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 2iyz_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE XRNPGAVVRH ILSRLQVPS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.613 177.584 0.048 0.000 1.274 2 A CA 0.000 52.095 52.037 0.097 0.000 0.836 2 A CB 0.000 19.114 19.000 0.191 0.000 0.831 3 P HA 0.143 nan 4.420 nan 0.000 0.266 3 P C 0.366 177.696 177.300 0.049 0.000 1.195 3 P CA -0.035 63.081 63.100 0.026 0.000 0.768 3 P CB 0.575 32.305 31.700 0.049 0.000 0.838 4 K N 1.380 121.787 120.400 0.012 0.000 2.217 4 K HA 0.127 4.449 4.320 0.003 0.000 0.202 4 K C 0.702 177.327 176.600 0.041 0.000 1.051 4 K CA 0.982 57.282 56.287 0.022 0.000 0.952 4 K CB -0.085 32.416 32.500 0.002 0.000 0.736 4 K HN 0.550 nan 8.250 nan 0.000 0.453 5 A N 0.561 123.410 122.820 0.048 0.000 2.540 5 A HA 0.491 4.813 4.320 0.003 0.000 0.297 5 A C -1.145 176.470 177.584 0.052 0.000 1.056 5 A CA -0.742 51.326 52.037 0.052 0.000 0.700 5 A CB 1.680 20.704 19.000 0.040 0.000 1.280 5 A HN -0.110 nan 8.150 nan 0.000 0.398 6 V N 3.053 122.993 119.914 0.045 0.000 2.370 6 V HA 0.411 4.533 4.120 0.003 0.000 0.283 6 V C -0.131 175.990 176.094 0.045 0.000 1.023 6 V CA -0.349 61.967 62.300 0.026 0.000 0.857 6 V CB 1.151 32.963 31.823 -0.017 0.000 0.985 6 V HN 0.721 nan 8.190 nan 0.000 0.443 7 L N 6.160 127.409 121.223 0.044 0.000 2.276 7 L HA 0.667 5.008 4.340 0.003 0.000 0.286 7 L C -0.198 176.709 176.870 0.061 0.000 1.061 7 L CA -0.580 54.291 54.840 0.052 0.000 0.807 7 L CB 1.535 43.619 42.059 0.041 0.000 1.177 7 L HN 0.622 nan 8.230 nan 0.000 0.429 8 V N 0.107 120.069 119.914 0.079 0.000 2.735 8 V HA 1.086 5.208 4.120 0.003 0.000 0.310 8 V C -0.114 175.967 176.094 -0.023 0.000 1.061 8 V CA -0.272 62.078 62.300 0.083 0.000 0.913 8 V CB 1.509 33.430 31.823 0.162 0.000 1.005 8 V HN 0.886 nan 8.190 nan 0.000 0.428 9 G N 2.536 111.250 108.800 -0.144 0.000 2.387 9 G HA2 0.452 4.414 3.960 0.003 0.000 0.294 9 G HA3 0.452 4.414 3.960 0.003 0.000 0.294 9 G C -1.288 173.520 174.900 -0.154 0.000 1.509 9 G CA -1.089 43.784 45.100 -0.379 0.000 0.806 9 G HN 0.968 nan 8.290 nan 0.000 0.546 10 L N 1.661 122.813 121.223 -0.119 0.000 2.492 10 L HA 0.223 4.564 4.340 0.003 0.000 0.280 10 L C -1.349 175.568 176.870 0.079 0.000 1.240 10 L CA -1.085 53.792 54.840 0.062 0.000 0.831 10 L CB 0.358 42.420 42.059 0.006 0.000 1.100 10 L HN 0.315 nan 8.230 nan 0.000 0.505 11 P HA -0.036 nan 4.420 nan 0.000 0.264 11 P C 0.627 178.046 177.300 0.199 0.000 1.183 11 P CA 0.834 64.006 63.100 0.120 0.000 0.763 11 P CB 0.631 32.395 31.700 0.106 0.000 0.807 12 G N 2.460 111.334 108.800 0.123 0.000 2.179 12 G HA2 -0.317 3.644 3.960 0.003 0.000 0.260 12 G HA3 -0.317 3.644 3.960 0.003 0.000 0.260 12 G C 1.029 175.974 174.900 0.075 0.000 0.977 12 G CA 0.531 45.689 45.100 0.096 