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 2c4p_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMALKRIQK ELSDLQRDPP AHCSAGPVGD DLFHWQATIM GPPDSAYQGG DATA SEQUENCE VFFLTVHFPT DYPFKPPKIA FTTKIYHPNI NSNGSICLDI LRSQWSPALT DATA SEQUENCE VSKVLLSICS LLCDPNPDDP LVPDIAQIYK SDKEKYNRHA REWTQKYAM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 175.014 174.900 0.190 0.000 0.946 -1 G CA 0.000 45.234 45.100 0.223 0.000 0.502 0 S N 0.242 116.020 115.700 0.129 0.000 2.423 0 S HA -0.166 4.304 4.470 0.001 0.000 0.238 0 S C 2.296 176.947 174.600 0.084 0.000 1.028 0 S CA 1.997 60.249 58.200 0.087 0.000 1.000 0 S CB -0.350 62.891 63.200 0.067 0.000 0.797 0 S HN 0.439 nan 8.310 nan 0.000 0.487 1 M N 2.134 121.811 119.600 0.129 0.000 2.200 1 M HA -0.123 4.357 4.480 0.001 0.000 0.261 1 M C 2.282 178.627 176.300 0.075 0.000 1.074 1 M CA 2.355 57.733 55.300 0.129 0.000 1.098 1 M CB -1.524 31.232 32.600 0.261 0.000 1.268 1 M HN 0.298 nan 8.290 nan 0.000 0.432 2 A N 0.267 123.175 122.820 0.146 0.000 1.883 2 A HA -0.198 4.123 4.320 0.001 0.000 0.217 2 A C 2.178 179.740 177.584 -0.036 0.000 1.186 2 A CA 1.882 54.007 52.037 0.146 0.000 0.624 2 A CB -1.278 17.962 19.000 0.400 0.000 0.822 2 A HN 0.611 nan 8.150 nan 0.000 0.444 3 L N -0.676 120.488 121.223 -0.099 0.000 2.129 3 L HA -0.179 4.161 4.340 0.001 0.000 0.212 3 L C 2.051 178.829 176.870 -0.154 0.000 1.087 3 L CA 2.087 56.772 54.840 -0.259 0.000 0.757 3 L CB -0.287 41.686 42.059 -0.144 0.000 0.896 3 L HN 0.165 nan 8.230 nan 0.000 0.434 4 K N -0.586 119.775 120.400 -0.066 0.000 2.167 4 K HA -0.084 4.237 4.320 0.001 0.000 0.203 4 K C 2.244 178.819 176.600 -0.042 0.000 1.052 4 K CA 0.957 57.218 56.287 -0.042 0.000 0.956 4 K CB -0.299 32.193 32.500 -0.014 0.000 0.735 4 K HN 0.225 nan 8.250 nan 0.000 0.451 5 R N 1.687 122.163 120.500 -0.040 0.000 2.081 5 R HA 0.014 4.354 4.340 0.001 0.000 0.235 5 R C 2.077 178.384 176.300 0.011 0.000 1.131 5 R CA 1.210 57.296 56.100 -0.023 0.000 0.960 5 R CB -0.589 29.684 30.300 -0.045 0.000 0.856 5 R HN 0.134 nan 8.270 nan 0.000 0.436 6 I N 0.146 120.668 120.570 -0.080 0.000 2.202 6 I HA -0.245 3.925 4.170 0.001 0.000 0.242 6 I C 2.339 178.438 176.117 -0.030 0.000 1.091 6 I CA 1.271 62.444 61.300 -0.211 0.000 1.368 6 I CB -0.440 37.196 38.000 -0.606 0.000 1.058 6 I HN 0.238 nan 8.210 nan 0.000 0.410 7 Q N 1.253 121.022 119.800 -0.051 0.000 2.082 7 Q HA -0.302 4.038 4.340 0.001 0.000 0.211 7 Q C 2.118 178.138 176.000 0.034 0.000 1.002 7 Q CA 2.147 57.947 55.803 -0.005 0.000 0.868 7 Q CB -0.238 28.483 28.738 -0.028 0.000 0.931 7 Q HN 0.294 nan 8.270 nan 0.000 0.414 8 K N -0.124 120.290 120.400 0.024 0.000 1.984 8 K HA -0.132 4.189 4.320 0.001 0.000 0.209 8 K C 1.798 178.442 176.600 0.072 0.000 1.046 8 K CA 1.513 57.821 56.287 0.034 0.000 0.934 8 K CB -0.073 32.434 32.500 0.013 0.000 0.717 8 K HN 0.240 nan 8.250 nan 0.000 0.438 9 E N 0.724 120.980 120.200 0.094 0.000 2.393 9 E HA -0.220 4.130 4.350 0.001 0.000 0.201 9 E C 1.842 178.587 176.600 0.241 0.000 1.025 9 E CA 0.635 57.122 56.400 0.145 0.000 0.856 9 E CB 0.006 29.802 29.700 0.159 0.000 0.771 9 E HN 0.386 nan 8.360 nan 0.000 0.526 10 L N -0.115 121.261 121.223 0.256 0.000 2.185 10 L HA -0.040 4.301 4.340 0.001 0.000 0.198 10 L C 2.218 179.159 176.870 0.118 0.000 1.079 10 L CA 0.726 55.734 54.840 0.281 0.000 0.780 10 L CB -0.032 42.155 42.059 0.214 0.000 0.955 10 L HN -0.020 nan 8.230 nan 0.000 0.462 11 S N -0.282 115.461 115.700 0.072 0.000 2.402 11 S HA -0.187 4.284 4.470 0.001 0.000 0.229 11 S C 1.452 176.078 174.600 0.044 0.000 1.021 11 S CA 1.216 59.439 58.200 0.037 0.000 0.974 11 S CB -0.193 63.019 63.200 0.021 0.000 0.800 11 S HN 0.476 nan 8.310 nan 0.000 0.484 12 D N 1.189 121.625 120.400 0.060 0.000 2.162 12 D HA 0.012 4.652 4.640 0.001 0.000 0.205 12 D C 2.031 178.372 176.300 0.068 0.000 0.964 12 D CA 0.434 54.465 54.000 0.053 0.000 0.847 12 D CB -0.125 40.704 40.800 0.048 0.000 0.988 12 D HN 0.297 nan 8.370 nan 0.000 0.480 13 L N 0.624 121.911 121.223 0.107 0.000 1.978 13 L HA -0.190 4.150 4.340 0.001 0.000 0.218 13 L C 0.741 177.663 176.870 0.087 0.000 1.075 13 L CA 1.467 56.383 54.840 0.126 0.000 0.767 13 L CB -0.085 42.105 42.059 0.218 0.000 0.890 13 L HN -0.028 nan 8.230 nan 0.000 0.434 14 Q N -0.210 119.632 119.800 0.071 0.000 2.296 14 Q HA 0.245 4.586 4.340 0.001 0.000 0.257 14 Q C -0.111 175.906 176.000 0.029 0.000 0.942 14 Q CA 0.207 56.034 55.803 0.040 0.000 0.939 14 Q CB 1.528 30.276 28.738 0.016 0.000 1.198 14 Q HN 0.352 nan 8.270 nan 0.000 0.429 15 R N 1.581 122.096 120.500 0.025 0.000 1.667 15 R HA 0.083 4.424 4.340 0.001 0.000 0.031 15 R C -1.120 175.191 176.300 0.018 0.000 0.819 15 R CA 0.601 56.712 56.100 0.018 0.000 3.436 15 R CB 0.262 30.573 30.300 0.019 0.000 0.822 15 R HN 0.663 nan 8.270 nan 0.000 0.571 16 D N 2.365 122.779 120.400 0.024 0.000 2.438 16 D HA 0.304 4.944 4.640 0.001 0.000 0.257 16 D C -2.595 173.723 176.300 0.031 0.000 1.148 16 D CA -1.423 52.592 54.000 0.025 0.000 0.902 16 D CB 1.750 42.566 40.800 0.025 