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 2zt9_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATHKKPDLS DPTLRAKLAK GMGHNYYGEP AWPNDLLYVF PIVIMGSFAC DATA SEQUENCE IVALAVLDPA MTGEPANPFA TPLEILPEWY LYPVFQILRS LPNKLLGVLA DATA SEQUENCE MASVPLGLIL VPFIENVNKF QNPFRRPVAT TVFLFGTLVT LWLGIGAALP DATA SEQUENCE LDKSLTLGLF 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 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.310 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.014 0.000 1.302 2 A N -0.405 122.437 122.820 0.037 0.000 6.507 2 A HA -0.017 4.303 4.320 0.000 0.000 0.242 2 A C -0.216 177.410 177.584 0.070 0.000 2.201 2 A CA 0.808 52.877 52.037 0.054 0.000 0.699 2 A CB -2.297 16.746 19.000 0.071 0.000 0.971 2 A HN 0.915 nan 8.150 nan 0.000 0.369 3 T N 0.249 114.855 114.554 0.086 0.000 2.807 3 T HA 0.677 5.027 4.350 0.000 0.000 0.279 3 T C -0.492 174.299 174.700 0.150 0.000 0.993 3 T CA 0.405 62.561 62.100 0.095 0.000 0.970 3 T CB 1.218 70.122 68.868 0.060 0.000 0.950 3 T HN 1.105 nan 8.240 nan 0.000 0.441 4 H N 1.213 120.313 119.070 0.049 0.000 2.954 4 H HA 0.560 5.117 4.556 0.000 0.000 0.361 4 H C -0.984 174.387 175.328 0.072 0.000 1.122 4 H CA -0.732 55.356 56.048 0.067 0.000 1.217 4 H CB 1.306 31.108 29.762 0.068 0.000 1.776 4 H HN 0.492 nan 8.280 nan 0.000 0.533 5 K N 4.089 124.322 120.400 -0.279 0.000 2.413 5 K HA 0.372 4.692 4.320 0.000 0.000 0.257 5 K C -0.914 175.630 176.600 -0.093 0.000 0.946 5 K CA -0.866 55.374 56.287 -0.079 0.000 0.823 5 K CB 0.876 33.355 32.500 -0.036 0.000 1.109 5 K HN 0.437 nan 8.250 nan 0.000 0.427 6 K N 3.912 124.390 120.400 0.130 0.000 2.154 6 K HA 0.252 4.572 4.320 0.000 0.000 0.264 6 K C -2.345 174.304 176.600 0.082 0.000 1.008 6 K CA -1.885 54.505 56.287 0.171 0.000 0.937 6 K CB 0.897 33.498 32.500 0.168 0.000 1.002 6 K HN 0.486 nan 8.250 nan 0.000 0.469 7 P HA -0.058 nan 4.420 nan 0.000 0.261 7 P C -0.726 176.565 177.300 -0.015 0.000 1.203 7 P CA 0.044 63.095 63.100 -0.083 0.000 0.767 7 P CB 0.185 31.654 31.700 -0.386 0.000 0.785 8 D N 3.641 124.069 120.400 0.046 0.000 2.398 8 D HA 0.003 4.644 4.640 0.000 0.000 0.250 8 D C 0.608 176.912 176.300 0.007 0.000 1.287 8 D CA 0.147 54.169 54.000 0.037 0.000 0.992 8 D CB -0.231 40.609 40.800 0.067 0.000 1.071 8 D HN 0.266 nan 8.370 nan 0.000 0.514 9 L N 2.558 123.770 121.223 -0.017 0.000 2.627 9 L HA 0.005 4.346 4.340 0.000 0.000 0.233 9 L C 1.993 178.850 176.870 -0.022 0.000 1.144 9 L CA 0.259 55.079 54.840 -0.034 0.000 0.892 9 L CB -0.218 41.815 42.059 -0.044 0.000 1.039 9 L HN 0.372 nan 8.230 nan 0.000 0.442 10 S N -2.504 113.192 115.700 -0.007 0.000 2.517 10 S HA -0.026 4.444 4.470 0.000 0.000 0.214 10 S C 0.674 175.274 174.600 -0.000 0.000 0.991 10 S CA -0.359 57.839 58.200 -0.003 0.000 0.906 10 S CB -0.009 63.193 63.200 0.004 0.000 0.789 10 S HN 0.318 nan 8.310 nan 0.000 0.513 11 D N 2.707 123.109 120.400 0.003 0.000 2.365 11 D HA 0.373 5.014 4.640 0.000 0.000 0.237 11 D C -1.812 174.479 176.300 -0.015 0.000 1.190 11 D CA -2.402 51.604 54.000 0.010 0.000 0.867 11 D CB 1.563 42.390 40.800 0.044 0.000 1.050 11 D HN 0.037 nan 8.370 nan 0.000 0.491 12 P HA -0.156 nan 4.420 nan 0.000 0.218 12 P C 1.203 178.479 177.300 -0.040 0.000 1.146 12 P CA 1.391 64.475 63.100 -0.026 0.000 0.813 12 P CB 0.062 31.753 31.700 -0.014 0.000 0.778 13 T N -3.022 111.513 114.554 -0.030 0.000 2.857 13 T HA -0.092 4.258 4.350 0.000 0.000 0.266 13 T C 1.706 176.318 174.700 -0.146 0.000 1.048 13 T CA 0.600 62.673 62.100 -0.044 0.000 1.139 13 T CB -1.178 67.701 68.868 0.019 0.000 0.874 13 T HN -0.061 nan 8.240 nan 0.000 0.455 14 L N 1.625 122.727 121.223 -0.202 0.000 2.017 14 L HA 0.079 4.419 4.340 0.000 0.000 0.208 14 L C 2.744 179.458 176.870 -0.260 0.000 1.073 14 L CA 1.533 56.134 54.840 -0.397 0.000 0.745 14 L CB -0.695 41.185 42.059 -0.298 0.000 0.894 14 L HN 0.158 nan 8.230 nan 0.000 0.432 15 R N -0.327 120.083 120.500 -0.151 0.000 2.083 15 R HA -0.151 4.190 4.340 0.000 0.000 0.237 15 R C 2.177 178.413 176.300 -0.107 0.000 1.137 15 R CA 1.470 57.504 56.100 -0.110 0.000 0.951 15 R CB -0.900 29.358 30.300 -0.070 0.000 0.851 15 R HN 0.518 nan 8.270 nan 0.000 0.434 16 A N 1.401 124.161 122.820 -0.099 0.000 2.019 16 A HA -0.134 4.187 4.320 0.000 0.000 0.219 16 A C 1.915 179.442 177.584 -0.095 0.000 1.164 16 A CA 1.152 53.142 52.037 -0.079 0.000 0.644 16 A CB -0.128 18.836 19.000 -0.060 0.000 0.805 16 A HN 0.064 nan 8.150 nan 0.000 0.449 17 K N -0.093 120.218 120.400 -0.149 0.000 1.991 17 K HA 0.035 4.355 4.320 0.000 0.000 0.207 17 K C 1.945 178.450 176.600 -0.158 0.000 1.045 17 K CA 1.128 57.313 56.287 -0.169 0.000 0.937 17 K CB -0.921 31.405 32.500 -0.290 0.000 0.720 17 K HN 0.511 nan 8.250 nan 0.000 0.438 18 L N 1.056 122.161 121.223 -0.197 0.000 2.021 18 L HA -0.261 4.079 4.340 0.000 0.000 0.215 18 L C 2.569 179.393 176.870 -0.076 0.000 1.074 18 L CA 1.650 56.391 54.840 -0.166 0.000 0.760 18 L CB -0.768 41.200 42.059 -0.153 0.000 0.889 18 L HN 0.166 nan 8.230 nan 0.000 0.433 19 A N -0.576 122.202 122.820 -0.069 0.000 1.986 19 A HA -0.225 4.096 4.320 0.000 0.000 0.220 19 A C 2.256 179.820 177.584 -0.034 0.000 1.171 19 A CA 1.751 53.761 52.037 -0.044 0.000 0.640 19 A CB -0.338 18.636 19.000 -0.044 0.000 0.811 19 A HN 0.352 nan 8.150 nan 0.000 0.451 20 K N -2.004 118.372 120.400 -0.040 0.000 2.404 20 K HA 0.214 4.534 4.320 0.000 0.000 0.194 20 K C 0.946 177.541 176.600 -0.010 0.000 1.023 20 