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 3hde_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPPSLRKAVA AAIGGGAIAI ASVLITGPSG NDGLEGVSYI PYKDIVGVWT DATA SEQUENCE VcHGHTGKDI MLGKTYTKAE cKALLNKDLA TVARQINPYI KVDIPETMRG DATA SEQUENCE ALYSFVYNVG AGNFRTSTLL RKINQGDIKG AcDQLRRWTY AGGKQWKGLM DATA SEQUENCE TRREIEREIc LWGQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 P HA 0.422 nan 4.420 nan 0.000 0.271 2 P C -1.915 175.410 177.300 0.042 0.000 1.238 2 P CA -0.589 62.532 63.100 0.035 0.000 0.794 2 P CB 0.248 31.968 31.700 0.033 0.000 0.959 3 P HA -0.136 nan 4.420 nan 0.000 0.228 3 P C 1.266 178.596 177.300 0.051 0.000 1.151 3 P CA 1.149 64.272 63.100 0.039 0.000 0.770 3 P CB -0.132 31.583 31.700 0.025 0.000 0.786 4 S N -1.162 114.565 115.700 0.045 0.000 2.395 4 S HA -0.076 4.374 4.470 -0.034 0.000 0.225 4 S C 1.815 176.446 174.600 0.051 0.000 1.027 4 S CA 0.544 58.770 58.200 0.043 0.000 0.965 4 S CB -1.300 61.920 63.200 0.033 0.000 0.812 4 S HN 0.020 nan 8.310 nan 0.000 0.482 5 L N 2.157 123.416 121.223 0.060 0.000 2.072 5 L HA 0.130 4.449 4.340 -0.034 0.000 0.205 5 L C 3.206 180.148 176.870 0.119 0.000 1.079 5 L CA 1.837 56.719 54.840 0.070 0.000 0.752 5 L CB -1.100 41.002 42.059 0.072 0.000 0.906 5 L HN 0.480 nan 8.230 nan 0.000 0.436 6 R N 0.269 120.860 120.500 0.153 0.000 2.122 6 R HA -0.256 4.064 4.340 -0.034 0.000 0.236 6 R C 2.415 178.855 176.300 0.233 0.000 1.129 6 R CA 2.965 59.213 56.100 0.248 0.000 0.925 6 R CB -2.037 28.346 30.300 0.139 0.000 0.850 6 R HN 0.502 nan 8.270 nan 0.000 0.431 7 K N 0.142 120.621 120.400 0.131 0.000 2.063 7 K HA 0.209 4.508 4.320 -0.034 0.000 0.208 7 K C 2.699 179.338 176.600 0.065 0.000 1.048 7 K CA 2.185 58.529 56.287 0.096 0.000 0.928 7 K CB -1.170 31.366 32.500 0.060 0.000 0.713 7 K HN 0.964 nan 8.250 nan 0.000 0.442 8 A N 0.363 123.210 122.820 0.045 0.000 1.897 8 A HA 0.088 4.388 4.320 -0.034 0.000 0.215 8 A C 2.592 180.151 177.584 -0.041 0.000 1.181 8 A CA 1.606 53.645 52.037 0.004 0.000 0.620 8 A CB -0.347 18.654 19.000 0.001 0.000 0.821 8 A HN 0.302 nan 8.150 nan 0.000 0.443 9 V N 0.035 119.911 119.914 -0.063 0.000 2.427 9 V HA -0.230 3.870 4.120 -0.034 0.000 0.248 9 V C 3.051 178.962 176.094 -0.304 0.000 1.051 9 V CA 1.776 63.941 62.300 -0.224 0.000 1.048 9 V CB -1.211 30.411 31.823 -0.335 0.000 0.666 9 V HN 0.603 nan 8.190 nan 0.000 0.456 10 A N 0.168 122.902 122.820 -0.143 0.000 1.917 10 A HA -0.199 4.101 4.320 -0.034 0.000 0.219 10 A C 2.416 179.966 177.584 -0.058 0.000 1.182 10 A CA 2.307 54.321 52.037 -0.039 0.000 0.633 10 A CB -0.766 18.342 19.000 0.180 0.000 0.819 10 A HN 0.589 nan 8.150 nan 0.000 0.448 11 A N -0.479 122.316 122.820 -0.041 0.000 1.930 11 A HA 0.244 4.544 4.320 -0.034 0.000 0.217 11 A C 2.378 179.923 177.584 -0.066 0.000 1.175 11 A CA 1.790 53.805 52.037 -0.037 0.000 0.627 11 A CB -0.798 18.190 19.000 -0.020 0.000 0.815 11 A HN 1.098 nan 8.150 nan 0.000 0.443 12 A N -0.448 122.311 122.820 -0.102 0.000 2.167 12 A HA 0.136 4.435 4.320 -0.034 0.000 0.214 12 A C 1.915 179.418 177.584 -0.135 0.000 1.151 12 A CA 0.787 52.757 52.037 -0.111 0.000 0.735 12 A CB -0.573 18.352 19.000 -0.124 0.000 0.802 12 A HN 0.490 nan 8.150 nan 0.000 0.467 13 I N -0.099 120.368 120.570 -0.172 0.000 2.194 13 I HA -0.264 3.885 4.170 -0.034 0.000 0.246 13 I C 2.603 178.654 176.117 -0.110 0.000 1.093 13 I CA 1.369 62.557 61.300 -0.185 0.000 1.355 13 I CB -0.464 37.407 38.000 -0.214 0.000 1.046 13 I HN 0.416 nan 8.210 nan 0.000 0.413 14 G N -0.044 108.712 108.800 -0.075 0.000 2.498 14 G HA2 -0.148 3.792 3.960 -0.034 0.000 0.219 14 G HA3 -0.148 3.792 3.960 -0.034 0.000 0.219 14 G C 1.504 176.377 174.900 -0.044 0.000 1.119 14 G CA 0.734 45.805 45.100 -0.048 0.000 0.766 14 G HN 0.539 nan 8.290 nan 0.000 0.552 15 G N -0.688 108.080 108.800 -0.053 0.000 3.042 15 G HA2 0.458 4.398 3.960 -0.034 0.000 0.212 15 G HA3 0.458 4.398 3.960 -0.034 0.000 0.212 15 G C 0.906 175.783 174.900 -0.039 0.000 1.166 15 G CA 0.514 45.589 45.100 -0.041 0.000 0.767 15 G HN 1.234 nan 8.290 nan 0.000 0.546 16 G N -1.095 107.671 108.800 -0.057 0.000 2.728 16 G HA2 0.222 4.162 3.960 -0.034 0.000 0.294 16 G HA3 0.222 4.162 3.960 -0.034 0.000 0.294 16 G C 1.093 175.952 174.900 -0.069 0.000 1.342 16 G CA 0.144 45.212 45.100 -0.054 0.000 0.866 16 G HN 1.097 nan 8.290 nan 0.000 0.534 17 A N -0.582 122.194 122.820 -0.074 0.000 1.917 17 A HA -0.022 4.277 4.320 -0.034 0.000 0.219 17 A C 2.579 180.193 177.584 0.050 0.000 1.182 17 A CA 2.853 54.794 52.037 -0.161 0.000 0.633 17 A CB -0.434 18.339 19.000 -0.379 0.000 0.819 17 A HN 1.672 nan 8.150 nan 0.000 0.448 18 I N -0.787 119.912 120.570 0.215 0.000 2.202 18 I HA -0.181 3.969 4.170 -0.034 0.000 0.242 18 I C 2.672 178.819 176.117 0.050 0.000 1.091 18 I CA 1.423 62.842 61.300 0.198 0.000 1.368 18 I CB -0.178 37.881 38.000 0.098 0.000 1.058 18 I HN 0.317 nan 8.210 nan 0.000 0.410 19 A N 0.887 123.707 122.820 -0.001 0.000 1.902 19 A HA -0.191 4.109 4.320 -0.034 0.000 0.217 19 A C 2.238 179.780 177.584 -0.070 0.000 1.181 19 A CA 1.937 53.948 52.037 -0.043 0.000 0.623 19 A CB -1.001 17.968 19.000 -0.051 0.000 0.818 19 A HN 0.548 nan 8.150 nan 0.000 0.443 20 I N -0.311 120.205 120.570 -0.090 0.000 2.226 20 I HA -0.272 3.877 4.170 -0.034 0.000 0.245 20 I C 2.983 179.041 176.117 -0.098 0.000 1.100 20 I CA 1.036 62.255 61.300 -0.135 0.000 1.374 20 I CB -0.395 37.484 38.000 -0.201 0.000 1.057 20 I HN 0.356 nan 8.210 nan 0.000 0.413 21 A N -0.139 122.655 122.820 -0.044 0.000 1.877 21 A HA -0.257 4.043 4.320 -0.034 0.000 0.216 21 A C 2.500 180.034 177.584 -0.082 0.000 1.186 21 A CA 2.283 54.313 52.037 -0.011 0.000 0.620 21 A CB -0.907 18.184 19.000 0.153 0.000 