0.000 1.062 16 D HN -0.041 nan 8.370 nan 0.000 0.518 17 P HA 0.142 nan 4.420 nan 0.000 0.270 17 P C -1.698 175.626 177.300 0.041 0.000 1.242 17 P CA -0.926 62.193 63.100 0.031 0.000 0.768 17 P CB 0.503 32.216 31.700 0.022 0.000 0.820 18 P HA -0.156 nan 4.420 nan 0.000 0.221 18 P C 0.816 178.169 177.300 0.089 0.000 1.145 18 P CA 1.339 64.478 63.100 0.066 0.000 0.795 18 P CB -0.226 31.520 31.700 0.075 0.000 0.775 19 A N -1.834 121.028 122.820 0.071 0.000 3.052 19 A HA -0.304 4.016 4.320 0.001 0.000 0.271 19 A C 1.495 179.138 177.584 0.100 0.000 1.246 19 A CA 2.168 54.244 52.037 0.066 0.000 0.966 19 A CB -2.640 16.395 19.000 0.059 0.000 1.024 19 A HN 0.534 nan 8.150 nan 0.000 0.736 20 H N -3.017 116.060 119.070 0.011 0.000 3.787 20 H HA 0.327 4.883 4.556 0.001 0.000 0.262 20 H C -0.038 175.295 175.328 0.009 0.000 1.181 20 H CA 1.070 57.127 56.048 0.014 0.000 1.159 20 H CB 0.432 30.209 29.762 0.024 0.000 1.563 20 H HN 0.685 nan 8.280 nan 0.000 0.699 21 C N 0.747 120.139 119.300 0.153 0.000 3.080 21 C HA 0.762 5.222 4.460 0.001 0.000 0.307 21 C C -0.630 174.385 174.990 0.041 0.000 1.311 21 C CA -0.480 58.600 59.018 0.102 0.000 1.533 21 C CB 1.677 29.488 27.740 0.117 0.000 1.970 21 C HN 0.557 nan 8.230 nan 0.000 0.467 22 S N 0.231 115.942 115.700 0.018 0.000 2.535 22 S HA 0.906 5.376 4.470 0.001 0.000 0.272 22 S C -1.149 173.468 174.600 0.029 0.000 1.149 22 S CA -0.258 57.948 58.200 0.010 0.000 0.888 22 S CB 1.529 64.713 63.200 -0.027 0.000 1.110 22 S HN 2.019 nan 8.310 nan 0.000 0.463 23 A N 0.844 123.693 122.820 0.049 0.000 2.589 23 A HA 1.024 5.345 4.320 0.001 0.000 0.296 23 A C -0.159 177.366 177.584 -0.098 0.000 1.062 23 A CA -0.255 51.850 52.037 0.113 0.000 0.686 23 A CB 1.120 20.318 19.000 0.330 0.000 1.282 23 A HN 2.281 nan 8.150 nan 0.000 0.404 24 G N 0.616 109.208 108.800 -0.346 0.000 2.489 24 G HA2 0.697 4.658 3.960 0.001 0.000 0.291 24 G HA3 0.697 4.658 3.960 0.001 0.000 0.291 24 G C -3.527 170.635 174.900 -1.230 0.000 1.487 24 G CA -0.755 43.719 45.100 -1.044 0.000 0.795 24 G HN 0.597 nan 8.290 nan 0.000 0.513 25 P HA 0.301 nan 4.420 nan 0.000 0.271 25 P C 0.001 177.113 177.300 -0.314 0.000 1.220 25 P CA -0.037 62.572 63.100 -0.819 0.000 0.768 25 P CB 1.503 32.896 31.700 -0.511 0.000 0.848 26 V N 4.021 123.865 119.914 -0.118 0.000 2.432 26 V HA 0.470 4.590 4.120 0.001 0.000 0.271 26 V C 1.374 177.490 176.094 0.035 0.000 1.046 26 V CA 1.040 63.321 62.300 -0.032 0.000 0.945 26 V CB -0.216 31.619 31.823 0.020 0.000 0.992 26 V HN 1.113 nan 8.190 nan 0.000 0.471 27 G N 5.199 114.001 108.800 0.004 0.000 2.569 27 G HA2 -0.209 3.751 3.960 0.001 0.000 0.259 27 G HA3 -0.209 3.751 3.960 0.001 0.000 0.259 27 G C -0.170 174.737 174.900 0.011 0.000 1.263 27 G CA 0.110 45.222 45.100 0.019 0.000 0.928 27 G HN 0.695 nan 8.290 nan 0.000 0.572 28 D N 1.535 121.953 120.400 0.029 0.000 3.072 28 D HA 0.409 5.049 4.640 0.001 0.000 0.250 28 D C -0.160 176.176 176.300 0.061 0.000 1.304 28 D CA 0.389 54.404 54.000 0.026 0.000 0.861 28 D CB 0.458 41.270 40.800 0.021 0.000 1.062 28 D HN 0.382 nan 8.370 nan 0.000 0.481 29 D N 0.998 121.454 120.400 0.093 0.000 2.358 29 D HA 0.075 4.716 4.640 0.001 0.000 0.253 29 D C 0.979 177.401 176.300 0.204 0.000 1.288 29 D CA -0.496 53.606 54.000 0.170 0.000 0.950 29 D CB 0.956 41.895 40.800 0.231 0.000 1.197 29 D HN -0.171 nan 8.370 nan 0.000 0.550 30 L N 2.641 123.934 121.223 0.115 0.000 2.456 30 L HA 0.012 4.353 4.340 0.001 0.000 0.224 30 L C 1.352 178.266 176.870 0.073 0.000 1.148 30 L CA 0.769 55.671 54.840 0.103 0.000 0.825 30 L CB -0.655 41.343 42.059 -0.100 0.000 0.937 30 L HN 0.433 nan 8.230 nan 0.000 0.450 31 F N -1.572 118.487 119.950 0.181 0.000 2.789 31 F HA 0.030 4.557 4.527 0.001 0.000 0.300 31 F C 0.996 177.124 175.800 0.546 0.000 1.132 31 F CA 0.045 58.175 58.000 0.217 0.000 1.404 31 F CB -0.142 38.979 39.000 0.202 0.000 1.114 31 F HN 0.095 nan 8.300 nan 0.000 0.584 32 H N -1.122 118.309 119.070 0.601 0.000 2.727 32 H HA 0.345 4.901 4.556 0.001 0.000 0.330 32 H C -1.221 174.502 175.328 0.659 0.000 0.986 32 H CA -1.225 55.146 56.048 0.538 0.000 1.251 32 H CB 0.497 30.451 29.762 0.320 0.000 1.493 32 H HN -0.148 nan 8.280 nan 0.000 0.515 33 W N 2.500 123.698 121.300 -0.169 0.000 2.804 33 W HA 0.549 5.210 4.660 0.001 0.000 0.352 33 W C -0.511 175.829 176.519 -0.298 0.000 1.153 33 W CA -0.651 56.603 57.345 -0.151 0.000 1.119 33 W CB 1.217 30.724 29.460 0.078 0.000 1.448 33 W HN 0.545 nan 8.180 nan 0.000 0.600 34 Q N 0.809 120.665 119.800 0.093 0.000 2.421 34 Q HA 0.755 5.095 4.340 0.001 0.000 0.280 34 Q C -1.491 174.567 176.000 0.096 0.000 1.085 34 Q CA -0.659 55.175 55.803 0.052 0.000 0.807 34 Q CB 2.580 31.344 28.738 0.044 0.000 1.405 34 Q HN 0.579 nan 8.270 nan 0.000 0.419 35 A N 1.193 124.057 122.820 0.072 0.000 2.527 35 A HA 0.893 5.213 4.320 0.001 0.000 0.293 35 A C -1.336 176.212 177.584 -0.060 0.000 1.117 35 A CA -0.494 51.556 52.037 0.022 0.000 0.723 35 A CB 2.438 21.434 19.000 -0.007 0.000 1.313 35 A HN 0.600 nan 8.150 nan 0.000 0.411 