K CA 0.589 56.860 56.287 -0.026 0.000 1.094 20 K CB 0.192 32.674 32.500 -0.030 0.000 0.841 20 K HN 0.696 nan 8.250 nan 0.000 0.523 21 G N 2.356 111.158 108.800 0.002 0.000 2.163 21 G HA2 -0.201 3.759 3.960 0.000 0.000 0.213 21 G HA3 -0.201 3.759 3.960 0.000 0.000 0.213 21 G C 0.048 175.008 174.900 0.101 0.000 0.991 21 G CA 0.252 45.389 45.100 0.061 0.000 0.653 21 G HN 0.335 nan 8.290 nan 0.000 0.518 22 M N -0.901 118.692 119.600 -0.012 0.000 2.032 22 M HA 0.627 5.107 4.480 0.000 0.000 0.221 22 M C 0.094 176.285 176.300 -0.183 0.000 0.941 22 M CA 0.138 55.425 55.300 -0.021 0.000 0.895 22 M CB 1.041 33.658 32.600 0.027 0.000 2.146 22 M HN 0.625 nan 8.290 nan 0.000 0.366 23 G N 1.278 109.813 108.800 -0.441 0.000 4.110 23 G HA2 0.215 4.176 3.960 0.000 0.000 0.292 23 G HA3 0.215 4.176 3.960 0.000 0.000 0.292 23 G C 0.390 175.171 174.900 -0.198 0.000 1.020 23 G CA -0.136 44.734 45.100 -0.384 0.000 0.808 23 G HN 0.817 nan 8.290 nan 0.000 0.474 24 H N 0.692 119.800 119.070 0.063 0.000 2.548 24 H HA -0.007 4.549 4.556 0.000 0.000 0.265 24 H C 1.771 176.952 175.328 -0.244 0.000 0.969 24 H CA 0.894 56.883 56.048 -0.100 0.000 1.155 24 H CB 0.245 29.979 29.762 -0.047 0.000 1.394 24 H HN 0.668 nan 8.280 nan 0.000 0.570 25 N N -0.361 118.372 118.700 0.055 0.000 2.398 25 N HA -0.088 4.652 4.740 0.000 0.000 0.188 25 N C 0.674 176.205 175.510 0.035 0.000 1.122 25 N CA 0.069 53.129 53.050 0.017 0.000 0.866 25 N CB -0.058 38.458 38.487 0.049 0.000 0.970 25 N HN 0.128 nan 8.380 nan 0.000 0.462 26 Y N 0.753 120.996 120.300 -0.094 0.000 2.517 26 Y HA 0.083 4.633 4.550 0.000 0.000 0.281 26 Y C 0.100 176.044 175.900 0.073 0.000 1.125 26 Y CA -0.060 58.048 58.100 0.013 0.000 1.283 26 Y CB 0.006 38.518 38.460 0.087 0.000 1.042 26 Y HN 0.185 nan 8.280 nan 0.000 0.547 27 Y N -2.497 117.874 120.300 0.117 0.000 2.588 27 Y HA 0.829 5.380 4.550 0.000 0.000 0.343 27 Y C 0.180 176.049 175.900 -0.052 0.000 1.065 27 Y CA -1.274 56.830 58.100 0.007 0.000 1.038 27 Y CB 1.344 39.822 38.460 0.032 0.000 1.297 27 Y HN -0.031 nan 8.280 nan 0.000 0.467 28 G N 1.249 109.972 108.800 -0.128 0.000 2.236 28 G HA2 0.117 4.077 3.960 0.000 0.000 0.231 28 G HA3 0.117 4.077 3.960 0.000 0.000 0.231 28 G C -1.484 173.284 174.900 -0.220 0.000 1.334 28 G CA -0.457 44.522 45.100 -0.202 0.000 1.137 28 G HN 1.192 nan 8.290 nan 0.000 0.482 29 E N 1.040 121.205 120.200 -0.058 0.000 2.313 29 E HA 0.612 4.962 4.350 0.000 0.000 0.272 29 E C -2.434 174.152 176.600 -0.024 0.000 1.038 29 E CA -1.480 54.913 56.400 -0.012 0.000 0.863 29 E CB 1.163 30.890 29.700 0.045 0.000 1.060 29 E HN 0.266 nan 8.360 nan 0.000 0.402 30 P HA -0.002 nan 4.420 nan 0.000 0.263 30 P C -0.083 177.211 177.300 -0.009 0.000 1.195 30 P CA 0.175 63.273 63.100 -0.005 0.000 0.762 30 P CB 1.158 32.868 31.700 0.016 0.000 0.799 31 A N 4.185 127.002 122.820 -0.006 0.000 1.902 31 A HA -0.154 4.166 4.320 0.000 0.000 0.217 31 A C 1.652 179.232 177.584 -0.007 0.000 1.181 31 A CA 0.832 52.857 52.037 -0.020 0.000 0.623 31 A CB -1.200 17.791 19.000 -0.015 0.000 0.818 31 A HN 0.705 nan 8.150 nan 0.000 0.443 32 W N 1.094 122.293 121.300 -0.169 0.000 1.086 32 W HA -0.049 4.611 4.660 0.000 0.000 0.370 32 W C -1.223 175.166 176.519 -0.216 0.000 0.749 32 W CA 0.833 58.055 57.345 -0.204 0.000 0.948 32 W CB -0.808 28.555 29.460 -0.163 0.000 1.489 32 W HN 0.149 nan 8.180 nan 0.000 0.614 33 P HA -0.295 nan 4.420 nan 0.000 0.216 33 P C 1.159 177.983 177.300 -0.793 0.000 1.167 33 P CA 2.734 65.114 63.100 -1.200 0.000 0.914 33 P CB -0.659 30.715 31.700 -0.544 0.000 0.793 34 N N -0.294 118.274 118.700 -0.219 0.000 2.103 34 N HA -0.249 4.492 4.740 0.000 0.000 0.200 34 N C 1.453 176.925 175.510 -0.062 0.000 1.016 34 N CA 2.214 55.263 53.050 -0.002 0.000 0.890 34 N CB -0.743 37.745 38.487 0.002 0.000 1.075 34 N HN 0.237 nan 8.380 nan 0.000 0.506 35 D N 0.189 120.482 120.400 -0.177 0.000 2.355 35 D HA 0.153 4.793 4.640 0.000 0.000 0.233 35 D C 2.346 178.356 176.300 -0.482 0.000 0.997 35 D CA 0.241 54.134 54.000 -0.179 0.000 0.920 35 D CB -0.135 40.601 40.800 -0.107 0.000 1.063 35 D HN 0.050 nan 8.370 nan 0.000 0.465 36 L N 0.295 121.055 121.223 -0.771 0.000 2.012 36 L HA -0.129 4.211 4.340 0.000 0.000 0.210 36 L C 2.382 178.855 176.870 -0.662 0.000 1.073 36 L CA 0.925 55.150 54.840 -1.024 0.000 0.748 36 L CB -0.523 41.281 42.059 -0.426 0.000 0.891 36 L HN 0.152 nan 8.230 nan 0.000 0.431 37 L N -1.469 119.178 121.223 -0.960 0.000 2.209 37 L HA -0.111 4.229 4.340 0.000 0.000 0.207 37 L C 2.134 178.626 176.870 -0.630 0.000 1.094 37 L CA 1.580 55.830 54.840 -0.984 0.000 0.790 37 L CB -0.340 40.715 42.059 -1.673 0.000 0.932 37 L HN 0.102 nan 8.230 nan 0.000 0.447 38 Y N -2.777 117.361 120.300 -0.270 0.000 2.396 38 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 38 Y C 2.290 178.169 175.900 -0.036 0.000 1.128 38 Y CA 0.789 58.806 58.100 -0.139 0.000 1.194 38 Y CB 0.068 38.442 38.460 -0.143 0.000 1.124 38 Y HN 0.021 nan 8.280 nan 0.000 0.543 39 V N -1.223 118.780 119.914 0.147 0.000 3.125 39 V HA -0.071 4.049 4.120 0.000 0.000 0.249 39 V C 1.741 178.004 176.094 0.281 0.000 1.113 39 V CA 0.761 63.178 62.300 0.194 0.000 1.106 39 V CB -0.540 31.387 31.823 0.173 0.000 0.768 39 V HN 0.191 nan 8.190 nan 0.000 0.468 40 F N 1.540 121.484 119.950 -0.011 0.000 2.065 40 F HA 0.032 4.559 4.527 0.000 0.000 0.298 40 F C 0.193 175.995 175.800 0.002 0.000 1.112 40 F CA 1.904 59.902 58.000 -0.003 0.000 1.212 40 F CB -2.500 36.495 39.000 -0.007 0.000 0.975 40 F HN 0.298 nan 8.300 nan 0.000 0.476 41 P HA -0.197 nan 4.420 nan 0.000 0.216 41 P C 2.037 179.386 177.300 0.081 0.000 1.153 41 P CA 1.693 64.854 63.100 0.101 0.000 0.858 41 P CB -0.126 31.618 31.700 0.074 0.000 0.789 42 I N -1.231 119.393 120.570 0.090 0.000 2.118 42 I HA -0.247 3.924 4.170 0.000 0.000 0.241 42 I C 2.215 178.364 176.117 0.052 0.000 1.070 42 I CA 1.555 62.897 61.300 0.069 0.000 1.327 42 I CB -1.008 37.034 38.000 0.071 0.000 1.034 42 I HN -0.166 nan 8.210 nan 0.000 0.405 43 V N 1.020 120.957 119.914 0.038 0.000 2.407 43 V HA -0.258 3.862 4.120 0.000 0.000 0.248 43 V C 2.288 178.387 176.094 0.008 0.000 1.055 43 V CA 1.782 64.080 62.300 -0.002 0.000 1.049 43 V CB -0.436 31.341 31.823 -0.077 0.000 0.662 43 V HN 0.327 nan 8.190 nan 0.000 0.455 44 I N -0.691 119.890 120.570 0.018 0.000 2.113 44 I HA -0.309 3.861 4.170 0.000 0.000 0.238 44 I C 2.532 178.699 176.117 0.082 0.000 1.070 44 I CA 1.997 63.316 61.300 0.032 0.000 1.332 44 I CB -0.324 37.688 38.000 0.020 0.000 1.044 44 I HN 0.238 nan 8.210 nan 0.000 0.402 45 M N 0.274 119.921 119.600 0.078 0.000 2.159 45 M HA -0.124 4.356 4.480 0.000 0.000 0.263 45 M C 2.345 178.737 176.300 0.154 0.000 1.063 45 M CA 1.991 57.367 55.300 0.127 0.000 1.110 45 M CB -0.821 31.832 32.600 0.087 0.000 1.374 45 M HN 0.400 nan 8.290 nan 0.000 0.411 46 G N 0.192 109.049 108.800 0.094 0.000 2.433 46 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 46 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 46 G C 1.637 176.576 174.900 0.065 0.000 1.186 46 G CA 1.260 46.401 45.100 0.067 0.000 0.779 46 G HN 0.559 nan 8.290 nan 0.000 0.543 47 S N 0.319 116.061 115.700 0.070 0.000 2.382 47 S HA -0.087 4.383 4.470 0.000 0.000 0.228 47 S C 2.142 176.798 174.600 0.094 0.000 1.027 47 S CA 1.292 59.528 58.200 0.060 0.000 0.991 47 S CB -0.553 62.676 63.200 0.047 0.000 0.823 47 S HN 0.280 nan 8.310 nan 0.000 0.469 48 F N 3.165 123.114 119.950 -0.002 0.000 2.126 48 F HA 0.038 4.565 4.527 0.000 0.000 0.299 48 F C 2.519 178.320 175.800 0.003 0.000 1.096 48 F CA 0.856 58.858 58.000 0.002 0.000 1.255 48 F CB -0.896 38.107 39.000 0.005 0.000 0.997 48 F HN 0.289 nan 8.300 nan 0.000 0.479 49 A N -0.859 121.967 122.820 0.011 0.000 1.930 49 A HA -0.156 4.164 4.320 0.000 0.000 0.217 49 A C 2.358 179.872 177.584 -0.117 0.000 1.175 49 A CA 1.526 53.514 52.037 -0.082 0.000 0.627 49 A CB -1.609 17.408 19.000 0.028 0.000 0.815 49 A HN 0.543 nan 8.150 nan 0.000 0.443 50 C N -0.613 118.647 119.300 -0.068 0.000 2.432 50 C HA -0.096 4.364 4.460 0.000 0.000 0.277 50 C C 2.557 177.488 174.990 -0.098 0.000 1.249 50 C CA 1.002 59.981 59.018 -0.064 0.000 1.725 50 C CB -1.347 26.372 27.740 -0.035 0.000 2.028 50 C HN 0.631 nan 8.230 nan 0.000 0.477 51 I N 0.384 120.878 120.570 -0.128 0.000 2.142 51 I HA -0.192 3.979 4.170 0.000 0.000 0.240 51 I C 2.468 178.465 176.117 -0.199 0.000 1.078 51 I CA 1.493 62.709 61.300 -0.141 0.000 1.343 51 I CB -0.580 37.345 38.000 -0.124 0.000 1.046 51 I HN 0.136 nan 8.210 nan 0.000 0.405 52 V N 1.113 120.819 119.914 -0.346 0.000 2.287 52 V HA -0.354 3.766 4.120 0.000 0.000 0.248 52 V C 2.725 178.714 176.094 -0.176 0.000 1.053 52 V CA 2.104 64.208 62.300 -0.327 0.000 1.027 52 V CB -1.178 30.349 31.823 -0.494 0.000 0.646 52 V HN 0.527 nan 8.190 nan 0.000 0.447 53 A N -0.167 122.566 122.820 -0.145 0.000 1.873 53 A HA -0.232 4.088 4.320 0.000 0.000 0.218 53 A C 2.215 179.756 177.584 -0.072 0.000 1.193 53 A CA 2.228 54.213 52.037 -0.088 0.000 0.629 53 A CB -0.718 18.241 19.000 -0.068 0.000 0.826 53 A HN 0.500 nan 8.150 nan 0.000 0.447 54 L N -0.847 120.332 121.223 -0.073 0.000 2.127 54 L HA -0.216 4.124 4.340 0.000 0.000 0.211 54 L C 3.008 179.847 176.870 -0.052 0.000 1.089 54 L CA 1.048 55.854 54.840 -0.056 0.000 0.757 54 L CB -0.405 41.622 42.059 -0.053 0.000 0.899 54 L HN 0.466 nan 8.230 nan 0.000 0.434 55 A N -0.816 121.964 122.820 -0.067 0.000 1.929 55 A HA -0.086 4.234 4.320 0.000 0.000 0.216 55 A C 2.295 179.852 177.584 -0.044 0.000 1.176 55 A CA 1.401 53.405 52.037 -0.055 0.000 0.628 55 A CB -0.548 18.409 19.000 -0.072 0.000 0.816 55 A HN 0.176 nan 8.150 nan 0.000 0.444 56 V N 0.087 119.971 119.914 -0.051 0.000 2.283 56 V HA -0.178 3.942 4.120 0.000 0.000 0.243 56 V C 2.468 178.544 176.094 -0.029 0.000 1.039 56 V CA 1.782 64.060 62.300 -0.037 0.000 1.016 56 V CB -0.720 31.079 31.823 -0.039 0.000 0.650 56 V HN 0.552 nan 8.190 nan 0.000 0.449 57 L N -0.345 120.858 121.223 -0.032 0.000 2.291 57 L HA 0.027 4.368 4.340 0.000 0.000 0.214 57 L C 0.756 177.612 176.870 -0.023 0.000 1.120 57 L CA 1.094 55.918 54.840 -0.026 0.000 0.799 57 L CB -0.082 41.961 42.059 -0.028 0.000 0.925 57 L HN 0.345 nan 8.230 nan 0.000 0.446 58 D N -0.209 120.176 120.400 -0.025 0.000 2.735 58 D HA 0.190 4.830 4.640 0.000 0.000 0.291 58 D C -2.287 174.002 176.300 -0.018 0.000 1.205 58 D CA -1.562 52.426 54.000 -0.021 0.000 0.777 58 D CB 0.865 41.651 40.800 -0.023 0.000 1.234 58 D HN -0.097 nan 8.370 nan 0.000 0.520 59 P HA 0.232 nan 4.420 nan 0.000 0.271 59 P C -0.253 177.043 177.300 -0.007 0.000 1.233 59 P CA -0.511 62.582 63.100 -0.013 0.000 0.789 59 P CB 0.651 32.345 31.700 -0.011 0.000 0.951 60 A N 2.478 125.295 122.820 -0.004 0.000 2.488 60 A HA 0.220 4.540 4.320 0.000 0.000 0.249 60 A C 0.722 178.305 177.584 -0.001 0.000 1.083 60 A CA -0.121 51.916 52.037 0.000 0.000 0.768 60 A CB -0.516 18.486 19.000 0.003 0.000 