.000 -0.019 0.000 1.341 100 I HN -0.009 nan 8.210 nan 0.000 0.455 101 D N 5.640 126.033 120.400 -0.012 0.000 2.277 101 D HA 0.598 5.251 4.640 0.020 0.000 0.249 101 D C -0.406 175.889 176.300 -0.008 0.000 1.134 101 D CA 0.203 54.200 54.000 -0.006 0.000 0.863 101 D CB 1.941 42.736 40.800 -0.007 0.000 1.143 101 D HN 0.674 nan 8.370 nan 0.000 0.458 102 A N 2.724 125.551 122.820 0.013 0.000 2.539 102 A HA 0.485 4.817 4.320 0.020 0.000 0.296 102 A C -0.860 176.763 177.584 0.066 0.000 1.073 102 A CA -0.849 51.195 52.037 0.012 0.000 0.700 102 A CB 1.537 20.552 19.000 0.026 0.000 1.296 102 A HN 0.306 nan 8.150 nan 0.000 0.405 103 D N 0.526 120.921 120.400 -0.008 0.000 2.253 103 D HA 0.687 5.339 4.640 0.020 0.000 0.249 103 D C -0.611 175.849 176.300 0.266 0.000 1.049 103 D CA 0.533 54.570 54.000 0.062 0.000 0.929 103 D CB 1.186 41.959 40.800 -0.046 0.000 1.176 103 D HN 0.455 nan 8.370 nan 0.000 0.437 104 F N -1.249 118.879 119.950 0.296 0.000 2.626 104 F HA 0.752 5.291 4.527 0.020 0.000 0.311 104 F C -1.573 174.475 175.800 0.415 0.000 1.088 104 F CA -0.998 57.252 58.000 0.417 0.000 0.949 104 F CB 1.116 40.253 39.000 0.229 0.000 1.322 104 F HN 0.067 nan 8.300 nan 0.000 0.461 105 V N 2.562 122.796 119.914 0.533 0.000 2.808 105 V HA 0.574 4.707 4.120 0.020 0.000 0.308 105 V C -1.156 175.226 176.094 0.481 0.000 1.099 105 V CA -0.834 61.634 62.300 0.281 0.000 0.920 105 V CB 2.050 33.867 31.823 -0.011 0.000 1.014 105 V HN 0.821 nan 8.190 nan 0.000 0.425 106 V N 5.242 125.402 119.914 0.410 0.000 2.384 106 V HA 0.601 4.733 4.120 0.020 0.000 0.287 106 V C -0.895 175.422 176.094 0.371 0.000 1.020 106 V CA -0.441 62.075 62.300 0.360 0.000 0.850 106 V CB 1.367 33.361 31.823 0.285 0.000 0.987 106 V HN 0.690 nan 8.190 nan 0.000 0.436 107 F N 4.090 124.160 119.950 0.200 0.000 2.596 107 F HA 0.547 5.086 4.527 0.020 0.000 0.311 107 F C 0.156 176.036 175.800 0.132 0.000 1.116 107 F CA -0.774 57.306 58.000 0.134 0.000 0.957 107 F CB 1.763 40.816 39.000 0.089 0.000 1.250 107 F HN 0.623 nan 8.300 nan 0.000 0.444 108 D N 4.101 124.051 120.400 -0.749 0.000 2.772 108 D HA -0.149 4.504 4.640 0.020 0.000 0.233 108 D C 1.042 177.219 176.300 -0.204 0.000 1.143 108 D CA 2.250 55.899 54.000 -0.585 0.000 0.700 108 D CB -1.094 39.310 40.800 -0.659 0.000 1.076 108 D HN 1.594 nan 8.370 nan 0.000 0.430 109 G N -1.651 107.079 108.800 -0.116 0.000 2.199 109 G HA2 -0.273 3.699 3.960 0.020 0.000 0.254 109 G HA3 -0.273 3.699 3.960 0.020 0.000 0.254 109 G C 0.304 175.186 174.900 -0.029 0.000 0.982 109 G CA 0.367 45.434 45.100 -0.056 0.000 0.632 109 G HN 0.520 nan 8.290 nan 0.000 0.529 110 I N 0.806 121.368 120.570 -0.012 0.000 2.412 110 I HA 0.626 4.808 4.170 0.020 0.000 0.296 110 I C 0.087 176.136 176.117 -0.114 0.000 0.987 110 I CA -1.612 59.622 61.300 -0.111 0.000 1.180 110 I CB 1.389 39.256 38.000 -0.223 0.000 1.340 110 I HN 0.119 nan 8.210 nan 0.000 0.455 111 L N 7.662 128.799 121.223 -0.142 0.000 2.275 111 L HA 0.480 4.832 4.340 0.020 0.000 0.288 111 L C -1.409 175.454 176.870 -0.011 0.000 1.046 111 L CA 0.040 54.905 54.840 0.041 0.000 0.805 111 L CB 0.586 42.714 42.059 0.115 0.000 1.193 111 L HN 0.312 nan 8.230 nan 0.000 0.426 112 Y N 3.901 124.451 120.300 0.417 0.000 2.485 112 Y HA 0.867 5.429 4.550 0.020 0.000 0.345 112 Y C 0.116 176.464 175.900 0.747 0.000 0.998 112 Y CA -0.462 57.953 58.100 0.525 0.000 1.059 112 Y CB 2.178 40.843 38.460 0.342 0.000 1.234 112 Y HN 0.806 nan 8.280 nan 0.000 0.461 113 A N 0.259 123.662 122.820 0.971 0.000 2.604 113 A HA 0.602 4.934 4.320 0.020 0.000 0.295 113 A C -0.870 176.884 177.584 0.283 0.000 1.067 113 A CA -0.831 51.595 52.037 0.647 0.000 0.683 113 A CB 0.848 20.114 19.000 0.442 0.000 1.281 113 A HN 0.749 nan 8.150 nan 0.000 0.407 114 T N 1.129 115.567 114.554 -0.194 0.000 3.151 114 T HA 0.447 4.809 4.350 0.020 0.000 0.332 114 T C 0.819 175.460 174.700 -0.098 0.000 1.245 114 T CA -0.401 61.493 62.100 -0.344 0.000 1.019 114 T CB -0.589 67.860 68.868 -0.699 0.000 1.109 114 T HN 0.470 nan 8.240 nan 0.000 0.621 115 L N 2.252 123.501 121.223 0.043 0.000 2.313 115 L HA 0.123 4.475 4.340 0.020 0.000 0.214 115 L C 1.671 178.543 176.870 0.004 0.000 1.119 115 L CA 0.537 55.410 54.840 0.055 0.000 0.809 115 L CB -0.497 41.654 42.059 0.153 0.000 0.933 115 L HN 0.760 nan 8.230 nan 0.000 0.449 116 T N -3.047 111.493 114.554 -0.025 0.000 2.887 116 T HA 0.497 4.859 4.350 0.020 0.000 0.288 116 T C -2.754 171.886 174.700 -0.100 0.000 1.021 116 T CA -2.347 59.725 62.100 -0.046 0.000 1.000 