36 T N 2.360 116.837 114.554 -0.130 0.000 3.548 36 T HA 0.463 4.814 4.350 0.001 0.000 0.329 36 T C -0.688 173.911 174.700 -0.168 0.000 0.960 36 T CA -0.299 61.618 62.100 -0.304 0.000 1.041 36 T CB 0.550 69.123 68.868 -0.493 0.000 1.065 36 T HN 1.029 nan 8.240 nan 0.000 0.459 37 I N 0.775 121.293 120.570 -0.088 0.000 2.648 37 I HA 0.718 4.888 4.170 0.001 0.000 0.304 37 I C -0.529 175.619 176.117 0.050 0.000 1.009 37 I CA -1.636 59.682 61.300 0.030 0.000 1.114 37 I CB 1.435 39.501 38.000 0.110 0.000 1.293 37 I HN 0.609 nan 8.210 nan 0.000 0.449 38 M N 2.941 122.532 119.600 -0.014 0.000 2.423 38 M HA 0.481 4.962 4.480 0.001 0.000 0.335 38 M C 0.617 177.027 176.300 0.183 0.000 1.177 38 M CA -0.532 54.730 55.300 -0.064 0.000 1.038 38 M CB 1.768 34.151 32.600 -0.361 0.000 1.641 38 M HN 0.848 nan 8.290 nan 0.000 0.455 39 G N 2.524 111.501 108.800 0.294 0.000 2.340 39 G HA2 0.320 4.281 3.960 0.001 0.000 0.245 39 G HA3 0.320 4.281 3.960 0.001 0.000 0.245 39 G C -2.753 172.353 174.900 0.343 0.000 1.294 39 G CA -0.933 44.414 45.100 0.413 0.000 0.896 39 G HN 0.340 nan 8.290 nan 0.000 0.522 40 P HA 0.085 nan 4.420 nan 0.000 0.261 40 P C -2.077 175.355 177.300 0.219 0.000 1.183 40 P CA -0.679 62.598 63.100 0.296 0.000 0.761 40 P CB 0.467 32.285 31.700 0.196 0.000 0.785 41 P HA -0.030 nan 4.420 nan 0.000 0.268 41 P C -0.295 177.067 177.300 0.103 0.000 1.205 41 P CA 0.599 63.776 63.100 0.128 0.000 0.771 41 P CB 0.407 32.172 31.700 0.107 0.000 0.858 42 D N -1.671 118.778 120.400 0.081 0.000 3.091 42 D HA -0.119 4.522 4.640 0.001 0.000 0.216 42 D C 0.020 176.359 176.300 0.065 0.000 1.129 42 D CA 1.488 55.526 54.000 0.063 0.000 0.913 42 D CB -1.969 38.864 40.800 0.056 0.000 1.101 42 D HN 0.589 nan 8.370 nan 0.000 0.426 43 S N -1.920 113.828 115.700 0.081 0.000 2.599 43 S HA 0.800 5.271 4.470 0.001 0.000 0.287 43 S C 1.281 175.894 174.600 0.022 0.000 1.105 43 S CA -0.067 58.173 58.200 0.068 0.000 0.899 43 S CB 2.389 65.672 63.200 0.139 0.000 1.100 43 S HN 0.163 nan 8.310 nan 0.000 0.482 44 A N 1.060 123.819 122.820 -0.102 0.000 1.978 44 A HA 0.014 4.335 4.320 0.001 0.000 0.220 44 A C 1.100 178.608 177.584 -0.127 0.000 1.170 44 A CA 1.316 53.247 52.037 -0.177 0.000 0.636 44 A CB -1.159 17.659 19.000 -0.304 0.000 0.810 44 A HN 0.902 nan 8.150 nan 0.000 0.448 45 Y N 0.164 120.569 120.300 0.174 0.000 2.465 45 Y HA 0.250 4.801 4.550 0.001 0.000 0.311 45 Y C 1.002 177.061 175.900 0.265 0.000 1.204 45 Y CA -0.345 57.910 58.100 0.258 0.000 1.272 45 Y CB -1.109 37.483 38.460 0.220 0.000 1.083 45 Y HN 0.466 nan 8.280 nan 0.000 0.508 46 Q N 1.274 121.227 119.800 0.255 0.000 2.304 46 Q HA 0.166 4.507 4.340 0.001 0.000 0.315 46 Q C 1.408 177.500 176.000 0.154 0.000 1.075 46 Q CA 1.208 57.120 55.803 0.183 0.000 0.988 46 Q CB 0.216 29.022 28.738 0.113 0.000 1.146 46 Q HN 0.663 nan 8.270 nan 0.000 0.383 47 G N 2.446 111.312 108.800 0.110 0.000 2.166 47 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 47 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 47 G C 0.326 175.229 174.900 0.005 0.000 0.986 47 G CA 0.225 45.352 45.100 0.045 0.000 0.683 47 G HN 1.051 nan 8.290 nan 0.000 0.527 48 G N -1.416 107.403 108.800 0.031 0.000 2.412 48 G HA2 0.662 4.623 3.960 0.001 0.000 0.318 48 G HA3 0.662 4.623 3.960 0.001 0.000 0.318 48 G C -0.477 174.150 174.900 -0.455 0.000 1.146 48 G CA -0.107 44.858 45.100 -0.224 0.000 0.882 48 G HN 0.927 nan 8.290 nan 0.000 0.501 49 V N 1.371 120.882 119.914 -0.672 0.000 2.350 49 V HA 0.435 4.556 4.120 0.001 0.000 0.285 49 V C -1.061 174.596 176.094 -0.729 0.000 1.014 49 V CA -0.571 61.396 62.300 -0.555 0.000 0.831 49 V CB 0.394 32.041 31.823 -0.294 0.000 1.000 49 V HN 0.512 nan 8.190 nan 0.000 0.433 50 F N 4.363 124.224 119.950 -0.149 0.000 2.458 50 F HA 0.706 5.233 4.527 0.001 0.000 0.336 50 F C -0.237 175.426 175.800 -0.229 0.000 1.114 50 F CA -0.820 57.173 58.000 -0.012 0.000 0.987 50 F CB 1.396 40.477 39.000 0.135 0.000 1.130 50 F HN 0.270 nan 8.300 nan 0.000 0.458 51 F N 3.761 123.819 119.950 0.180 0.000 2.399 51 F HA 0.590 5.118 4.527 0.001 0.000 0.334 51 F C -0.287 175.513 175.800 0.000 0.000 1.097 51 F CA -0.859 57.181 58.000 0.067 0.000 1.076 51 F CB 0.983 40.013 39.000 0.049 0.000 1.162 51 F HN 0.081 nan 8.300 nan 0.000 0.495 52 L N 1.624 122.884 121.223 0.063 0.000 2.341 52 L HA 0.554 4.894 4.340 0.001 0.000 0.267 52 L C -0.186 176.686 176.870 0.005 0.000 1.009 52 L CA -0.689 54.103 54.840 -0.081 0.000 0.819 52 L CB 2.172 44.071 42.059 -0.267 0.000 1.323 52 L HN 0.678 nan 8.230 nan 0.000 0.425 53 T N -0.939 113.611 114.554 -0.007 0.000 2.772 53 T HA 0.656 5.006 4.350 0.001 0.000 0.288 53 T C -0.418 174.276 174.700 -0.010 0.000 0.994 53 T CA -0.641 61.476 62.100 0.028 0.000 0.951 53 T CB 1.191 70.136 68.868 0.128 0.000 0.933 53 T HN 0.184 nan 8.240 nan 0.000 0.447 54 V N 4.918 124.810 119.914 -0.036 0.000 2.313 54 V HA 0.409 4.530 4.120 0.001 0.000 0.278 54 V C -0.259 175.788 176.094 -0.079 0.000 1.017 54 V CA -0.803 61.403 62.300 -0.156 0.000 0.823 54 V CB 0.111 