1.017 60 A HN 0.515 nan 8.150 nan 0.000 0.496 61 M N 1.966 121.565 119.600 -0.000 0.000 2.235 61 M HA 0.204 4.685 4.480 0.000 0.000 0.351 61 M C 0.780 177.079 176.300 -0.002 0.000 1.178 61 M CA 0.180 55.479 55.300 -0.002 0.000 1.143 61 M CB 1.227 33.826 32.600 -0.002 0.000 1.530 61 M HN 0.873 nan 8.290 nan 0.000 0.461 62 T N 1.491 116.043 114.554 -0.003 0.000 2.867 62 T HA 0.600 4.951 4.350 0.000 0.000 0.282 62 T C 0.466 175.163 174.700 -0.005 0.000 1.000 62 T CA -0.555 61.543 62.100 -0.004 0.000 1.042 62 T CB 1.367 70.233 68.868 -0.004 0.000 0.973 62 T HN 0.790 nan 8.240 nan 0.000 0.465 63 G N 2.765 111.562 108.800 -0.006 0.000 3.022 63 G HA2 0.503 4.463 3.960 0.000 0.000 0.157 63 G HA3 0.503 4.463 3.960 0.000 0.000 0.157 63 G C -0.623 174.272 174.900 -0.008 0.000 1.691 63 G CA -0.549 44.546 45.100 -0.007 0.000 1.079 63 G HN 0.850 nan 8.290 nan 0.000 0.549 64 E N 0.497 120.692 120.200 -0.009 0.000 2.256 64 E HA 0.422 4.772 4.350 0.000 0.000 0.267 64 E C -2.555 174.038 176.600 -0.012 0.000 0.892 64 E CA -1.836 54.559 56.400 -0.009 0.000 0.775 64 E CB 1.373 31.069 29.700 -0.008 0.000 1.207 64 E HN 0.194 nan 8.360 nan 0.000 0.420 65 P HA -0.051 nan 4.420 nan 0.000 0.261 65 P C -0.557 176.729 177.300 -0.024 0.000 1.165 65 P CA 0.130 63.218 63.100 -0.020 0.000 0.759 65 P CB 0.114 31.801 31.700 -0.022 0.000 0.772 66 A N 3.066 125.869 122.820 -0.027 0.000 2.587 66 A HA 0.057 4.377 4.320 0.000 0.000 0.233 66 A C 0.643 178.199 177.584 -0.047 0.000 1.049 66 A CA 0.300 52.318 52.037 -0.033 0.000 0.754 66 A CB -0.359 18.620 19.000 -0.035 0.000 0.977 66 A HN 0.663 nan 8.150 nan 0.000 0.509 67 N N 2.006 120.679 118.700 -0.045 0.000 2.549 67 N HA 0.384 5.124 4.740 0.000 0.000 0.281 67 N C -2.428 173.043 175.510 -0.066 0.000 1.084 67 N CA -1.833 51.178 53.050 -0.066 0.000 0.862 67 N CB 1.622 40.093 38.487 -0.026 0.000 1.333 67 N HN 0.151 nan 8.380 nan 0.000 0.523 68 P HA 0.055 nan 4.420 nan 0.000 0.226 68 P C 0.395 177.740 177.300 0.074 0.000 1.146 68 P CA 1.053 64.078 63.100 -0.126 0.000 0.773 68 P CB 0.019 31.545 31.700 -0.290 0.000 0.772 69 F N -1.653 118.296 119.950 -0.001 0.000 2.678 69 F HA 0.397 4.924 4.527 0.000 0.000 0.305 69 F C 0.775 176.574 175.800 -0.001 0.000 1.090 69 F CA -0.706 57.294 58.000 -0.001 0.000 1.272 69 F CB 0.597 39.596 39.000 -0.001 0.000 1.060 69 F HN -0.210 nan 8.300 nan 0.000 0.576 70 A N 0.805 123.725 122.820 0.166 0.000 2.410 70 A HA 0.500 4.820 4.320 0.000 0.000 0.289 70 A C -0.317 177.303 177.584 0.059 0.000 1.200 70 A CA -0.403 51.691 52.037 0.095 0.000 0.751 70 A CB 0.296 19.340 19.000 0.073 0.000 1.161 70 A HN -0.004 nan 8.150 nan 0.000 0.459 71 T N 4.679 119.264 114.554 0.051 0.000 2.832 71 T HA 0.449 4.799 4.350 0.000 0.000 0.296 71 T C -1.933 172.780 174.700 0.021 0.000 0.968 71 T CA -0.343 61.777 62.100 0.034 0.000 1.107 71 T CB 0.336 69.223 68.868 0.033 0.000 0.916 71 T HN 0.541 nan 8.240 nan 0.000 0.517 72 P HA 0.157 nan 4.420 nan 0.000 0.270 72 P C -0.527 176.774 177.300 0.002 0.000 1.221 72 P CA -0.361 62.741 63.100 0.003 0.000 0.788 72 P CB 0.366 32.062 31.700 -0.006 0.000 0.904 73 L N 0.420 121.641 121.223 -0.003 0.000 2.334 73 L HA 0.381 4.721 4.340 0.000 0.000 0.277 73 L C 0.549 177.409 176.870 -0.016 0.000 1.075 73 L CA -0.686 54.150 54.840 -0.007 0.000 0.804 73 L CB 0.310 42.364 42.059 -0.008 0.000 1.174 73 L HN 0.516 nan 8.230 nan 0.000 0.438 74 E N 2.783 122.970 120.200 -0.022 0.000 7.473 74 E HA -0.195 4.155 4.350 0.000 0.000 0.374 74 E C -1.133 175.439 176.600 -0.048 0.000 0.644 74 E CA 0.285 56.661 56.400 -0.040 0.000 1.131 74 E CB 0.044 29.718 29.700 -0.043 0.000 0.938 74 E HN 0.685 nan 8.360 nan 0.000 0.266 75 I N 6.173 126.700 120.570 -0.072 0.000 2.901 75 I HA 0.150 4.320 4.170 0.000 0.000 0.289 75 I C -1.386 174.603 176.117 -0.213 0.000 1.553 75 I CA -0.621 60.628 61.300 -0.085 0.000 0.829 75 I CB 0.205 38.191 38.000 -0.024 0.000 1.840 75 I HN 0.222 nan 8.210 nan 0.000 0.606 76 L N 5.185 126.254 121.223 -0.256 0.000 2.399 76 L HA 0.692 5.032 4.340 0.000 0.000 0.265 76 L C -1.529 175.168 176.870 -0.290 0.000 1.089 76 L CA -1.490 53.101 54.840 -0.416 0.000 0.802 76 L CB -0.129 41.783 42.059 -0.246 0.000 1.180 76 L HN 0.312 nan 8.230 nan 0.000 0.454 77 P HA 0.291 nan 4.420 nan 0.000 0.338 77 P C -0.731 176.443 177.300 -0.209 0.000 1.308 77 P CA -0.653 62.313 63.100 -0.223 0.000 0.753 77 P CB 0.618 32.183 31.700 -0.225 0.000 1.579 78 E N -0.680 119.254 120.200 -0.442 0.000 2.374 78 E HA 0.032 4.382 4.350 0.000 0.000 0.260 78 E C 1.408 177.362 176.600 -1.076 0.000 1.101 78 E CA -0.454 55.534 56.400 -0.687 0.000 0.907 78 E CB 0.249 29.416 29.700 -0.888 0.000 1.014 78 E HN 0.495 nan 8.360 nan 0.000 0.427 79 W N 2.661 123.308 121.300 -1.089 0.000 2.305 79 W HA -0.326 4.335 4.660 0.000 0.000 0.308 79 W C 1.325 177.357 176.519 -0.813 0.000 1.226 79 W CA 1.333 57.843 57.345 -1.391 0.000 1.253 79 W CB -1.156 27.881 29.460 -0.705 0.000 1.146 79 W HN 0.706 nan 8.180 nan 0.000 0.507 80 Y N -0.300 119.276 120.300 -1.206 0.000 2.639 80 Y HA 0.215 4.765 4.550 0.000 0.000 0.297 80 Y C 2.058 177.721 175.900 -0.396 0.000 1.151 80 Y CA 0.585 58.138 58.100 -0.912 0.000 1.335 80 Y CB -1.333 36.339 38.460 -1.315 0.000 0.994 80 Y HN -0.042 nan 8.280 nan 0.000 0.548 81 L N -0.957 119.978 121.223 -0.480 0.000 2.728 81 L HA 0.107 4.448 4.340 0.000 0.000 0.238 81 L C 1.470 178.409 176.870 0.115 0.000 1.143 81 L CA -0.009 54.755 54.840 -0.127 0.000 0.937 81 