0.822 21 A HN 0.390 nan 8.150 nan 0.000 0.443 22 S N -0.691 114.954 115.700 -0.091 0.000 2.359 22 S HA -0.157 4.292 4.470 -0.034 0.000 0.224 22 S C 1.929 176.439 174.600 -0.150 0.000 1.035 22 S CA 1.747 59.857 58.200 -0.150 0.000 1.018 22 S CB -0.552 62.575 63.200 -0.121 0.000 0.876 22 S HN 0.316 nan 8.310 nan 0.000 0.448 23 V N 2.122 121.970 119.914 -0.109 0.000 2.332 23 V HA -0.184 3.916 4.120 -0.034 0.000 0.248 23 V C 2.382 178.428 176.094 -0.079 0.000 1.055 23 V CA 1.956 64.202 62.300 -0.089 0.000 1.038 23 V CB -0.659 31.116 31.823 -0.080 0.000 0.651 23 V HN 0.488 nan 8.190 nan 0.000 0.450 24 L N -1.027 120.150 121.223 -0.076 0.000 2.046 24 L HA -0.192 4.128 4.340 -0.034 0.000 0.208 24 L C 2.314 179.145 176.870 -0.065 0.000 1.077 24 L CA 1.735 56.546 54.840 -0.049 0.000 0.747 24 L CB -0.407 41.632 42.059 -0.032 0.000 0.896 24 L HN 0.286 nan 8.230 nan 0.000 0.432 25 I N -0.596 119.897 120.570 -0.129 0.000 2.333 25 I HA -0.208 3.942 4.170 -0.034 0.000 0.246 25 I C 2.468 178.486 176.117 -0.165 0.000 1.106 25 I CA 1.718 62.914 61.300 -0.173 0.000 1.411 25 I CB -0.136 37.656 38.000 -0.347 0.000 1.082 25 I HN 0.362 nan 8.210 nan 0.000 0.420 26 T N -1.993 112.429 114.554 -0.219 0.000 3.044 26 T HA 0.399 4.729 4.350 -0.034 0.000 0.250 26 T C 1.027 175.695 174.700 -0.054 0.000 1.081 26 T CA 0.254 62.231 62.100 -0.206 0.000 1.040 26 T CB -0.005 68.669 68.868 -0.323 0.000 0.962 26 T HN 0.483 nan 8.240 nan 0.000 0.506 27 G N 2.173 110.944 108.800 -0.048 0.000 2.819 27 G HA2 -0.099 3.841 3.960 -0.034 0.000 0.682 27 G HA3 -0.099 3.841 3.960 -0.034 0.000 0.682 27 G C -1.938 172.956 174.900 -0.009 0.000 1.481 27 G CA -0.475 44.618 45.100 -0.012 0.000 0.904 27 G HN 0.170 nan 8.290 nan 0.000 0.563 28 P HA -0.102 nan 4.420 nan 0.000 0.218 28 P C 2.134 179.441 177.300 0.011 0.000 1.148 28 P CA 2.489 65.592 63.100 0.005 0.000 0.822 28 P CB -0.033 31.676 31.700 0.015 0.000 0.784 29 S N -2.257 113.455 115.700 0.022 0.000 2.496 29 S HA 0.193 4.642 4.470 -0.034 0.000 0.224 29 S C 1.709 176.333 174.600 0.040 0.000 0.996 29 S CA 0.751 58.970 58.200 0.031 0.000 0.927 29 S CB -1.092 62.132 63.200 0.040 0.000 0.774 29 S HN 0.283 nan 8.310 nan 0.000 0.524 30 G N 1.853 110.675 108.800 0.035 0.000 2.159 30 G HA2 -0.204 3.736 3.960 -0.034 0.000 0.227 30 G HA3 -0.204 3.736 3.960 -0.034 0.000 0.227 30 G C 0.203 175.179 174.900 0.126 0.000 0.986 30 G CA 0.162 45.291 45.100 0.048 0.000 0.651 30 G HN 0.632 nan 8.290 nan 0.000 0.523 31 N N 0.399 119.167 118.700 0.113 0.000 2.217 31 N HA 0.238 4.958 4.740 -0.034 0.000 0.239 31 N C -0.972 174.594 175.510 0.093 0.000 1.330 31 N CA 0.491 53.626 53.050 0.143 0.000 0.838 31 N CB 1.147 39.711 38.487 0.129 0.000 1.287 31 N HN 0.518 nan 8.380 nan 0.000 0.498 32 D N -0.124 120.319 120.400 0.071 0.000 3.117 32 D HA 0.270 4.890 4.640 -0.034 0.000 0.241 32 D C 0.149 176.470 176.300 0.034 0.000 1.385 32 D CA -0.492 53.537 54.000 0.048 0.000 0.855 32 D CB 0.119 40.942 40.800 0.039 0.000 1.498 32 D HN 0.108 nan 8.370 nan 0.000 0.584 33 G N -0.194 108.626 108.800 0.033 0.000 3.302 33 G HA2 0.382 4.321 3.960 -0.034 0.000 0.170 33 G HA3 0.382 4.321 3.960 -0.034 0.000 0.170 33 G C 0.703 175.621 174.900 0.030 0.000 1.119 33 G CA -0.888 44.223 45.100 0.018 0.000 0.826 33 G HN 0.192 nan 8.290 nan 0.000 0.646 34 L N 0.404 121.642 121.223 0.024 0.000 2.083 34 L HA 0.109 4.429 4.340 -0.034 0.000 0.209 34 L C 0.687 177.595 176.870 0.063 0.000 1.083 34 L CA 1.020 55.887 54.840 0.046 0.000 0.752 34 L CB -0.281 41.809 42.059 0.051 0.000 0.899 34 L HN 0.295 nan 8.230 nan 0.000 0.433 35 E N 0.121 120.364 120.200 0.071 0.000 2.214 35 E HA 0.349 4.679 4.350 -0.034 0.000 0.274 35 E C 0.019 176.683 176.600 0.106 0.000 0.977 35 E CA -0.189 56.278 56.400 0.111 0.000 0.827 35 E CB 1.700 31.508 29.700 0.180 0.000 1.130 35 E HN 0.068 nan 8.360 nan 0.000 0.394 36 G N 0.516 109.359 108.800 0.071 0.000 2.525 36 G HA2 0.340 4.280 3.960 -0.034 0.000 0.276 36 G HA3 0.340 4.280 3.960 -0.034 0.000 0.276 36 G C -0.636 174.261 174.900 -0.005 0.000 1.388 36 G CA -0.295 44.820 45.100 0.024 0.000 1.050 36 G HN 0.293 nan 8.290 nan 0.000 0.520 37 V N -1.215 118.604 119.914 -0.158 0.000 2.789 37 V HA 0.724 4.824 4.120 -0.034 0.000 0.311 37 V C -0.702 175.123 176.094 -0.448 0.000 1.073 37 V CA -0.540 61.495 62.300 -0.441 0.000 0.921 37 V CB 2.172 33.598 31.823 -0.662 0.000 1.009 37 V HN 0.896 nan 8.190 nan 0.000 0.426 38 S N 4.321 119.753 115.700 -0.447 0.000 2.647 38 S HA 0.571 5.021 4.470 -0.034 0.000 0.300 38 S C -0.432 173.971 174.600 -0.327 0.000 1.129 38 S CA -0.431 57.588 58.200 -0.302 0.000 1.029 38 S CB 1.163 64.374 63.200 0.019 0.000 1.007 38 S HN 0.685 nan 8.310 nan 0.000 0.484 39 Y N 3.474 123.795 120.300 0.035 0.000 2.523 39 Y HA 0.441 4.972 4.550 -0.033 0.000 0.279 39 Y C 0.524 176.519 175.900 0.158 0.000 1.139 39 Y CA 0.065 58.215 58.100 0.085 0.000 1.296 39 Y CB 0.156 38.664 38.460 0.081 0.000 1.045 39 Y HN 0.493 nan 8.280 nan 0.000 0.538 40 I N 1.856 122.576 120.570 0.249 0.000 2.362 40 I HA 0.304 4.454 4.170 -0.034 0.000 0.289 40 I C -2.469 173.817 176.117 0.281 0.000 0.994 40 I CA -2.467 58.985 61.300 0.254 0.000 1.158 40 I CB 1.699 39.825 38.000 0.210 0.000 1.315 40 I HN -0.251 nan 8.210 nan 0.000 0.451 41 P HA 0.028 nan 4.420 nan 0.000 0.265 41 P C -1.462 176.150 177.300 0.519 0.000 1.193 41 P CA 0.431 63.704 63.100 0.288 0.000 0.765 41 P CB 0.148 31.956 31.700 0.181 0.000 0.823 42 Y N -0.593 119.913 120.300 0.343 0.000 2.644 42 Y HA 0.628 5.156 4.550 -0.036 0.000 0.338 42 Y C -0.719 175.096 175.900 -0.142 0.000 1.119 42 Y CA -1.558 56.629 58.100 0.146 0.000 1.060 42 Y CB 1.430 39.907 38.460 0.028 0.000 1.294 42 Y HN 0.042 nan 8.280 nan 