0.000 0.641 12 G HN 0.668 nan 8.290 nan 0.000 0.533 13 S N -0.597 115.147 115.700 0.074 0.000 2.527 13 S HA 0.423 4.895 4.470 0.003 0.000 0.222 13 S C 2.029 176.631 174.600 0.003 0.000 0.985 13 S CA 1.449 59.666 58.200 0.029 0.000 0.921 13 S CB 0.308 63.508 63.200 -0.001 0.000 0.772 13 S HN 2.355 nan 8.310 nan 0.000 0.529 14 G N 1.055 109.863 108.800 0.013 0.000 2.164 14 G HA2 -0.183 3.778 3.960 0.003 0.000 0.154 14 G HA3 -0.183 3.778 3.960 0.003 0.000 0.154 14 G C 0.668 175.575 174.900 0.011 0.000 1.014 14 G CA 0.116 45.220 45.100 0.007 0.000 0.683 14 G HN 0.427 nan 8.290 nan 0.000 0.500 15 K N 1.006 121.416 120.400 0.017 0.000 2.044 15 K HA -0.166 4.155 4.320 0.003 0.000 0.210 15 K C 2.881 179.494 176.600 0.021 0.000 1.049 15 K CA 2.177 58.477 56.287 0.021 0.000 0.927 15 K CB -0.273 32.245 32.500 0.029 0.000 0.713 15 K HN 0.615 nan 8.250 nan 0.000 0.443 16 S N 0.238 115.950 115.700 0.019 0.000 2.387 16 S HA -0.092 4.380 4.470 0.003 0.000 0.226 16 S C 2.107 176.716 174.600 0.015 0.000 1.026 16 S CA 1.436 59.646 58.200 0.017 0.000 0.972 16 S CB -0.508 62.702 63.200 0.015 0.000 0.814 16 S HN 0.164 nan 8.310 nan 0.000 0.477 17 T N 3.444 118.006 114.554 0.013 0.000 2.639 17 T HA 0.053 4.404 4.350 0.003 0.000 0.261 17 T C 1.787 176.495 174.700 0.013 0.000 1.053 17 T CA 1.410 63.516 62.100 0.010 0.000 1.158 17 T CB -0.415 68.457 68.868 0.007 0.000 0.863 17 T HN 0.241 nan 8.240 nan 0.000 0.413 18 I N 1.868 122.445 120.570 0.013 0.000 2.208 18 I HA -0.115 4.056 4.170 0.003 0.000 0.245 18 I C 2.885 179.014 176.117 0.021 0.000 1.097 18 I CA 1.407 62.716 61.300 0.016 0.000 1.363 18 I CB -2.019 35.990 38.000 0.015 0.000 1.051 18 I HN 0.342 nan 8.210 nan 0.000 0.413 19 G N 0.766 109.580 108.800 0.023 0.000 2.446 19 G HA2 -0.317 3.645 3.960 0.003 0.000 0.217 19 G HA3 -0.317 3.645 3.960 0.003 0.000 0.217 19 G C 1.891 176.809 174.900 0.029 0.000 1.168 19 G CA 1.027 46.144 45.100 0.028 0.000 0.771 19 G HN 0.362 nan 8.290 nan 0.000 0.551 20 R N 0.308 120.822 120.500 0.023 0.000 2.080 20 R HA -0.052 4.289 4.340 0.003 0.000 0.236 20 R C 2.707 179.019 176.300 0.021 0.000 1.137 20 R CA 1.549 57.662 56.100 0.022 0.000 0.943 20 R CB -0.329 29.981 30.300 0.016 0.000 0.846 20 R HN 0.297 nan 8.270 nan 0.000 0.431 21 R N 0.049 120.560 120.500 0.018 0.000 2.075 21 R HA -0.115 4.227 4.340 0.003 0.000 0.232 21 R C 2.385 178.696 176.300 0.019 0.000 1.126 21 R CA 1.310 57.420 56.100 0.017 0.000 0.963 21 R CB -0.386 29.923 30.300 0.015 0.000 0.858 21 R HN 0.228 nan 8.270 nan 0.000 0.435 22 L N 0.596 121.831 121.223 0.021 0.000 2.056 22 L HA -0.031 4.311 4.340 0.003 0.000 0.207 22 L C 2.231 179.116 176.870 0.024 0.000 1.078 22 L CA 1.774 56.627 54.840 0.022 0.000 0.749 22 L CB -0.582 41.492 42.059 0.025 0.000 0.901 22 L HN 0.111 nan 8.230 nan 0.000 