L CB -0.260 41.690 42.059 -0.182 0.000 1.225 81 L HN 0.341 nan 8.230 nan 0.000 0.507 82 Y N 1.246 121.521 120.300 -0.043 0.000 2.089 82 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 82 Y C 0.019 175.978 175.900 0.098 0.000 1.139 82 Y CA 0.682 58.807 58.100 0.042 0.000 1.123 82 Y CB -1.282 37.202 38.460 0.040 0.000 0.980 82 Y HN 0.239 nan 8.280 nan 0.000 0.493 83 P HA -0.184 nan 4.420 nan 0.000 0.215 83 P C 1.788 179.154 177.300 0.109 0.000 1.157 83 P CA 1.419 64.600 63.100 0.135 0.000 0.868 83 P CB -0.067 31.705 31.700 0.120 0.000 0.788 84 V N -1.131 118.857 119.914 0.124 0.000 2.343 84 V HA -0.237 3.883 4.120 0.000 0.000 0.247 84 V C 2.202 178.360 176.094 0.106 0.000 1.051 84 V CA 1.713 64.073 62.300 0.099 0.000 1.036 84 V CB -1.185 30.694 31.823 0.095 0.000 0.654 84 V HN 0.007 nan 8.190 nan 0.000 0.451 85 F N 0.745 120.706 119.950 0.019 0.000 2.126 85 F HA -0.273 4.254 4.527 0.001 0.000 0.299 85 F C 2.525 178.305 175.800 -0.034 0.000 1.096 85 F CA 2.322 60.321 58.000 -0.002 0.000 1.255 85 F CB -0.253 38.755 39.000 0.013 0.000 0.997 85 F HN 0.173 nan 8.300 nan 0.000 0.479 86 Q N 1.302 121.102 119.800 -0.001 0.000 1.985 86 Q HA -0.247 4.093 4.340 0.000 0.000 0.207 86 Q C 2.097 177.982 176.000 -0.192 0.000 0.996 86 Q CA 2.796 58.515 55.803 -0.139 0.000 0.851 86 Q CB -0.963 27.719 28.738 -0.093 0.000 0.921 86 Q HN 0.633 nan 8.270 nan 0.000 0.418 87 I N -0.031 120.479 120.570 -0.101 0.000 2.121 87 I HA -0.345 3.826 4.170 0.000 0.000 0.243 87 I C 2.369 178.410 176.117 -0.126 0.000 1.047 87 I CA 1.590 62.846 61.300 -0.074 0.000 1.308 87 I CB -0.420 37.570 38.000 -0.018 0.000 1.015 87 I HN 0.290 nan 8.210 nan 0.000 0.410 88 L N 0.807 121.923 121.223 -0.178 0.000 2.291 88 L HA -0.146 4.195 4.340 0.000 0.000 0.214 88 L C 2.491 179.188 176.870 -0.288 0.000 1.120 88 L CA 1.235 55.955 54.840 -0.199 0.000 0.799 88 L CB -0.223 41.735 42.059 -0.169 0.000 0.925 88 L HN 0.251 nan 8.230 nan 0.000 0.446 89 R N -2.406 117.837 120.500 -0.429 0.000 2.362 89 R HA 0.156 4.496 4.340 0.000 0.000 0.227 89 R C 1.410 177.571 176.300 -0.233 0.000 0.905 89 R CA 0.792 56.655 56.100 -0.395 0.000 1.067 89 R CB -0.157 29.767 30.300 -0.627 0.000 1.078 89 R HN 0.275 nan 8.270 nan 0.000 0.516 90 S N 0.163 115.751 115.700 -0.186 0.000 2.520 90 S HA 0.282 4.752 4.470 0.000 0.000 0.219 90 S C 0.559 175.116 174.600 -0.071 0.000 1.028 90 S CA -0.608 57.521 58.200 -0.118 0.000 0.921 90 S CB 0.125 63.258 63.200 -0.112 0.000 0.844 90 S HN 0.108 nan 8.310 nan 0.000 0.495 91 L N 2.687 123.869 121.223 -0.068 0.000 2.319 91 L HA 0.338 4.678 4.340 0.000 0.000 0.280 91 L C -1.601 175.245 176.870 -0.041 0.000 1.099 91 L CA -1.751 53.066 54.840 -0.038 0.000 0.828 91 L CB 0.602 42.645 42.059 -0.027 0.000 1.150 91 L HN 0.026 nan 8.230 nan 0.000 0.442 92 P HA -0.106 nan 4.420 nan 0.000 0.217 92 P C 0.193 177.481 177.300 -0.021 0.000 1.151 92 P CA 0.868 63.953 63.100 -0.025 0.000 0.828 92 P CB 0.141 31.831 31.700 -0.015 0.000 0.788 93 N N 0.415 119.106 118.700 -0.015 0.000 2.401 93 N HA 0.013 4.753 4.740 0.000 0.000 0.255 93 N C 0.841 176.342 175.510 -0.014 0.000 1.110 93 N CA -0.183 52.861 53.050 -0.011 0.000 0.949 93 N CB 0.428 38.913 38.487 -0.004 0.000 1.110 93 N HN -0.077 nan 8.380 nan 0.000 0.490 94 K N 3.102 123.493 120.400 -0.015 0.000 2.026 94 K HA -0.136 4.185 4.320 0.000 0.000 0.208 94 K C 1.851 178.445 176.600 -0.010 0.000 1.048 94 K CA 0.977 57.255 56.287 -0.017 0.000 0.929 94 K CB -0.015 32.477 32.500 -0.014 0.000 0.713 94 K HN 0.591 nan 8.250 nan 0.000 0.439 95 L N 1.227 122.448 121.223 -0.005 0.000 2.012 95 L HA -0.226 4.114 4.340 0.000 0.000 0.210 95 L C 2.287 179.158 176.870 0.002 0.000 1.073 95 L CA 0.989 55.830 54.840 0.000 0.000 0.748 95 L CB -0.223 41.837 42.059 0.002 0.000 0.891 95 L HN 0.290 nan 8.230 nan 0.000 0.431 96 L N -0.260 120.964 121.223 0.001 0.000 2.079 96 L HA -0.188 4.152 4.340 0.000 0.000 0.210 96 L C 2.395 179.267 176.870 0.004 0.000 1.081 96 L CA 2.090 56.933 54.840 0.005 0.000 0.752 96 L CB -1.575 40.487 42.059 0.005 0.000 0.896 96 L HN 0.391 nan 8.230 nan 0.000 0.433 97 G N -1.181 107.616 108.800 -0.005 0.000 2.414 97 G HA2 -0.180 3.781 3.960 0.000 0.000 0.215 97 G HA3 -0.180 3.781 3.960 0.000 0.000 0.215 97 G C 1.687 176.585 174.900 -0.002 0.000 1.188 97 G CA 0.810 45.903 45.100 -0.011 0.000 0.783 97 G HN 0.255 nan 8.290 nan 0.000 0.537 98 V N 1.209 121.123 119.914 0.000 0.000 2.317 98 V HA -0.231 3.890 4.120 0.000 0.000 0.251 98 V C 2.966 179.068 176.094 0.014 0.000 1.065 98 V CA 1.871 64.175 62.300 0.008 0.000 1.049 98 V CB -0.505 31.323 31.823 0.007 0.000 0.651 98 V HN 0.353 nan 8.190 nan 0.000 0.450 99 L N -0.213 121.018 121.223 0.013 0.000 2.056 99 L HA -0.119 4.221 4.340 0.000 0.000 0.207 99 L C 2.724 179.608 176.870 0.024 0.000 1.078 99 L CA 1.551 56.402 54.840 0.018 0.000 0.749 99 L CB -0.851 41.219 42.059 0.017 0.000 0.901 99 L HN 0.348 nan 8.230 nan 0.000 0.433 100 A N -0.338 122.497 122.820 0.024 0.000 1.933 100 A HA -0.259 4.061 4.320 0.000 0.000 0.218 100 A C 2.346 179.951 177.584 0.034 0.000 1.175 100 A CA 1.839 53.895 52.037 0.032 0.000 0.628 100 A CB -0.510 18.508 19.000 0.030 0.000 0.814 100 A HN 0.407 nan 8.150 nan 0.000 0.444 101 M N -0.251 119.366 119.600 0.028 0.000 2.065 101 M HA -0.170 4.311 4.480 0.000 0.000 0.259 101 M C 2.326 178.647 176.300 0.034 0.000 1.071 101 M CA 1.944 57.263 55.300 0.032 0.000 1.109 101 M CB -0.300 32.316 32.600 0.027 0.000 1.313 