116 T CB 2.087 70.941 68.868 -0.024 0.000 1.034 116 T HN -0.280 nan 8.240 nan 0.000 0.467 117 P HA 0.233 nan 4.420 nan 0.000 0.265 117 P C 0.434 177.652 177.300 -0.137 0.000 1.193 117 P CA 0.421 63.449 63.100 -0.120 0.000 0.765 117 P CB 0.098 31.755 31.700 -0.072 0.000 0.823 118 N N 0.319 118.898 118.700 -0.202 0.000 2.713 118 N HA -0.241 4.511 4.740 0.020 0.000 0.251 118 N C -0.429 174.978 175.510 -0.170 0.000 1.117 118 N CA 1.109 54.057 53.050 -0.170 0.000 0.770 118 N CB -1.196 37.259 38.487 -0.054 0.000 1.137 118 N HN 0.427 nan 8.380 nan 0.000 0.566 119 Q N -0.023 119.629 119.800 -0.247 0.000 2.413 119 Q HA 0.400 4.752 4.340 0.020 0.000 0.258 119 Q C -1.458 174.447 176.000 -0.158 0.000 1.037 119 Q CA -0.368 55.362 55.803 -0.122 0.000 0.764 119 Q CB 0.252 28.954 28.738 -0.061 0.000 1.217 119 Q HN 0.286 nan 8.270 nan 0.000 0.490 120 W N 2.387 123.716 121.300 0.048 0.000 2.345 120 W HA 0.439 5.111 4.660 0.020 0.000 0.308 120 W C 0.163 176.724 176.519 0.071 0.000 1.273 120 W CA -0.267 57.129 57.345 0.085 0.000 1.243 120 W CB 1.232 30.722 29.460 0.050 0.000 1.260 120 W HN 0.387 nan 8.180 nan 0.000 0.509 121 S N 2.273 118.140 115.700 0.278 0.000 2.509 121 S HA 0.136 4.618 4.470 0.020 0.000 0.297 121 S C -0.866 173.662 174.600 -0.119 0.000 1.118 121 S CA -0.764 57.405 58.200 -0.051 0.000 1.074 121 S CB 1.288 64.277 63.200 -0.352 0.000 1.038 121 S HN 0.379 nan 8.310 nan 0.000 0.498 122 D N 1.164 121.424 120.400 -0.233 0.000 2.317 122 D HA 0.268 4.920 4.640 0.020 0.000 0.234 122 D C -0.690 175.338 176.300 -0.454 0.000 1.112 122 D CA -0.478 53.386 54.000 -0.226 0.000 0.840 122 D CB 0.350 41.126 40.800 -0.040 0.000 1.078 122 D HN 0.379 nan 8.370 nan 0.000 0.486 123 F N 2.205 122.107 119.950 -0.079 0.000 2.639 123 F HA 0.345 4.884 4.527 0.021 0.000 0.302 123 F C 1.625 177.383 175.800 -0.071 0.000 1.097 123 F CA 0.333 58.308 58.000 -0.042 0.000 1.294 123 F CB 0.303 39.299 39.000 -0.007 0.000 1.027 123 F HN 0.614 nan 8.300 nan 0.000 0.550 124 G N 0.681 109.468 108.800 -0.022 0.000 2.725 124 G HA2 -0.200 3.772 3.960 0.020 0.000 0.220 124 G HA3 -0.200 3.772 3.960 0.020 0.000 0.220 124 G C -2.791 172.088 174.900 -0.035 0.000 1.357 124 G CA -1.490 43.590 45.100 -0.032 0.000 0.866 124 G HN -0.044 nan 8.290 nan 0.000 0.548 125 P HA 0.314 nan 4.420 nan 0.000 0.260 125 P C 0.996 178.292 177.300 -0.006 0.000 1.172 125 P CA 1.084 64.171 63.100 -0.022 0.000 0.760 125 P CB 0.587 32.277 31.700 -0.016 0.000 0.773 126 A N 5.096 127.913 122.820 -0.005 0.000 1.978 126 A HA -0.174 4.159 4.320 0.020 0.000 0.220 126 A C 2.075 179.660 177.584 0.001 0.000 1.170 126 A CA 1.974 54.020 52.037 0.016 0.000 0.636 126 A CB -1.318 17.703 19.000 0.035 0.000 0.810 126 A HN 0.532 nan 8.150 nan 0.000 0.448 127 A N -0.366 122.440 122.820 -0.022 0.000 2.121 127 A HA -0.082 4.250 4.320 0.020 0.000 0.218 127 A C 1.427 178.994 177.584 -0.027 0.000 1.154 127 A CA 1.535 53.544 52.037 -0.047 0.000 0.679 127 A CB -0.387 18.580 19.000 -0.055 0.000 0.795 127 A HN 0.438 nan 8.150 nan 0.000 0.458 128 D N -0.643 119.754 120.400 -0.006 0.000 2.347 128 D HA 0.068 4.720 4.640 0.020 0.000 0.215 128 D C 1.472 177.783 176.300 0.018 0.000 0.976 128 D CA 0.713 54.716 54.000 0.005 0.000 0.884 128 D CB 0.123 40.929 40.800 0.011 0.000 0.915 128 D HN 0.567 nan 8.370 nan 0.000 0.526 129 I N -1.926 118.660 120.570 0.027 0.000 3.523 129 I HA 0.070 4.252 4.170 0.020 0.000 0.244 129 I C -0.348 175.844 176.117 0.125 0.000 1.110 129 I CA -0.091 61.236 61.300 0.045 0.000 1.517 129 I CB 0.717 38.726 38.000 0.014 0.000 1.505 129 I HN -0.219 nan 8.210 nan 0.000 0.460 130 Y N 1.174 121.450 120.300 -0.041 0.000 2.262 130 Y HA 0.235 4.798 4.550 0.020 0.000 0.317 130 Y C -1.379 174.505 175.900 -0.026 0.000 1.230 130 Y CA -1.423 56.656 58.100 -0.034 0.000 1.166 130 Y CB 0.836 39.267 38.460 -0.048 0.000 1.254 130 Y HN 0.031 nan 8.280 nan 0.000 0.405 131 D N 8.722 128.926 120.400 -0.327 0.000 2.346 131 D HA 0.160 4.812 4.640 0.020 0.000 0.260 131 D C -1.615 174.547 176.300 -0.231 0.000 1.252 131 D CA -1.965 51.907 54.000 -0.213 0.000 0.895 131 D CB 1.553 42.231 40.800 -0.203 0.000 1.097 131 D HN 0.361 nan 8.370 nan 0.000 0.489 132 P HA -0.136 nan 4.420 nan 0.000 0.222 132 P C 1.008 178.362 177.300 0.090 0.000 1.147 132 P CA 0.722 63.922 63.100 0.167 0.000 0.790 132 P CB 0.107 31.917 31.700 0.183 0.000 0.780 133 A N 0.231 123.064 122.820 0.021 0.000 2.076 133 A HA -0.238 4.094 4.320 0.020 0.000 0.220 133 A C 2.442 180.023 177.584 -0.006 0.000 1.160 133 A