0.433 23 A N -0.285 122.554 122.820 0.032 0.000 1.859 23 A HA -0.327 3.995 4.320 0.003 0.000 0.217 23 A C 2.432 180.031 177.584 0.026 0.000 1.198 23 A CA 2.290 54.349 52.037 0.037 0.000 0.629 23 A CB -0.777 18.253 19.000 0.051 0.000 0.830 23 A HN 0.478 nan 8.150 nan 0.000 0.446 24 K N -0.505 119.909 120.400 0.023 0.000 2.020 24 K HA -0.171 4.150 4.320 0.003 0.000 0.212 24 K C 2.102 178.710 176.600 0.013 0.000 1.050 24 K CA 1.637 57.934 56.287 0.017 0.000 0.929 24 K CB -0.405 32.104 32.500 0.015 0.000 0.714 24 K HN 0.398 nan 8.250 nan 0.000 0.443 25 A N 0.426 123.254 122.820 0.013 0.000 2.024 25 A HA -0.108 4.213 4.320 0.003 0.000 0.220 25 A C 1.891 179.480 177.584 0.008 0.000 1.164 25 A CA 1.320 53.363 52.037 0.010 0.000 0.643 25 A CB -0.366 18.640 19.000 0.011 0.000 0.806 25 A HN 0.364 nan 8.150 nan 0.000 0.451 26 L N -1.595 119.633 121.223 0.009 0.000 2.607 26 L HA 0.238 4.580 4.340 0.003 0.000 0.228 26 L C 1.480 178.352 176.870 0.002 0.000 1.123 26 L CA 0.429 55.272 54.840 0.005 0.000 0.890 26 L CB 0.037 42.099 42.059 0.005 0.000 1.103 26 L HN 0.549 nan 8.230 nan 0.000 0.468 27 G N 1.279 110.082 108.800 0.006 0.000 2.198 27 G HA2 -0.230 3.732 3.960 0.003 0.000 0.257 27 G HA3 -0.230 3.732 3.960 0.003 0.000 0.257 27 G C 0.057 174.959 174.900 0.003 0.000 1.042 27 G CA 0.390 45.493 45.100 0.004 0.000 0.791 27 G HN 0.292 nan 8.290 nan 0.000 0.502 28 V N -3.283 116.636 119.914 0.007 0.000 3.158 28 V HA 1.033 5.154 4.120 0.003 0.000 0.311 28 V C 0.785 176.900 176.094 0.035 0.000 1.181 28 V CA -0.466 61.836 62.300 0.004 0.000 1.054 28 V CB 1.605 33.415 31.823 -0.022 0.000 1.085 28 V HN 1.331 nan 8.190 nan 0.000 0.446 29 G N 0.288 109.123 108.800 0.058 0.000 2.420 29 G HA2 0.555 4.516 3.960 0.003 0.000 0.284 29 G HA3 0.555 4.516 3.960 0.003 0.000 0.284 29 G C -1.030 174.003 174.900 0.223 0.000 1.177 29 G CA -0.519 44.662 45.100 0.134 0.000 0.841 29 G HN 1.014 nan 8.290 nan 0.000 0.527 30 L N 1.823 123.129 121.223 0.139 0.000 2.276 30 L HA 0.663 5.004 4.340 0.003 0.000 0.286 30 L C -0.741 176.102 176.870 -0.045 0.000 1.061 30 L CA -0.822 54.073 54.840 0.091 0.000 0.807 30 L CB 1.443 43.528 42.059 0.044 0.000 1.177 30 L HN 0.354 nan 8.230 nan 0.000 0.429 31 L N 5.204 126.276 121.223 -0.251 0.000 2.356 31 L HA 0.543 4.885 4.340 0.003 0.000 0.277 31 L C -1.198 175.556 176.870 -0.194 0.000 0.996 31 L CA -0.212 54.408 54.840 -0.367 0.000 0.822 31 L CB 1.504 43.069 42.059 -0.824 0.000 1.256 31 L HN 0.685 nan 8.230 nan 0.000 0.413 32 D N 2.015 122.351 120.400 -0.106 0.000 2.280 32 D HA 0.231 4.872 4.640 0.003 0.000 0.236 32 D C 1.036 177.312 176.300 -0.039 0.000 1.082 32 D CA 0.208 54.179 54.000 -0.047 0.000 0.834 32 D CB 1.800 42.592 40.800 -0.013 0.000 1.100 32 D HN 0.737 nan 8.370 nan 0.000 0.486 33 T N 0.786 115.326 