31.799 31.823 -0.226 0.000 1.010 54 V HN 1.093 nan 8.190 nan 0.000 0.443 55 H N 4.890 123.868 119.070 -0.155 0.000 2.481 55 H HA 0.638 5.195 4.556 0.001 0.000 0.333 55 H C -1.308 173.896 175.328 -0.206 0.000 1.066 55 H CA -1.048 55.032 56.048 0.053 0.000 1.209 55 H CB 0.970 30.830 29.762 0.163 0.000 1.445 55 H HN 0.379 nan 8.280 nan 0.000 0.488 56 F N 6.518 126.299 119.950 -0.282 0.000 2.396 56 F HA 0.334 4.861 4.527 0.001 0.000 0.343 56 F C -1.846 173.760 175.800 -0.324 0.000 1.104 56 F CA -2.339 55.424 58.000 -0.396 0.000 1.161 56 F CB 1.049 39.920 39.000 -0.215 0.000 1.146 56 F HN 0.518 nan 8.300 nan 0.000 0.522 57 P HA 0.105 nan 4.420 nan 0.000 0.277 57 P C 0.061 177.398 177.300 0.062 0.000 1.240 57 P CA -0.355 62.696 63.100 -0.082 0.000 0.798 57 P CB 0.999 32.671 31.700 -0.047 0.000 0.979 58 T N -0.477 114.017 114.554 -0.100 0.000 3.155 58 T HA -0.017 4.334 4.350 0.001 0.000 0.264 58 T C 0.275 175.105 174.700 0.216 0.000 1.160 58 T CA 1.062 63.099 62.100 -0.105 0.000 1.075 58 T CB -0.562 68.193 68.868 -0.188 0.000 0.921 58 T HN 0.431 nan 8.240 nan 0.000 0.533 59 D N 0.208 120.780 120.400 0.286 0.000 2.593 59 D HA 0.167 4.807 4.640 0.001 0.000 0.241 59 D C -0.359 176.314 176.300 0.621 0.000 1.257 59 D CA -0.447 53.820 54.000 0.444 0.000 0.828 59 D CB -0.006 40.981 40.800 0.311 0.000 1.049 59 D HN 0.325 nan 8.370 nan 0.000 0.490 60 Y N 2.381 122.864 120.300 0.306 0.000 2.397 60 Y HA 0.188 4.739 4.550 0.001 0.000 0.335 60 Y C -1.472 174.256 175.900 -0.286 0.000 1.213 60 Y CA -1.762 56.420 58.100 0.136 0.000 1.391 60 Y CB 1.123 39.728 38.460 0.242 0.000 1.293 60 Y HN -0.076 nan 8.280 nan 0.000 0.557 61 P HA 0.032 nan 4.420 nan 0.000 0.261 61 P C 0.045 177.199 177.300 -0.242 0.000 1.352 61 P CA 0.353 62.840 63.100 -1.021 0.000 0.891 61 P CB -0.267 30.780 31.700 -1.087 0.000 1.383 62 F N 0.121 120.146 119.950 0.126 0.000 2.805 62 F HA 0.255 4.782 4.527 0.001 0.000 0.301 62 F C 1.248 177.296 175.800 0.412 0.000 1.196 62 F CA -0.020 58.098 58.000 0.196 0.000 1.439 62 F CB -1.424 37.638 39.000 0.103 0.000 1.117 62 F HN -0.121 nan 8.300 nan 0.000 0.581 63 K N 1.320 122.110 120.400 0.649 0.000 2.501 63 K HA 0.539 4.859 4.320 0.001 0.000 0.252 63 K C -3.212 173.207 176.600 -0.302 0.000 0.934 63 K CA -2.243 54.215 56.287 0.285 0.000 0.797 63 K CB 1.218 33.846 32.500 0.214 0.000 1.270 63 K HN -0.193 nan 8.250 nan 0.000 0.431 64 P HA 0.302 nan 4.420 nan 0.000 0.272 64 P C -2.652 174.080 177.300 -0.947 0.000 1.223 64 P CA -1.258 60.623 63.100 -2.033 0.000 0.784 64 P CB 0.345 31.194 31.700 -1.419 0.000 0.923 65 P HA 0.224 nan 4.420 nan 0.000 0.280 65 P C -0.146 176.809 177.300 -0.573 0.000 1.244 65 P CA -0.087 62.527 63.100 -0.810 0.000 0.784 65 P CB 0.435 31.533 31.700 -1.003 0.000 0.913 66 K N 5.043 125.141 120.400 -0.503 0.000 2.273 66 K HA 0.301 4.622 4.320 0.001 0.000 0.287 66 K C -0.157 176.339 176.600 -0.174 0.000 1.089 66 K CA -0.254 55.882 56.287 -0.252 0.000 0.909 66 K CB -0.282 32.170 32.500 -0.080 0.000 1.123 66 K HN 0.528 nan 8.250 nan 0.000 0.473 67 I N -0.008 120.466 120.570 -0.159 0.000 3.002 67 I HA 0.855 5.025 4.170 0.001 0.000 0.310 67 I C -1.040 175.039 176.117 -0.063 0.000 1.087 67 I CA -0.973 60.252 61.300 -0.125 0.000 1.017 67 I CB 2.426 40.307 38.000 -0.198 0.000 1.226 67 I HN 0.499 nan 8.210 nan 0.000 0.443 68 A N 2.447 125.235 122.820 -0.053 0.000 2.586 68 A HA 0.728 5.049 4.320 0.001 0.000 0.290 68 A C -1.814 175.770 177.584 -0.001 0.000 1.086 68 A CA -0.530 51.528 52.037 0.034 0.000 0.665 68 A CB 1.021 20.070 19.000 0.081 0.000 1.279 68 A HN 0.595 nan 8.150 nan 0.000 0.423 69 F N 1.020 120.981 119.950 0.017 0.000 2.420 69 F HA 0.398 4.925 4.527 0.001 0.000 0.352 69 F C 1.693 177.543 175.800 0.084 0.000 1.108 69 F CA 0.486 58.514 58.000 0.047 0.000 1.162 69 F CB 1.686 40.690 39.000 0.006 0.000 1.118 69 F HN 0.599 nan 8.300 nan 0.000 0.510 70 T N 0.683 115.399 114.554 0.270 0.000 2.978 70 T HA -0.025 4.325 4.350 0.001 0.000 0.262 70 T C 0.764 175.618 174.700 0.258 0.000 1.063 70 T CA 0.939 63.173 62.100 0.222 0.000 1.140 70 T CB -0.030 68.962 68.868 0.205 0.000 0.886 70 T HN 0.451 nan 8.240 nan 0.000 0.470 71 T N 3.078 117.869 114.554 0.396 0.000 2.806 71 T HA 0.278 4.629 4.350 0.001 0.000 0.290 71 T C 0.069 174.998 174.700 0.381 0.000 0.966 71 T CA -0.620 61.733 62.100 0.422 0.000 1.060 71 T CB 1.175 70.408 68.868 0.608 0.000 0.927 71 T HN 0.059 nan 8.240 nan 0.000 0.485 72 K N 2.549 123.089 120.400 0.234 0.000 2.436 72 K HA 0.301 4.622 4.320 0.001 0.000 0.275 72 K C -0.519 176.290 176.600 0.349 0.000 0.999 72 K CA -0.002 56.389 56.287 0.174 0.000 0.980 72 K CB 0.295 32.726 32.500 -0.115 0.000 0.919 72 K HN 0.397 nan 8.250 nan 0.000 0.484 73 I N 1.003 121.681 120.570 0.181 0.000 2.802 73 I HA 0.123 4.293 4.170 0.001 0.000 0.298 73 I C -0.865 175.228 176.117 -0.040 0.000 1.176 73 I CA -0.904 60.431 61.300 0.058 0.000 1.025 73 I CB 0.836 38.525 38.000 -0.519 0.000 1.243 73 I HN 0.357 nan 8.210 nan 0.000 0.424 74 Y N 4.677 124.891 120.300 -0.144 0.000 2.714 74 Y HA 