CA 1.624 53.669 52.037 0.015 0.000 0.653 133 A CB -1.403 17.594 19.000 -0.005 0.000 0.801 133 A HN 0.213 nan 8.150 nan 0.000 0.455 134 Q N -0.295 119.458 119.800 -0.077 0.000 2.135 134 Q HA -0.151 4.202 4.340 0.020 0.000 0.204 134 Q C 1.787 177.809 176.000 0.037 0.000 0.981 134 Q CA 1.965 57.715 55.803 -0.088 0.000 0.856 134 Q CB -0.308 28.240 28.738 -0.316 0.000 0.902 134 Q HN 0.446 nan 8.270 nan 0.000 0.425 135 V N 0.412 120.396 119.914 0.116 0.000 2.469 135 V HA -0.226 3.906 4.120 0.020 0.000 0.251 135 V C 1.764 177.911 176.094 0.089 0.000 1.064 135 V CA 1.445 63.824 62.300 0.132 0.000 1.066 135 V CB -0.302 31.608 31.823 0.146 0.000 0.667 135 V HN 0.410 nan 8.190 nan 0.000 0.461 136 L N -0.059 121.208 121.223 0.074 0.000 2.857 136 L HA 0.269 4.621 4.340 0.020 0.000 0.249 136 L C 0.782 177.680 176.870 0.047 0.000 1.172 136 L CA -0.199 54.682 54.840 0.068 0.000 0.980 136 L CB -0.111 41.995 42.059 0.078 0.000 1.299 136 L HN 0.291 nan 8.230 nan 0.000 0.535 137 N N 2.671 121.390 118.700 0.032 0.000 2.452 137 N HA 0.020 4.772 4.740 0.020 0.000 0.266 137 N C -1.599 173.924 175.510 0.022 0.000 1.209 137 N CA -1.070 51.991 53.050 0.017 0.000 0.929 137 N CB 1.474 39.961 38.487 -0.000 0.000 1.063 137 N HN -0.036 nan 8.380 nan 0.000 0.472 138 P HA -0.043 nan 4.420 nan 0.000 0.230 138 P C 0.024 177.333 177.300 0.015 0.000 1.158 138 P CA 1.057 64.169 63.100 0.020 0.000 0.769 138 P CB 0.573 32.284 31.700 0.018 0.000 0.807 139 D N -1.062 119.344 120.400 0.011 0.000 2.379 139 D HA 0.006 4.659 4.640 0.020 0.000 0.218 139 D C 1.517 177.823 176.300 0.010 0.000 1.006 139 D CA 1.493 55.498 54.000 0.009 0.000 0.893 139 D CB 0.424 41.226 40.800 0.004 0.000 1.019 139 D HN 0.297 nan 8.370 nan 0.000 0.503 140 T N -2.635 111.925 114.554 0.010 0.000 3.087 140 T HA 0.324 4.686 4.350 0.020 0.000 0.283 140 T C 0.998 175.711 174.700 0.022 0.000 0.956 140 T CA -0.084 62.023 62.100 0.011 0.000 0.894 140 T CB 1.047 69.915 68.868 0.000 0.000 1.160 140 T HN -0.012 nan 8.240 nan 0.000 0.532 141 G N 1.363 110.179 108.800 0.027 0.000 2.630 141 G HA2 0.528 4.500 3.960 0.020 0.000 0.223 141 G HA3 0.528 4.500 3.960 0.020 0.000 0.223 141 G C 0.828 175.752 174.900 0.041 0.000 1.434 141 G CA -0.680 44.446 45.100 0.043 0.000 1.057 141 G HN 0.259 nan 8.290 nan 0.000 0.570 142 L N 0.317 121.570 121.223 0.049 0.000 2.081 142 L HA -0.177 4.175 4.340 0.020 0.000 0.212 142 L C 3.315 180.199 176.870 0.024 0.000 1.080 142 L CA 1.478 56.341 54.840 0.039 0.000 0.754 142 L CB -0.423 41.671 42.059 0.058 0.000 0.893 142 L HN 0.531 nan 8.230 nan 0.000 0.433 143 A N 0.012 122.849 122.820 0.028 0.000 1.933 143 A HA -0.248 4.084 4.320 0.020 0.000 0.218 143 A C 2.060 179.655 177.584 0.018 0.000 1.175 143 A CA 2.111 54.160 52.037 0.019 0.000 0.628 143 A CB -0.640 18.373 19.000 0.021 0.000 0.814 143 A HN 0.478 nan 8.150 nan 0.000 0.444 144 N N -0.196 118.517 118.700 0.021 0.000 2.270 144 N HA -0.098 4.654 4.740 0.020 0.000 0.181 144 N C 1.432 176.959 175.510 0.027 0.000 1.016 144 N CA 1.458 54.521 53.050 0.022 0.000 0.870 144 N CB -0.247 38.252 38.487 0.019 0.000 0.979 144 N HN 0.146 nan 8.380 nan 0.000 0.431 145 V N 0.930 120.858 119.914 0.023 0.000 2.287 145 V HA -0.218 3.914 4.120 0.020 0.000 0.248 145 V C 2.310 178.433 176.094 0.047 0.000 1.053 145 V CA 1.391 63.708 62.300 0.028 0.000 1.027 145 V CB -0.588 31.238 31.823 0.006 0.000 0.646 145 V HN 0.354 nan 8.190 nan 0.000 0.447 146 L N 0.060 121.286 121.223 0.005 0.000 2.083 146 L HA -0.155 4.197 4.340 0.020 0.000 0.209 146 L C 2.582 179.493 176.870 0.069 0.000 1.083 146 L CA 1.569 56.401 54.840 -0.012 0.000 0.752 146 L CB -0.689 41.341 42.059 -0.048 0.000 0.899 146 L HN 0.381 nan 8.230 nan 0.000 0.433 147 A N -0.869 121.982 122.820 0.053 0.000 2.119 147 A HA -0.070 4.262 4.320 0.020 0.000 0.217 147 A C 1.396 179.020 177.584 0.067 0.000 1.153 147 A CA 0.941 53.009 52.037 0.052 0.000 0.692 147 A CB -0.231 18.788 19.000 0.031 0.000 0.799 147 A HN 0.444 nan 8.150 nan 0.000 0.458 148 N N -0.950 117.801 118.700 0.086 0.000 2.401 148 N HA 0.163 4.915 4.740 0.020 0.000 0.264 148 N C -1.208 174.374 175.510 0.120 0.000 1.238 148 N CA -0.131 52.964 53.050 0.075 0.000 0.889 148 N CB 0.416 38.930 38.487 0.045 0.000 1.196 148 N HN 0.364 nan 8.380 nan 0.000 0.511 149 F N 2.447 122.383 119.950 -0.023 0.000 2.334 149 F HA 0.501 5.038 4.527 0.017 0.000 0.365 149 F C 0.213 175.995 175.800 -0.029 0.000 1.124 149 F CA -1.097 56.886 58.000 -0.028 0.000 1.166 149 F CB 0.206 39.189 39.000 -0.029 0.000 