114.554 -0.024 0.000 2.881 33 T HA -0.162 4.189 4.350 0.003 0.000 0.270 33 T C 1.120 175.831 174.700 0.020 0.000 1.068 33 T CA 0.885 62.974 62.100 -0.018 0.000 1.131 33 T CB -0.026 68.831 68.868 -0.018 0.000 0.871 33 T HN 0.263 nan 8.240 nan 0.000 0.479 34 D N 1.124 121.561 120.400 0.062 0.000 2.117 34 D HA -0.035 4.606 4.640 0.003 0.000 0.197 34 D C 2.266 178.612 176.300 0.077 0.000 0.987 34 D CA 0.701 54.769 54.000 0.114 0.000 0.829 34 D CB -0.425 40.448 40.800 0.123 0.000 0.961 34 D HN 0.323 nan 8.370 nan 0.000 0.460 35 V N 1.074 121.010 119.914 0.037 0.000 2.427 35 V HA -0.171 3.951 4.120 0.003 0.000 0.248 35 V C 2.452 178.554 176.094 0.013 0.000 1.051 35 V CA 1.615 63.928 62.300 0.022 0.000 1.048 35 V CB -0.667 31.158 31.823 0.003 0.000 0.666 35 V HN 0.174 nan 8.190 nan 0.000 0.456 36 A N -0.132 122.686 122.820 -0.004 0.000 1.933 36 A HA -0.146 4.176 4.320 0.003 0.000 0.218 36 A C 2.172 179.755 177.584 -0.001 0.000 1.175 36 A CA 1.662 53.691 52.037 -0.013 0.000 0.628 36 A CB -0.496 18.483 19.000 -0.036 0.000 0.814 36 A HN 0.506 nan 8.150 nan 0.000 0.444 37 I N -0.427 120.150 120.570 0.012 0.000 2.179 37 I HA -0.264 3.907 4.170 0.003 0.000 0.242 37 I C 2.530 178.677 176.117 0.050 0.000 1.088 37 I CA 1.610 62.924 61.300 0.023 0.000 1.357 37 I CB -0.411 37.619 38.000 0.050 0.000 1.051 37 I HN 0.419 nan 8.210 nan 0.000 0.409 38 E N 0.202 120.442 120.200 0.067 0.000 2.077 38 E HA -0.285 4.066 4.350 0.003 0.000 0.193 38 E C 2.158 178.780 176.600 0.036 0.000 0.989 38 E CA 1.054 57.490 56.400 0.061 0.000 0.800 38 E CB -0.196 29.540 29.700 0.060 0.000 0.746 38 E HN 0.424 nan 8.360 nan 0.000 0.452 39 Q N 1.406 121.220 119.800 0.024 0.000 2.020 39 Q HA -0.187 4.155 4.340 0.003 0.000 0.202 39 Q C 2.031 178.038 176.000 0.012 0.000 0.982 39 Q CA 1.595 57.407 55.803 0.014 0.000 0.838 39 Q CB -0.064 28.678 28.738 0.006 0.000 0.899 39 Q HN 0.222 nan 8.270 nan 0.000 0.423 40 R N -0.311 120.194 120.500 0.008 0.000 2.090 40 R HA -0.053 4.289 4.340 0.003 0.000 0.228 40 R C 2.401 178.706 176.300 0.007 0.000 1.110 40 R CA 1.712 57.814 56.100 0.003 0.000 0.973 40 R CB -0.240 30.056 30.300 -0.007 0.000 0.869 40 R HN 0.477 nan 8.270 nan 0.000 0.440 41 T N -3.421 111.143 114.554 0.016 0.000 3.054 41 T HA 0.113 4.465 4.350 0.003 0.000 0.259 41 T C 1.504 176.218 174.700 0.024 0.000 1.092 41 T CA 0.689 62.802 62.100 0.021 0.000 1.121 41 T CB 0.409 69.298 68.868 0.036 0.000 0.912 41 T HN 0.378 nan 8.240 nan 0.000 0.489 42 G N 1.669 110.484 108.800 0.025 0.000 2.153 42 G HA2 -0.257 3.705 3.960 0.003 0.000 0.252 42 G HA3 -0.257 3.705 3.960 0.003 0.000 0.252 42 G C 0.042 174.960 174.900 0.031 0.000 0.994 42 G CA 0.179 45.293 45.100 0.024 0.000 0.698 42 G HN 0.755 nan 8.290 nan 0.000 0.521 43 R N -0.093 120.433 120.500 0.043 0.000 2.750 43 R