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 1vch_1_D DATA FIRST_RESID 1 DATA SEQUENCE METYPITVGG VTRHVPLIEP LPGRRIPLVE FLGDPEFTRA AAEALRPLVP DATA SEQUENCE KEAEILFTTE TSPIPLTHVL AEALGLPYVV ARRRRRPYME DPIIQEVQTL DATA SEQUENCE TXXVGEVLWL DRRFAEKLLN QRVVLVSDVV ASGETMRAME KMVLRAGGHV DATA SEQUENCE VARLAVFRQG TPGLAVDTVA ELPVL 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 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 1.886 122.084 120.200 -0.003 0.000 2.452 2 E HA 0.382 4.733 4.350 0.001 0.000 0.261 2 E C -0.271 176.342 176.600 0.020 0.000 0.987 2 E CA 0.695 57.099 56.400 0.006 0.000 0.926 2 E CB 0.624 30.334 29.700 0.016 0.000 0.934 2 E HN 0.678 nan 8.360 nan 0.000 0.452 3 T N -0.078 114.495 114.554 0.031 0.000 2.865 3 T HA 0.508 4.859 4.350 0.001 0.000 0.294 3 T C -1.374 173.402 174.700 0.128 0.000 1.119 3 T CA -0.874 61.266 62.100 0.066 0.000 1.007 3 T CB 1.048 69.946 68.868 0.051 0.000 1.225 3 T HN 0.450 nan 8.240 nan 0.000 0.515 4 Y N 1.568 121.881 120.300 0.022 0.000 2.457 4 Y HA 0.559 5.110 4.550 0.001 0.000 0.343 4 Y C -2.755 173.169 175.900 0.040 0.000 0.994 4 Y CA -2.420 55.696 58.100 0.027 0.000 1.031 4 Y CB 2.578 41.028 38.460 -0.017 0.000 1.246 4 Y HN 0.518 nan 8.280 nan 0.000 0.449 5 P HA 0.199 nan 4.420 nan 0.000 0.281 5 P C -0.918 176.407 177.300 0.042 0.000 1.286 5 P CA 0.231 63.267 63.100 -0.106 0.000 0.772 5 P CB 0.983 32.603 31.700 -0.134 0.000 0.862 6 I N 4.098 124.673 120.570 0.009 0.000 2.441 6 I HA 0.390 4.560 4.170 0.001 0.000 0.295 6 I C 0.768 176.966 176.117 0.135 0.000 0.994 6 I CA -0.311 61.063 61.300 0.123 0.000 1.144 6 I CB 1.912 39.954 38.000 0.070 0.000 1.314 6 I HN 0.375 nan 8.210 nan 0.000 0.445 7 T N 3.091 117.807 114.554 0.269 0.000 2.921 7 T HA 0.782 5.133 4.350 0.001 0.000 0.297 7 T C -0.855 174.045 174.700 0.333 0.000 1.013 7 T CA -0.666 61.594 62.100 0.266 0.000 0.990 7 T CB 1.776 70.726 68.868 0.138 0.000 1.023 7 T HN 0.184 nan 8.240 nan 0.000 0.447 8 V N 2.248 122.381 119.914 0.364 0.000 2.577 8 V HA 0.711 4.832 4.120 0.001 0.000 0.303 8 V C 1.141 177.302 176.094 0.111 0.000 1.042 8 V CA -0.159 62.242 62.300 0.167 0.000 0.872 8 V CB 1.214 33.046 31.823 0.017 0.000 0.998 8 V HN 1.529 nan 8.190 nan 0.000 0.423 9 G N 3.332 112.157 108.800 0.041 0.000 2.390 9 G HA2 0.052 4.012 3.960 0.001 0.000 0.299 9 G HA3 0.052 4.012 3.960 0.001 0.000 0.299 9 G C 1.258 176.193 174.900 0.058 0.000 1.002 9 G CA 1.103 46.221 45.100 0.030 0.000 0.979 9 G HN 2.429 nan 8.290 nan 0.000 0.513 10 G N -3.374 105.470 108.800 0.074 0.000 2.179 10 G HA2 -0.072 3.889 3.960 0.001 0.000 0.260 10 G HA3 -0.072 3.889 3.960 0.001 0.000 0.260 10 G C 0.394 175.347 174.900 0.088 0.000 0.977 10 G CA 0.516 45.657 45.100 0.069 0.000 0.641 10 G HN 1.652 nan 8.290 nan 0.000 0.533 11 V N 1.711 121.714 119.914 0.148 0.000 2.407 11 V HA 0.644 4.764 4.120 0.001 0.000 0.278 11 V C 0.534 176.715 176.094 0.146 0.000 1.037 11 V CA 0.048 62.453 62.300 0.174 0.000 0.900 11 V CB 1.567 33.578 31.823 0.314 0.000 0.983 11 V HN 0.264 nan 8.190 nan 0.000 0.459 12 T N 6.004 120.554 114.554 -0.008 0.000 2.859 12 T HA 0.652 5.003 4.350 0.001 0.000 0.281 12 T C -0.327 174.167 174.700 -0.344 0.000 1.005 12 T CA -0.709 61.304 62.100 -0.146 0.000 1.025 12 T CB 1.117 69.889 68.868 -0.159 0.000 0.977 12 T HN 0.468 nan 8.240 nan 0.000 0.458 13 R N 1.580 121.781 120.500 -0.499 0.000 2.604 13 R HA 0.305 4.646 4.340 0.001 0.000 0.281 13 R C -1.167 174.808 176.300 -0.541 0.000 1.020 13 R CA -0.761 54.998 56.100 -0.567 0.000 0.899 13 R CB 1.406 31.224 30.300 -0.804 0.000 1.205 13 R HN 0.681 nan 8.270 nan 0.000 0.450 14 H N 2.188 121.164 119.070 -0.156 0.000 2.685 14 H HA 0.259 4.816 4.556 0.001 0.000 0.286 14 H C 0.298 175.567 175.328 -0.097 0.000 1.102 14 H CA -0.372 55.614 56.048 -0.104 0.000 1.254 14 H CB 1.037 30.748 29.762 -0.086 0.000 1.397 14 H HN 0.327 nan 8.280 nan 0.000 0.473 15 V N 2.051 121.963 119.914 -0.003 0.000 2.732 15 V HA 0.591 4.712 4.120 0.001 0.000 0.310 15 V C -2.676 173.423 176.094 0.008 0.000 1.053 15 V CA -2.837 59.444 62.300 -0.032 0.000 0.957 15 V CB 2.093 33.859 31.823 -0.095 0.000 1.018 15 V HN 0.323 nan 8.190 nan 0.000 0.452 16 P HA 0.351 nan 4.420 nan 0.000 0.271 16 P C -0.849 176.444 177.300 -0.011 0.000 1.233 16 P CA -0.152 62.946 63.100 -0.004 0.000 0.789 16 P CB 0.380 32.071 31.700 -0.015 0.000 0.951 17 L N 2.254 123.474 121.223 -0.004 0.000 2.307 17 L HA 0.528 4.868 4.340 0.001 0.000 0.284 17 L C 0.494 177.347 176.870 -0.029 0.000 1.023 17 L CA -0.696 54.131 54.840 -0.022 0.000 0.810 17 L CB 0.618 42.674 42.059 -0.004 0.000 1.231 17 L HN 0.304 nan 8.230 nan 0.000 0.423 18 I N -0.481 120.063 120.570 -0.043 0.000 2.982 18 I HA 0.576 4.747 4.170 0.001 0.000 0.312 18 I C -0.430 175.665 176.117 -0.036 0.000 1.041 18 I CA -0.672 60.608 61.300 -0.035 0.000 1.053 18 I CB 2.003 39.981 38.000 -0.036 0.000 1.248 18 I HN 0.622 nan 8.210 nan 0.000 0.471 19 E N 3.310 123.494 120.200 -0.027 0.000 3.374 19 E HA 0.335 4.685 4.350 0.001 0.000 0.223 19 E C -1.945 174.642 176.600 -0.021 0.000 1.210 19 E CA -1.743 54.641 56.400 -0.025 0.000 0.987 19 E CB 0.699 30.388 29.700 -0.019 0.000 1.322 19 E HN 0.549 nan 8.360 nan 0.000 0.404 20 P HA -0.142 nan 4.420 nan 0.000 0.217 20 P C 0.017 177.309 177.300 -0.014 0.000 1.148 20 P CA 0.962 64.052 63.100 -0.018 0.000 0.828 20 P CB 0.564 32.251 31.700 -0.021 0.000 0.783 21 L N 0.446 121.659 121.223 -0.016 0.000 2.408 21 L HA 0.419 4.760 4.340 0.001 0.000 0.268 21 L C -2.528 174.334 176.870 -0.013 0.000 0.986 21 L CA -2.833 51.999 54.840 -0.013 0.000 0.820 21 L CB 2.626 44.677 42.059 -0.013 0.000 1.303 21 L HN -0.279 nan 8.230 nan 0.000 0.411 22 P HA -0.026 nan 4.420 nan 0.000 0.258 22 P C 0.780 178.074 177.300 -0.010 0.000 1.172 22 P CA 1.060 64.155 63.100 -0.009 0.000 0.762 22 P CB 0.723 32.419 31.700 -0.006 0.000 0.764 23 G N 3.290 112.084 108.800 -0.010 0.000 2.176 23 G HA2 -0.251 3.709 3.960 0.001 0.000 0.253 23 G HA3 -0.251 3.709 3.960 0.001 0.000 0.253 23 G C 0.231 175.122 174.900 -0.015 0.000 0.979 23 G CA -0.345 44.748 45.100 -0.010 0.000 0.641 23 G HN 0.613 nan 8.290 nan 0.000 0.530 24 R N 0.512 121.000 120.500 -0.019 0.000 2.371 24 R HA 0.481 4.821 4.340 0.001 0.000 0.312 24 R C 0.013 176.291 176.300 -0.037 0.000 0.980 24 R CA -0.647 55.436 56.100 -0.028 0.000 0.867 24 R CB 1.000 31.284 30.300 -0.026 0.000 1.163 24 R HN 0.225 nan 8.270 nan 0.000 0.492 25 R N 3.200 123.672 120.500 -0.046 0.000 2.474 25 R HA 0.584 4.925 4.340 0.001 0.000 0.295 25 R C 0.007 176.247 176.300 -0.099 0.000 0.980 25 R CA -0.609 55.455 56.100 -0.059 0.000 0.934 25 R CB 1.523 31.796 30.300 -0.045 0.000 1.101 25 R HN 0.537 nan 8.270 nan 0.000 0.469 26 I N -1.483 119.021 120.570 -0.111 0.000 2.865 26 I HA 0.607 4.778 4.170 0.001 0.000 0.302 26 I C -2.816 173.200 176.117 -0.169 0.000 1.140 26 I CA -3.368 57.834 61.300 -0.165 0.000 1.021 26 I CB 2.665 40.583 38.000 -0.137 0.000 1.233 26 I HN 0.289 nan 8.210 nan 0.000 0.427 27 P HA 0.178 nan 4.420 nan 0.000 0.271 27 P C -0.949 176.248 177.300 -0.171 0.000 1.218 27 P CA -0.227 62.761 63.100 -0.187 0.000 0.780 27 P CB 0.614 32.171 31.700 -0.238 0.000 0.901 28 L N 4.720 125.868 121.223 -0.126 0.000 2.259 28 L HA 0.268 4.609 4.340 0.001 0.000 0.288 28 L C -0.890 175.896 176.870 -0.140 0.000 1.051 28 L CA -0.317 54.456 54.840 -0.112 0.000 0.824 28 L CB 0.416 42.433 42.059 -0.069 0.000 1.206 28 L HN 0.024 nan 8.230 nan 0.000 0.429 29 V N 4.631 124.442 119.914 -0.172 0.000 2.461 29 V HA 0.409 4.530 4.120 0.001 0.000 0.275 29 V C -0.050 175.947 176.094 -0.161 0.000 1.047 29 V CA -0.371 61.804 62.300 -0.207 0.000 0.955 29 V CB 1.139 32.812 31.823 -0.250 0.000 0.988 29 V HN 0.780 nan 8.190 nan 0.000 0.471 30 E N 3.391 123.477 120.200 -0.191 0.000 2.244 30 E HA 0.454 4.805 4.350 0.001 0.000 0.260 30 E C -0.524 176.018 176.600 -0.096 0.000 0.884 30 E CA -0.434 55.908 56.400 -0.097 0.000 0.777 30 E CB 1.176 30.854 29.700 -0.036 0.000 1.197 30 E HN 0.395 nan 8.360 nan 0.000 0.416 31 F N 2.491 122.549 119.950 0.179 0.000 2.619 31 F HA 0.292 4.820 4.527 0.001 0.000 0.293 31 F C 0.782 176.658 175.800 0.126 0.000 1.119 31 F CA -0.143 57.969 58.000 0.187 0.000 1.445 31 F CB 0.206 39.264 39.000 0.095 0.000 1.119 31 F HN 0.341 nan 8.300 nan 0.000 0.573 32 L N 0.396 121.763 121.223 0.241 0.000 2.525 32 L HA 0.150 4.490 4.340 0.001 0.000 0.278 32 L C 1.508 178.450 176.870 0.120 0.000 1.218 32 L CA 0.808 55.740 54.840 0.152 0.000 0.878 32 L CB -0.364 41.759 42.059 0.107 0.000 1.127 32 L HN 0.508 nan 8.230 nan 0.000 0.492 33 G N 1.863 110.723 108.800 0.099 0.000 2.155 33 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 33 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 33 G C 0.075 175.031 174.900 0.093 0.000 0.983 33 G CA 0.282 45.428 45.100 0.077 0.000 0.676 33 G HN 0.740 nan 8.290 nan 0.000 0.528 34 D N -0.374 120.111 120.400 0.143 0.000 2.443 34 D HA 0.449 5.090 4.640 0.001 0.000 0.281 34 D C -0.974 175.447 176.300 0.202 0.000 1.210 34 D CA -1.752 52.352 54.000 0.173 0.000 0.875 34 D CB 1.055 41.992 40.800 0.228 0.000 1.125 34 D HN 0.087 nan 8.370 nan 0.000 0.503 35 P HA -0.157 nan 4.420 nan 0.000 0.216 35 P C 1.249 178.623 177.300 0.123 0.000 1.153 35 P CA 0.961 64.125 63.100 0.106 0.000 0.858 35 P CB 0.488 32.230 31.700 0.070 0.000 0.789 36 E N -1.580 118.705 120.200 0.141 0.000 2.051 36 E HA -0.213 4.137 4.350 0.001 0.000 0.192 36 E C 1.809 178.548 176.600 0.232 0.000 0.991 36 E CA 0.930 57.419 56.400 0.149 0.000 0.799 36 E CB -0.523 29.255 29.700 0.129 0.000 0.748 36 E HN 0.075 nan 8.360 nan 0.000 0.449 37 F N 1.436 121.458 119.950 0.119 0.000 2.186 37 F HA -0.090 4.437 4.527 0.001 0.000 0.299 37 F C 2.278 178.249 175.800 0.284 0.000 1.090 37 F CA 1.656 59.773 58.000 0.195 0.000 1.307 37 F CB -0.615 38.500 39.000 0.193 0.000 1.019 37 F HN -0.016 nan 8.300 nan 0.000 0.489 38 T N 0.228 114.938 114.554 0.261 0.000 2.746 38 T HA -0.212 4.138 4.350 0.001 0.000 0.267 38 T C 2.136 176.742 174.700 -0.155 0.000 1.039 38 T CA 1.667 63.749 62.100 -0.029 0.000 1.142 38 T CB -0.284 68.604 68.868 0.033 0.000 0.866 38 T HN 0.217 nan 8.240 nan 0.000 0.444 39 R N 0.782 121.257 120.500 -0.041 0.000 2.092 39 R HA 0.063 4.403 4.340 0.001 0.000 0.231 39 R C 2.527 178.781 176.300 -0.077 0.000 1.119 39 R CA 1.184 57.249 56.100 -0.058 0.000 0.970 39 R CB -0.365 29.931 30.300 -0.007 0.000 0.864 39 R HN 0.350 nan 8.270 nan 0.000 0.440 40 A N 0.571 123.362 122.820 -0.047 0.000 1.930 40 A HA -0.060 4.261 4.320 0.001 0.000 0.217 40 A C 2.295 179.795 177.584 -0.140 0.000 1.175 40 A CA 1.545 53.553 52.037 -0.050 0.000 0.627 40 A CB -0.646 18.373 19.000 0.033 0.000 0.815 40 A HN 0.520 nan 8.150 nan 0.000 0.443 41 A N -0.189 122.481 122.820 -0.249 0.000 1.897 41 A HA 0.251 4.572 4.320 0.001 0.000 0.215 41 A C 2.496 179.891 177.584 -0.315 0.000 1.181 41 A CA 1.812 53.639 52.037 -0.350 0.000 0.620 41 A CB -0.974 17.666 19.000 -0.599 0.000 0.821 41 A HN 0.983 nan 8.150 nan 0.000 0.443 42 A N -0.088 122.552 122.820 -0.300 0.000 1.902 42 A HA -0.178 4.143 4.320 0.001 0.000 0.217 42 A C 1.903 179.388 177.584 -0.166 0.000 1.181 42 A CA 1.672 53.567 52.037 -0.237 0.000 0.623 42 A CB -0.553 18.324 19.000 -0.205 0.000 0.818 42 A HN 0.621 nan 8.150 nan 0.000 0.443 43 E N -0.397 119.723 120.200 -0.134 0.000 2.153 43 E HA -0.097 4.254 4.350 0.001 0.000 0.194 43 E C 2.205 178.746 176.600 -0.099 0.000 0.988 43 E CA 0.830 57.173 56.400 -0.096 0.000 0.811 43 E CB -0.234 29.425 29.700 -0.068 0.000 0.746 43 E HN 0.637 nan 8.360 nan 0.000 0.466 44 A N 0.700 123.446 122.820 -0.123 0.000 1.968 44 A HA -0.084 4.236 4.320 0.001 0.000 0.217 44 A C 2.065 179.576 177.584 -0.122 