0.535 5.085 4.550 0.001 0.000 0.333 74 Y C -0.761 175.058 175.900 -0.136 0.000 1.220 74 Y CA 0.060 57.859 58.100 -0.501 0.000 1.513 74 Y CB -0.331 37.632 38.460 -0.829 0.000 1.435 74 Y HN 0.659 nan 8.280 nan 0.000 0.489 75 H N 5.890 124.830 119.070 -0.217 0.000 2.806 75 H HA 0.357 4.913 4.556 0.001 0.000 0.367 75 H C -2.165 173.074 175.328 -0.149 0.000 1.136 75 H CA -2.243 53.791 56.048 -0.024 0.000 1.178 75 H CB 2.536 32.203 29.762 -0.160 0.000 1.718 75 H HN 0.215 nan 8.280 nan 0.000 0.540 76 P HA -0.062 nan 4.420 nan 0.000 0.229 76 P C -0.079 177.092 177.300 -0.215 0.000 1.160 76 P CA 0.897 63.821 63.100 -0.294 0.000 0.777 76 P CB 0.639 32.158 31.700 -0.303 0.000 0.814 77 N N -0.127 118.471 118.700 -0.170 0.000 2.238 77 N HA 0.158 4.898 4.740 0.001 0.000 0.222 77 N C -0.080 175.440 175.510 0.017 0.000 1.133 77 N CA 0.120 53.167 53.050 -0.005 0.000 0.854 77 N CB 0.921 39.453 38.487 0.076 0.000 1.041 77 N HN 0.174 nan 8.380 nan 0.000 0.510 78 I N 1.433 121.973 120.570 -0.051 0.000 2.512 78 I HA 0.175 4.345 4.170 0.001 0.000 0.287 78 I C 0.080 176.117 176.117 -0.133 0.000 1.069 78 I CA -0.849 60.366 61.300 -0.142 0.000 1.056 78 I CB 1.442 39.205 38.000 -0.396 0.000 1.229 78 I HN 0.068 nan 8.210 nan 0.000 0.429 79 N N 2.701 121.352 118.700 -0.082 0.000 2.566 79 N HA 0.258 4.999 4.740 0.001 0.000 0.299 79 N C 1.008 176.491 175.510 -0.043 0.000 1.277 79 N CA -0.414 52.595 53.050 -0.068 0.000 0.965 79 N CB 0.712 39.177 38.487 -0.038 0.000 1.142 79 N HN 0.460 nan 8.380 nan 0.000 0.596 80 S N -0.499 115.189 115.700 -0.019 0.000 2.440 80 S HA -0.157 4.313 4.470 0.001 0.000 0.238 80 S C 0.909 175.519 174.600 0.017 0.000 1.010 80 S CA 1.080 59.286 58.200 0.010 0.000 0.972 80 S CB -0.710 62.500 63.200 0.017 0.000 0.774 80 S HN 0.579 nan 8.310 nan 0.000 0.501 81 N N 1.146 119.857 118.700 0.018 0.000 2.398 81 N HA 0.329 5.069 4.740 0.001 0.000 0.188 81 N C 1.333 176.882 175.510 0.064 0.000 1.122 81 N CA 0.690 53.761 53.050 0.034 0.000 0.866 81 N CB 0.051 38.555 38.487 0.028 0.000 0.970 81 N HN 0.588 nan 8.380 nan 0.000 0.462 82 G N -0.547 108.292 108.800 0.066 0.000 2.234 82 G HA2 -0.329 3.632 3.960 0.001 0.000 0.260 82 G HA3 -0.329 3.632 3.960 0.001 0.000 0.260 82 G C 0.260 175.277 174.900 0.195 0.000 0.987 82 G CA 0.376 45.563 45.100 0.145 0.000 0.625 82 G HN 0.342 nan 8.290 nan 0.000 0.532 83 S N 0.251 116.018 115.700 0.111 0.000 2.558 83 S HA 0.343 4.814 4.470 0.001 0.000 0.291 83 S C 0.426 175.098 174.600 0.119 0.000 1.306 83 S CA 0.533 58.794 58.200 0.103 0.000 1.056 83 S CB 1.120 64.350 63.200 0.050 0.000 0.836 83 S HN 0.712 nan 8.310 nan 0.000 0.504 84 I N 2.474 123.129 120.570 0.143 0.000 2.412 84 I HA 0.350 4.521 4.170 0.001 0.000 0.296 84 I C -0.253 175.908 176.117 0.073 0.000 0.987 84 I CA -0.734 60.654 61.300 0.147 0.000 1.180 84 I CB 0.965 39.118 38.000 0.255 0.000 1.340 84 I HN 0.720 nan 8.210 nan 0.000 0.455 85 C N 8.985 128.320 119.300 0.057 0.000 2.225 85 C HA 0.536 4.996 4.460 0.001 0.000 0.437 85 C C -0.564 174.454 174.990 0.046 0.000 1.039 85 C CA -0.548 58.493 59.018 0.038 0.000 1.406 85 C CB -1.415 26.337 27.740 0.021 0.000 1.548 85 C HN 0.636 nan 8.230 nan 0.000 0.515 86 L N 5.274 126.523 121.223 0.044 0.000 2.341 86 L HA 0.516 4.856 4.340 0.001 0.000 0.278 86 L C 0.962 177.859 176.870 0.045 0.000 1.005 86 L CA 0.339 55.207 54.840 0.047 0.000 0.818 86 L CB 1.576 43.664 42.059 0.049 0.000 1.259 86 L HN 0.758 nan 8.230 nan 0.000 0.418 87 D N 3.289 123.718 120.400 0.048 0.000 2.097 87 D HA -0.262 4.379 4.640 0.001 0.000 0.195 87 D C 1.839 178.182 176.300 0.073 0.000 0.989 87 D CA 1.781 55.812 54.000 0.052 0.000 0.827 87 D CB -0.320 40.507 40.800 0.045 0.000 0.966 87 D HN 0.571 nan 8.370 nan 0.000 0.456 88 I N -0.332 120.289 120.570 0.085 0.000 2.423 88 I HA -0.193 3.977 4.170 0.001 0.000 0.254 88 I C 1.705 177.935 176.117 0.188 0.000 1.151 88 I CA 0.966 62.348 61.300 0.136 0.000 1.421 88 I CB 0.005 38.086 38.000 0.135 0.000 1.079 88 I HN 0.079 nan 8.210 nan 0.000 0.431 89 L N 1.537 122.821 121.223 0.100 0.000 2.275 89 L HA -0.127 4.213 4.340 0.001 0.000 0.215 89 L C 2.558 179.435 176.870 0.012 0.000 1.119 89 L CA 2.309 57.163 54.840 0.024 0.000 0.790 89 L CB -0.956 41.084 42.059 -0.032 0.000 0.919 89 L HN 0.525 nan 8.230 nan 0.000 0.443 90 R N -2.273 118.264 120.500 0.062 0.000 2.702 90 R HA 0.122 4.463 4.340 0.001 0.000 0.223 90 R C 1.925 178.279 176.300 0.088 0.000 0.953 90 R CA 0.836 56.971 56.100 0.058 0.000 1.068 90 R CB -0.706 29.608 30.300 0.023 0.000 1.600 90 R HN 0.283 nan 8.270 nan 0.000 0.602 91 S N -0.014 115.738 115.700 0.087 0.000 2.412 91 S HA -0.100 4.370 4.470 0.001 0.000 0.223 91 S C 1.901 176.554 174.600 0.088 0.000 1.048 91 S CA 1.600 59.845 58.200 0.075 0.000 0.954 91 S CB 0.134 63.366 63.200 0.054 0.000 0.840 91 S HN 0.623 nan 8.310 nan 0.000 0.503 92 Q N -0.223 119.638 119.800 0.103 0.000 2.319 92 Q HA 0.091 4.431 4.340 0.001 0.000 0.202 92 Q C 0.242 176.311 176.000 0.115 0.000 0.896 92 Q CA -0.500 55.353 55.803 0.083 0.000 0.942 92 Q CB -0.200 