101 M HN 0.409 nan 8.290 nan 0.000 0.408 102 A N -0.593 122.245 122.820 0.030 0.000 2.032 102 A HA -0.160 4.160 4.320 0.000 0.000 0.221 102 A C 2.029 179.633 177.584 0.035 0.000 1.165 102 A CA 2.213 54.267 52.037 0.029 0.000 0.645 102 A CB -0.907 18.108 19.000 0.024 0.000 0.807 102 A HN 0.641 nan 8.150 nan 0.000 0.453 103 S N -0.706 115.017 115.700 0.038 0.000 2.515 103 S HA -0.001 4.469 4.470 0.000 0.000 0.231 103 S C 1.670 176.302 174.600 0.053 0.000 0.987 103 S CA 0.872 59.099 58.200 0.045 0.000 0.936 103 S CB -0.176 63.052 63.200 0.047 0.000 0.766 103 S HN 0.386 nan 8.310 nan 0.000 0.528 104 V N 3.133 123.078 119.914 0.052 0.000 2.255 104 V HA -0.079 4.041 4.120 0.000 0.000 0.243 104 V C -0.280 175.848 176.094 0.057 0.000 1.038 104 V CA 1.487 63.822 62.300 0.058 0.000 1.008 104 V CB -1.606 30.250 31.823 0.055 0.000 0.645 104 V HN 0.339 nan 8.190 nan 0.000 0.449 105 P HA -0.120 nan 4.420 nan 0.000 0.216 105 P C 1.954 179.286 177.300 0.055 0.000 1.153 105 P CA 1.537 64.665 63.100 0.047 0.000 0.844 105 P CB -0.050 31.672 31.700 0.036 0.000 0.787 106 L N -0.532 120.722 121.223 0.051 0.000 2.046 106 L HA -0.093 4.247 4.340 0.000 0.000 0.208 106 L C 2.934 179.845 176.870 0.068 0.000 1.077 106 L CA 1.915 56.787 54.840 0.054 0.000 0.747 106 L CB -1.815 40.269 42.059 0.041 0.000 0.896 106 L HN 0.060 nan 8.230 nan 0.000 0.432 107 G N 0.307 109.148 108.800 0.068 0.000 2.446 107 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 107 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 107 G C 1.542 176.496 174.900 0.091 0.000 1.168 107 G CA 0.664 45.811 45.100 0.080 0.000 0.771 107 G HN 0.147 nan 8.290 nan 0.000 0.551 108 L N 0.521 121.794 121.223 0.085 0.000 2.131 108 L HA 0.070 4.410 4.340 0.000 0.000 0.210 108 L C 2.761 179.683 176.870 0.086 0.000 1.092 108 L CA 0.902 55.791 54.840 0.082 0.000 0.759 108 L CB -0.297 41.804 42.059 0.071 0.000 0.903 108 L HN 0.219 nan 8.230 nan 0.000 0.435 109 I N -1.069 119.562 120.570 0.101 0.000 2.335 109 I HA -0.320 3.850 4.170 0.000 0.000 0.251 109 I C 2.008 178.272 176.117 0.244 0.000 1.129 109 I CA 1.211 62.598 61.300 0.145 0.000 1.402 109 I CB -0.187 37.894 38.000 0.136 0.000 1.069 109 I HN 0.230 nan 8.210 nan 0.000 0.424 110 L N -0.610 120.745 121.223 0.219 0.000 2.395 110 L HA -0.081 4.259 4.340 0.000 0.000 0.218 110 L C 2.434 179.441 176.870 0.228 0.000 1.130 110 L CA 0.127 55.148 54.840 0.302 0.000 0.826 110 L CB -0.446 41.720 42.059 0.178 0.000 0.941 110 L HN 0.050 nan 8.230 nan 0.000 0.451 111 V N 1.227 121.213 119.914 0.120 0.000 2.250 111 V HA -0.218 3.902 4.120 0.000 0.000 0.250 111 V C 0.049 176.139 176.094 -0.006 0.000 1.060 111 V CA 2.430 64.765 62.300 0.058 0.000 1.030 111 V CB -1.616 30.230 31.823 0.039 0.000 0.643 111 V HN 0.413 nan 8.190 nan 0.000 0.445 112 P HA -0.111 nan 4.420 nan 0.000 0.219 112 P C 1.521 178.654 177.300 -0.278 0.000 1.150 112 P CA 1.514 64.457 63.100 -0.261 0.000 0.814 112 P CB -0.162 31.277 31.700 -0.435 0.000 0.787 113 F N -0.629 119.330 119.950 0.015 0.000 2.407 113 F HA 0.036 4.564 4.527 0.000 0.000 0.299 113 F C 2.433 178.243 175.800 0.017 0.000 1.097 113 F CA 0.774 58.783 58.000 0.014 0.000 1.422 113 F CB -1.040 37.968 39.000 0.014 0.000 1.067 113 F HN -0.194 nan 8.300 nan 0.000 0.539 114 I N -0.432 120.239 120.570 0.168 0.000 2.585 114 I HA -0.107 4.063 4.170 0.000 0.000 0.254 114 I C 1.535 177.694 176.117 0.070 0.000 1.129 114 I CA 1.016 62.383 61.300 0.111 0.000 1.455 114 I CB -0.207 37.852 38.000 0.099 0.000 1.111 114 I HN 0.044 nan 8.210 nan 0.000 0.433 115 E N 0.654 120.879 120.200 0.042 0.000 2.437 115 E HA 0.017 4.368 4.350 0.000 0.000 0.189 115 E C 0.747 177.355 176.600 0.013 0.000 1.054 115 E CA -0.101 56.316 56.400 0.030 0.000 0.874 115 E CB 0.021 29.731 29.700 0.017 0.000 1.011 115 E HN 0.325 nan 8.360 nan 0.000 0.474 116 N N 0.407 119.113 118.700 0.010 0.000 2.515 116 N HA -0.060 4.681 4.740 0.000 0.000 0.185 116 N C 1.483 176.997 175.510 0.006 0.000 1.109 116 N CA 0.218 53.265 53.050 -0.004 0.000 0.903 116 N CB 0.296 38.779 38.487 -0.005 0.000 0.969 116 N HN 0.023 nan 8.380 nan 0.000 0.450 117 V N 1.033 120.963 119.914 0.027 0.000 2.794 117 V HA -0.161 3.960 4.120 0.000 0.000 0.260 117 V C 0.882 176.984 176.094 0.013 0.000 1.103 117 V CA 1.185 63.502 62.300 0.029 0.000 1.125 117 V CB -0.886 30.965 31.823 0.047 0.000 0.702 117 V HN 0.540 nan 8.190 nan 0.000 0.494 118 N N -0.445 118.255 118.700 0.001 0.000 2.853 118 N HA 0.186 4.927 4.740 0.000 0.000 0.258 118 N C 0.080 175.507 175.510 -0.139 0.000 1.444 118 N CA -0.773 52.225 53.050 -0.086 0.000 0.837 118 N CB 2.021 40.500 38.487 -0.015 0.000 1.489 118 N HN 0.015 nan 8.380 nan 0.000 0.529 119 K N 0.249 120.449 120.400 -0.335 0.000 2.399 119 K HA 0.204 4.524 4.320 0.000 0.000 0.204 119 K C -0.747 175.716 176.600 -0.228 0.000 1.023 119 K CA -0.522 55.613 56.287 -0.253 0.000 1.127 119 K CB -0.064 32.284 32.500 -0.255 0.000 0.856 119 K HN 0.378 nan 8.250 nan 0.000 0.514 120 F N 1.744 121.695 119.950 0.002 0.000 2.471 120 F HA 0.090 4.617 4.527 0.000 0.000 0.353 120 F C 1.671 177.464 175.800 -0.012 0.000 1.113 120 F CA -0.083 57.918 58.000 0.002 0.000 1.262 120 F CB 1.168 40.173 39.000 0.008 0.000 1.146 120 F HN 0.045 nan 8.300 nan 0.000 0.578 121 Q N 0.606 120.520 119.800 0.191 0.000 2.499 121 Q HA 0.026 4.366 4.340 0.000 0.000 0.213 121 Q C 0.449 176.486 176.000 0.061 0.000 0.929 121 Q CA -0.172 55.679 55.803 0.080 0.000 0.904 121 