0.000 1.169 44 A CA 0.802 52.767 52.037 -0.119 0.000 0.638 44 A CB -0.274 18.637 19.000 -0.147 0.000 0.812 44 A HN 0.127 nan 8.150 nan 0.000 0.446 45 L N -1.525 119.611 121.223 -0.144 0.000 2.270 45 L HA 0.001 4.342 4.340 0.001 0.000 0.210 45 L C 2.567 179.375 176.870 -0.102 0.000 1.104 45 L CA 0.841 55.603 54.840 -0.131 0.000 0.804 45 L CB -0.387 41.578 42.059 -0.156 0.000 0.937 45 L HN 0.419 nan 8.230 nan 0.000 0.450 46 R N 1.011 121.452 120.500 -0.099 0.000 2.113 46 R HA -0.203 4.138 4.340 0.001 0.000 0.244 46 R C -0.546 175.716 176.300 -0.063 0.000 1.142 46 R CA 2.128 58.181 56.100 -0.079 0.000 0.953 46 R CB -1.149 29.108 30.300 -0.072 0.000 0.860 46 R HN 0.212 nan 8.270 nan 0.000 0.438 47 P HA -0.113 nan 4.420 nan 0.000 0.225 47 P C 0.580 177.853 177.300 -0.045 0.000 1.148 47 P CA 1.129 64.202 63.100 -0.046 0.000 0.779 47 P CB 0.026 31.700 31.700 -0.043 0.000 0.780 48 L N -2.156 119.034 121.223 -0.054 0.000 2.509 48 L HA 0.047 4.387 4.340 0.001 0.000 0.222 48 L C 0.556 177.398 176.870 -0.046 0.000 1.123 48 L CA 0.039 54.849 54.840 -0.050 0.000 0.856 48 L CB -0.302 41.721 42.059 -0.060 0.000 0.985 48 L HN -0.223 nan 8.230 nan 0.000 0.456 49 V N 2.559 122.443 119.914 -0.049 0.000 2.508 49 V HA 0.144 4.264 4.120 0.001 0.000 0.281 49 V C -1.587 174.487 176.094 -0.035 0.000 1.041 49 V CA -1.340 60.934 62.300 -0.045 0.000 1.016 49 V CB 0.407 32.200 31.823 -0.050 0.000 0.984 49 V HN 0.098 nan 8.190 nan 0.000 0.478 50 P HA 0.156 nan 4.420 nan 0.000 0.272 50 P C 0.249 177.535 177.300 -0.022 0.000 1.223 50 P CA -0.499 62.587 63.100 -0.023 0.000 0.784 50 P CB 1.226 32.914 31.700 -0.020 0.000 0.923 51 K N 1.849 122.239 120.400 -0.017 0.000 2.211 51 K HA -0.148 4.172 4.320 0.001 0.000 0.203 51 K C 1.688 178.280 176.600 -0.014 0.000 1.050 51 K CA 1.380 57.658 56.287 -0.015 0.000 0.945 51 K CB -0.315 32.178 32.500 -0.011 0.000 0.732 51 K HN 0.539 nan 8.250 nan 0.000 0.451 52 E N -0.093 120.100 120.200 -0.011 0.000 2.502 52 E HA 0.018 4.369 4.350 0.001 0.000 0.194 52 E C -0.248 176.339 176.600 -0.022 0.000 1.062 52 E CA 0.148 56.543 56.400 -0.009 0.000 0.867 52 E CB -0.251 29.450 29.700 0.002 0.000 0.888 52 E HN 0.186 nan 8.360 nan 0.000 0.510 53 A N 1.431 124.234 122.820 -0.028 0.000 2.511 53 A HA 0.037 4.357 4.320 0.001 0.000 0.242 53 A C 0.596 178.161 177.584 -0.032 0.000 1.069 53 A CA 0.021 52.036 52.037 -0.037 0.000 0.763 53 A CB 0.231 19.211 19.000 -0.034 0.000 1.001 53 A HN 0.303 nan 8.150 nan 0.000 0.498 54 E N 1.097 121.274 120.200 -0.039 0.000 2.453 54 E HA 0.371 4.721 4.350 0.001 0.000 0.211 54 E C -0.158 176.428 176.600 -0.023 0.000 0.897 54 E CA 0.216 56.599 56.400 -0.029 0.000 1.063 54 E CB 0.770 30.452 29.700 -0.030 0.000 1.080 54 E HN 0.695 nan 8.360 nan 0.000 0.512 55 I N 0.793 121.349 120.570 -0.023 0.000 2.828 55 I HA 0.240 4.411 4.170 0.001 0.000 0.295 55 I C -1.884 174.240 176.117 0.013 0.000 1.459 55 I CA -0.805 60.490 61.300 -0.009 0.000 1.015 55 I CB 1.678 39.662 38.000 -0.026 0.000 1.345 55 I HN -0.131 nan 8.210 nan 0.000 0.449 56 L N 5.555 126.804 121.223 0.044 0.000 2.334 56 L HA 0.574 4.915 4.340 0.001 0.000 0.272 56 L C -1.315 175.639 176.870 0.141 0.000 1.020 56 L CA -0.753 54.132 54.840 0.075 0.000 0.812 56 L CB 1.722 43.805 42.059 0.041 0.000 1.264 56 L HN 0.424 nan 8.230 nan 0.000 0.439 57 F N 0.979 120.910 119.950 -0.032 0.000 2.562 57 F HA 0.617 5.144 4.527 0.001 0.000 0.319 57 F C -0.305 175.478 175.800 -0.029 0.000 1.154 57 F CA -0.550 57.425 58.000 -0.042 0.000 0.931 57 F CB 1.820 40.793 39.000 -0.045 0.000 1.198 57 F HN 0.410 nan 8.300 nan 0.000 0.444 58 T N 2.808 117.685 114.554 0.538 0.000 2.804 58 T HA 0.762 5.113 4.350 0.001 0.000 0.290 58 T C -1.046 173.836 174.700 0.303 0.000 1.099 58 T CA -0.204 62.050 62.100 0.256 0.000 1.011 58 T CB 1.621 70.556 68.868 0.111 0.000 1.291 58 T HN 0.769 nan 8.240 nan 0.000 0.523 59 T N -0.105 114.553 114.554 0.173 0.000 2.887 59 T HA 0.656 5.006 4.350 0.001 0.000 0.288 59 T C -0.150 174.638 174.700 0.146 0.000 1.021 59 T CA -0.925 61.282 62.100 0.177 0.000 1.000 59 T CB 1.365 70.307 68.868 0.122 0.000 1.034 59 T HN 0.813 nan 8.240 nan 0.000 0.467 60 E N 1.343 121.635 120.200 0.153 0.000 2.408 60 E HA 0.326 4.676 4.350 0.001 0.000 0.259 60 E C -0.231 176.436 176.600 0.111 0.000 1.110 60 E CA -0.685 55.793 56.400 0.130 0.000 0.929 60 E CB 0.482 30.259 29.700 0.129 0.000 0.971 60 E HN 0.605 nan 8.360 nan 0.000 0.438 61 T N 0.932 115.547 114.554 0.101 0.000 3.085 61 T HA -0.016 4.335 4.350 0.001 0.000 0.241 61 T C 1.863 176.628 174.700 0.110 0.000 0.988 61 T CA 0.448 62.608 62.100 0.101 0.000 1.117 61 T CB -0.097 68.822 68.868 0.084 0.000 0.978 61 T HN 0.408 nan 8.240 nan 0.000 0.454 62 S N 2.591 118.364 115.700 0.121 0.000 2.402 62 S HA -0.074 4.396 4.470 0.001 0.000 0.233 62 S C -0.863 173.854 174.600 0.195 0.000 1.030 62 S CA 1.356 59.657 58.200 0.168 0.000 1.003 62 S CB -1.159 62.148 63.200 0.179 0.000 0.813 62 S HN 0.421 nan 8.310 nan 0.000 0.477 63 P HA 0.139 nan 4.420 nan 0.000 0.237 63 P C 1.039 178.340 177.300 0.001 0.000 1.178 63 P CA 0.459 63.602 63.100 0.071 0.000 0.766 63 P CB -0.114 31.625 31.700 0.064 0.000 0.876 64 I N 0.481 121.078 120.570 0.045 0.000 2.127 64 I HA -0.190 3.980 4.170 0.001 0.000 0.241 64 I C -0.521 175.573 176.117 -0.038 0.000 1.075 64 I CA 2.013 63.330 61.300 0.028 0.000 1.334 64 I CB -1.868 36.191 38.000 0.098 0.000 1.040 64 I HN 0.038 nan 8.210 nan 0.000 0.405 65 P HA -0.183 nan 4.420 nan 0.000 0.215 65 P C 1.825 179.054 177.300 -0.117 0.000 1.153 65 P CA 1.143 64.220 63.100 -0.038 0.000 0.853 65 P CB -0.006 31.704 31.700 0.015 0.000 0.788 66 L N -0.633 120.459 121.223 -0.218 0.000 1.989 66 L HA -0.174 4.166 4.340 0.001 0.000 0.211 66 L C 1.999 178.691 176.870 -0.298 0.000 1.071 66 L CA 2.341 56.961 54.840 -0.368 0.000 0.749 66 L CB -1.690 40.039 