1.355 149 F HN -0.038 nan 8.300 nan 0.000 0.532 150 A N 3.758 126.389 122.820 -0.314 0.000 2.286 150 A HA 0.449 4.781 4.320 0.020 0.000 0.286 150 A C 0.414 177.757 177.584 -0.402 0.000 1.097 150 A CA -0.245 51.633 52.037 -0.266 0.000 0.821 150 A CB 0.218 19.121 19.000 -0.162 0.000 1.076 150 A HN 0.790 nan 8.150 nan 0.000 0.490 151 D N -1.284 118.972 120.400 -0.241 0.000 2.945 151 D HA -0.164 4.488 4.640 0.020 0.000 0.225 151 D C 0.425 176.581 176.300 -0.239 0.000 1.158 151 D CA 1.347 55.221 54.000 -0.209 0.000 0.805 151 D CB -1.775 38.908 40.800 -0.195 0.000 1.098 151 D HN 1.108 nan 8.370 nan 0.000 0.426 152 A N 0.616 123.299 122.820 -0.227 0.000 2.548 152 A HA 0.234 4.566 4.320 0.020 0.000 0.247 152 A C 0.677 178.246 177.584 -0.026 0.000 1.067 152 A CA 0.701 52.689 52.037 -0.082 0.000 0.757 152 A CB 0.473 19.573 19.000 0.166 0.000 0.996 152 A HN 0.204 nan 8.150 nan 0.000 0.504 153 K N 2.422 122.817 120.400 -0.009 0.000 2.535 153 K HA 0.553 4.886 4.320 0.020 0.000 0.250 153 K C -0.511 176.081 176.600 -0.013 0.000 0.948 153 K CA -0.481 55.795 56.287 -0.019 0.000 0.796 153 K CB 1.699 34.175 32.500 -0.040 0.000 1.216 153 K HN 0.886 nan 8.250 nan 0.000 0.432 154 A N 3.604 126.414 122.820 -0.017 0.000 2.492 154 A HA 0.123 4.455 4.320 0.020 0.000 0.254 154 A C 0.399 177.963 177.584 -0.034 0.000 1.091 154 A CA 0.158 52.178 52.037 -0.029 0.000 0.768 154 A CB 0.240 19.226 19.000 -0.022 0.000 1.028 154 A HN 0.887 nan 8.150 nan 0.000 0.498 155 E N 1.705 121.874 120.200 -0.052 0.000 2.364 155 E HA 0.265 4.627 4.350 0.020 0.000 0.203 155 E C 0.909 177.494 176.600 -0.025 0.000 0.888 155 E CA 1.014 57.387 56.400 -0.044 0.000 0.989 155 E CB 0.957 30.617 29.700 -0.067 0.000 0.985 155 E HN 0.901 nan 8.360 nan 0.000 0.499 156 G N 0.366 109.152 108.800 -0.024 0.000 2.428 156 G HA2 0.466 4.438 3.960 0.020 0.000 0.304 156 G HA3 0.466 4.438 3.960 0.020 0.000 0.304 156 G C -1.417 173.503 174.900 0.033 0.000 1.303 156 G CA -0.932 44.176 45.100 0.012 0.000 0.825 156 G HN -0.110 nan 8.290 nan 0.000 0.484 157 R N 0.094 120.635 120.500 0.068 0.000 2.599 157 R HA 0.612 4.964 4.340 0.020 0.000 0.295 157 R C -1.745 174.642 176.300 0.145 0.000 0.963 157 R CA -0.799 55.361 56.100 0.100 0.000 0.883 157 R CB 2.234 32.580 30.300 0.076 0.000 1.171 157 R HN 0.468 nan 8.270 nan 0.000 0.450 158 D N 0.730 121.255 120.400 0.208 0.000 2.732 158 D HA 0.192 4.844 4.640 0.020 0.000 0.229 158 D C -0.855 175.533 176.300 0.147 0.000 1.152 158 D CA -0.396 53.730 54.000 0.210 0.000 0.854 158 D CB 2.573 43.595 40.800 0.371 0.000 1.590 158 D HN 0.291 nan 8.370 nan 0.000 0.468 159 T N 1.930 116.532 114.554 0.079 0.000 2.814 159 T HA 0.340 4.702 4.350 0.020 0.000 0.297 159 T C 0.315 175.012 174.700 -0.005 0.000 0.956 159 T CA -0.283 61.844 62.100 0.045 0.000 1.123 159 T CB 0.357 69.242 68.868 0.028 0.000 0.902 159 T HN 0.150 nan 8.240 nan 0.000 0.528 160 I N 3.582 124.153 120.570 0.002 0.000 2.418 160 I HA 0.302 4.484 4.170 0.020 0.000 0.287 160 I C 0.585 176.705 176.117 0.005 0.000 1.008 160 I CA -0.877 60.394 61.300 -0.048 0.000 1.104 160 I CB 0.753 38.713 38.000 -0.066 0.000 1.264 160 I HN 0.781 nan 8.210 nan 0.000 0.438 161 N N 4.627 123.315 118.700 -0.020 0.000 2.714 161 N HA -0.227 4.525 4.740 0.020 0.000 0.252 161 N C 1.048 176.569 175.510 0.018 0.000 1.014 161 N CA 0.724 53.769 53.050 -0.008 0.000 0.735 161 N CB -0.655 37.824 38.487 -0.012 0.000 0.924 161 N HN 1.161 nan 8.380 nan 0.000 0.540 162 G N -1.123 107.686 108.800 0.015 0.000 2.162 162 G HA2 -0.346 3.626 3.960 0.020 0.000 0.260 162 G HA3 -0.346 3.626 3.960 0.020 0.000 0.260 162 G C -0.192 174.733 174.900 0.041 0.000 0.976 162 G CA 0.621 45.734 45.100 0.023 0.000 0.655 162 G HN 0.538 nan 8.290 nan 0.000 0.533 163 Q N -0.023 119.811 119.800 0.058 0.000 2.365 163 Q HA 0.425 4.777 4.340 0.020 0.000 0.269 163 Q C -0.637 175.410 176.000 0.078 0.000 1.061 163 Q CA -1.049 54.798 55.803 0.073 0.000 0.816 163 Q CB 1.181 29.983 28.738 0.106 0.000 1.325 163 Q HN 0.180 nan 8.270 nan 0.000 0.446 164 N N 2.337 121.081 118.700 0.073 0.000 2.475 164 N HA 0.105 4.857 4.740 0.020 0.000 0.267 164 N C -0.539 175.036 175.510 0.109 0.000 1.169 164 N CA 0.413 53.513 53.050 0.084 0.000 0.947 164 N CB 0.933 39.460 38.487 0.067 0.000 1.061 164 N HN 0.628 nan 8.380 nan 0.000 0.466 165 T N -0.962 113.680 114.554 0.146 0.000 2.906 165 T HA 0.541 4.903 4.350 0.020 0.000 0.295 165 T C -0.231 174.576 174.700 0.178 0.000 1.075 165 T CA -0.903 61.309 62.100 0.187 0.000 1.005 165 T CB 1.292 