HA 0.633 4.975 4.340 0.003 0.000 0.281 43 R C 0.481 176.821 176.300 0.068 0.000 0.972 43 R CA -0.108 56.023 56.100 0.052 0.000 0.912 43 R CB 1.578 31.913 30.300 0.059 0.000 1.187 43 R HN 0.446 nan 8.270 nan 0.000 0.464 44 S N 1.966 117.703 115.700 0.060 0.000 2.572 44 S HA 0.096 4.568 4.470 0.003 0.000 0.279 44 S C 1.521 176.178 174.600 0.096 0.000 1.341 44 S CA -0.678 57.559 58.200 0.063 0.000 1.043 44 S CB 0.507 63.730 63.200 0.039 0.000 0.887 44 S HN 0.491 nan 8.310 nan 0.000 0.516 45 I N 2.084 122.715 120.570 0.102 0.000 2.208 45 I HA -0.189 3.983 4.170 0.003 0.000 0.245 45 I C 2.837 179.010 176.117 0.093 0.000 1.097 45 I CA 1.853 63.229 61.300 0.127 0.000 1.363 45 I CB -2.360 35.674 38.000 0.057 0.000 1.051 45 I HN 0.890 nan 8.210 nan 0.000 0.413 46 A N 0.666 123.495 122.820 0.016 0.000 1.908 46 A HA -0.294 4.027 4.320 0.003 0.000 0.218 46 A C 2.147 179.772 177.584 0.067 0.000 1.181 46 A CA 2.313 54.345 52.037 -0.008 0.000 0.627 46 A CB -0.888 18.086 19.000 -0.043 0.000 0.818 46 A HN 0.446 nan 8.150 nan 0.000 0.445 47 D N -0.324 120.115 120.400 0.066 0.000 2.144 47 D HA -0.104 4.537 4.640 0.003 0.000 0.200 47 D C 1.716 178.070 176.300 0.091 0.000 0.978 47 D CA 1.282 55.322 54.000 0.068 0.000 0.833 47 D CB -0.223 40.608 40.800 0.052 0.000 0.961 47 D HN 0.509 nan 8.370 nan 0.000 0.470 48 I N -0.555 120.088 120.570 0.121 0.000 2.179 48 I HA -0.241 3.930 4.170 0.003 0.000 0.242 48 I C 1.876 178.033 176.117 0.067 0.000 1.088 48 I CA 0.709 62.076 61.300 0.113 0.000 1.357 48 I CB -0.364 37.757 38.000 0.203 0.000 1.051 48 I HN 0.018 nan 8.210 nan 0.000 0.409 49 F N 1.087 120.998 119.950 -0.064 0.000 2.069 49 F HA -0.262 4.267 4.527 0.002 0.000 0.298 49 F C 2.644 178.420 175.800 -0.041 0.000 1.113 49 F CA 1.823 59.771 58.000 -0.088 0.000 1.214 49 F CB -0.687 38.211 39.000 -0.171 0.000 0.978 49 F HN 0.004 nan 8.300 nan 0.000 0.474 50 A N -0.441 122.484 122.820 0.174 0.000 1.877 50 A HA -0.185 4.136 4.320 0.003 0.000 0.216 50 A C 2.217 179.837 177.584 0.060 0.000 1.186 50 A CA 2.527 54.621 52.037 0.094 0.000 0.620 50 A CB -1.303 17.733 19.000 0.059 0.000 0.822 50 A HN 0.448 nan 8.150 nan 0.000 0.443 51 T N -3.160 111.425 114.554 0.051 0.000 2.925 51 T HA 0.012 4.364 4.350 0.003 0.000 0.245 51 T C 1.230 175.942 174.700 0.020 0.000 1.025 51 T CA 1.154 63.273 62.100 0.032 0.000 1.149 51 T CB -0.355 68.530 68.868 0.030 0.000 0.866 51 T HN 0.250 nan 8.240 nan 0.000 0.437 52 D N 1.524 121.933 120.400 0.016 0.000 2.305 52 D HA 0.368 5.010 4.640 0.003 0.000 0.206 52 D C 1.261 177.544 176.300 -0.028 0.000 0.974 52 D CA 1.172 55.170 54.000 -0.003 0.000 0.871 52 D CB -0.188 40.612 40.800 -0.001 0.000 0.947 52 D HN 0.789 nan 8.370 nan 0.000 0.516 53 G N 0.943 109.714 108.800 -0.048 0.000 2.690 53 G HA2 -0.241 3.721 3.960 0.003 