28.569 28.738 0.052 0.000 1.083 92 Q HN 0.711 nan 8.270 nan 0.000 0.510 93 W N 2.963 124.263 121.300 -0.000 0.000 2.493 93 W HA -0.032 4.629 4.660 0.001 0.000 0.337 93 W C -0.774 175.742 176.519 -0.005 0.000 1.234 93 W CA 1.441 58.784 57.345 -0.003 0.000 1.286 93 W CB 0.371 29.834 29.460 0.005 0.000 1.188 93 W HN 0.276 nan 8.180 nan 0.000 0.564 94 S N 5.189 120.392 115.700 -0.829 0.000 2.540 94 S HA 0.421 4.892 4.470 0.001 0.000 0.275 94 S C -1.978 171.943 174.600 -1.131 0.000 1.123 94 S CA -1.494 56.276 58.200 -0.717 0.000 0.907 94 S CB 2.563 65.543 63.200 -0.367 0.000 1.081 94 S HN 0.272 nan 8.310 nan 0.000 0.476 95 P HA -0.164 nan 4.420 nan 0.000 0.218 95 P C 1.572 178.523 177.300 -0.580 0.000 1.147 95 P CA 2.153 64.873 63.100 -0.633 0.000 0.827 95 P CB -0.094 31.416 31.700 -0.315 0.000 0.778 96 A N -0.597 121.946 122.820 -0.462 0.000 1.865 96 A HA -0.145 4.175 4.320 0.001 0.000 0.217 96 A C 1.103 178.493 177.584 -0.323 0.000 1.191 96 A CA 0.901 52.747 52.037 -0.319 0.000 0.623 96 A CB -1.560 17.300 19.000 -0.232 0.000 0.826 96 A HN 0.109 nan 8.150 nan 0.000 0.444 97 L N 0.314 121.279 121.223 -0.431 0.000 2.573 97 L HA 0.095 4.436 4.340 0.001 0.000 0.290 97 L C 0.712 177.499 176.870 -0.138 0.000 1.247 97 L CA 0.399 55.068 54.840 -0.285 0.000 0.876 97 L CB 0.011 41.872 42.059 -0.329 0.000 1.123 97 L HN 0.384 nan 8.230 nan 0.000 0.505 98 T N 0.717 115.297 114.554 0.044 0.000 2.924 98 T HA 0.399 4.749 4.350 0.001 0.000 0.291 98 T C 1.111 175.927 174.700 0.193 0.000 1.045 98 T CA -0.718 61.472 62.100 0.150 0.000 1.015 98 T CB 1.608 70.528 68.868 0.086 0.000 1.103 98 T HN 0.293 nan 8.240 nan 0.000 0.496 99 V N 2.978 123.012 119.914 0.199 0.000 2.231 99 V HA -0.201 3.920 4.120 0.001 0.000 0.250 99 V C 2.873 179.013 176.094 0.076 0.000 1.058 99 V CA 2.610 64.951 62.300 0.069 0.000 1.022 99 V CB -1.862 29.922 31.823 -0.064 0.000 0.640 99 V HN 1.009 nan 8.190 nan 0.000 0.445 100 S N 0.577 116.343 115.700 0.110 0.000 2.380 100 S HA -0.385 4.086 4.470 0.001 0.000 0.229 100 S C 1.967 176.610 174.600 0.071 0.000 1.043 100 S CA 2.220 60.482 58.200 0.104 0.000 1.038 100 S CB -0.602 62.665 63.200 0.112 0.000 0.872 100 S HN 0.682 nan 8.310 nan 0.000 0.456 101 K N 1.076 121.518 120.400 0.069 0.000 2.002 101 K HA -0.047 4.274 4.320 0.001 0.000 0.209 101 K C 1.984 178.615 176.600 0.052 0.000 1.048 101 K CA 1.632 57.951 56.287 0.053 0.000 0.930 101 K CB -0.510 32.019 32.500 0.049 0.000 0.714 101 K HN 0.297 nan 8.250 nan 0.000 0.438 102 V N 1.610 121.566 119.914 0.070 0.000 2.546 102 V HA -0.244 3.876 4.120 0.001 0.000 0.254 102 V C 2.172 178.276 176.094 0.017 0.000 1.076 102 V CA 1.333 63.666 62.300 0.055 0.000 1.087 102 V CB -0.489 31.366 31.823 0.053 0.000 0.674 102 V HN 0.332 nan 8.190 nan 0.000 0.470 103 L N -0.831 120.401 121.223 0.015 0.000 2.179 103 L HA 0.023 4.364 4.340 0.001 0.000 0.208 103 L C 2.089 178.966 176.870 0.011 0.000 1.096 103 L CA 1.517 56.358 54.840 0.001 0.000 0.779 103 L CB -0.366 41.704 42.059 0.018 0.000 0.922 103 L HN 0.139 nan 8.230 nan 0.000 0.443 104 L N -1.263 119.971 121.223 0.018 0.000 2.093 104 L HA -0.078 4.262 4.340 0.001 0.000 0.208 104 L C 2.503 179.379 176.870 0.009 0.000 1.085 104 L CA 1.298 56.143 54.840 0.008 0.000 0.755 104 L CB -1.856 40.209 42.059 0.009 0.000 0.904 104 L HN 0.228 nan 8.230 nan 0.000 0.435 105 S N -0.049 115.662 115.700 0.019 0.000 2.368 105 S HA -0.070 4.401 4.470 0.001 0.000 0.224 105 S C 2.067 176.681 174.600 0.023 0.000 1.029 105 S CA 0.968 59.183 58.200 0.025 0.000 0.988 105 S CB -0.131 63.090 63.200 0.036 0.000 0.838 105 S HN 0.329 nan 8.310 nan 0.000 0.462 106 I N 0.584 121.165 120.570 0.019 0.000 2.226 106 I HA -0.214 3.957 4.170 0.001 0.000 0.245 106 I C 2.584 178.706 176.117 0.008 0.000 1.100 106 I CA 0.735 62.051 61.300 0.026 0.000 1.374 106 I CB -0.419 37.590 38.000 0.015 0.000 1.057 106 I HN 0.388 nan 8.210 nan 0.000 0.413 107 C N 0.336 119.642 119.300 0.011 0.000 2.422 107 C HA -0.129 4.332 4.460 0.001 0.000 0.279 107 C C 3.222 178.222 174.990 0.016 0.000 1.305 107 C CA 1.521 60.548 59.018 0.016 0.000 1.757 107 C CB -0.880 26.864 27.740 0.005 0.000 1.962 107 C HN 0.489 nan 8.230 nan 0.000 0.499 108 S N 0.541 116.249 115.700 0.014 0.000 2.357 108 S HA -0.129 4.341 4.470 0.001 0.000 0.221 108 S C 1.604 176.231 174.600 0.045 0.000 1.031 108 S CA 1.278 59.495 58.200 0.027 0.000 0.982 108 S CB -0.565 62.649 63.200 0.023 0.000 0.853 108 S HN 0.591 nan 8.310 nan 0.000 0.458 109 L N 2.381 123.624 121.223 0.033 0.000 2.081 109 L HA -0.092 4.248 4.340 0.001 0.000 0.212 109 L C 1.872 178.764 176.870 0.038 0.000 1.080 109 L CA 1.535 56.407 54.840 0.052 0.000 0.754 109 L CB -0.738 41.343 42.059 0.037 0.000 0.893 109 L HN 0.287 nan 8.230 nan 0.000 0.433 110 L N -1.637 119.536 121.223 -0.084 0.000 2.012 110 L HA -0.314 4.027 4.340 0.001 0.000 0.210 110 L C 2.772 179.832 176.870 0.317 0.000 1.073 110 L CA 1.749 56.531 54.840 -0.096 0.000 0.748 110 L CB -1.071 40.924 42.059 -0.105 0.000 0.891 110 L HN 0.493 nan 8.230 nan 0.000 0.431 