0.000 0.472 43 K N 2.424 122.552 120.400 -0.454 0.000 2.183 43 K HA 0.196 4.496 4.320 -0.034 0.000 0.274 43 K C -0.802 175.706 176.600 -0.155 0.000 1.009 43 K CA -0.768 55.153 56.287 -0.611 0.000 0.888 43 K CB 0.955 32.987 32.500 -0.781 0.000 1.078 43 K HN 0.832 nan 8.250 nan 0.000 0.459 44 D N 1.825 122.110 120.400 -0.192 0.000 2.325 44 D HA -0.039 4.581 4.640 -0.034 0.000 0.262 44 D C 1.145 177.403 176.300 -0.070 0.000 1.263 44 D CA -0.201 53.800 54.000 0.001 0.000 1.020 44 D CB 0.258 41.039 40.800 -0.031 0.000 1.117 44 D HN 0.341 nan 8.370 nan 0.000 0.545 45 I N -0.973 119.562 120.570 -0.059 0.000 2.286 45 I HA -0.185 3.964 4.170 -0.034 0.000 0.248 45 I C 2.096 178.161 176.117 -0.087 0.000 1.115 45 I CA 0.843 62.101 61.300 -0.070 0.000 1.392 45 I CB -0.733 37.226 38.000 -0.068 0.000 1.065 45 I HN 0.248 nan 8.210 nan 0.000 0.418 46 V N 0.867 120.720 119.914 -0.101 0.000 3.217 46 V HA 0.274 4.374 4.120 -0.034 0.000 0.264 46 V C 1.698 177.715 176.094 -0.127 0.000 1.135 46 V CA 0.688 62.929 62.300 -0.099 0.000 1.142 46 V CB -1.379 30.388 31.823 -0.094 0.000 0.754 46 V HN 0.717 nan 8.190 nan 0.000 0.484 47 G N 0.617 109.309 108.800 -0.180 0.000 2.165 47 G HA2 -0.190 3.750 3.960 -0.034 0.000 0.226 47 G HA3 -0.190 3.750 3.960 -0.034 0.000 0.226 47 G C -0.069 174.644 174.900 -0.311 0.000 1.035 47 G CA -0.011 44.929 45.100 -0.266 0.000 0.744 47 G HN 0.476 nan 8.290 nan 0.000 0.501 48 V N 0.331 120.080 119.914 -0.274 0.000 2.383 48 V HA 0.491 4.591 4.120 -0.034 0.000 0.275 48 V C 0.806 176.725 176.094 -0.292 0.000 1.036 48 V CA -0.912 61.254 62.300 -0.224 0.000 0.889 48 V CB 0.517 32.241 31.823 -0.164 0.000 0.985 48 V HN 0.327 nan 8.190 nan 0.000 0.459 49 W N 3.521 124.711 121.300 -0.182 0.000 2.223 49 W HA 0.387 5.026 4.660 -0.035 0.000 0.334 49 W C 0.665 176.993 176.519 -0.318 0.000 1.334 49 W CA 0.430 57.636 57.345 -0.232 0.000 1.246 49 W CB 0.544 29.922 29.460 -0.137 0.000 1.184 49 W HN 0.514 nan 8.180 nan 0.000 0.563 50 T N 2.265 116.679 114.554 -0.235 0.000 2.900 50 T HA 0.637 4.967 4.350 -0.034 0.000 0.303 50 T C -1.347 173.171 174.700 -0.303 0.000 1.142 50 T CA -0.742 61.132 62.100 -0.377 0.000 1.007 50 T CB 2.048 70.524 68.868 -0.655 0.000 1.156 50 T HN 0.310 nan 8.240 nan 0.000 0.490 51 V N 0.803 120.638 119.914 -0.131 0.000 3.264 51 V HA 0.561 4.661 4.120 -0.034 0.000 0.294 51 V C -0.137 175.873 176.094 -0.141 0.000 1.429 51 V CA -0.327 61.894 62.300 -0.131 0.000 1.053 51 V CB 1.156 32.787 31.823 -0.321 0.000 1.128 51 V HN 1.357 nan 8.190 nan 0.000 0.452 52 c N 2.050 120.501 118.600 -0.249 0.000 0.168 52 c HA -0.248 4.302 4.570 -0.034 0.000 0.017 52 c C 1.032 174.948 174.090 -0.290 0.000 0.171 52 c CA 1.314 57.448 56.329 -0.326 0.000 0.499 52 c CB -1.778 40.597 42.510 -0.225 0.000 3.212 52 c HN 1.165 nan 8.230 nan 0.000 1.118 53 H N 1.848 120.923 119.070 0.008 0.000 2.794 53 H HA 0.414 4.952 4.556 -0.031 0.000 0.256 53 H C 1.202 176.634 175.328 0.174 0.000 1.637 53 H CA 1.192 57.271 56.048 0.052 0.000 1.222 53 H CB -0.689 29.076 29.762 0.006 0.000 1.545 53 H HN 1.311 nan 8.280 nan 0.000 0.518 54 G N 1.020 109.931 108.800 0.184 0.000 2.198 54 G HA2 -0.345 3.594 3.960 -0.034 0.000 0.257 54 G HA3 -0.345 3.594 3.960 -0.034 0.000 0.257 54 G C -0.122 174.841 174.900 0.104 0.000 1.042 54 G CA 0.055 45.246 45.100 0.152 0.000 0.791 54 G HN 0.705 nan 8.290 nan 0.000 0.502 55 H N 1.105 120.190 119.070 0.025 0.000 2.722 55 H HA 0.574 5.109 4.556 -0.035 0.000 0.328 55 H C 0.841 176.116 175.328 -0.089 0.000 1.067 55 H CA 1.058 57.091 56.048 -0.024 0.000 1.447 55 H CB 0.742 30.491 29.762 -0.021 0.000 1.469 55 H HN 0.449 nan 8.280 nan 0.000 0.544 56 T N 1.964 116.128 114.554 -0.650 0.000 2.916 56 T HA 0.785 5.114 4.350 -0.034 0.000 0.292 56 T C 0.051 174.394 174.700 -0.595 0.000 1.055 56 T CA -0.259 61.558 62.100 -0.471 0.000 1.009 56 T CB 1.921 70.617 68.868 -0.287 0.000 1.118 56 T HN 1.048 nan 8.240 nan 0.000 0.497 57 G N 0.683 109.312 108.800 -0.284 0.000 2.361 57 G HA2 0.221 4.161 3.960 -0.034 0.000 0.305 57 G HA3 0.221 4.161 3.960 -0.034 0.000 0.305 57 G C -0.541 174.338 174.900 -0.036 0.000 1.367 57 G CA -0.894 44.108 45.100 -0.163 0.000 0.951 57 G HN 0.706 nan 8.290 nan 0.000 0.615 58 K N -0.079 120.317 120.400 -0.007 0.000 2.522 58 K HA 0.089 4.389 4.320 -0.034 0.000 0.194 58 K C 0.703 177.318 176.600 0.025 0.000 1.026 58 K CA 0.847 57.138 56.287 0.007 0.000 1.119 58 K CB 0.270 32.771 32.500 0.001 0.000 0.856 58 K HN 0.534 nan 8.250 nan 0.000 0.513 59 D N 0.163 120.605 120.400 0.071 0.000 2.395 59 D HA 0.026 4.646 4.640 -0.034 0.000 0.213 59 D C 0.378 176.748 176.300 0.116 0.000 1.110 59 D CA -0.295 53.760 54.000 0.090 0.000 0.835 59 D CB 0.018 40.891 40.800 0.121 0.000 0.965 59 D HN 0.063 nan 8.370 nan 0.000 0.505 60 I N 1.309 121.940 120.570 0.102 0.000 2.471 60 I HA 0.060 4.210 4.170 -0.034 0.000 0.286 60 I C 0.533 176.683 176.117 0.054 0.000 1.079 60 I CA -0.186 61.183 61.300 0.115 0.000 1.398 60 I CB 0.841 38.872 38.000 0.051 0.000 1.403 60 I HN -0.217 nan 8.210 nan 0.000 0.530 61 M N 7.148 126.841 119.600 0.156 0.000 2.319 61 M HA 0.087 4.546 4.480 -0.034 0.000 0.343 61 M C 0.726 177.026 176.300 -0.000 0.000 1.364 61 M CA -0.600 54.717 55.300 0.029 0.000 1.292 61 M CB 0.612 33.197 32.600 -0.026 0.000 1.432 61 M HN 0.528 nan 8.290 nan 0.000 0.448 62 L N 2.876 123.992 121.223 -0.179 0.000 2.129 62 L HA -0.102 4.218 4.340 -0.034 0.000 0.212 62 L C 2.046 178.828 176.870 -0.147 0.000 1.087 62 L CA 1.845 56.486 54.840 -0.332 0.000 0.757 62 L CB -1.115 40.562 42.059 -0.637 0.000 0.896 62 L HN 0.848 nan 8.230 nan 0.000 0.434 63 G N -1.704 107.042 108.800 -0.091 0.000 3.284 63 G HA2 0.010 3.950 3.960 -0.034 0.000 0.236 63 G