70.331 68.868 0.285 0.000 1.136 165 T HN 0.084 nan 8.240 nan 0.000 0.498 166 I N 2.070 122.716 120.570 0.126 0.000 2.315 166 I HA 0.407 4.589 4.170 0.020 0.000 0.291 166 I C 0.680 176.777 176.117 -0.032 0.000 1.006 166 I CA -0.678 60.653 61.300 0.051 0.000 1.265 166 I CB 1.167 39.175 38.000 0.013 0.000 1.387 166 I HN 0.785 nan 8.210 nan 0.000 0.475 167 R N 6.988 127.413 120.500 -0.126 0.000 2.265 167 R HA 0.621 4.973 4.340 0.020 0.000 0.314 167 R C -1.148 174.956 176.300 -0.327 0.000 1.053 167 R CA -0.253 55.554 56.100 -0.488 0.000 0.931 167 R CB 0.664 30.689 30.300 -0.460 0.000 1.024 167 R HN 0.576 nan 8.270 nan 0.000 0.457 168 I N 3.661 124.012 120.570 -0.364 0.000 2.499 168 I HA 0.172 4.354 4.170 0.020 0.000 0.288 168 I C -0.189 175.913 176.117 -0.025 0.000 1.048 168 I CA -0.707 60.517 61.300 -0.126 0.000 1.062 168 I CB 2.265 40.245 38.000 -0.033 0.000 1.238 168 I HN 0.707 nan 8.210 nan 0.000 0.426 169 S N 3.976 119.683 115.700 0.013 0.000 2.646 169 S HA 0.957 5.439 4.470 0.020 0.000 0.276 169 S C -0.030 174.568 174.600 -0.003 0.000 1.222 169 S CA -0.272 57.951 58.200 0.038 0.000 1.014 169 S CB 2.084 65.259 63.200 -0.042 0.000 0.991 169 S HN 0.995 nan 8.310 nan 0.000 0.533 170 G N 0.730 109.418 108.800 -0.188 0.000 2.341 170 G HA2 0.495 4.467 3.960 0.020 0.000 0.299 170 G HA3 0.495 4.467 3.960 0.020 0.000 0.299 170 G C -2.168 172.431 174.900 -0.502 0.000 1.274 170 G CA -1.018 43.629 45.100 -0.755 0.000 0.853 170 G HN 0.707 nan 8.290 nan 0.000 0.493 171 K N -0.035 120.029 120.400 -0.560 0.000 2.471 171 K HA 0.602 4.934 4.320 0.020 0.000 0.252 171 K C -1.002 175.497 176.600 -0.167 0.000 0.938 171 K CA -0.692 55.453 56.287 -0.236 0.000 0.796 171 K CB 2.921 35.326 32.500 -0.158 0.000 1.161 171 K HN 0.294 nan 8.250 nan 0.000 0.425 172 V N 2.515 122.421 119.914 -0.013 0.000 2.465 172 V HA 0.103 4.235 4.120 0.020 0.000 0.279 172 V C 0.456 176.548 176.094 -0.003 0.000 1.045 172 V CA -0.657 61.669 62.300 0.042 0.000 0.938 172 V CB 1.335 33.203 31.823 0.076 0.000 0.986 172 V HN 0.969 nan 8.190 nan 0.000 0.467 173 S N 4.256 119.958 115.700 0.002 0.000 2.558 173 S HA 0.154 4.636 4.470 0.020 0.000 0.291 173 S C 1.427 176.024 174.600 -0.005 0.000 1.306 173 S CA 0.134 58.333 58.200 -0.003 0.000 1.056 173 S CB 0.972 64.174 63.200 0.003 0.000 0.836 173 S HN 1.183 nan 8.310 nan 0.000 0.504 174 A N 2.287 125.109 122.820 0.004 0.000 1.908 174 A HA -0.193 4.139 4.320 0.020 0.000 0.218 174 A C 2.325 179.917 177.584 0.012 0.000 1.181 174 A CA 1.875 53.921 52.037 0.015 0.000 0.627 174 A CB -1.148 17.870 19.000 0.030 0.000 0.818 174 A HN 0.997 nan 8.150 nan 0.000 0.445 175 Q N -0.635 119.172 119.800 0.011 0.000 2.050 175 Q HA -0.153 4.199 4.340 0.020 0.000 0.202 175 Q C 2.229 178.234 176.000 0.008 0.000 0.980 175 Q CA 1.758 57.569 55.803 0.013 0.000 0.840 175 Q CB -0.361 28.384 28.738 0.012 0.000 0.898 175 Q HN 0.607 nan 8.270 nan 0.000 0.424 176 A N -0.080 122.742 122.820 0.003 0.000 1.902 176 A HA -0.135 4.197 4.320 0.020 0.000 0.217 176 A C 2.212 179.785 177.584 -0.020 0.000 1.181 176 A CA 1.534 53.572 52.037 0.001 0.000 0.623 176 A CB -0.726 18.280 19.000 0.010 0.000 0.818 176 A HN 0.319 nan 8.150 nan 0.000 0.443 177 V N 0.975 120.857 119.914 -0.054 0.000 2.295 177 V HA -0.250 3.883 4.120 0.020 0.000 0.246 177 V C 2.218 178.271 176.094 -0.068 0.000 1.049 177 V CA 2.148 64.365 62.300 -0.138 0.000 1.024 177 V CB -0.930 30.736 31.823 -0.261 0.000 0.648 177 V HN 0.551 nan 8.190 nan 0.000 0.447 178 N N -0.154 118.547 118.700 0.001 0.000 2.309 178 N HA -0.153 4.599 4.740 0.020 0.000 0.182 178 N C 1.899 177.444 175.510 0.058 0.000 1.018 178 N CA 1.099 54.182 53.050 0.055 0.000 0.876 178 N CB -0.231 38.292 38.487 0.060 0.000 0.972 178 N HN 0.603 nan 8.380 nan 0.000 0.434 179 Q N 0.022 119.845 119.800 0.039 0.000 2.123 179 Q HA 0.082 4.434 4.340 0.020 0.000 0.199 179 Q C 1.922 177.966 176.000 0.073 0.000 0.966 179 Q CA 0.618 56.447 55.803 0.043 0.000 0.845 179 Q CB 0.250 29.002 28.738 0.024 0.000 0.907 179 Q HN 0.356 nan 8.270 nan 0.000 0.439 180 I N -0.776 119.839 120.570 0.075 0.000 2.852 180 I HA 0.050 4.232 4.170 0.020 0.000 0.264 180 I C 0.024 176.255 176.117 0.190 0.000 1.179 180 I CA 0.181 61.560 61.300 0.133 0.000 1.480 180 I CB 0.544 38.588 38.000 0.073 0.000 1.111 180 I HN -0.044 nan 8.210 nan 0.000 0.441 181 A N 0.602 123.490 122.820 0.113 0.000 3.127 181 A HA 0.458 4.790 4.320 0.020 0.000 0.319 181 A C -2.036 175.647 177.584 0.165 0.000 1.104 181 A CA -0.958 51.149 52.037 0.116 