111 C N -0.564 118.861 119.300 0.208 0.000 2.500 111 C HA -0.056 4.405 4.460 0.001 0.000 0.279 111 C C 1.063 176.137 174.990 0.140 0.000 1.288 111 C CA 0.345 59.470 59.018 0.178 0.000 1.710 111 C CB -0.496 27.318 27.740 0.123 0.000 2.052 111 C HN 0.379 nan 8.230 nan 0.000 0.488 112 D N 1.661 122.133 120.400 0.119 0.000 2.458 112 D HA 0.328 4.969 4.640 0.001 0.000 0.258 112 D C -2.325 174.023 176.300 0.080 0.000 1.134 112 D CA -0.607 53.458 54.000 0.108 0.000 0.915 112 D CB 1.030 41.885 40.800 0.092 0.000 1.028 112 D HN 0.481 nan 8.370 nan 0.000 0.508 113 P HA 0.176 nan 4.420 nan 0.000 0.278 113 P C -0.679 176.578 177.300 -0.072 0.000 1.266 113 P CA -0.668 62.366 63.100 -0.110 0.000 0.807 113 P CB 1.000 32.357 31.700 -0.572 0.000 1.094 114 N N -0.047 118.626 118.700 -0.046 0.000 2.501 114 N HA 0.251 4.992 4.740 0.001 0.000 0.245 114 N C -1.920 173.596 175.510 0.009 0.000 0.974 114 N CA -2.014 51.050 53.050 0.024 0.000 0.941 114 N CB 0.657 39.160 38.487 0.026 0.000 1.122 114 N HN 0.176 nan 8.380 nan 0.000 0.507 115 P HA -0.155 nan 4.420 nan 0.000 0.221 115 P C 0.382 177.708 177.300 0.043 0.000 1.150 115 P CA 1.030 64.191 63.100 0.101 0.000 0.800 115 P CB 0.275 32.114 31.700 0.233 0.000 0.787 116 D N 0.119 120.540 120.400 0.035 0.000 2.149 116 D HA -0.185 4.456 4.640 0.001 0.000 0.198 116 D C 0.723 177.029 176.300 0.010 0.000 0.990 116 D CA 1.100 55.111 54.000 0.018 0.000 0.839 116 D CB -0.858 39.952 40.800 0.016 0.000 0.948 116 D HN 0.026 nan 8.370 nan 0.000 0.460 117 D N 0.326 120.730 120.400 0.007 0.000 2.551 117 D HA 0.246 4.886 4.640 0.001 0.000 0.294 117 D C -2.576 173.717 176.300 -0.012 0.000 1.201 117 D CA -2.330 51.670 54.000 0.000 0.000 0.941 117 D CB 0.752 41.555 40.800 0.005 0.000 0.995 117 D HN 0.117 nan 8.370 nan 0.000 0.502 118 P HA 0.116 nan 4.420 nan 0.000 0.278 118 P C 0.243 177.521 177.300 -0.036 0.000 1.258 118 P CA -0.636 62.441 63.100 -0.039 0.000 0.811 118 P CB 2.005 33.684 31.700 -0.035 0.000 1.063 119 L N 1.556 122.749 121.223 -0.052 0.000 2.701 119 L HA 0.262 4.602 4.340 0.001 0.000 0.238 119 L C -0.109 176.726 176.870 -0.059 0.000 1.106 119 L CA 0.609 55.422 54.840 -0.044 0.000 0.898 119 L CB 0.328 42.362 42.059 -0.040 0.000 1.188 119 L HN 0.041 nan 8.230 nan 0.000 0.508 120 V N 1.126 120.991 119.914 -0.081 0.000 2.443 120 V HA 0.316 4.437 4.120 0.001 0.000 0.272 120 V C -1.620 174.427 176.094 -0.078 0.000 1.002 120 V CA -0.996 61.246 62.300 -0.097 0.000 0.840 120 V CB 1.181 32.904 31.823 -0.166 0.000 1.042 120 V HN -0.028 nan 8.190 nan 0.000 0.446 121 P HA -0.237 nan 4.420 nan 0.000 0.216 121 P C 1.319 178.609 177.300 -0.017 0.000 1.167 121 P CA 1.796 64.881 63.100 -0.026 0.000 0.933 121 P CB 0.403 32.093 31.700 -0.018 0.000 0.793 122 D N -1.484 118.901 120.400 -0.026 0.000 2.144 122 D HA -0.107 4.534 4.640 0.001 0.000 0.200 122 D C 1.802 178.104 176.300 0.004 0.000 0.978 122 D CA 0.740 54.735 54.000 -0.008 0.000 0.833 122 D CB -0.526 40.267 40.800 -0.012 0.000 0.961 122 D HN 0.064 nan 8.370 nan 0.000 0.470 123 I N 0.145 120.670 120.570 -0.075 0.000 2.361 123 I HA -0.223 3.947 4.170 0.001 0.000 0.251 123 I C 2.248 178.442 176.117 0.128 0.000 1.133 123 I CA 0.927 62.178 61.300 -0.082 0.000 1.413 123 I CB -0.169 37.605 38.000 -0.377 0.000 1.073 123 I HN 0.066 nan 8.210 nan 0.000 0.424 124 A N -0.011 122.841 122.820 0.053 0.000 1.935 124 A HA -0.201 4.120 4.320 0.001 0.000 0.214 124 A C 2.253 179.918 177.584 0.134 0.000 1.178 124 A CA 1.110 53.203 52.037 0.094 0.000 0.640 124 A CB -0.460 18.553 19.000 0.021 0.000 0.825 124 A HN 0.422 nan 8.150 nan 0.000 0.447 125 Q N -0.268 119.582 119.800 0.083 0.000 2.124 125 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 125 Q C 1.834 177.887 176.000 0.089 0.000 0.977 125 Q CA 1.815 57.657 55.803 0.065 0.000 0.850 125 Q CB -0.260 28.501 28.738 0.039 0.000 0.901 125 Q HN 0.706 nan 8.270 nan 0.000 0.429 126 I N -0.472 120.185 120.570 0.145 0.000 2.333 126 I HA -0.218 3.952 4.170 0.001 0.000 0.246 126 I C 1.965 178.215 176.117 0.221 0.000 1.106 126 I CA 0.888 62.293 61.300 0.175 0.000 1.411 126 I CB -0.160 37.975 38.000 0.224 0.000 1.082 126 I HN 0.361 nan 8.210 nan 0.000 0.420 127 Y N 2.141 122.543 120.300 0.170 0.000 2.053 127 Y HA -0.369 4.181 4.550 0.001 0.000 0.277 127 Y C 2.569 178.430 175.900 -0.065 0.000 1.159 127 Y CA 2.452 60.546 58.100 -0.010 0.000 1.125 127 Y CB -0.610 37.724 38.460 -0.211 0.000 0.969 127 Y HN 0.080 nan 8.280 nan 0.000 0.492 128 K N -0.091 120.229 120.400 -0.133 0.000 1.978 128 K HA -0.211 4.110 4.320 0.001 0.000 0.214 128 K C 2.445 178.948 176.600 -0.161 0.000 1.049 128 K CA 2.357 58.512 56.287 -0.220 0.000 0.939 128 K CB -0.538 31.924 32.500 -0.064 0.000 0.721 128 K HN 0.523 nan 8.250 nan 0.000 0.441 129 S N -0.205 115.456 115.700 -0.064 0.000 2.368 129 S HA -0.128 4.343 4.470 0.001 0.000 0.225 129 S C -0.076 174.495 174.600 -0.048 0.000 1.030 129 S CA 1.258 59.431 58.200 -0.045 0.000 0.999 129 S CB -0.094 63.100 63.200 -0.010 0.000 0.844 129 S HN 0.346 nan 8.310 nan 0.000 0.459 