42.059 -0.549 0.000 0.890 66 L HN -0.052 nan 8.230 nan 0.000 0.431 67 T N -1.908 112.470 114.554 -0.294 0.000 2.821 67 T HA -0.221 4.130 4.350 0.001 0.000 0.267 67 T C 1.738 176.091 174.700 -0.577 0.000 1.046 67 T CA 1.601 63.471 62.100 -0.384 0.000 1.139 67 T CB -0.480 68.166 68.868 -0.370 0.000 0.871 67 T HN 0.613 nan 8.240 nan 0.000 0.454 68 H N 0.660 119.319 119.070 -0.685 0.000 2.293 68 H HA -0.033 4.524 4.556 0.001 0.000 0.300 68 H C 2.088 177.258 175.328 -0.264 0.000 1.082 68 H CA 1.559 57.252 56.048 -0.592 0.000 1.308 68 H CB -0.391 29.213 29.762 -0.263 0.000 1.375 68 H HN 0.088 nan 8.280 nan 0.000 0.495 69 V N 0.417 120.293 119.914 -0.063 0.000 2.407 69 V HA -0.211 3.910 4.120 0.001 0.000 0.248 69 V C 2.496 178.511 176.094 -0.131 0.000 1.055 69 V CA 1.559 63.824 62.300 -0.057 0.000 1.049 69 V CB -0.637 31.152 31.823 -0.057 0.000 0.662 69 V HN 0.393 nan 8.190 nan 0.000 0.455 70 L N 0.911 122.024 121.223 -0.183 0.000 2.027 70 L HA -0.010 4.330 4.340 0.001 0.000 0.206 70 L C 2.464 179.244 176.870 -0.150 0.000 1.074 70 L CA 2.331 57.072 54.840 -0.165 0.000 0.745 70 L CB -0.996 40.953 42.059 -0.183 0.000 0.898 70 L HN 0.196 nan 8.230 nan 0.000 0.433 71 A N -0.704 121.998 122.820 -0.196 0.000 1.908 71 A HA -0.286 4.034 4.320 0.001 0.000 0.218 71 A C 2.324 179.843 177.584 -0.108 0.000 1.181 71 A CA 1.895 53.855 52.037 -0.129 0.000 0.627 71 A CB -0.816 18.132 19.000 -0.087 0.000 0.818 71 A HN 0.640 nan 8.150 nan 0.000 0.445 72 E N -0.141 119.963 120.200 -0.159 0.000 2.038 72 E HA -0.167 4.183 4.350 0.001 0.000 0.195 72 E C 2.158 178.718 176.600 -0.065 0.000 1.000 72 E CA 1.223 57.557 56.400 -0.110 0.000 0.803 72 E CB -0.304 29.332 29.700 -0.106 0.000 0.750 72 E HN 0.522 nan 8.360 nan 0.000 0.448 73 A N 0.822 123.602 122.820 -0.068 0.000 1.940 73 A HA -0.148 4.172 4.320 0.001 0.000 0.219 73 A C 2.166 179.721 177.584 -0.047 0.000 1.176 73 A CA 1.241 53.247 52.037 -0.051 0.000 0.631 73 A CB -0.531 18.433 19.000 -0.058 0.000 0.814 73 A HN 0.339 nan 8.150 nan 0.000 0.446 74 L N -1.664 119.526 121.223 -0.054 0.000 2.418 74 L HA 0.167 4.507 4.340 0.001 0.000 0.218 74 L C 1.676 178.526 176.870 -0.033 0.000 1.125 74 L CA 0.563 55.377 54.840 -0.044 0.000 0.835 74 L CB -0.285 41.745 42.059 -0.049 0.000 0.953 74 L HN 0.585 nan 8.230 nan 0.000 0.454 75 G N 0.753 109.533 108.800 -0.034 0.000 2.160 75 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 75 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 75 G C -0.101 174.788 174.900 -0.019 0.000 1.022 75 G CA -0.014 45.071 45.100 -0.024 0.000 0.741 75 G HN 0.215 nan 8.290 nan 0.000 0.508 76 L N 0.142 121.354 121.223 -0.018 0.000 2.301 76 L HA 0.732 5.073 4.340 0.001 0.000 0.264 76 L C -1.772 175.109 176.870 0.017 0.000 1.016 76 L CA -2.492 52.344 54.840 -0.006 0.000 0.821 76 L CB 2.193 44.248 42.059 -0.008 0.000 1.346 76 L HN -0.011 nan 8.230 nan 0.000 0.429 77 P HA 0.387 nan 4.420 nan 0.000 0.284 77 P C -1.938 175.400 177.300 0.063 0.000 1.287 77 P CA -0.341 62.762 63.100 0.005 0.000 0.824 77 P CB 1.425 33.100 31.700 -0.041 0.000 1.180 78 Y N -1.878 118.348 120.300 -0.123 0.000 2.625 78 Y HA 0.670 5.221 4.550 0.001 0.000 0.338 78 Y C -1.192 174.488 175.900 -0.366 0.000 1.123 78 Y CA -1.485 56.505 58.100 -0.183 0.000 1.046 78 Y CB 0.747 39.123 38.460 -0.140 0.000 1.299 78 Y HN 0.352 nan 8.280 nan 0.000 0.464 79 V N -0.548 119.076 119.914 -0.483 0.000 3.001 79 V HA 0.946 5.066 4.120 0.001 0.000 0.314 79 V C -1.380 174.245 176.094 -0.782 0.000 1.099 79 V CA -1.233 60.314 62.300 -1.255 0.000 0.989 79 V CB 1.516 32.596 31.823 -1.238 0.000 1.040 79 V HN 0.825 nan 8.190 nan 0.000 0.434 80 V N 1.941 121.295 119.914 -0.932 0.000 2.525 80 V HA 0.814 4.935 4.120 0.001 0.000 0.299 80 V C 0.487 176.618 176.094 0.062 0.000 1.034 80 V CA -0.112 62.100 62.300 -0.146 0.000 0.863 80 V CB 1.392 33.269 31.823 0.089 0.000 0.999 80 V HN 1.417 nan 8.190 nan 0.000 0.423 81 A N 5.993 128.964 122.820 0.251 0.000 2.331 81 A HA 0.744 5.065 4.320 0.001 0.000 0.283 81 A C 0.238 177.992 177.584 0.284 0.000 1.142 81 A CA -0.496 51.740 52.037 0.333 0.000 0.812 81 A CB 0.458 19.754 19.000 0.493 0.000 1.074 81 A HN 0.736 nan 8.150 nan 0.000 0.497 82 R N 1.102 121.781 120.500 0.299 0.000 2.549 82 R HA 0.375 4.715 4.340 0.001 0.000 0.267 82 R C 0.132 176.607 176.300 0.291 0.000 1.045 82 R CA -0.486 55.759 56.100 0.243 0.000 1.115 82 R CB 0.791 31.200 30.300 0.181 0.000 1.121 82 R HN 0.795 nan 8.270 nan 0.000 0.543 83 R N 0.678 121.299 120.500 0.201 0.000 2.427 83 R HA 0.117 4.458 4.340 0.001 0.000 0.262 83 R C 0.035 176.449 176.300 0.189 0.000 0.943 83 R CA 0.055 56.289 56.100 0.223 0.000 1.081 83 R CB 0.329 30.713 30.300 0.140 0.000 1.166 83 R HN 0.556 nan 8.270 nan 0.000 0.534 84 R N -0.814 119.681 120.500 -0.008 0.000 2.728 84 R HA 0.209 4.550 4.340 0.001 0.000 0.259 84 R C -1.518 174.270 176.300 -0.853 0.000 1.057 84 R CA -0.949 54.918 56.100 -0.388 0.000 0.908 84 R CB 0.889 31.077 30.300 -0.187 0.000 1.259 84 R HN -0.091 nan 8.270 nan 0.000 0.472 85 R N 2.455 122.041 120.500 -1.525 0.000 2.537 85 R HA 0.131 4.471 4.340 0.001 0.000 0.280 85 R C -0.455 175.517 176.300 -0.547 0.000 1.058 85 R CA -0.114 55.256 56.100 -1.216 0.000 1.057 85 R CB 0.664 30.115 30.300 -1.415 0.000 0.973 85 R HN 0.815 nan 8.270 nan 0.000 0.438 86 R N 4.734 125.032 120.500 -0.337 0.000 2.732 86 R HA 0.548 4.889 4.340 0.001 0.000 0.278 86 R C -2.482 173.680 176.300 -0.230 0.000 0.976 86 R CA -2.011 53.954 56.100 -0.225 0.000 0.963 86 R CB 1.246 31.469 30.300 -0.128 0.000 1.150 86 R HN 0.407 nan 8.270 nan 0.000 0.478 87 P HA -0.108 nan 4.420 nan 0.000 0.265 87 P C -0.858 176.202 177.300 -0.401 0.000 1.187 87 P CA 0.375 63.177 63.100 -0.497 0.000 0.766 87 P CB 0.018 31.296 31.700 -0.704 0.000 0.820 88 Y N -2.869 117.404 120.300 -0.046 0.000 4.668 88 Y HA -0.230 4.321 