0.000 0.802 181 A CB -0.103 18.942 19.000 0.074 0.000 1.193 181 A HN 0.034 nan 8.150 nan 0.000 0.479 182 P HA -0.157 nan 4.420 nan 0.000 0.216 182 P C -1.476 175.906 177.300 0.136 0.000 1.154 182 P CA 1.759 64.942 63.100 0.138 0.000 0.865 182 P CB -0.572 31.205 31.700 0.128 0.000 0.789 183 P HA -0.149 nan 4.420 nan 0.000 0.223 183 P C 1.241 178.588 177.300 0.078 0.000 1.144 183 P CA 0.982 64.124 63.100 0.071 0.000 0.783 183 P CB -0.586 31.131 31.700 0.030 0.000 0.771 184 F N 0.041 119.995 119.950 0.007 0.000 2.161 184 F HA -0.147 4.391 4.527 0.020 0.000 0.300 184 F C 0.904 176.711 175.800 0.011 0.000 1.089 184 F CA 1.329 59.334 58.000 0.009 0.000 1.282 184 F CB -0.802 38.209 39.000 0.017 0.000 1.010 184 F HN -0.107 nan 8.300 nan 0.000 0.485 185 N N -0.353 118.462 118.700 0.191 0.000 2.725 185 N HA -0.194 4.559 4.740 0.020 0.000 0.251 185 N C -0.473 175.110 175.510 0.122 0.000 1.031 185 N CA 0.549 53.666 53.050 0.111 0.000 0.720 185 N CB -1.324 37.193 38.487 0.050 0.000 0.930 185 N HN 0.293 nan 8.380 nan 0.000 0.543 186 A N -0.299 122.630 122.820 0.182 0.000 2.462 186 A HA 0.460 4.792 4.320 0.020 0.000 0.243 186 A C 1.373 179.010 177.584 0.088 0.000 1.076 186 A CA 0.716 52.849 52.037 0.160 0.000 0.773 186 A CB 0.269 19.372 19.000 0.173 0.000 1.010 186 A HN 0.557 nan 8.150 nan 0.000 0.493 187 T N -1.342 113.253 114.554 0.068 0.000 3.145 187 T HA 0.388 4.750 4.350 0.020 0.000 0.281 187 T C 0.054 174.776 174.700 0.035 0.000 1.003 187 T CA 0.160 62.285 62.100 0.043 0.000 0.901 187 T CB -0.575 68.312 68.868 0.033 0.000 1.112 187 T HN 0.951 nan 8.240 nan 0.000 0.535 188 Q N -0.417 119.409 119.800 0.043 0.000 2.534 188 Q HA 0.620 4.972 4.340 0.020 0.000 0.290 188 Q C -3.420 172.600 176.000 0.032 0.000 0.991 188 Q CA -2.477 53.344 55.803 0.031 0.000 0.783 188 Q CB 0.632 29.387 28.738 0.030 0.000 1.470 188 Q HN -0.087 nan 8.270 nan 0.000 0.406 189 P HA 0.082 nan 4.420 nan 0.000 0.268 189 P C -0.940 176.371 177.300 0.018 0.000 1.205 189 P CA -0.179 62.922 63.100 0.003 0.000 0.771 189 P CB 0.621 32.309 31.700 -0.021 0.000 0.858 190 V N 6.077 126.000 119.914 0.016 0.000 2.370 190 V HA 0.280 4.413 4.120 0.020 0.000 0.279 190 V C -2.068 174.046 176.094 0.034 0.000 1.029 190 V CA -2.086 60.242 62.300 0.046 0.000 0.870 190 V CB 1.197 33.027 31.823 0.013 0.000 0.984 190 V HN 0.519 nan 8.190 nan 0.000 0.451 191 P HA 0.356 nan 4.420 nan 0.000 0.265 191 P C -0.555 176.790 177.300 0.074 0.000 1.193 191 P CA 0.304 63.425 63.100 0.035 0.000 0.765 191 P CB 0.703 32.428 31.700 0.042 0.000 0.823 192 A N 2.229 125.106 122.820 0.095 0.000 2.594 192 A HA 0.800 5.132 4.320 0.020 0.000 0.291 192 A C -1.048 176.646 177.584 0.183 0.000 1.105 192 A CA -0.397 51.744 52.037 0.174 0.000 0.694 192 A CB 1.273 20.445 19.000 0.287 0.000 1.291 192 A HN 0.386 nan 8.150 nan 0.000 0.410 193 T N 0.923 115.537 114.554 0.100 0.000 2.881 193 T HA 0.633 4.995 4.350 0.020 0.000 0.290 193 T C -0.525 174.055 174.700 -0.200 0.000 1.000 193 T CA -0.303 61.726 62.100 -0.118 0.000 0.978 193 T CB 1.246 69.934 68.868 -0.300 0.000 0.997 193 T HN 1.650 nan 8.240 nan 0.000 0.443 194 V N -0.351 119.349 119.914 -0.356 0.000 2.769 194 V HA 0.753 4.885 4.120 0.020 0.000 0.312 194 V C -1.284 174.623 176.094 -0.311 0.000 1.061 194 V CA -1.046 61.103 62.300 -0.251 0.000 0.931 194 V CB 2.251 33.821 31.823 -0.421 0.000 1.010 194 V HN 0.896 nan 8.190 nan 0.000 0.433 195 W N 3.641 124.922 121.300 -0.032 0.000 2.411 195 W HA 0.700 5.366 4.660 0.011 0.000 0.317 195 W C -0.941 175.581 176.519 0.005 0.000 1.030 195 W CA -0.611 56.737 57.345 0.004 0.000 1.239 195 W CB 2.053 31.533 29.460 0.034 0.000 1.304 195 W HN 0.545 nan 8.180 nan 0.000 0.437 196 I N 2.598 123.261 120.570 0.155 0.000 2.474 196 I HA 0.143 4.325 4.170 0.020 0.000 0.294 196 I C 0.410 176.601 176.117 0.122 0.000 1.005 196 I CA -1.047 60.313 61.300 0.100 0.000 1.113 196 I CB 1.968 39.979 38.000 0.018 0.000 1.289 196 I HN 0.185 nan 8.210 nan 0.000 0.436 197 Q N 4.194 124.055 119.800 0.102 0.000 2.269 197 Q HA -0.091 4.261 4.340 0.020 0.000 0.300 197 Q C 0.961 177.068 176.000 0.177 0.000 1.070 197 Q CA 0.427 56.288 55.803 0.096 0.000 0.957 197 Q CB 0.841 29.568 28.738 -0.018 0.000 1.131 197 Q HN 0.568 nan 8.270 nan 0.000 0.377 198 E N 1.839 122.125 120.200 0.142 0.000 2.106 198 E HA -0.136 4.227 4.350 0.020 0.000 0.192 198 E C 0.321 177.059 176.600 0.230 0.000 0.984 198 E CA 1.384 57.878 56.400 0.157 0.000 0.806 198 E CB 0.441 30.199 29.700 0.098 0.000 0.750 198 E HN 0.745 nan 8.360 