Q CB 0.032 28.794 28.738 0.041 0.000 1.052 121 Q HN 0.511 nan 8.270 nan 0.000 0.589 122 N N 2.277 121.030 118.700 0.089 0.000 2.294 122 N HA -0.066 4.674 4.740 0.000 0.000 0.263 122 N C -2.014 173.498 175.510 0.004 0.000 1.281 122 N CA -0.379 52.710 53.050 0.064 0.000 0.846 122 N CB 1.022 39.576 38.487 0.111 0.000 1.061 122 N HN 0.004 nan 8.380 nan 0.000 0.478 123 P HA -0.017 nan 4.420 nan 0.000 0.220 123 P C 0.977 178.149 177.300 -0.214 0.000 1.152 123 P CA 1.034 64.017 63.100 -0.196 0.000 0.812 123 P CB 0.051 31.555 31.700 -0.327 0.000 0.792 124 F N -0.371 119.559 119.950 -0.032 0.000 2.293 124 F HA -0.055 4.473 4.527 0.000 0.000 0.300 124 F C 2.198 177.936 175.800 -0.103 0.000 1.086 124 F CA 0.923 58.895 58.000 -0.048 0.000 1.375 124 F CB -0.357 38.621 39.000 -0.036 0.000 1.045 124 F HN -0.222 nan 8.300 nan 0.000 0.516 125 R N 0.509 121.010 120.500 0.002 0.000 2.310 125 R HA 0.097 4.437 4.340 0.000 0.000 0.202 125 R C -0.155 175.957 176.300 -0.313 0.000 0.933 125 R CA 0.112 56.062 56.100 -0.250 0.000 1.054 125 R CB 0.055 30.107 30.300 -0.413 0.000 0.985 125 R HN 0.219 nan 8.270 nan 0.000 0.489 126 R N -1.839 118.584 120.500 -0.129 0.000 2.818 126 R HA 0.275 4.616 4.340 0.000 0.000 0.258 126 R C -2.760 173.519 176.300 -0.034 0.000 1.797 126 R CA -1.502 54.558 56.100 -0.068 0.000 1.532 126 R CB 1.042 31.348 30.300 0.009 0.000 1.413 126 R HN -0.124 nan 8.270 nan 0.000 0.622 127 P HA -0.047 nan 4.420 nan 0.000 0.222 127 P C 1.361 178.665 177.300 0.007 0.000 1.153 127 P CA 0.290 63.386 63.100 -0.006 0.000 0.798 127 P CB 0.366 32.067 31.700 0.002 0.000 0.796 128 V N 0.400 120.320 119.914 0.009 0.000 2.307 128 V HA -0.234 3.886 4.120 0.000 0.000 0.245 128 V C 2.477 178.593 176.094 0.037 0.000 1.045 128 V CA 2.310 64.621 62.300 0.017 0.000 1.024 128 V CB -1.599 30.235 31.823 0.018 0.000 0.651 128 V HN 0.104 nan 8.190 nan 0.000 0.449 129 A N -0.246 122.599 122.820 0.041 0.000 1.841 129 A HA -0.210 4.111 4.320 0.000 0.000 0.214 129 A C 2.403 180.046 177.584 0.099 0.000 1.195 129 A CA 2.429 54.504 52.037 0.063 0.000 0.611 129 A CB -1.207 17.816 19.000 0.038 0.000 0.835 129 A HN 0.467 nan 8.150 nan 0.000 0.443 130 T N 0.162 114.751 114.554 0.058 0.000 2.721 130 T HA -0.171 4.179 4.350 0.000 0.000 0.268 130 T C 1.961 176.748 174.700 0.145 0.000 1.038 130 T CA 2.090 64.245 62.100 0.092 0.000 1.145 130 T CB -0.646 68.208 68.868 -0.023 0.000 0.858 130 T HN 0.589 nan 8.240 nan 0.000 0.459 131 T N 1.732 116.340 114.554 0.089 0.000 2.643 131 T HA -0.078 4.272 4.350 0.000 0.000 0.264 131 T C 2.219 176.997 174.700 0.130 0.000 1.045 131 T CA 1.199 63.348 62.100 0.083 0.000 1.155 131 T CB -0.619 68.268 68.868 0.031 0.000 0.863 131 T HN 0.177 nan 8.240 nan 0.000 0.420 132 V N 1.403 121.392 119.914 0.126 0.000 2.332 132 V HA -0.174 3.946 4.120 0.000 0.000 0.248 132 V C 1.957 178.204 176.094 0.254 0.000 1.055 132 V CA 1.883 64.287 62.300 0.172 0.000 1.038 132 V CB -0.855 31.044 31.823 0.127 0.000 0.651 132 V HN 0.473 nan 8.190 nan 0.000 0.450 133 F N 0.226 120.231 119.950 0.092 0.000 2.046 133 F HA -0.234 4.293 4.527 0.000 0.000 0.297 133 F C 2.178 178.027 175.800 0.082 0.000 1.123 133 F CA 1.762 59.807 58.000 0.074 0.000 1.199 133 F CB -0.305 38.715 39.000 0.033 0.000 0.972 133 F HN 0.043 nan 8.300 nan 0.000 0.474 134 L N 0.152 121.290 121.223 -0.143 0.000 2.051 134 L HA -0.270 4.070 4.340 0.000 0.000 0.214 134 L C 2.287 179.096 176.870 -0.102 0.000 1.076 134 L CA 1.857 56.575 54.840 -0.203 0.000 0.758 134 L CB -1.837 40.221 42.059 -0.003 0.000 0.890 134 L HN 0.384 nan 8.230 nan 0.000 0.433 135 F N 0.234 120.118 119.950 -0.109 0.000 2.069 135 F HA -0.143 4.384 4.527 0.000 0.000 0.298 135 F C 2.305 178.055 175.800 -0.083 0.000 1.113 135 F CA 1.805 59.758 58.000 -0.078 0.000 1.214 135 F CB -0.898 38.078 39.000 -0.040 0.000 0.978 135 F HN 0.098 nan 8.300 nan 0.000 0.474 136 G N -0.815 107.923 108.800 -0.103 0.000 2.446 136 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 136 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 136 G C 1.625 176.393 174.900 -0.220 0.000 1.168 136 G CA 1.464 46.463 45.100 -0.169 0.000 0.771 136 G HN 0.411 nan 8.290 nan 0.000 0.551 137 T N 1.327 115.688 114.554 -0.322 0.000 2.597 137 T HA -0.189 4.161 4.350 0.000 0.000 0.267 137 T C 2.225 176.815 174.700 -0.183 0.000 1.053 137 T CA 1.359 63.267 62.100 -0.319 0.000 1.165 137 T CB -0.368 68.156 68.868 -0.575 0.000 0.863 137 T HN 0.051 nan 8.240 nan 0.000 0.427 138 L N 0.940 122.043 121.223 -0.200 0.000 2.046 138 L HA -0.022 4.318 4.340 0.000 0.000 0.208 138 L C 2.580 179.397 176.870 -0.088 0.000 1.077 138 L CA 1.297 56.063 54.840 -0.124 0.000 0.747 138 L CB -1.062 40.917 42.059 -0.133 0.000 0.896 138 L HN 0.140 nan 8.230 nan 0.000 0.432 139 V N -1.054 118.721 119.914 -0.231 0.000 2.490 139 V HA -0.272 3.848 4.120 0.000 0.000 0.250 139 V C 2.399 178.555 176.094 0.104 0.000 1.061 139 V CA 1.924 64.155 62.300 -0.115 0.000 1.064 139 V CB -0.775 30.819 31.823 -0.382 0.000 0.670 139 V HN 0.496 nan 8.190 nan 0.000 0.461 140 T N 0.460 115.026 114.554 0.019 0.000 2.668 140 T HA -0.118 4.233 4.350 0.000 0.000 0.262 140 T C 1.915 176.677 174.700 0.104 0.000 1.045 140 T CA 1.532 63.671 62.100 0.064 0.000 1.152 140 T CB -0.344 68.546 68.868 0.038 0.000 0.864 140 T HN 0.287 nan 8.240 nan 0.000 0.419 141 L N -0.597 120.681 121.223 0.092 0.000 2.081 141 L HA -0.154 4.186 4.340 0.000 0.000 0.212 141 L C 2.429 179.387 176.870 0.147 