4.550 0.001 0.000 0.234 88 Y C 1.074 176.952 175.900 -0.036 0.000 1.056 88 Y CA 0.156 58.234 58.100 -0.037 0.000 2.025 88 Y CB -2.907 35.530 38.460 -0.038 0.000 1.613 88 Y HN 0.389 nan 8.280 nan 0.000 0.653 89 M N 1.922 121.546 119.600 0.040 0.000 2.303 89 M HA 0.069 4.550 4.480 0.001 0.000 0.350 89 M C 0.658 176.997 176.300 0.063 0.000 1.518 89 M CA 0.584 55.906 55.300 0.036 0.000 1.070 89 M CB 0.449 33.055 32.600 0.011 0.000 1.910 89 M HN 0.289 nan 8.290 nan 0.000 0.458 90 E N 4.139 124.367 120.200 0.047 0.000 2.217 90 E HA -0.032 4.319 4.350 0.001 0.000 0.279 90 E C -0.401 176.235 176.600 0.059 0.000 1.068 90 E CA -0.278 56.147 56.400 0.041 0.000 0.882 90 E CB 0.454 30.156 29.700 0.004 0.000 1.039 90 E HN 0.739 nan 8.360 nan 0.000 0.418 91 D N 5.353 125.794 120.400 0.067 0.000 3.421 91 D HA -0.155 4.486 4.640 0.001 0.000 0.191 91 D C -2.134 174.218 176.300 0.086 0.000 1.267 91 D CA -0.068 53.976 54.000 0.074 0.000 0.702 91 D CB 0.183 41.012 40.800 0.048 0.000 0.925 91 D HN 0.181 nan 8.370 nan 0.000 0.424 92 P HA 0.133 nan 4.420 nan 0.000 0.275 92 P C 0.235 177.591 177.300 0.093 0.000 1.228 92 P CA -0.396 62.800 63.100 0.162 0.000 0.786 92 P CB 0.789 32.681 31.700 0.320 0.000 0.927 93 I N 3.216 123.830 120.570 0.073 0.000 2.416 93 I HA 0.219 4.390 4.170 0.001 0.000 0.288 93 I C 0.648 176.724 176.117 -0.067 0.000 1.051 93 I CA -0.369 60.939 61.300 0.014 0.000 1.375 93 I CB 0.281 38.310 38.000 0.048 0.000 1.407 93 I HN 0.135 nan 8.210 nan 0.000 0.516 94 I N 6.323 126.777 120.570 -0.194 0.000 2.404 94 I HA 0.372 4.543 4.170 0.001 0.000 0.293 94 I C -0.459 175.490 176.117 -0.280 0.000 0.992 94 I CA -0.644 60.397 61.300 -0.432 0.000 1.149 94 I CB 1.791 39.379 38.000 -0.687 0.000 1.315 94 I HN 0.473 nan 8.210 nan 0.000 0.446 95 Q N 5.029 124.671 119.800 -0.265 0.000 2.271 95 Q HA 0.296 4.637 4.340 0.001 0.000 0.268 95 Q C -1.154 174.770 176.000 -0.127 0.000 1.021 95 Q CA -0.556 55.160 55.803 -0.145 0.000 0.802 95 Q CB 2.054 30.752 28.738 -0.066 0.000 1.282 95 Q HN 0.602 nan 8.270 nan 0.000 0.431 96 E N 2.385 122.527 120.200 -0.096 0.000 2.301 96 E HA 0.496 4.846 4.350 0.001 0.000 0.275 96 E C -1.037 175.543 176.600 -0.034 0.000 1.030 96 E CA -0.634 55.731 56.400 -0.059 0.000 0.852 96 E CB 1.042 30.713 29.700 -0.049 0.000 1.060 96 E HN 0.484 nan 8.360 nan 0.000 0.401 97 V N 4.126 124.032 119.914 -0.015 0.000 2.472 97 V HA 0.076 4.196 4.120 0.001 0.000 0.290 97 V C 0.052 176.143 176.094 -0.005 0.000 1.037 97 V CA -0.695 61.599 62.300 -0.010 0.000 0.908 97 V CB 1.383 33.206 31.823 0.001 0.000 0.985 97 V HN 0.791 nan 8.190 nan 0.000 0.454 98 Q N 2.823 122.618 119.800 -0.008 0.000 2.308 98 Q HA 0.012 4.352 4.340 0.001 0.000 0.313 98 Q C 0.339 176.339 176.000 -0.000 0.000 1.075 98 Q CA 1.076 56.876 55.803 -0.005 0.000 0.995 98 Q CB 0.598 29.332 28.738 -0.007 0.000 1.107 98 Q HN 0.974 nan 8.270 nan 0.000 0.380 99 T N 2.209 116.764 114.554 0.002 0.000 2.960 99 T HA 0.445 4.795 4.350 0.001 0.000 0.279 99 T C 0.772 175.474 174.700 0.004 0.000 1.171 99 T CA -0.170 61.933 62.100 0.005 0.000 0.952 99 T CB 0.228 69.101 68.868 0.008 0.000 2.127 99 T HN 0.616 nan 8.240 nan 0.000 0.573 100 L N -0.196 121.030 121.223 0.005 0.000 2.590 100 L HA 0.424 4.764 4.340 0.001 0.000 0.181 100 L C 0.628 177.500 176.870 0.003 0.000 1.134 100 L CA 0.101 54.943 54.840 0.003 0.000 0.850 100 L CB 0.080 42.142 42.059 0.004 0.000 1.172 100 L HN 0.870 nan 8.230 nan 0.000 0.498 105 G N 1.844 110.655 108.800 0.019 0.000 2.516 105 G HA2 0.488 4.449 3.960 0.001 0.000 0.276 105 G HA3 0.488 4.449 3.960 0.001 0.000 0.276 105 G C -0.104 174.818 174.900 0.037 0.000 1.390 105 G CA -0.477 44.637 45.100 0.023 0.000 1.050 105 G HN 0.958 nan 8.290 nan 0.000 0.519 106 E N -1.078 119.146 120.200 0.040 0.000 2.442 106 E HA 0.178 4.529 4.350 0.001 0.000 0.262 106 E C -0.419 176.218 176.600 0.062 0.000 1.004 106 E CA 0.228 56.665 56.400 0.063 0.000 0.928 106 E CB 1.473 31.207 29.700 0.058 0.000 0.937 106 E HN 0.033 nan 8.360 nan 0.000 0.446 107 V N 4.898 124.879 119.914 0.112 0.000 2.444 107 V HA 0.293 4.413 4.120 0.001 0.000 0.294 107 V C 0.182 176.358 176.094 0.135 0.000 1.022 107 V CA -0.638 61.703 62.300 0.069 0.000 0.850 107 V CB 1.328 33.210 31.823 0.099 0.000 0.992 107 V HN 0.428 nan 8.190 nan 0.000 0.426 108 L N 4.051 125.282 121.223 0.014 0.000 2.307 108 L HA 0.529 4.869 4.340 0.001 0.000 0.282 108 L C -1.133 175.737 176.870 -0.001 0.000 1.051 108 L CA -0.247 54.666 54.840 0.122 0.000 0.804 108 L CB 1.463 43.582 42.059 0.101 0.000 1.197 108 L HN 0.600 nan 8.230 nan 0.000 0.431 109 W N 4.539 125.902 121.300 0.106 0.000 2.538 109 W HA 0.531 5.191 4.660 0.001 0.000 0.322 109 W C -0.889 175.709 176.519 0.131 0.000 1.028 109 W CA -0.449 56.956 57.345 0.100 0.000 1.228 109 W CB 1.449 30.953 29.460 0.075 0.000 1.356 109 W HN 0.118 nan 8.180 nan 0.000 0.452 110 L N 4.526 125.925 121.223 0.293 0.000 2.316 110 L HA 0.379 4.719 4.340 0.001 0.000 0.280 110 L C 0.123 177.120 176.870 0.210 0.000 1.006 110 L CA -0.367 54.620 54.840 0.246 0.000 0.836 110 L CB 0.610 42.772 42.059 0.173 0.000 1.221 110 L HN 0.344 nan 8.230 nan 0.000 0.418 111 D N 2.467 122.994 120.400 0.212 0.000 2.472 111 D HA -0.101 4.540 4.640 0.001 0.000 0.237 111 D C 1.069 177.402 176.300 0.055 0.000 1.141 111 D CA -0.053 53.999 54.000 0.087 0.000 0.875 111 D CB 1.274 42.031 40.800 -0.073 0.000 1.192 111 D HN 0.596 nan 8.370 nan 0.000 0.450 112 R N 3.260 123.776 120.500 0.027 0.000 2.103 112 R HA -0.164 4.177 4.340 0.001 0.000 0.242 112 R C 2.022 178.317 176.300 -0.008 0.000 1.142 112 R CA 1.508 57.619 56.100 0.019 0.000 0.960 112 R CB -0.164 30.144 30.300 0.012 0.000 0.858 112 R HN 0.436 nan 8.270 nan 0.000 0.439 113 R N -0.703 119.749 120.500 -0.080 0.000 2.105 113 R HA -0.132 4.209 4.340 0.001 0.000 0.239 113 R C 2.090 178.366 176.300 -0.040 0.000 1.135 113 R CA 1.335 57.364 56.100 -0.119 0.000 0.967 113 R CB -0.598 29.553 30.300 -0.248 0.000 0.861 113 R HN 0.269 nan 8.270 nan 0.000 0.442 114 F N 0.266 120.171 119.950 -0.075 0.000 2.187 114 F HA 0.092 4.620 4.527 0.001 0.000 0.295 114 F C 2.503 178.226 175.800 -0.128 0.000 1.091 114 F CA 0.356 58.279 58.000 -0.128 0.000 1.308 114 F CB -1.116 37.781 39.000 -0.171 0.000 1.030 114 F HN 0.003 nan 8.300 nan 0.000 0.487 115 A N -0.020 122.866 122.820 0.109 0.000 1.940 115 A HA -0.228 4.092 4.320 0.001 0.000 0.219 115 A C 2.132 179.737 177.584 0.035 0.000 1.176 115 A CA 1.890 53.955 52.037 0.046 0.000 0.631 115 A CB -0.854 18.177 19.000 0.052 0.000 0.814 115 A HN 0.432 nan 8.150 nan 0.000 0.446 116 E N -0.300 119.922 120.200 0.036 0.000 2.153 116 E HA -0.172 4.179 4.350 0.001 0.000 0.194 116 E C 1.681 178.295 176.600 0.022 0.000 0.988 116 E CA 1.240 57.654 56.400 0.024 0.000 0.811 116 E CB -0.107 29.601 29.700 0.013 0.000 0.746 116 E HN 0.595 nan 8.360 nan 0.000 0.466 117 K N 0.184 120.601 120.400 0.030 0.000 2.486 117 K HA 0.024 4.345 4.320 0.001 0.000 0.194 117 K C 1.562 178.160 176.600 -0.004 0.000 1.033 117 K CA 0.330 56.626 56.287 0.015 0.000 1.004 117 K CB 0.274 32.791 32.500 0.027 0.000 0.798 117 K HN 0.159 nan 8.250 nan 0.000 0.495 118 L N 0.642 121.864 121.223 -0.002 0.000 2.554 118 L HA 0.093 4.434 4.340 0.001 0.000 0.225 118 L C 0.533 177.420 176.870 0.028 0.000 1.104 118 L CA -0.409 54.433 54.840 0.004 0.000 0.866 118 L CB -0.032 42.032 42.059 0.009 0.000 1.047 118 L HN 0.134 nan 8.230 nan 0.000 0.468 119 L N 2.414 123.655 121.223 0.030 0.000 2.660 119 L HA -0.058 4.282 4.340 0.001 0.000 0.272 119 L C 0.769 177.667 176.870 0.047 0.000 1.194 119 L CA 0.630 55.494 54.840 0.040 0.000 0.945 119 L CB -0.555 41.522 42.059 0.031 0.000 1.212 119 L HN 0.307 nan 8.230 nan 0.000 0.490 120 N N 2.083 120.827 118.700 0.075 0.000 2.708 120 N HA -0.202 4.539 4.740 0.001 0.000 0.251 120 N C -0.473 175.092 175.510 0.091 0.000 1.123 120 N CA 0.837 53.947 53.050 0.100 0.000 0.739 120 N CB -0.607 37.920 38.487 0.066 0.000 1.113 120 N HN 0.679 nan 8.380 nan 0.000 0.561 121 Q N 0.288 120.114 119.800 0.044 0.000 2.226 121 Q HA 0.369 4.710 4.340 0.001 0.000 0.256 121 Q C 0.509 176.403 176.000 -0.175 0.000 0.962 121 Q CA -0.327 55.460 55.803 -0.026 0.000 0.887 121 Q CB 1.258 29.980 28.738 -0.025 0.000 1.282 121 Q HN 0.158 nan 8.270 nan 0.000 0.449 122 R N 0.657 121.032 120.500 -0.209 0.000 2.205 122 R HA 0.373 4.714 4.340 0.001 0.000 0.342 122 R C -0.444 175.741 176.300 -0.192 0.000 1.058 122 R CA -0.288 55.596 56.100 -0.359 0.000 0.904 122 R CB 0.461 30.638 30.300 -0.205 0.000 1.089 122 R HN 0.216 nan 8.270 nan 0.000 0.471 123 V N 3.899 123.702 119.914 -0.184 0.000 2.539 123 V HA 0.306 4.426 4.120 0.001 0.000 0.292 123 V C 0.174 176.247 176.094 -0.035 0.000 1.045 123 V CA -0.755 61.514 62.300 -0.053 0.000 0.945 123 V CB 1.956 33.798 31.823 0.031 0.000 0.993 123 V HN 0.381 nan 8.190 nan 0.000 0.464 124 V N 5.605 125.519 119.914 -0.001 0.000 2.409 124 V HA 0.413 4.534 4.120 0.001 0.000 0.291 124 V C -0.109 175.990 176.094 0.008 0.000 1.020 124 V CA -0.509 61.783 62.300 -0.012 0.000 0.848 124 V CB 1.567 33.376 31.823 -0.024 0.000 0.990 124 V HN 0.622 nan 8.190 nan 0.000 0.430 125 L N 5.404 126.610 121.223 -0.029 0.000 2.349 125 L HA 0.603 4.944 4.340 0.001 0.000 0.275 125 L C -0.466 176.373 176.870 -0.051 0.000 1.115 125 L CA -0.354 54.448 54.840 -0.064 0.000 0.820 125 L CB 1.355 43.332 42.059 -0.136 0.000 1.135 125 L HN 0.348 nan 8.230 nan 0.000 0.445 126 V N 2.111 122.001 119.914 -0.039 0.000 2.709 126 V HA 0.608 4.729 4.120 0.001 0.000 0.308 126 V C -0.323 175.749 176.094 -0.038 0.000 1.062 126 V CA -0.375 61.895 62.300 -0.049 0.000 0.901 126 V CB 2.058 33.842 31.823 -0.065 0.000 1.003 126 V HN 0.848 nan 8.190 nan 0.000 0.425 127 S N 0.950 116.630 115.700 -0.034 0.000 2.607 127 S HA 0.448 4.919 4.470 0.001 0.000 0.273 127 S C 0.081 174.702 174.600 0.035 0.000 1.148 127 S CA -0.096 58.108 58.200 0.006 0.000 0.833 127 S CB 1.974 65.183 63.200 0.015 0.000 1.130 127 S HN 0.916 nan 8.310 nan 0.000 0.470 128 D N 0.905 121.379 120.400 0.123 0.000 2.137 128 D HA 0.091 4.731 4.640 0.001 0.000 0.202 128 D C 0.568 177.053 176.300 0.309 0.000 0.970 128 D CA 1.065 55.234 54.000 0.283 0.000 0.837 128 D CB -0.240 40.856 40.800 0.493 0.000 0.981 128 D HN 0.255 nan 8.370 nan 0.000 0.475 129 V N 0.044 120.087 119.914 0.215 0.000 2.925 129 V HA 0.532 4.653 4.120 0.001 0.000 0.311 129 V C -0.899 175.257 176.094 0.104 0.000 1.104 129 V CA -1.187 61.229 62.300 0.194 0.000 0.954 129 V CB 2.792 34.711 31.823 0.159 0.000 1.022 129 V HN 0.053 nan 8.190 nan 0.000 0.427 130 V N 2.597 122.564 119.914 0.088 0.000 2.638 130 V HA 0.930 5.051 4.120 0.001 0.000 0.306 130 V C 0.131 176.249 176.094 0.040 0.000 1.052 130 V CA 0.608 62.936 62.300 0.046 0.000 0.885 130 V CB 1.510 33.349 31.823 0.026 0.000 0.999 130 V HN 1.179 nan 8.190 nan 0.000 0.424 131 A N 4.231 127.064 122.820 0.022 0.000 2.039 131 A HA 0.338 4.658 4.320 0.001 0.000 0.205 131 A C 1.954 179.542 177.584 0.007 0.000 2.297 131 A CA 0.854 52.900 52.037 0.014 0.000 1.472 131 A CB -0.541 18.464 19.000 0.008 0.000 1.030 131 A HN 1.498 nan 8.150 nan 0.000 0.511 132 S N -1.114 114.587 115.700 0.002 0.000 2.383 132 S HA 0.301 4.772 4.470 0.001 0.000 0.227 132 S C 1.573 176.170 174.600 -0.005 0.000 1.026 132 S CA 1.753 59.952 58.200 -0.002 0.000 0.981 132 S CB -0.350 62.848 63.200 -0.003 0.000 0.818 132 S HN 2.405 nan 8.310 nan 0.000 0.472 133 G N 0.646 109.442 108.800 -0.006 0.000 2.159 133 G HA2 -0.202 3.759 3.960 0.001 0.000 0.227 133 G HA3 -0.202 3.759 3.960 0.001 0.000 0.227 133 G C 0.634 175.521 174.900 -0.022 0.000 0.986 133 G CA 0.333 45.424 45.100 -0.015 0.000 0.651 133 G HN 0.398 nan 8.290 nan 0.000 0.523 134 E N 