HA3 0.010 3.950 3.960 -0.034 0.000 0.236 63 G C 0.667 175.559 174.900 -0.013 0.000 1.158 63 G CA -0.277 44.799 45.100 -0.040 0.000 0.774 63 G HN 0.245 nan 8.290 nan 0.000 0.545 64 K N 0.709 121.110 120.400 0.000 0.000 2.156 64 K HA 0.435 4.734 4.320 -0.034 0.000 0.271 64 K C -0.782 175.854 176.600 0.059 0.000 0.995 64 K CA -0.409 55.847 56.287 -0.051 0.000 0.890 64 K CB 0.993 33.349 32.500 -0.240 0.000 1.073 64 K HN -0.087 nan 8.250 nan 0.000 0.454 65 T N 4.087 118.656 114.554 0.025 0.000 2.747 65 T HA 0.192 4.522 4.350 -0.034 0.000 0.301 65 T C -0.733 174.018 174.700 0.085 0.000 0.952 65 T CA -0.155 62.014 62.100 0.114 0.000 0.983 65 T CB -0.236 68.670 68.868 0.063 0.000 0.930 65 T HN 0.349 nan 8.240 nan 0.000 0.494 66 Y N 2.310 122.671 120.300 0.101 0.000 2.379 66 Y HA 0.315 4.845 4.550 -0.032 0.000 0.337 66 Y C 1.775 177.716 175.900 0.069 0.000 1.238 66 Y CA -0.435 57.727 58.100 0.104 0.000 1.405 66 Y CB 0.738 39.291 38.460 0.153 0.000 1.310 66 Y HN 0.560 nan 8.280 nan 0.000 0.569 67 T N -1.700 112.940 114.554 0.143 0.000 2.944 67 T HA 0.306 4.636 4.350 -0.034 0.000 0.284 67 T C 0.835 175.599 174.700 0.106 0.000 1.010 67 T CA -0.985 61.109 62.100 -0.011 0.000 1.025 67 T CB 1.557 70.404 68.868 -0.035 0.000 1.079 67 T HN 0.613 nan 8.240 nan 0.000 0.516 68 K N 0.547 120.949 120.400 0.003 0.000 2.074 68 K HA -0.092 4.207 4.320 -0.034 0.000 0.209 68 K C 2.527 179.223 176.600 0.159 0.000 1.048 68 K CA 1.728 58.120 56.287 0.174 0.000 0.926 68 K CB -0.733 31.817 32.500 0.083 0.000 0.713 68 K HN 0.735 nan 8.250 nan 0.000 0.444 69 A N 0.999 123.871 122.820 0.086 0.000 1.902 69 A HA -0.213 4.087 4.320 -0.034 0.000 0.217 69 A C 1.893 179.532 177.584 0.092 0.000 1.181 69 A CA 1.650 53.730 52.037 0.072 0.000 0.623 69 A CB -0.392 18.629 19.000 0.034 0.000 0.818 69 A HN 0.331 nan 8.150 nan 0.000 0.443 70 E N -0.851 119.418 120.200 0.115 0.000 2.072 70 E HA -0.170 4.160 4.350 -0.034 0.000 0.191 70 E C 2.047 178.753 176.600 0.177 0.000 0.985 70 E CA 1.311 57.800 56.400 0.147 0.000 0.801 70 E CB -0.331 29.484 29.700 0.192 0.000 0.750 70 E HN 0.686 nan 8.360 nan 0.000 0.452 71 c N 0.850 119.577 118.600 0.213 0.000 2.440 71 c HA -0.073 4.477 4.570 -0.034 0.000 0.278 71 c C 2.541 176.762 174.090 0.217 0.000 1.295 71 c CA 0.490 56.916 56.329 0.162 0.000 1.738 71 c CB -0.551 42.005 42.510 0.076 0.000 1.987 71 c HN 0.379 nan 8.230 nan 0.000 0.492 72 K N 1.228 121.751 120.400 0.205 0.000 2.057 72 K HA -0.071 4.228 4.320 -0.034 0.000 0.206 72 K C 2.152 178.790 176.600 0.064 0.000 1.050 72 K CA 1.430 57.797 56.287 0.133 0.000 0.935 72 K CB -0.279 32.283 32.500 0.103 0.000 0.715 72 K HN 0.385 nan 8.250 nan 0.000 0.439 73 A N 1.015 123.871 122.820 0.059 0.000 1.933 73 A HA -0.143 4.157 4.320 -0.034 0.000 0.218 73 A C 2.001 179.594 177.584 0.015 0.000 1.175 73 A CA 1.205 53.259 52.037 0.029 0.000 0.628 73 A CB -0.548 18.470 19.000 0.029 0.000 0.814 73 A HN 0.360 nan 8.150 nan 0.000 0.444 74 L N -0.788 120.445 121.223 0.016 0.000 2.056 74 L HA -0.071 4.248 4.340 -0.034 0.000 0.207 74 L C 2.234 179.105 176.870 0.001 0.000 1.078 74 L CA 1.862 56.676 54.840 -0.044 0.000 0.749 74 L CB -0.650 41.330 42.059 -0.132 0.000 0.901 74 L HN 0.379 nan 8.230 nan 0.000 0.433 75 L N -0.186 121.067 121.223 0.050 0.000 2.046 75 L HA -0.225 4.095 4.340 -0.034 0.000 0.208 75 L C 2.205 179.067 176.870 -0.015 0.000 1.077 75 L CA 2.088 56.949 54.840 0.036 0.000 0.747 75 L CB -1.041 40.993 42.059 -0.042 0.000 0.896 75 L HN 0.468 nan 8.230 nan 0.000 0.432 76 N N -0.518 118.169 118.700 -0.021 0.000 2.069 76 N HA -0.242 4.478 4.740 -0.034 0.000 0.191 76 N C 1.927 177.421 175.510 -0.027 0.000 1.031 76 N CA 1.681 54.711 53.050 -0.034 0.000 0.852 76 N CB -0.103 38.370 38.487 -0.023 0.000 1.018 76 N HN 0.323 nan 8.380 nan 0.000 0.423 77 K N -0.168 120.228 120.400 -0.007 0.000 2.026 77 K HA -0.129 4.171 4.320 -0.034 0.000 0.208 77 K C 1.101 177.710 176.600 0.014 0.000 1.048 77 K CA 1.534 57.821 56.287 -0.000 0.000 0.929 77 K CB -0.074 32.431 32.500 0.008 0.000 0.713 77 K HN 0.296 nan 8.250 nan 0.000 0.439 78 D N 0.735 121.172 120.400 0.063 0.000 2.144 78 D HA -0.121 4.498 4.640 -0.034 0.000 0.200 78 D C 1.899 178.239 176.300 0.067 0.000 0.978 78 D CA 0.891 54.967 54.000 0.126 0.000 0.833 78 D CB -0.056 40.934 40.800 0.317 0.000 0.961 78 D HN 0.149 nan 8.370 nan 0.000 0.470 79 L N 0.469 121.687 121.223 -0.009 0.000 2.109 79 L HA -0.064 4.256 4.340 -0.034 0.000 0.207 79 L C 2.479 179.206 176.870 -0.238 0.000 1.086 79 L CA 0.848 55.605 54.840 -0.138 0.000 0.760 79 L CB -0.324 41.636 42.059 -0.165 0.000 0.910 79 L HN -0.036 nan 8.230 nan 0.000 0.437 80 A N -0.337 122.394 122.820 -0.148 0.000 1.933 80 A HA -0.206 4.094 4.320 -0.034 0.000 0.218 80 A C 2.352 179.856 177.584 -0.134 0.000 1.175 80 A CA 2.338 54.290 52.037 -0.141 0.000 0.628 80 A CB -0.867 18.089 19.000 -0.074 0.000 0.814 80 A HN 0.370 nan 8.150 nan 0.000 0.444 81 T N -0.631 113.869 114.554 -0.090 0.000 2.652 81 T HA -0.168 4.161 4.350 -0.034 0.000 0.267 81 T C 1.925 176.558 174.700 -0.112 0.000 1.039 81 T CA 1.723 63.780 62.100 -0.072 0.000 1.153 81 T CB -0.760 68.089 68.868 -0.032 0.000 0.863 81 T HN 0.341 nan 8.240 nan 0.000 0.428 82 V N 1.784 121.609 119.914 -0.148 0.000 2.324 82 V HA -0.197 3.903 4.120 -0.034 0.000 0.250 82 V C 2.617 178.556 176.094 -0.258 0.000 1.060 82 V CA 2.254 64.440 62.300 -0.191 0.000 1.042 82 V CB -1.207 30.505 31.823 -0.186 0.000 0.650 82 V HN 0.526 nan 8.190 nan 0.000 0.450 83 A N -0.022 122.543 122.820 -0.425 0.000 1.940 83 A HA -0.252 4.047 4.320 -0.034 0.000 0.219 83 A C 2.347 179.866 177.584 -0.108 0.000 1.176 83 A CA 2.073 53.887 52.037 -0.372 0.000 0.631 83 A CB -0.671 18.046 19.000 -0.472 0.000 0.814 83 A HN 0.627 nan 8.150 nan 0.000 0.446 84 R N -0.936 119.509 120.500 -0.091 0.000 2.115 84 R HA -0.101 4.218 4.340 -0.034 0.000 0.230 84 R C 2.256 178.573 176.300 0.028 0.000 1.111 84 R CA 1.520 57.609 56.100 -0.018 0.000 0.976 84 R CB -0.211 30.077 30.300 -0.020 0.000 0.870 84 R HN 0.698 nan 8.270 nan 0.000 0.445 85 Q N -0.022 119.775 119.800 -0.004 0.000 2.331 85 Q HA -0.008 4.312 4.340 -0.034 0.000 0.203 85 Q C 1.988 178.035 176.000 0.079 0.000 0.944 85 Q CA 0.964 56.786 55.803 0.031 0.000 0.892 85 Q CB 0.332 29.045 28.738 -0.042 0.000 0.983 85 Q HN 0.487 nan 8.270 nan 0.000 0.482 86 I N -4.299 116.295 120.570 0.040 0.000 4.124 86 I HA 0.114 4.264 4.170 -0.034 0.000 0.311 86 I C 1.190 177.444 176.117 0.229 0.000 1.259 86 I CA 0.180 61.521 61.300 0.068 0.000 1.315 86 I CB 0.043 37.825 38.000 -0.364 0.000 1.223 86 I HN -0.063 nan 8.210 nan 0.000 0.441 87 N N 2.369 121.169 118.700 0.166 0.000 2.205 87 N HA -0.089 4.631 4.740 -0.034 0.000 0.186 87 N C -0.999 174.611 175.510 0.167 0.000 1.015 87 N CA 1.343 54.495 53.050 0.170 0.000 0.862 87 N CB -0.764 37.804 38.487 0.134 0.000 0.986 87 N HN 0.385 nan 8.380 nan 0.000 0.429 88 P HA -0.124 nan 4.420 nan 0.000 0.218 88 P C 0.349 177.643 177.300 -0.011 0.000 1.149 88 P CA 1.174 64.300 63.100 0.043 0.000 0.817 88 P CB 0.007 31.695 31.700 -0.020 0.000 0.785 89 Y N -1.608 118.767 120.300 0.126 0.000 2.510 89 Y HA 0.177 4.706 4.550 -0.035 0.000 0.273 89 Y C 1.212 177.205 175.900 0.155 0.000 1.119 89 Y CA -0.256 57.931 58.100 0.145 0.000 1.286 89 Y CB -0.174 38.411 38.460 0.208 0.000 1.061 89 Y HN -0.168 nan 8.280 nan 0.000 0.542 90 I N 2.023 122.781 120.570 0.313 0.000 2.337 90 I HA 0.051 4.201 4.170 -0.034 0.000 0.291 90 I C 0.569 176.765 176.117 0.130 0.000 1.046 90 I CA 0.019 61.455 61.300 0.225 0.000 1.324 90 I CB 0.953 39.088 38.000 0.224 0.000 1.409 90 I HN 0.068 nan 8.210 nan 0.000 0.494 91 K N 5.388 125.848 120.400 0.099 0.000 2.355 91 K HA 0.184 4.484 4.320 -0.034 0.000 0.198 91 K C 0.185 176.814 176.600 0.049 0.000 1.039 91 K CA 0.310 56.633 56.287 0.060 0.000 1.075 91 K CB 0.590 33.117 32.500 0.046 0.000 0.870 91 K HN 0.558 nan 8.250 nan 0.000 0.540 92 V N -0.750 119.197 119.914 0.055 0.000 2.994 92 V HA 0.464 4.564 4.120 -0.034 0.000 0.318 92 V C -0.732 175.386 176.094 0.039 0.000 1.085 92 V CA -1.108 61.217 62.300 0.042 0.000 0.998 92 V CB 1.644 33.490 31.823 0.039 0.000 1.063 92 V HN -0.119 nan 8.190 nan 0.000 0.447 93 D N 3.138 123.555 120.400 0.029 0.000 2.348 93 D HA 0.528 5.148 4.640 -0.034 0.000 0.253 93 D C 0.059 176.372 176.300 0.022 0.000 1.161 93 D CA 0.459 54.473 54.000 0.023 0.000 0.876 93 D CB 0.982 41.792 40.800 0.018 0.000 1.160 93 D HN 0.848 nan 8.370 nan 0.000 0.459 94 I N -1.286 119.293 120.570 0.015 0.000 2.785 94 I HA 0.620 4.770 4.170 -0.034 0.000 0.302 94 I C -2.611 173.500 176.117 -0.009 0.000 1.069 94 I CA -2.560 58.745 61.300 0.008 0.000 1.045 94 I CB 1.857 39.863 38.000 0.010 0.000 1.236 94 I HN -0.017 nan 8.210 nan 0.000 0.429 95 P HA 0.092 nan 4.420 nan 0.000 0.270 95 P C 0.365 177.627 177.300 -0.063 0.000 1.227 95 P CA -0.165 62.926 63.100 -0.016 0.000 0.788 95 P CB 0.603 32.312 31.700 0.015 0.000 0.926 96 E N 0.419 120.568 120.200 -0.086 0.000 2.047 96 E HA -0.137 4.193 4.350 -0.034 0.000 0.191 96 E C 1.842 178.326 176.600 -0.193 0.000 0.987 96 E CA 2.102 58.419 56.400 -0.138 0.000 0.799 96 E CB -1.184 28.440 29.700 -0.126 0.000 0.752 96 E HN 0.664 nan 8.360 nan 0.000 0.449 97 T N 0.383 114.817 114.554 -0.200 0.000 2.653 97 T HA -0.274 4.056 4.350 -0.034 0.000 0.268 97 T C 2.046 176.661 174.700 -0.142 0.000 1.035 97 T CA 2.011 63.972 62.100 -0.232 0.000 1.154 97 T CB -0.438 68.264 68.868 -0.276 0.000 0.862 97 T HN 0.139 nan 8.240 nan 0.000 0.441 98 M N 0.666 120.215 119.600 -0.085 0.000 2.099 98 M HA -0.024 4.435 4.480 -0.034 0.000 0.262 98 M C 2.714 178.931 176.300 -0.139 0.000 1.067 98 M CA 1.618 56.879 55.300 -0.065 0.000 1.124 98 M CB -0.163 32.425 32.600 -0.020 0.000 1.353 98 M HN 0.158 nan 8.290 nan 0.000 0.410 99 R N -0.173 120.201 120.500 -0.210 0.000 2.096 99 R HA -0.114 4.206 4.340 -0.034 0.000 0.235 99 R C 2.095 177.973 176.300 -0.703 0.000 1.127 99 R CA 1.661 57.529 56.100 -0.387 0.000 0.968 99 R CB -0.642 29.422 30.300 -0.393 0.000 0.861 99 R HN 0.603 nan 8.270 nan 0.000 0.440 100 G N 0.023 108.501 108.800 -0.537 0.000 2.421 100 G HA2 -0.285 3.654 3.960 -0.034 0.000 0.216 100 G HA3 -0.285 3.654 3.960 -0.034 0.000 0.216 100 G C 1.512 176.284 174.900 -0.213 0.000 1.171 100 G CA 0.784 45.620 45.100 -0.441 0.000 0.775 100 G HN 0.466 nan 8.290 nan 0.000 0.543 101 A N 0.795 123.530 122.820 -0.142 0.000 1.892 101 A HA -0.044 4.255 4.320 -0.034 0.000 0.218 101 A C 2.453 180.046 177.584 0.016 0.000 1.188 101 A CA 1.581 53.595 52.037 -0.039 0.000 0.631 101 A CB -0.562 18.424 19.000 -0.024 0.000 0.822 101 A HN 0.364 nan 8.150 nan 0.000 0.447 102 L N -1.778 119.426 121.223 -0.031 0.000 2.131 102 L HA -0.213 4.107 4.340 -0.034 0.000 0.210 102 L C 2.621 179.571 176.870 0.133 0.000 1.092 102 L CA 1.163 56.039 54.840 0.061 0.000 0.759 102 L CB -0.665 41.393 42.059 -0.001 0.000 0.903 102 L HN 0.431 nan 8.230 nan 0.000 0.435 103 Y N -0.340 119.935 120.300 -0.041 0.000 2.145 103 Y HA -0.258 4.284 4.550 -0.014 0.000 0.286 103 Y C 3.078 178.975 175.900 -0.005 0.000 1.145 103 Y CA 1.139 59.203 58.100 -0.059 0.000 1.148 103 Y CB -1.138 37.282 38.460 -0.067 0.000 0.981 103 Y HN 0.164 nan 8.280 nan 0.000 0.507 104 S N -0.099 115.713 115.700 0.187 0.000 2.348 104 S HA -0.240 4.210 4.470 -0.034 0.000 0.221 104 S C 2.097 176.810 174.600 0.190 0.000 1.033 104 S CA 1.302 59.583 58.200 0.136 0.000 1.010 104 S CB -0.847 62.404 