0.000 1.080 141 L CA 1.524 56.430 54.840 0.109 0.000 0.754 141 L CB -0.491 41.615 42.059 0.079 0.000 0.893 141 L HN 0.407 nan 8.230 nan 0.000 0.433 142 W N 0.857 122.146 121.300 -0.019 0.000 2.353 142 W HA -0.213 4.447 4.660 0.000 0.000 0.319 142 W C 2.280 178.800 176.519 0.002 0.000 1.207 142 W CA 1.485 58.821 57.345 -0.014 0.000 1.291 142 W CB -0.390 29.046 29.460 -0.039 0.000 1.159 142 W HN -0.068 nan 8.180 nan 0.000 0.478 143 L N 0.608 121.794 121.223 -0.061 0.000 2.191 143 L HA -0.099 4.241 4.340 0.000 0.000 0.212 143 L C 2.601 179.404 176.870 -0.113 0.000 1.103 143 L CA 1.316 56.016 54.840 -0.233 0.000 0.769 143 L CB -1.440 40.599 42.059 -0.034 0.000 0.908 143 L HN 0.270 nan 8.230 nan 0.000 0.438 144 G N 0.503 109.315 108.800 0.020 0.000 2.414 144 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 144 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 144 G C 1.551 176.501 174.900 0.083 0.000 1.188 144 G CA 0.594 45.779 45.100 0.140 0.000 0.783 144 G HN 0.271 nan 8.290 nan 0.000 0.537 145 I N 1.517 122.094 120.570 0.011 0.000 2.208 145 I HA -0.103 4.067 4.170 0.000 0.000 0.245 145 I C 3.082 179.104 176.117 -0.160 0.000 1.097 145 I CA 0.954 62.227 61.300 -0.044 0.000 1.363 145 I CB -0.541 37.443 38.000 -0.028 0.000 1.051 145 I HN 0.241 nan 8.210 nan 0.000 0.413 146 G N 0.697 109.325 108.800 -0.285 0.000 2.469 146 G HA2 -0.297 3.664 3.960 0.000 0.000 0.220 146 G HA3 -0.297 3.664 3.960 0.000 0.000 0.220 146 G C 1.809 176.556 174.900 -0.255 0.000 1.136 146 G CA 0.942 45.819 45.100 -0.372 0.000 0.759 146 G HN 0.523 nan 8.290 nan 0.000 0.562 147 A N 0.705 123.398 122.820 -0.212 0.000 2.014 147 A HA 0.445 4.766 4.320 0.000 0.000 0.218 147 A C 2.651 180.059 177.584 -0.293 0.000 1.163 147 A CA 1.768 53.695 52.037 -0.183 0.000 0.652 147 A CB -0.400 18.513 19.000 -0.144 0.000 0.808 147 A HN 0.747 nan 8.150 nan 0.000 0.449 148 A N -0.800 121.817 122.820 -0.338 0.000 2.167 148 A HA 0.400 4.720 4.320 0.000 0.000 0.214 148 A C 0.917 178.400 177.584 -0.168 0.000 1.151 148 A CA 0.269 52.133 52.037 -0.289 0.000 0.735 148 A CB -0.300 18.573 19.000 -0.211 0.000 0.802 148 A HN 0.442 nan 8.150 nan 0.000 0.467 149 L N -0.803 120.330 121.223 -0.149 0.000 2.332 149 L HA 0.423 4.763 4.340 0.000 0.000 0.269 149 L C -2.460 174.350 176.870 -0.099 0.000 1.016 149 L CA -2.604 52.168 54.840 -0.114 0.000 0.809 149 L CB 0.556 42.544 42.059 -0.119 0.000 1.280 149 L HN -0.123 nan 8.230 nan 0.000 0.447 150 P HA -0.038 nan 4.420 nan 0.000 0.267 150 P C 0.442 177.695 177.300 -0.080 0.000 1.200 150 P CA -0.288 62.772 63.100 -0.067 0.000 0.772 150 P CB 0.581 32.247 31.700 -0.056 0.000 0.855 151 L N 3.379 124.560 121.223 -0.071 0.000 1.990 151 L HA -0.232 4.109 4.340 0.000 0.000 0.213 151 L C 1.191 178.013 176.870 -0.079 0.000 1.072 151 L CA 2.160 56.950 54.840 -0.083 0.000 0.755 151 L CB -1.376 40.640 42.059 -0.071 0.000 0.889 151 L HN 0.342 nan 8.230 nan 0.000 0.432 152 D N -0.927 119.436 120.400 -0.062 0.000 2.263 152 D HA -0.142 4.498 4.640 0.000 0.000 0.208 152 D C 1.134 177.397 176.300 -0.063 0.000 0.971 152 D CA 0.908 54.877 54.000 -0.052 0.000 0.867 152 D CB -0.041 40.735 40.800 -0.040 0.000 0.929 152 D HN 0.207 nan 8.370 nan 0.000 0.492 153 K N -0.096 120.256 120.400 -0.079 0.000 2.455 153 K HA 0.237 4.557 4.320 0.000 0.000 0.206 153 K C 1.137 177.660 176.600 -0.129 0.000 1.027 153 K CA 0.083 56.312 56.287 -0.097 0.000 1.113 153 K CB 0.710 33.159 32.500 -0.086 0.000 0.850 153 K HN 0.188 nan 8.250 nan 0.000 0.503 154 S N -0.102 115.514 115.700 -0.140 0.000 2.398 154 S HA 0.065 4.536 4.470 0.000 0.000 0.220 154 S C 1.700 176.146 174.600 -0.256 0.000 1.046 154 S CA 0.033 58.104 58.200 -0.215 0.000 0.953 154 S CB -0.439 62.625 63.200 -0.227 0.000 0.856 154 S HN 0.185 nan 8.310 nan 0.000 0.506 155 L N 2.738 123.879 121.223 -0.137 0.000 2.784 155 L HA 0.067 4.407 4.340 0.000 0.000 0.247 155 L C 1.879 178.930 176.870 0.302 0.000 1.162 155 L CA 1.194 56.085 54.840 0.086 0.000 0.881 155 L CB -0.679 41.464 42.059 0.141 0.000 1.032 155 L HN 0.780 nan 8.230 nan 0.000 0.446 156 T N -6.745 107.832 114.554 0.038 0.000 3.092 156 T HA 0.136 4.486 4.350 0.000 0.000 0.273 156 T C 0.768 175.309 174.700 -0.265 0.000 0.898 156 T CA -0.245 61.704 62.100 -0.251 0.000 0.868 156 T CB 0.424 68.955 68.868 -0.562 0.000 1.228 156 T HN -0.052 nan 8.240 nan 0.000 0.555 157 L N 1.131 122.280 121.223 -0.124 0.000 4.696 157 L HA -0.053 4.287 4.340 0.000 0.000 0.425 157 L C 1.189 177.986 176.870 -0.121 0.000 1.115 157 L CA 1.041 55.818 54.840 -0.106 0.000 0.996 157 L CB -1.878 40.195 42.059 0.023 0.000 2.077 157 L HN 1.123 nan 8.230 nan 0.000 0.792 158 G N -0.698 107.995 108.800 -0.178 0.000 2.333 158 G HA2 -0.277 3.683 3.960 0.000 0.000 0.296 158 G HA3 -0.277 3.683 3.960 0.000 0.000 0.296 158 G C 0.632 175.469 174.900 -0.107 0.000 1.059 158 G CA 0.380 45.398 45.100 -0.137 0.000 1.050 158 G HN 0.502 nan 8.290 nan 0.000 0.508 159 L N -1.682 119.437 121.223 -0.174 0.000 3.284 159 L HA 0.460 4.800 4.340 0.000 0.000 0.294 159 L C 0.570 177.520 176.870 0.133 0.000 1.183 159 L CA 0.044 54.881 54.840 -0.005 0.000 1.056 159 L CB 0.280 42.398 42.059 0.100 0.000 1.513 159 L HN 0.551 nan 8.230 nan 0.000 0.601 160 F N 0.000 119.976 119.950 0.044 0.000 2.286 160 F HA 0.000 4.527 4.527 0.000 0.000 0.279 160 F CA 0.000 58.021 58.000 0.035 0.000 1.383 160 F CB 0.000 39.020 39.000 0.033 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574