0.436 120.626 120.200 -0.017 0.000 2.150 134 E HA -0.062 4.289 4.350 0.001 0.000 0.193 134 E C 2.483 179.066 176.600 -0.028 0.000 0.985 134 E CA 1.612 58.000 56.400 -0.020 0.000 0.814 134 E CB -0.443 29.250 29.700 -0.012 0.000 0.752 134 E HN 0.537 nan 8.360 nan 0.000 0.466 135 T N 1.172 115.710 114.554 -0.026 0.000 2.737 135 T HA -0.082 4.269 4.350 0.001 0.000 0.265 135 T C 2.006 176.661 174.700 -0.076 0.000 1.038 135 T CA 1.095 63.173 62.100 -0.035 0.000 1.144 135 T CB -0.121 68.735 68.868 -0.019 0.000 0.866 135 T HN 0.122 nan 8.240 nan 0.000 0.434 136 M N 0.351 119.904 119.600 -0.078 0.000 2.229 136 M HA -0.016 4.464 4.480 0.001 0.000 0.264 136 M C 2.515 178.749 176.300 -0.110 0.000 1.063 136 M CA 1.300 56.530 55.300 -0.116 0.000 1.114 136 M CB -0.256 32.291 32.600 -0.089 0.000 1.387 136 M HN 0.110 nan 8.290 nan 0.000 0.420 137 R N -0.041 120.416 120.500 -0.072 0.000 2.081 137 R HA -0.086 4.255 4.340 0.001 0.000 0.235 137 R C 2.314 178.575 176.300 -0.065 0.000 1.131 137 R CA 1.510 57.575 56.100 -0.057 0.000 0.960 137 R CB -0.413 29.864 30.300 -0.037 0.000 0.856 137 R HN 0.357 nan 8.270 nan 0.000 0.436 138 A N 0.775 123.554 122.820 -0.068 0.000 1.930 138 A HA -0.157 4.163 4.320 0.001 0.000 0.217 138 A C 2.130 179.658 177.584 -0.094 0.000 1.175 138 A CA 1.271 53.270 52.037 -0.063 0.000 0.627 138 A CB -0.347 18.623 19.000 -0.049 0.000 0.815 138 A HN 0.186 nan 8.150 nan 0.000 0.443 139 M N -1.146 118.344 119.600 -0.184 0.000 2.132 139 M HA -0.151 4.330 4.480 0.001 0.000 0.263 139 M C 2.160 178.300 176.300 -0.266 0.000 1.065 139 M CA 1.924 56.998 55.300 -0.377 0.000 1.122 139 M CB -0.351 31.832 32.600 -0.695 0.000 1.365 139 M HN 0.605 nan 8.290 nan 0.000 0.411 140 E N 0.873 120.969 120.200 -0.174 0.000 2.110 140 E HA -0.202 4.149 4.350 0.001 0.000 0.193 140 E C 1.773 178.365 176.600 -0.014 0.000 0.988 140 E CA 1.241 57.594 56.400 -0.079 0.000 0.804 140 E CB 0.150 29.816 29.700 -0.057 0.000 0.745 140 E HN 0.426 nan 8.360 nan 0.000 0.458 141 K N -0.193 120.195 120.400 -0.020 0.000 2.097 141 K HA -0.118 4.203 4.320 0.001 0.000 0.206 141 K C 2.181 178.803 176.600 0.035 0.000 1.049 141 K CA 1.592 57.882 56.287 0.004 0.000 0.933 141 K CB -0.095 32.399 32.500 -0.010 0.000 0.717 141 K HN 0.243 nan 8.250 nan 0.000 0.442 142 M N 0.373 120.008 119.600 0.058 0.000 2.132 142 M HA -0.153 4.327 4.480 0.001 0.000 0.263 142 M C 2.213 178.618 176.300 0.174 0.000 1.065 142 M CA 1.223 56.602 55.300 0.132 0.000 1.122 142 M CB -0.301 32.440 32.600 0.235 0.000 1.365 142 M HN -0.073 nan 8.290 nan 0.000 0.411 143 V N 1.128 121.161 119.914 0.198 0.000 2.233 143 V HA -0.283 3.837 4.120 0.001 0.000 0.247 143 V C 2.364 178.530 176.094 0.120 0.000 1.050 143 V CA 1.890 64.305 62.300 0.192 0.000 1.010 143 V CB -0.746 31.175 31.823 0.164 0.000 0.637 143 V HN 0.451 nan 8.190 nan 0.000 0.444 144 L N -0.569 120.709 121.223 0.091 0.000 2.013 144 L HA -0.265 4.076 4.340 0.001 0.000 0.212 144 L C 2.730 179.637 176.870 0.061 0.000 1.073 144 L CA 1.944 56.828 54.840 0.073 0.000 0.753 144 L CB -0.647 41.441 42.059 0.049 0.000 0.890 144 L HN 0.238 nan 8.230 nan 0.000 0.432 145 R N -0.385 120.149 120.500 0.057 0.000 2.189 145 R HA -0.069 4.272 4.340 0.001 0.000 0.223 145 R C 2.078 178.408 176.300 0.050 0.000 1.092 145 R CA 0.991 57.118 56.100 0.045 0.000 0.989 145 R CB -0.275 30.047 30.300 0.036 0.000 0.876 145 R HN 0.356 nan 8.270 nan 0.000 0.457 146 A N -0.209 122.652 122.820 0.067 0.000 2.251 146 A HA 0.245 4.566 4.320 0.001 0.000 0.209 146 A C 1.297 178.915 177.584 0.057 0.000 1.187 146 A CA 0.665 52.738 52.037 0.060 0.000 0.823 146 A CB 0.107 19.148 19.000 0.068 0.000 0.846 146 A HN 0.394 nan 8.150 nan 0.000 0.486 147 G N -2.137 106.700 108.800 0.063 0.000 2.132 147 G HA2 0.067 4.027 3.960 0.001 0.000 0.234 147 G HA3 0.067 4.027 3.960 0.001 0.000 0.234 147 G C 0.542 175.499 174.900 0.096 0.000 0.989 147 G CA 0.259 45.398 45.100 0.065 0.000 0.676 147 G HN 1.401 nan 8.290 nan 0.000 0.522 148 G N -0.696 108.173 108.800 0.115 0.000 3.013 148 G HA2 0.859 4.820 3.960 0.001 0.000 0.278 148 G HA3 0.859 4.820 3.960 0.001 0.000 0.278 148 G C -0.640 174.391 174.900 0.218 0.000 1.353 148 G CA -0.127 45.066 45.100 0.155 0.000 1.043 148 G HN 1.144 nan 8.290 nan 0.000 0.523 149 H N -2.151 116.941 119.070 0.036 0.000 2.961 149 H HA 0.568 5.124 4.556 0.001 0.000 0.371 149 H C -1.448 173.897 175.328 0.030 0.000 1.190 149 H CA -0.929 55.136 56.048 0.029 0.000 1.138 149 H CB 1.097 30.869 29.762 0.017 0.000 1.816 149 H HN 0.334 nan 8.280 nan 0.000 0.551 150 V N 2.731 122.673 119.914 0.045 0.000 2.461 150 V HA 0.060 4.181 4.120 0.001 0.000 0.275 150 V C 1.591 177.680 176.094 -0.007 0.000 1.047 150 V CA -0.082 62.208 62.300 -0.016 0.000 0.955 150 V CB 1.065 32.886 31.823 -0.003 0.000 0.988 150 V HN 0.744 nan 8.190 nan 0.000 0.471 151 V N 1.535 121.419 119.914 -0.050 0.000 3.643 151 V HA 0.805 4.926 4.120 0.001 0.000 0.280 151 V C 0.517 176.602 176.094 -0.016 0.000 1.351 151 V CA 0.611 62.899 62.300 -0.019 0.000 1.073 151 V CB -0.103 31.693 31.823 -0.045 0.000 0.863 151 V HN 1.030 nan 8.190 nan 0.000 0.436 152 A N 0.481 123.286 122.820 -0.026 0.000 2.590 152 A HA 0.805 5.126 4.320 0.001 0.000 0.294 152 A C -1.027 176.536 177.584 -0.035 0.000 1.046 152 A CA -0.938 51.082 52.037 -0.027 0.000 0.684 152 A CB 1.199 20.181 19.000 -0.030 0.000 1.279 152 A HN 0.325 nan 8.150 nan 0.000 0.415 153 R N 0.909 121.387 120.500 -0.037 0.000 2.502 153 R HA 0.688 5.029 4.340 0.001 0.000 0.300 153 R C -1.444 174.829 176.300 -0.044 0.000 0.984 153 R CA -0.485 55.587 56.100 -0.045 0.000 0.882 153 R CB 1.659 31.933 30.300 -0.045 0.000 1.180 153 R HN 0.596 nan 8.270 nan 0.000 0.444 154 L N 1.545 122.737 121.223 -0.051 0.000 2.370 154 L HA 0.939 5.279 4.340 0.001 0.000 0.266 154 L C -0.461 176.377 176.870 -0.055 0.000 1.002 154 L CA -1.114 53.692 54.840 -0.056 0.000 0.818 154 L CB 2.199 44.216 42.059 -0.069 0.000 1.325 154 L HN 0.721 nan 8.230 nan 0.000 0.418 155 A N 1.330 124.117 122.820 -0.055 0.000 2.547 155 A HA 0.614 4.935 4.320 0.001 0.000 0.297 155 A C 0.246 177.782 177.584 -0.079 0.000 1.056 155 A CA -0.471 51.544 52.037 -0.037 0.000 0.688 155 A CB 1.640 20.645 19.000 0.010 0.000 1.282 155 A HN 0.406 nan 8.150 nan 0.000 0.400 156 V N 0.522 120.374 119.914 -0.103 0.000 2.270 156 V HA -0.032 4.089 4.120 0.001 0.000 0.245 156 V C 0.467 176.307 176.094 -0.423 0.000 1.043 156 V CA 1.699 63.814 62.300 -0.308 0.000 1.014 156 V CB -0.761 30.854 31.823 -0.347 0.000 0.645 156 V HN 0.638 nan 8.190 nan 0.000 0.447 157 F N -0.635 119.346 119.950 0.052 0.000 2.492 157 F HA 0.636 5.163 4.527 0.001 0.000 0.327 157 F C 0.300 176.112 175.800 0.020 0.000 1.079 157 F CA -0.899 57.125 58.000 0.040 0.000 0.967 157 F CB 1.278 40.308 39.000 0.051 0.000 1.169 157 F HN -0.152 nan 8.300 nan 0.000 0.472 158 R N 2.287 122.917 120.500 0.216 0.000 2.445 158 R HA 0.339 4.680 4.340 0.001 0.000 0.308 158 R C -1.060 175.299 176.300 0.099 0.000 0.961 158 R CA -0.617 55.552 56.100 0.115 0.000 0.862 158 R CB 1.362 31.702 30.300 0.068 0.000 1.144 158 R HN 0.814 nan 8.270 nan 0.000 0.447 159 Q N 4.005 123.841 119.800 0.059 0.000 2.398 159 Q HA 0.338 4.678 4.340 0.001 0.000 0.251 159 Q C 0.040 176.048 176.000 0.014 0.000 0.999 159 Q CA 0.391 56.208 55.803 0.023 0.000 0.874 159 Q CB 1.233 29.973 28.738 0.003 0.000 1.215 159 Q HN 0.973 nan 8.270 nan 0.000 0.470 160 G N 2.780 111.586 108.800 0.010 0.000 2.564 160 G HA2 -0.280 3.681 3.960 0.001 0.000 0.273 160 G HA3 -0.280 3.681 3.960 0.001 0.000 0.273 160 G C -0.566 174.341 174.900 0.011 0.000 1.242 160 G CA -0.069 45.035 45.100 0.006 0.000 0.951 160 G HN 0.588 nan 8.290 nan 0.000 0.564 161 T N 3.597 118.155 114.554 0.007 0.000 2.753 161 T HA 0.583 4.933 4.350 0.001 0.000 0.297 161 T C -2.096 172.607 174.700 0.005 0.000 0.981 161 T CA -0.348 61.756 62.100 0.006 0.000 0.956 161 T CB 1.555 70.426 68.868 0.004 0.000 0.936 161 T HN 0.536 nan 8.240 nan 0.000 0.463 162 P HA 0.273 nan 4.420 nan 0.000 0.275 162 P C 1.051 178.351 177.300 -0.001 0.000 1.228 162 P CA -0.369 62.732 63.100 0.002 0.000 0.786 162 P CB 0.559 32.261 31.700 0.003 0.000 0.927 163 G N 0.984 109.782 108.800 -0.004 0.000 2.920 163 G HA2 0.147 4.107 3.960 0.001 0.000 0.208 163 G HA3 0.147 4.107 3.960 0.001 0.000 0.208 163 G C -0.080 174.815 174.900 -0.007 0.000 1.159 163 G CA 0.346 45.443 45.100 -0.005 0.000 0.784 163 G HN 0.407 nan 8.290 nan 0.000 0.535 164 L N 0.183 121.401 121.223 -0.009 0.000 2.401 164 L HA 0.794 5.135 4.340 0.001 0.000 0.266 164 L C 0.012 176.875 176.870 -0.011 0.000 0.991 164 L CA -0.937 53.896 54.840 -0.012 0.000 0.818 164 L CB 1.952 44.001 42.059 -0.017 0.000 1.321 164 L HN -0.022 nan 8.230 nan 0.000 0.413 165 A N 4.193 127.007 122.820 -0.011 0.000 2.522 165 A HA 0.560 4.881 4.320 0.001 0.000 0.256 165 A C -0.752 176.823 177.584 -0.015 0.000 1.086 165 A CA 0.061 52.092 52.037 -0.010 0.000 0.763 165 A CB -0.325 18.670 19.000 -0.009 0.000 1.024 165 A HN 0.590 nan 8.150 nan 0.000 0.502 166 V N 3.830 123.735 119.914 -0.014 0.000 2.851 166 V HA 0.264 4.385 4.120 0.001 0.000 0.307 166 V C -1.025 175.058 176.094 -0.019 0.000 1.129 166 V CA -1.049 61.240 62.300 -0.019 0.000 0.932 166 V CB 2.305 34.117 31.823 -0.017 0.000 1.024 166 V HN 0.900 nan 8.190 nan 0.000 0.426 167 D N 3.167 123.551 120.400 -0.026 0.000 2.277 167 D HA 0.548 5.189 4.640 0.001 0.000 0.249 167 D C 0.172 176.449 176.300 -0.039 0.000 1.134 167 D CA 0.157 54.139 54.000 -0.030 0.000 0.863 167 D CB 2.057 42.836 40.800 -0.034 0.000 1.143 167 D HN 0.778 nan 8.370 nan 0.000 0.458 168 T N -2.173 112.358 114.554 -0.037 0.000 2.916 168 T HA 0.407 4.758 4.350 0.001 0.000 0.292 168 T C 0.831 175.488 174.700 -0.072 0.000 1.064 168 T CA -0.746 61.322 62.100 -0.054 0.000 1.011 168 T CB 1.308 70.162 68.868 -0.023 0.000 1.152 168 T HN 0.001 nan 8.240 nan 0.000 0.510 169 V N 0.111 119.951 119.914 -0.123 0.000 2.685 169 V HA 0.561 4.681 4.120 0.001 0.000 0.244 169 V C 1.130 177.161 176.094 -0.104 0.000 1.054 169 V CA 1.188 63.407 62.300 -0.135 0.000 1.076 169 V CB -0.296 31.401 31.823 -0.211 0.000 0.725 169 V HN 1.227 nan 8.190 nan 0.000 0.467 170 A N -0.483 122.273 122.820 -0.107 0.000 2.609 170 A HA 0.644 4.964 4.320 0.001 0.000 0.291 170 A C -0.970 176.706 177.584 0.153 0.000 1.096 170 A CA -0.513 51.538 52.037 0.023 0.000 0.684 170 A CB 1.408 20.438 19.000 0.050 0.000 1.282 170 A HN 0.186 nan 8.150 nan 0.000 0.412 171 E N 0.460 120.763 120.200 0.171 0.000 2.249 171 E HA 0.489 4.840 4.350 0.001 0.000 0.280 171 E C -1.386 175.331 176.600 0.195 0.000 1.016 171 E CA -0.613 55.884 56.400 0.162 0.000 0.830 171 E CB 1.027 30.779 29.700 0.086 0.000 1.081 171 E HN 0.535 nan 8.360 nan 0.000 0.395 172 L N 7.539 128.842 121.223 0.133 0.000 2.278 172 L HA 0.336 4.677 4.340 0.001 0.000 0.287 172 L C -2.194 174.627 176.870 -0.083 0.000 1.072 172 L CA -1.921 52.898 54.840 -0.035 0.000 0.819 172 L CB 0.834 42.825 42.059 -0.112 0.000 1.176 172 L HN 0.481 nan 8.230 nan 0.000 0.435 173 P HA 0.057 nan 4.420 nan 0.000 0.271 173 P C -0.994 176.178 177.300 -0.213 0.000 1.216 173 P CA -0.159 62.839 63.100 -0.169 0.000 0.776 173 P CB 1.232 32.798 31.700 -0.224 0.000 0.881 174 V N 4.601 124.435 119.914 -0.132 0.000 2.370 174 V HA 0.206 4.327 4.120 0.001 0.000 0.279 174 V C 0.799 176.833 176.094 -0.101 0.000 1.029 174 V CA -0.354 61.877 62.300 -0.114 0.000 0.870 174 V CB 0.800 32.584 31.823 -0.066 0.000 0.984 174 V HN 0.423 nan 8.190 nan 0.000 0.451 175 L N 0.000 121.156 121.223 -0.112 0.000 2.949 175 L HA 0.000 4.341 4.340 0.001 0.000 0.249 175 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 175 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502