63.200 0.086 0.000 0.891 104 S HN 0.359 nan 8.310 nan 0.000 0.442 105 F N 2.298 122.266 119.950 0.029 0.000 2.087 105 F HA -0.129 4.432 4.527 0.056 0.000 0.299 105 F C 1.999 177.777 175.800 -0.037 0.000 1.100 105 F CA 1.974 59.968 58.000 -0.011 0.000 1.226 105 F CB -0.711 38.263 39.000 -0.043 0.000 0.983 105 F HN 0.126 nan 8.300 nan 0.000 0.479 106 V N -0.791 119.013 119.914 -0.184 0.000 2.951 106 V HA -0.215 3.884 4.120 -0.034 0.000 0.255 106 V C 1.920 177.902 176.094 -0.188 0.000 1.088 106 V CA 1.346 63.440 62.300 -0.343 0.000 1.109 106 V CB -1.198 30.445 31.823 -0.299 0.000 0.724 106 V HN 0.515 nan 8.190 nan 0.000 0.471 107 Y N 2.006 122.207 120.300 -0.164 0.000 2.207 107 Y HA -0.285 4.241 4.550 -0.040 0.000 0.287 107 Y C 2.445 178.264 175.900 -0.135 0.000 1.156 107 Y CA 2.330 60.358 58.100 -0.121 0.000 1.182 107 Y CB -0.150 38.273 38.460 -0.062 0.000 0.979 107 Y HN 0.368 nan 8.280 nan 0.000 0.521 108 N N -0.260 118.403 118.700 -0.061 0.000 2.132 108 N HA -0.135 4.585 4.740 -0.034 0.000 0.187 108 N C 1.743 177.115 175.510 -0.230 0.000 1.038 108 N CA 2.346 55.324 53.050 -0.120 0.000 0.846 108 N CB -0.447 38.026 38.487 -0.025 0.000 1.012 108 N HN 0.281 nan 8.380 nan 0.000 0.429 109 V N -3.697 115.983 119.914 -0.389 0.000 3.174 109 V HA 0.480 4.579 4.120 -0.034 0.000 0.254 109 V C 0.840 176.751 176.094 -0.306 0.000 1.120 109 V CA 0.523 62.595 62.300 -0.380 0.000 1.114 109 V CB -0.721 30.709 31.823 -0.655 0.000 0.756 109 V HN 0.380 nan 8.190 nan 0.000 0.467 110 G N -0.759 107.846 108.800 -0.325 0.000 2.697 110 G HA2 0.274 4.214 3.960 -0.034 0.000 0.686 110 G HA3 0.274 4.214 3.960 -0.034 0.000 0.686 110 G C 0.453 175.244 174.900 -0.183 0.000 1.179 110 G CA -0.333 44.633 45.100 -0.223 0.000 0.765 110 G HN 1.202 nan 8.290 nan 0.000 0.649 111 A N 0.808 123.543 122.820 -0.140 0.000 1.908 111 A HA 0.197 4.497 4.320 -0.034 0.000 0.218 111 A C 2.931 180.488 177.584 -0.045 0.000 1.181 111 A CA 2.989 54.969 52.037 -0.095 0.000 0.627 111 A CB -0.982 17.954 19.000 -0.106 0.000 0.818 111 A HN 2.471 nan 8.150 nan 0.000 0.445 112 G N 0.000 108.766 108.800 -0.056 0.000 2.476 112 G HA2 -0.334 3.605 3.960 -0.034 0.000 0.218 112 G HA3 -0.334 3.605 3.960 -0.034 0.000 0.218 112 G C 1.422 176.324 174.900 0.003 0.000 1.164 112 G CA 1.185 46.266 45.100 -0.032 0.000 0.768 112 G HN 0.530 nan 8.290 nan 0.000 0.560 113 N N -0.148 118.554 118.700 0.004 0.000 2.205 113 N HA -0.087 4.633 4.740 -0.034 0.000 0.186 113 N C 1.710 177.237 175.510 0.030 0.000 1.015 113 N CA 0.724 53.809 53.050 0.059 0.000 0.862 113 N CB -0.362 38.112 38.487 -0.022 0.000 0.986 113 N HN 0.384 nan 8.380 nan 0.000 0.429 114 F N 1.883 121.732 119.950 -0.170 0.000 2.098 114 F HA -0.001 4.485 4.527 -0.067 0.000 0.294 114 F C 2.108 177.869 175.800 -0.066 0.000 1.107 114 F CA 1.126 59.057 58.000 -0.116 0.000 1.234 114 F CB -0.081 38.839 39.000 -0.134 0.000 1.002 114 F HN -0.124 nan 8.300 nan 0.000 0.472 115 R N -0.555 119.891 120.500 -0.090 0.000 2.193 115 R HA -0.097 4.222 4.340 -0.034 0.000 0.229 115 R C 1.534 177.761 176.300 -0.123 0.000 1.110 115 R CA 1.668 57.634 56.100 -0.223 0.000 0.988 115 R CB -0.788 29.306 30.300 -0.344 0.000 0.871 115 R HN 0.425 nan 8.270 nan 0.000 0.458 116 T N -2.179 112.344 114.554 -0.052 0.000 3.054 116 T HA 0.097 4.427 4.350 -0.034 0.000 0.255 116 T C 0.668 175.398 174.700 0.050 0.000 1.035 116 T CA -0.303 61.805 62.100 0.013 0.000 0.941 116 T CB 0.223 69.124 68.868 0.055 0.000 1.026 116 T HN 0.096 nan 8.240 nan 0.000 0.533 117 S N 1.284 116.995 115.700 0.019 0.000 2.568 117 S HA 0.132 4.581 4.470 -0.034 0.000 0.282 117 S C 1.192 175.828 174.600 0.061 0.000 1.338 117 S CA -0.427 57.861 58.200 0.147 0.000 1.045 117 S CB 0.841 64.102 63.200 0.101 0.000 0.873 117 S HN 0.207 nan 8.310 nan 0.000 0.516 118 T N 2.123 116.754 114.554 0.128 0.000 2.962 118 T HA -0.051 4.279 4.350 -0.034 0.000 0.270 118 T C 1.578 176.307 174.700 0.047 0.000 1.088 118 T CA 0.938 63.079 62.100 0.068 0.000 1.127 118 T CB -0.472 68.437 68.868 0.069 0.000 0.883 118 T HN 0.595 nan 8.240 nan 0.000 0.493 119 L N 0.649 121.921 121.223 0.081 0.000 2.012 119 L HA -0.098 4.222 4.340 -0.034 0.000 0.210 119 L C 2.269 179.087 176.870 -0.087 0.000 1.073 119 L CA 1.367 56.213 54.840 0.010 0.000 0.748 119 L CB -0.285 41.774 42.059 -0.000 0.000 0.891 119 L HN 0.212 nan 8.230 nan 0.000 0.431 120 L N -0.003 121.084 121.223 -0.226 0.000 2.027 120 L HA -0.182 4.138 4.340 -0.034 0.000 0.206 120 L C 2.687 179.497 176.870 -0.100 0.000 1.074 120 L CA 1.648 56.308 54.840 -0.300 0.000 0.745 120 L CB -0.635 41.080 42.059 -0.573 0.000 0.898 120 L HN 0.163 nan 8.230 nan 0.000 0.433 121 R N -0.276 120.187 120.500 -0.062 0.000 2.083 121 R HA -0.185 4.135 4.340 -0.034 0.000 0.237 121 R C 2.256 178.555 176.300 -0.001 0.000 1.137 121 R CA 1.909 58.000 56.100 -0.014 0.000 0.951 121 R CB -0.391 29.908 30.300 -0.002 0.000 0.851 121 R HN 0.415 nan 8.270 nan 0.000 0.434 122 K N 0.448 120.847 120.400 -0.001 0.000 2.057 122 K HA -0.101 4.199 4.320 -0.034 0.000 0.207 122 K C 2.149 178.757 176.600 0.014 0.000 1.049 122 K CA 1.185 57.477 56.287 0.009 0.000 0.931 122 K CB -0.187 32.320 32.500 0.012 0.000 0.714 122 K HN 0.163 nan 8.250 nan 0.000 0.440 123 I N 1.852 122.431 120.570 0.014 0.000 2.151 123 I HA -0.323 3.827 4.170 -0.034 0.000 0.243 123 I C 1.739 177.878 176.117 0.036 0.000 1.080 123 I CA 1.192 62.511 61.300 0.033 0.000 1.339 123 I CB -0.288 37.747 38.000 0.058 0.000 1.039 123 I HN 0.195 nan 8.210 nan 0.000 0.409 124 N N 0.648 119.369 118.700 0.034 0.000 2.512 124 N HA -0.150 4.569 4.740 -0.034 0.000 0.183 124 N C 1.409 176.936 175.510 0.028 0.000 1.073 124 N CA 0.701 53.774 53.050 0.038 0.000 0.911 124 N CB -0.076 38.437 38.487 0.044 0.000 0.964 124 N HN 0.605 nan 8.380 nan 0.000 0.447 125 Q N -1.129 118.684 119.800 0.022 0.000 2.220 125 Q HA 0.243 4.562 4.340 -0.034 0.000 0.205 125 Q C 0.514 176.525 176.000 0.018 0.000 0.865 125 Q CA 0.425 56.239 55.803 0.019 0.000 0.960 125 Q CB 0.308 29.055 28.738 0.015 0.000 1.097 125 Q HN 0.097 nan 8.270 nan 0.000 0.493 126 G N 1.811 110.624 108.800 0.021 0.000 2.179 126 G HA2 -0.274 3.666 3.960 -0.034 0.000 0.260 126 G HA3 -0.274 3.666 3.960 -0.034 0.000 0.260 126 G C -0.136 174.775 174.900 0.018 0.000 0.977 126 G CA 0.232 45.344 45.100 0.021 0.000 0.641 126 G HN 0.482 nan 8.290 nan 0.000 0.533 127 D N 1.047 121.458 120.400 0.017 0.000 2.713 127 D HA 0.331 4.950 4.640 -0.034 0.000 0.229 127 D C 2.169 178.479 176.300 0.017 0.000 1.136 127 D CA -0.023 53.986 54.000 0.016 0.000 1.010 127 D CB -0.793 40.015 40.800 0.014 0.000 1.084 127 D HN 0.595 nan 8.370 nan 0.000 0.495 128 I N -1.572 119.009 120.570 0.019 0.000 2.546 128 I HA -0.047 4.102 4.170 -0.034 0.000 0.255 128 I C 2.138 178.265 176.117 0.017 0.000 1.163 128 I CA 0.640 61.953 61.300 0.021 0.000 1.457 128 I CB -0.375 37.640 38.000 0.025 0.000 1.092 128 I HN 0.063 nan 8.210 nan 0.000 0.434 129 K N 2.092 122.501 120.400 0.015 0.000 2.002 129 K HA 0.019 4.319 4.320 -0.034 0.000 0.209 129 K C 2.259 178.866 176.600 0.012 0.000 1.048 129 K CA 1.610 57.904 56.287 0.013 0.000 0.930 129 K CB -2.081 30.425 32.500 0.011 0.000 0.714 129 K HN 0.607 nan 8.250 nan 0.000 0.438 130 G N 0.384 109.192 108.800 0.013 0.000 2.448 130 G HA2 0.052 3.992 3.960 -0.034 0.000 0.219 130 G HA3 0.052 3.992 3.960 -0.034 0.000 0.219 130 G C 1.954 176.862 174.900 0.014 0.000 1.127 130 G CA 1.432 46.540 45.100 0.014 0.000 0.766 130 G HN 0.804 nan 8.290 nan 0.000 0.552 131 A N 0.013 122.840 122.820 0.011 0.000 1.898 131 A HA -0.043 4.256 4.320 -0.034 0.000 0.216 131 A C 2.561 180.136 177.584 -0.014 0.000 1.181 131 A CA 1.668 53.708 52.037 0.004 0.000 0.620 131 A CB -0.938 18.067 19.000 0.008 0.000 0.819 131 A HN 0.403 nan 8.150 nan 0.000 0.442 132 c N -0.154 118.440 118.600 -0.010 0.000 2.429 132 c HA -0.090 4.460 4.570 -0.034 0.000 0.277 132 c C 2.178 176.259 174.090 -0.015 0.000 1.262 132 c CA 1.091 57.407 56.329 -0.022 0.000 1.733 132 c CB -1.144 41.365 42.510 -0.001 0.000 2.010 132 c HN 0.592 nan 8.230 nan 0.000 0.483 133 D N 0.043 120.447 120.400 0.006 0.000 2.264 133 D HA -0.112 4.508 4.640 -0.034 0.000 0.208 133 D C 2.068 178.393 176.300 0.041 0.000 0.966 133 D CA 0.943 54.956 54.000 0.022 0.000 0.864 133 D CB -0.499 40.315 40.800 0.023 0.000 0.933 133 D HN 0.491 nan 8.370 nan 0.000 0.499 134 Q N 0.116 119.941 119.800 0.042 0.000 2.369 134 Q HA 0.046 4.366 4.340 -0.034 0.000 0.206 134 Q C 1.915 178.026 176.000 0.185 0.000 0.963 134 Q CA 0.361 56.226 55.803 0.103 0.000 0.894 134 Q CB -0.162 28.636 28.738 0.101 0.000 0.965 134 Q HN 0.295 nan 8.270 nan 0.000 0.475 135 L N -0.572 120.675 121.223 0.040 0.000 2.131 135 L HA -0.155 4.164 4.340 -0.034 0.000 0.210 135 L C 2.124 179.124 176.870 0.217 0.000 1.092 135 L CA 1.153 55.993 54.840 -0.001 0.000 0.759 135 L CB -0.231 41.731 42.059 -0.160 0.000 0.903 135 L HN 0.141 nan 8.230 nan 0.000 0.435 136 R N -0.067 120.526 120.500 0.154 0.000 2.241 136 R HA -0.089 4.230 4.340 -0.034 0.000 0.224 136 R C 1.834 178.241 176.300 0.177 0.000 1.101 136 R CA 0.777 56.964 56.100 0.146 0.000 0.995 136 R CB -0.139 30.216 30.300 0.092 0.000 0.870 136 R HN 0.366 nan 8.270 nan 0.000 0.463 137 R N -1.042 119.573 120.500 0.191 0.000 2.320 137 R HA -0.009 4.311 4.340 -0.034 0.000 0.211 137 R C -0.158 176.127 176.300 -0.024 0.000 0.931 137 R CA 0.285 56.431 56.100 0.076 0.000 1.071 137 R CB 0.258 30.523 30.300 -0.057 0.000 1.025 137 R HN 0.191 nan 8.270 nan 0.000 0.495 138 W N 0.933 122.365 121.300 0.220 0.000 1.843 138 W HA 0.156 4.801 4.660 -0.024 0.000 0.309 138 W C 0.564 177.224 176.519 0.235 0.000 0.773 138 W CA -0.236 57.275 57.345 0.277 0.000 2.405 138 W CB 0.789 30.507 29.460 0.431 0.000 2.324 138 W HN -0.031 nan 8.180 nan 0.000 0.517 139 T N -3.868 110.862 114.554 0.293 0.000 3.144 139 T HA 0.240 4.570 4.350 -0.034 0.000 0.290 139 T C -0.376 174.347 174.700 0.039 0.000 0.966 139 T CA -0.088 62.103 62.100 0.153 0.000 0.907 139 T CB -0.554 68.325 68.868 0.019 0.000 1.152 139 T HN -0.078 nan 8.240 nan 0.000 0.532 140 Y N 1.723 122.123 120.300 0.168 0.000 2.360 140 Y HA 0.739 5.266 4.550 -0.038 0.000 0.337 140 Y C 0.259 176.285 175.900 0.209 0.000 1.039 140 Y CA -0.865 57.324 58.100 0.148 0.000 1.109 140 Y CB 1.923 40.396 38.460 0.022 0.000 1.201 140 Y HN 0.402 nan 8.280 nan 0.000 0.458 141 A N 1.349 124.441 122.820 0.454 0.000 2.513 141 A HA 0.555 4.855 4.320 -0.034 0.000 0.296 141 A C 0.402 178.225 177.584 0.398 0.000 1.052 141 A CA -0.276 51.991 52.037 0.383 0.000 0.714 141 A CB 0.735 19.930 19.000 0.325 0.000 1.279 141 A HN 1.396 nan 8.150 nan 0.000 0.397 142 G N 0.763 109.706 108.800 0.239 0.000 2.179 142 G HA2 0.193 4.133 3.960 -0.034 0.000 0.257 142 G HA3 0.193 4.133 3.960 -0.034 0.000 0.257 142 G C 1.717 176.697 174.900 0.134 0.000 1.010 142 G CA 1.425 46.636 45.100 0.185 0.000 0.736 142 G HN 2.968 nan 8.290 nan 0.000 0.513 143 G N -1.278 107.600 108.800 0.130 0.000 2.157 143 G HA2 -0.166 3.774 3.960 -0.034 0.000 0.248 143 G HA3 -0.166 3.774 3.960 -0.034 0.000 0.248 143 G C 0.113 175.054 174.900 0.068 0.000 0.979 143 G CA 1.291 46.441 45.100 0.083 0.000 0.650 143 G HN 1.501 nan 8.290 nan 0.000 0.529 144 K N 0.269 120.694 120.400 0.042 0.000 2.378 144 K HA 0.575 4.874 4.320 -0.034 0.000 0.252 144 K C -0.101 176.282 176.600 -0.362 0.000 0.931 144 K CA -0.809 55.339 56.287 -0.232 0.000 0.794 144 K CB 1.243 33.402 32.500 -0.567 