130 D N 0.046 120.430 120.400 -0.026 0.000 2.602 130 D HA 0.351 4.991 4.640 0.001 0.000 0.245 130 D C 0.344 176.654 176.300 0.017 0.000 1.325 130 D CA -0.558 53.436 54.000 -0.011 0.000 0.952 130 D CB 1.924 42.736 40.800 0.019 0.000 1.317 130 D HN 0.427 nan 8.370 nan 0.000 0.577 131 K N 0.492 120.871 120.400 -0.035 0.000 2.211 131 K HA 0.082 4.402 4.320 0.001 0.000 0.201 131 K C 1.700 178.348 176.600 0.080 0.000 1.052 131 K CA 0.496 56.789 56.287 0.010 0.000 0.973 131 K CB 0.058 32.490 32.500 -0.113 0.000 0.766 131 K HN 0.216 nan 8.250 nan 0.000 0.466 132 E N 2.714 122.933 120.200 0.032 0.000 2.267 132 E HA -0.155 4.195 4.350 0.001 0.000 0.197 132 E C 1.667 178.291 176.600 0.040 0.000 0.998 132 E CA 1.482 57.901 56.400 0.031 0.000 0.830 132 E CB -0.580 29.127 29.700 0.011 0.000 0.751 132 E HN 0.446 nan 8.360 nan 0.000 0.491 133 K N -1.471 118.962 120.400 0.055 0.000 2.202 133 K HA 0.043 4.364 4.320 0.001 0.000 0.201 133 K C 2.103 178.717 176.600 0.022 0.000 1.051 133 K CA 0.775 57.082 56.287 0.033 0.000 0.977 133 K CB -0.408 32.112 32.500 0.034 0.000 0.792 133 K HN 0.483 nan 8.250 nan 0.000 0.469 134 Y N 4.773 125.053 120.300 -0.033 0.000 2.070 134 Y HA -0.254 4.297 4.550 0.001 0.000 0.280 134 Y C 1.985 177.761 175.900 -0.206 0.000 1.148 134 Y CA 2.280 60.342 58.100 -0.063 0.000 1.125 134 Y CB -0.516 38.022 38.460 0.131 0.000 0.975 134 Y HN 0.215 nan 8.280 nan 0.000 0.492 135 N N 0.475 119.309 118.700 0.223 0.000 2.550 135 N HA -0.111 4.629 4.740 0.001 0.000 0.186 135 N C 1.698 177.164 175.510 -0.073 0.000 1.110 135 N CA 1.206 54.286 53.050 0.050 0.000 0.912 135 N CB -0.499 38.040 38.487 0.087 0.000 0.968 135 N HN 0.492 nan 8.380 nan 0.000 0.448 136 R N -0.030 120.432 120.500 -0.063 0.000 2.240 136 R HA -0.000 4.340 4.340 0.001 0.000 0.203 136 R C 1.470 177.750 176.300 -0.033 0.000 1.011 136 R CA 1.286 57.366 56.100 -0.034 0.000 1.007 136 R CB -1.374 28.924 30.300 -0.002 0.000 0.911 136 R HN 0.556 nan 8.270 nan 0.000 0.468 137 H N -1.773 117.104 119.070 -0.323 0.000 2.855 137 H HA 0.522 5.078 4.556 0.000 0.000 0.259 137 H C 2.089 177.146 175.328 -0.451 0.000 0.972 137 H CA 0.586 56.423 56.048 -0.352 0.000 1.213 137 H CB 0.564 30.024 29.762 -0.504 0.000 1.451 137 H HN 0.375 nan 8.280 nan 0.000 0.484 138 A N 0.749 123.164 122.820 -0.674 0.000 1.969 138 A HA -0.091 4.230 4.320 0.001 0.000 0.218 138 A C 2.202 179.739 177.584 -0.079 0.000 1.169 138 A CA 1.194 52.947 52.037 -0.472 0.000 0.635 138 A CB -0.239 18.442 19.000 -0.531 0.000 0.810 138 A HN 0.393 nan 8.150 nan 0.000 0.445 139 R N -0.268 120.179 120.500 -0.088 0.000 2.073 139 R HA -0.069 4.271 4.340 0.001 0.000 0.229 139 R C 1.923 178.265 176.300 0.069 0.000 1.120 139 R CA 1.408 57.523 56.100 0.026 0.000 0.967 139 R CB -0.314 29.987 30.300 0.000 0.000 0.862 139 R HN 0.631 nan 8.270 nan 0.000 0.436 140 E N -0.549 119.662 120.200 0.018 0.000 2.265 140 E HA -0.196 4.155 4.350 0.001 0.000 0.196 140 E C 1.327 177.957 176.600 0.049 0.000 0.996 140 E CA 0.823 57.229 56.400 0.011 0.000 0.832 140 E CB 0.007 29.698 29.700 -0.015 0.000 0.756 140 E HN 0.405 nan 8.360 nan 0.000 0.491 141 W N 0.513 121.737 121.300 -0.127 0.000 2.576 141 W HA 0.004 4.664 4.660 0.001 0.000 0.275 141 W C 2.316 178.955 176.519 0.200 0.000 1.241 141 W CA 0.854 58.238 57.345 0.065 0.000 1.328 141 W CB -0.317 29.245 29.460 0.170 0.000 1.092 141 W HN -0.061 nan 8.180 nan 0.000 0.586 142 T N 0.376 115.190 114.554 0.433 0.000 2.746 142 T HA -0.246 4.105 4.350 0.001 0.000 0.267 142 T C 1.648 176.459 174.700 0.186 0.000 1.039 142 T CA 1.867 64.217 62.100 0.418 0.000 1.142 142 T CB -0.311 68.801 68.868 0.407 0.000 0.866 142 T HN 0.378 nan 8.240 nan 0.000 0.444 143 Q N 0.480 120.338 119.800 0.097 0.000 2.451 143 Q HA 0.176 4.516 4.340 0.001 0.000 0.206 143 Q C 1.881 177.836 176.000 -0.075 0.000 0.947 143 Q CA 0.732 56.540 55.803 0.008 0.000 0.937 143 Q CB -0.021 28.717 28.738 -0.001 0.000 1.025 143 Q HN 0.333 nan 8.270 nan 0.000 0.511 144 K N -0.732 119.580 120.400 -0.146 0.000 2.360 144 K HA 0.070 4.390 4.320 0.001 0.000 0.196 144 K C -0.069 176.167 176.600 -0.607 0.000 1.049 144 K CA 0.200 56.227 56.287 -0.432 0.000 1.049 144 K CB 0.669 32.771 32.500 -0.663 0.000 0.881 144 K HN 0.161 nan 8.250 nan 0.000 0.542 145 Y N -1.744 118.569 120.300 0.021 0.000 2.666 145 Y HA 0.384 4.935 4.550 0.002 0.000 0.260 145 Y C 0.574 176.515 175.900 0.067 0.000 1.089 145 Y CA -0.237 57.897 58.100 0.056 0.000 1.246 145 Y CB 1.543 40.069 38.460 0.111 0.000 1.353 145 Y HN 0.098 nan 8.280 nan 0.000 0.558 146 A N -0.616 122.268 122.820 0.107 0.000 2.635 146 A HA 0.405 4.726 4.320 0.001 0.000 0.279 146 A C 0.466 177.975 177.584 -0.126 0.000 1.122 146 A CA -0.119 51.832 52.037 -0.145 0.000 0.965 146 A CB 0.096 18.718 19.000 -0.631 0.000 1.221 146 A HN -0.014 nan 8.150 nan 0.000 0.566 147 M N 0.000 119.576 119.600 -0.040 0.000 2.572 147 M HA 0.000 4.481 4.480 0.001 0.000 0.227 147 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 147 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411