nan 0.000 0.458 199 T N -4.150 110.461 114.554 0.094 0.000 2.883 199 T HA 0.653 5.015 4.350 0.020 0.000 0.284 199 T C 0.907 175.427 174.700 -0.300 0.000 1.041 199 T CA -0.458 61.625 62.100 -0.028 0.000 1.007 199 T CB 1.577 70.436 68.868 -0.014 0.000 1.220 199 T HN 0.308 nan 8.240 nan 0.000 0.552 200 G N 0.949 109.547 108.800 -0.336 0.000 2.536 200 G HA2 -0.267 3.705 3.960 0.020 0.000 0.280 200 G HA3 -0.267 3.705 3.960 0.020 0.000 0.280 200 G C 0.298 174.887 174.900 -0.519 0.000 1.152 200 G CA 0.534 45.440 45.100 -0.323 0.000 0.970 200 G HN 0.766 nan 8.290 nan 0.000 0.549 201 D N 1.511 121.669 120.400 -0.403 0.000 2.347 201 D HA 0.126 4.778 4.640 0.020 0.000 0.213 201 D C 0.911 177.019 176.300 -0.321 0.000 0.985 201 D CA 1.050 54.839 54.000 -0.352 0.000 0.879 201 D CB -0.285 40.337 40.800 -0.297 0.000 0.919 201 D HN 0.596 nan 8.370 nan 0.000 0.526 202 H N 0.386 119.361 119.070 -0.157 0.000 2.713 202 H HA -0.148 4.419 4.556 0.018 0.000 0.311 202 H C 0.102 175.310 175.328 -0.200 0.000 1.175 202 H CA 0.509 56.474 56.048 -0.138 0.000 1.143 202 H CB -1.992 27.716 29.762 -0.090 0.000 1.434 202 H HN 0.322 nan 8.280 nan 0.000 0.418 203 Q N 0.273 119.901 119.800 -0.287 0.000 2.454 203 Q HA 0.177 4.529 4.340 0.020 0.000 0.247 203 Q C 0.978 176.887 176.000 -0.152 0.000 1.028 203 Q CA -0.681 54.864 55.803 -0.431 0.000 0.910 203 Q CB 1.126 29.120 28.738 -1.241 0.000 1.276 203 Q HN 0.309 nan 8.270 nan 0.000 0.489 204 L N 1.388 122.590 121.223 -0.034 0.000 2.385 204 L HA 0.150 4.502 4.340 0.020 0.000 0.281 204 L C 0.622 177.663 176.870 0.285 0.000 1.106 204 L CA 0.556 55.459 54.840 0.105 0.000 0.856 204 L CB 0.320 42.435 42.059 0.093 0.000 1.186 204 L HN 0.741 nan 8.230 nan 0.000 0.453 205 A N 4.542 127.539 122.820 0.294 0.000 1.943 205 A HA 0.116 4.449 4.320 0.020 0.000 0.213 205 A C 0.837 178.565 177.584 0.239 0.000 1.181 205 A CA 0.663 52.922 52.037 0.369 0.000 0.653 205 A CB -0.069 19.108 19.000 0.296 0.000 0.833 205 A HN 0.746 nan 8.150 nan 0.000 0.451 206 Q N -2.252 117.701 119.800 0.255 0.000 2.426 206 Q HA 0.599 4.951 4.340 0.020 0.000 0.278 206 Q C -1.840 174.394 176.000 0.391 0.000 1.007 206 Q CA -0.325 55.597 55.803 0.197 0.000 0.850 206 Q CB 1.954 30.615 28.738 -0.127 0.000 1.427 206 Q HN 0.548 nan 8.270 nan 0.000 0.391 207 A N 2.602 125.589 122.820 0.279 0.000 2.486 207 A HA 0.707 5.039 4.320 0.020 0.000 0.300 207 A C -1.811 175.922 177.584 0.248 0.000 1.048 207 A CA -0.549 51.643 52.037 0.258 0.000 0.696 207 A CB 2.008 21.068 19.000 0.100 0.000 1.278 207 A HN 0.699 nan 8.150 nan 0.000 0.405 208 Q N 1.496 121.452 119.800 0.260 0.000 2.315 208 Q HA 0.767 5.119 4.340 0.020 0.000 0.273 208 Q C -2.139 173.951 176.000 0.150 0.000 1.053 208 Q CA -0.695 55.234 55.803 0.211 0.000 0.817 208 Q CB 1.721 30.629 28.738 0.282 0.000 1.326 208 Q HN 0.599 nan 8.270 nan 0.000 0.423 209 L N 2.513 123.814 121.223 0.130 0.000 2.305 209 L HA 0.488 4.840 4.340 0.020 0.000 0.284 209 L C -0.922 176.113 176.870 0.275 0.000 1.013 209 L CA -0.928 53.976 54.840 0.106 0.000 0.819 209 L CB 1.731 43.698 42.059 -0.153 0.000 1.227 209 L HN 0.725 nan 8.230 nan 0.000 0.417 210 D N 2.353 122.899 120.400 0.242 0.000 2.329 210 D HA 0.172 4.825 4.640 0.020 0.000 0.232 210 D C 0.507 176.966 176.300 0.265 0.000 1.088 210 D CA -0.294 53.839 54.000 0.222 0.000 0.835 210 D CB 1.334 42.217 40.800 0.138 0.000 1.078 210 D HN 0.349 nan 8.370 nan 0.000 0.495 211 R N 2.530 123.146 120.500 0.193 0.000 2.356 211 R HA 0.332 4.684 4.340 0.020 0.000 0.234 211 R C 0.501 176.809 176.300 0.014 0.000 0.929 211 R CA 0.416 56.550 56.100 0.057 0.000 1.084 211 R CB -0.260 29.843 30.300 -0.330 0.000 1.105 211 R HN 0.671 nan 8.270 nan 0.000 0.515 212 G N -0.577 108.248 108.800 0.042 0.000 2.733 212 G HA2 -0.223 3.749 3.960 0.020 0.000 0.686 212 G HA3 -0.223 3.749 3.960 0.020 0.000 0.686 212 G C 0.014 174.916 174.900 0.003 0.000 1.373 212 G CA -0.451 44.663 45.100 0.023 0.000 0.838 212 G HN 0.216 nan 8.290 nan 0.000 0.588 213 S N -1.283 114.420 115.700 0.006 0.000 3.672 213 S HA 0.135 4.617 4.470 0.020 0.000 0.319 213 S C 2.759 177.358 174.600 -0.001 0.000 1.151 213 S CA 1.953 60.153 58.200 -0.001 0.000 0.911 213 S CB -1.409 61.783 63.200 -0.013 0.000 0.939 213 S HN 2.981 nan 8.310 nan 0.000 0.524 214 G N 0.153 108.959 108.800 0.011 0.000 2.162 214 G HA2 -0.329 3.643 3.960 0.020 0.000 0.260 214 G HA3 -0.329 3.643 3.960 0.020 0.000 0.260 214 G C -0.354 174.552 174.900 0.010 0.000 0.976 214 G CA 0.366 45.474 45.100 0.014 0.000 0.655 214 G