0.000 1.181 144 K HN 0.222 nan 8.250 nan 0.000 0.425 145 Q N 3.834 123.324 119.800 -0.517 0.000 2.296 145 Q HA 0.190 4.509 4.340 -0.034 0.000 0.257 145 Q C -1.544 174.114 176.000 -0.569 0.000 0.942 145 Q CA -0.572 54.786 55.803 -0.742 0.000 0.939 145 Q CB 0.606 28.762 28.738 -0.971 0.000 1.198 145 Q HN 0.452 nan 8.270 nan 0.000 0.429 146 W N 4.380 125.569 121.300 -0.185 0.000 2.331 146 W HA 0.266 4.902 4.660 -0.039 0.000 0.306 146 W C 1.106 177.585 176.519 -0.067 0.000 1.162 146 W CA -0.692 56.602 57.345 -0.085 0.000 1.232 146 W CB 1.208 30.645 29.460 -0.038 0.000 1.235 146 W HN 0.777 nan 8.180 nan 0.000 0.479 147 K N 1.990 122.475 120.400 0.142 0.000 2.103 147 K HA -0.151 4.149 4.320 -0.034 0.000 0.207 147 K C 1.991 178.661 176.600 0.118 0.000 1.048 147 K CA 2.086 58.426 56.287 0.089 0.000 0.930 147 K CB -0.445 32.092 32.500 0.061 0.000 0.716 147 K HN 0.672 nan 8.250 nan 0.000 0.444 148 G N 1.433 110.332 108.800 0.165 0.000 2.433 148 G HA2 -0.214 3.726 3.960 -0.034 0.000 0.216 148 G HA3 -0.214 3.726 3.960 -0.034 0.000 0.216 148 G C 1.509 176.479 174.900 0.117 0.000 1.186 148 G CA 1.065 46.237 45.100 0.120 0.000 0.779 148 G HN 0.254 nan 8.290 nan 0.000 0.543 149 L N -0.208 121.106 121.223 0.152 0.000 2.042 149 L HA -0.122 4.198 4.340 -0.034 0.000 0.210 149 L C 3.118 180.073 176.870 0.142 0.000 1.076 149 L CA 1.233 56.166 54.840 0.155 0.000 0.749 149 L CB -0.449 41.727 42.059 0.195 0.000 0.893 149 L HN 0.233 nan 8.230 nan 0.000 0.432 150 M N -0.321 119.346 119.600 0.112 0.000 2.082 150 M HA -0.221 4.239 4.480 -0.034 0.000 0.258 150 M C 2.459 178.807 176.300 0.081 0.000 1.069 150 M CA 2.628 57.975 55.300 0.079 0.000 1.102 150 M CB -0.823 31.799 32.600 0.037 0.000 1.336 150 M HN 0.476 nan 8.290 nan 0.000 0.404 151 T N -1.496 113.104 114.554 0.077 0.000 2.777 151 T HA -0.162 4.167 4.350 -0.034 0.000 0.266 151 T C 1.709 176.457 174.700 0.079 0.000 1.040 151 T CA 1.343 63.483 62.100 0.068 0.000 1.141 151 T CB -0.533 68.371 68.868 0.060 0.000 0.868 151 T HN 0.391 nan 8.240 nan 0.000 0.444 152 R N 1.180 121.737 120.500 0.094 0.000 2.094 152 R HA -0.110 4.210 4.340 -0.034 0.000 0.239 152 R C 2.679 179.049 176.300 0.116 0.000 1.137 152 R CA 1.329 57.493 56.100 0.106 0.000 0.943 152 R CB -0.125 30.249 30.300 0.124 0.000 0.850 152 R HN 0.198 nan 8.270 nan 0.000 0.433 153 R N 0.607 121.187 120.500 0.134 0.000 2.096 153 R HA -0.077 4.243 4.340 -0.034 0.000 0.235 153 R C 2.086 178.435 176.300 0.082 0.000 1.127 153 R CA 1.075 57.251 56.100 0.126 0.000 0.968 153 R CB -0.555 29.841 30.300 0.159 0.000 0.861 153 R HN 0.378 nan 8.270 nan 0.000 0.440 154 E N 0.811 121.056 120.200 0.075 0.000 2.085 154 E HA -0.119 4.211 4.350 -0.034 0.000 0.194 154 E C 2.174 178.808 176.600 0.057 0.000 0.994 154 E CA 0.926 57.360 56.400 0.057 0.000 0.801 154 E CB -0.216 29.514 29.700 0.050 0.000 0.743 154 E HN 0.343 nan 8.360 nan 0.000 0.453 155 I N 0.787 121.396 120.570 0.065 0.000 2.202 155 I HA -0.238 3.911 4.170 -0.034 0.000 0.242 155 I C 2.236 178.396 176.117 0.073 0.000 1.091 155 I CA 1.066 62.408 61.300 0.069 0.000 1.368 155 I CB -0.188 37.852 38.000 0.068 0.000 1.058 155 I HN 0.069 nan 8.210 nan 0.000 0.410 156 E N 0.366 120.609 120.200 0.071 0.000 2.110 156 E HA -0.264 4.066 4.350 -0.034 0.000 0.193 156 E C 2.260 178.883 176.600 0.039 0.000 0.988 156 E CA 0.942 57.378 56.400 0.060 0.000 0.804 156 E CB -0.129 29.618 29.700 0.078 0.000 0.745 156 E HN 0.331 nan 8.360 nan 0.000 0.458 157 R N 1.176 121.695 120.500 0.033 0.000 2.075 157 R HA -0.158 4.162 4.340 -0.034 0.000 0.232 157 R C 2.021 178.348 176.300 0.046 0.000 1.126 157 R CA 1.224 57.337 56.100 0.022 0.000 0.963 157 R CB -0.008 30.303 30.300 0.020 0.000 0.858 157 R HN 0.134 nan 8.270 nan 0.000 0.435 158 E N 0.516 120.752 120.200 0.060 0.000 2.065 158 E HA -0.232 4.098 4.350 -0.034 0.000 0.201 158 E C 2.005 178.694 176.600 0.148 0.000 1.016 158 E CA 1.729 58.175 56.400 0.077 0.000 0.818 158 E CB -0.089 29.658 29.700 0.079 0.000 0.749 158 E HN 0.358 nan 8.360 nan 0.000 0.453 159 I N 0.778 121.456 120.570 0.181 0.000 2.286 159 I HA -0.263 3.886 4.170 -0.034 0.000 0.248 159 I C 2.779 179.004 176.117 0.180 0.000 1.115 159 I CA 0.618 62.069 61.300 0.252 0.000 1.392 159 I CB -1.545 36.525 38.000 0.116 0.000 1.065 159 I HN 0.295 nan 8.210 nan 0.000 0.418 160 c N 1.210 119.865 118.600 0.093 0.000 2.401 160 c HA -0.165 4.385 4.570 -0.034 0.000 0.276 160 c C 2.592 176.731 174.090 0.082 0.000 1.233 160 c CA 0.871 57.231 56.329 0.053 0.000 1.753 160 c CB -1.076 41.443 42.510 0.015 0.000 2.029 160 c HN 0.433 nan 8.230 nan 0.000 0.478 161 L N -0.154 121.125 121.223 0.094 0.000 2.611 161 L HA 0.075 4.395 4.340 -0.034 0.000 0.229 161 L C 2.166 179.105 176.870 0.114 0.000 1.137 161 L CA -0.102 54.785 54.840 0.077 0.000 0.901 161 L CB -0.642 41.437 42.059 0.033 0.000 1.098 161 L HN 0.616 nan 8.230 nan 0.000 0.456 162 W N 1.807 123.096 121.300 -0.018 0.000 2.304 162 W HA -0.207 4.410 4.660 -0.072 0.000 0.315 162 W C 1.576 178.086 176.519 -0.015 0.000 1.233 162 W CA 2.039 59.374 57.345 -0.017 0.000 1.261 162 W CB -0.212 29.236 29.460 -0.021 0.000 1.150 162 W HN 0.261 nan 8.180 nan 0.000 0.494 163 G N 0.241 109.225 108.800 0.306 0.000 3.383 163 G HA2 0.261 4.200 3.960 -0.034 0.000 0.251 163 G HA3 0.261 4.200 3.960 -0.034 0.000 0.251 163 G C -0.243 174.713 174.900 0.093 0.000 1.203 163 G CA 0.008 45.232 45.100 0.206 0.000 0.852 163 G HN 0.453 nan 8.290 nan 0.000 0.531 164 Q N 0.000 119.833 119.800 0.054 0.000 2.315 164 Q HA 0.000 4.320 4.340 -0.034 0.000 0.214 164 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 164 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 164 Q HN 0.000 nan 8.270 nan 0.000 0.481