HN 0.782 nan 8.290 nan 0.000 0.533 215 N N 0.572 119.272 118.700 -0.001 0.000 2.421 215 N HA 0.652 5.404 4.740 0.020 0.000 0.285 215 N C -0.093 175.425 175.510 0.013 0.000 1.027 215 N CA 0.196 53.235 53.050 -0.018 0.000 0.918 215 N CB 1.645 40.092 38.487 -0.068 0.000 1.152 215 N HN 0.568 nan 8.380 nan 0.000 0.485 216 S N 0.030 115.753 115.700 0.039 0.000 2.611 216 S HA 0.594 5.077 4.470 0.020 0.000 0.268 216 S C -1.484 173.191 174.600 0.126 0.000 1.156 216 S CA -0.834 57.437 58.200 0.119 0.000 0.817 216 S CB 1.280 64.558 63.200 0.130 0.000 1.122 216 S HN 0.152 nan 8.310 nan 0.000 0.466 217 V N 1.427 121.460 119.914 0.197 0.000 2.638 217 V HA 0.710 4.842 4.120 0.020 0.000 0.306 217 V C -0.701 175.465 176.094 0.120 0.000 1.052 217 V CA -0.401 61.987 62.300 0.147 0.000 0.885 217 V CB 1.502 33.441 31.823 0.193 0.000 0.999 217 V HN 0.983 nan 8.190 nan 0.000 0.424 218 Q N 4.506 124.352 119.800 0.077 0.000 2.347 218 Q HA 0.771 5.123 4.340 0.020 0.000 0.271 218 Q C -1.461 174.558 176.000 0.032 0.000 1.064 218 Q CA -0.668 55.178 55.803 0.072 0.000 0.800 218 Q CB 2.497 31.269 28.738 0.058 0.000 1.304 218 Q HN 0.833 nan 8.270 nan 0.000 0.438 219 M N 2.709 122.332 119.600 0.038 0.000 2.395 219 M HA 0.506 4.998 4.480 0.020 0.000 0.307 219 M C -1.529 174.777 176.300 0.011 0.000 1.091 219 M CA -0.298 55.010 55.300 0.013 0.000 0.919 219 M CB 2.415 35.027 32.600 0.019 0.000 1.662 219 M HN 0.638 nan 8.290 nan 0.000 0.440 220 T N 5.562 120.103 114.554 -0.022 0.000 2.779 220 T HA 0.624 4.986 4.350 0.020 0.000 0.280 220 T C -0.743 173.942 174.700 -0.025 0.000 0.987 220 T CA -0.512 61.571 62.100 -0.028 0.000 0.966 220 T CB 0.930 69.757 68.868 -0.068 0.000 0.933 220 T HN 0.509 nan 8.240 nan 0.000 0.442 221 L N 2.987 124.216 121.223 0.011 0.000 2.331 221 L HA 0.827 5.179 4.340 0.020 0.000 0.275 221 L C 0.417 177.062 176.870 -0.375 0.000 1.022 221 L CA -0.288 54.500 54.840 -0.087 0.000 0.812 221 L CB 1.865 43.994 42.059 0.117 0.000 1.257 221 L HN 0.872 nan 8.230 nan 0.000 0.435 222 S N -0.514 114.702 115.700 -0.805 0.000 2.636 222 S HA 0.540 5.023 4.470 0.020 0.000 0.268 222 S C -0.895 173.041 174.600 -1.106 0.000 1.159 222 S CA -1.097 56.351 58.200 -1.254 0.000 0.815 222 S CB 1.413 64.314 63.200 -0.498 0.000 1.130 222 S HN 0.573 nan 8.310 nan 0.000 0.471 223 K N 0.028 119.969 120.400 -0.765 0.000 3.071 223 K HA -0.116 4.216 4.320 0.020 0.000 0.265 223 K C -0.749 175.746 176.600 -0.176 0.000 1.060 223 K CA 0.945 57.054 56.287 -0.295 0.000 0.767 223 K CB -1.672 30.708 32.500 -0.201 0.000 1.241 223 K HN 0.641 nan 8.250 nan 0.000 0.486 224 W N 1.002 122.325 121.300 0.038 0.000 2.385 224 W HA 0.067 4.737 4.660 0.018 0.000 0.336 224 W C 1.413 177.949 176.519 0.028 0.000 1.351 224 W CA 1.614 58.980 57.345 0.036 0.000 1.295 224 W CB 0.084 29.561 29.460 0.028 0.000 1.239 224 W HN 0.663 nan 8.180 nan 0.000 0.565 225 G N 1.823 110.747 108.800 0.206 0.000 2.176 225 G HA2 -0.314 3.658 3.960 0.020 0.000 0.253 225 G HA3 -0.314 3.658 3.960 0.020 0.000 0.253 225 G C 0.311 175.261 174.900 0.083 0.000 0.979 225 G CA 0.187 45.367 45.100 0.134 0.000 0.641 225 G HN 0.662 nan 8.290 nan 0.000 0.530 226 E N 0.373 120.611 120.200 0.062 0.000 2.459 226 E HA 0.376 4.738 4.350 0.020 0.000 0.264 226 E C 0.341 176.961 176.600 0.034 0.000 1.055 226 E CA 0.039 56.459 56.400 0.032 0.000 0.957 226 E CB 0.610 30.314 29.700 0.007 0.000 0.952 226 E HN 0.177 nan 8.360 nan 0.000 0.448 227 K N 1.896 122.310 120.400 0.023 0.000 2.298 227 K HA 0.178 4.510 4.320 0.020 0.000 0.280 227 K C -1.340 175.271 176.600 0.017 0.000 1.032 227 K CA -0.409 55.891 56.287 0.021 0.000 0.958 227 K CB 1.146 33.653 32.500 0.012 0.000 0.978 227 K HN 0.430 nan 8.250 nan 0.000 0.472 228 V N 5.933 125.861 119.914 0.024 0.000 2.376 228 V HA 0.171 4.304 4.120 0.020 0.000 0.287 228 V C 0.874 176.974 176.094 0.010 0.000 1.015 228 V CA -0.571 61.741 62.300 0.020 0.000 0.834 228 V CB 1.038 32.884 31.823 0.038 0.000 1.001 228 V HN 0.924 nan 8.190 nan 0.000 0.428 229 Q N 4.474 124.264 119.800 -0.017 0.000 2.013 229 Q HA 0.145 4.497 4.340 0.020 0.000 0.195 229 Q C 0.324 176.272 176.000 -0.087 0.000 0.974 229 Q CA 1.606 57.382 55.803 -0.045 0.000 0.826 229 Q CB 0.581 29.284 28.738 -0.058 0.000 0.895 229 Q HN 0.605 nan 8.270 nan 0.000 0.448 230 V N 0.000 119.851 119.914 -0.105 0.000 2.409 230 V HA 0.000 4.132 4.120 0.020 0.000 0.244 230 V CA 0.000 62.206 62.300 -0.157 0.000 1.235 230 V CB 0.000 31.759 31.823 -0.107 0.000 1.184 230 V HN 0.000 nan 8.190 nan 0.000 0.556