0.000 0.686 53 G HA3 -0.241 3.721 3.960 0.003 0.000 0.686 53 G C 0.462 175.219 174.900 -0.238 0.000 1.277 53 G CA -0.070 44.977 45.100 -0.089 0.000 0.799 53 G HN 0.078 nan 8.290 nan 0.000 0.613 54 E N -0.236 119.783 120.200 -0.301 0.000 2.097 54 E HA -0.237 4.115 4.350 0.003 0.000 0.196 54 E C 2.331 178.817 176.600 -0.191 0.000 1.000 54 E CA 1.909 58.032 56.400 -0.462 0.000 0.804 54 E CB -0.015 29.589 29.700 -0.161 0.000 0.740 54 E HN 0.452 nan 8.360 nan 0.000 0.454 55 Q N 0.338 120.078 119.800 -0.101 0.000 2.119 55 Q HA -0.122 4.219 4.340 0.003 0.000 0.201 55 Q C 1.867 177.828 176.000 -0.064 0.000 0.972 55 Q CA 1.015 56.782 55.803 -0.059 0.000 0.847 55 Q CB -0.168 28.546 28.738 -0.040 0.000 0.903 55 Q HN 0.389 nan 8.270 nan 0.000 0.433 56 E N -0.545 119.616 120.200 -0.065 0.000 2.106 56 E HA -0.150 4.202 4.350 0.003 0.000 0.192 56 E C 1.748 178.305 176.600 -0.072 0.000 0.984 56 E CA 0.444 56.809 56.400 -0.059 0.000 0.806 56 E CB -0.095 29.581 29.700 -0.040 0.000 0.750 56 E HN 0.255 nan 8.360 nan 0.000 0.458 57 F N 2.021 121.831 119.950 -0.234 0.000 2.091 57 F HA -0.234 4.295 4.527 0.003 0.000 0.299 57 F C 2.240 177.948 175.800 -0.154 0.000 1.103 57 F CA 1.527 59.378 58.000 -0.248 0.000 1.228 57 F CB -0.004 38.674 39.000 -0.537 0.000 0.984 57 F HN -0.083 nan 8.300 nan 0.000 0.477 58 R N 0.569 120.956 120.500 -0.187 0.000 2.092 58 R HA -0.059 4.282 4.340 0.003 0.000 0.231 58 R C 2.314 178.480 176.300 -0.224 0.000 1.119 58 R CA 1.378 57.359 56.100 -0.200 0.000 0.970 58 R CB -0.843 29.430 30.300 -0.044 0.000 0.864 58 R HN 0.388 nan 8.270 nan 0.000 0.440 59 R N 0.227 120.624 120.500 -0.170 0.000 2.075 59 R HA 0.014 4.355 4.340 0.003 0.000 0.232 59 R C 2.438 178.637 176.300 -0.168 0.000 1.126 59 R CA 1.133 57.151 56.100 -0.136 0.000 0.963 59 R CB -0.425 29.819 30.300 -0.093 0.000 0.858 59 R HN 0.170 nan 8.270 nan 0.000 0.435 60 I N 0.875 121.313 120.570 -0.221 0.000 2.179 60 I HA -0.282 3.889 4.170 0.003 0.000 0.242 60 I C 2.679 178.629 176.117 -0.278 0.000 1.088 60 I CA 1.415 62.582 61.300 -0.222 0.000 1.357 60 I CB -0.326 37.536 38.000 -0.229 0.000 1.051 60 I HN 0.266 nan 8.210 nan 0.000 0.409 61 E N 1.064 120.987 120.200 -0.461 0.000 2.077 61 E HA -0.311 4.041 4.350 0.003 0.000 0.193 61 E C 2.126 178.594 176.600 -0.220 0.000 0.989 61 E CA 1.572 57.715 56.400 -0.429 0.000 0.800 61 E CB -0.035 29.280 29.700 -0.642 0.000 0.746 61 E HN 0.504 nan 8.360 nan 0.000 0.452 62 E N 0.083 120.173 120.200 -0.184 0.000 2.072 62 E HA -0.214 4.138 4.350 0.003 0.000 0.191 62 E C 1.550 178.097 176.600 -0.089 0.000 0.985 62 E CA 1.520 57.853 56.400 -0.112 0.000 0.801 62 E CB 0.048 29.693 29.700 -0.092 0.000 0.750 62 E HN 0.262 nan 8.360 nan 0.000 0.452 63 D N 0.083 120.425 120.400 -0.096 0.000 2.097 63 D HA -0.140 4.502 4.640 0.003 0.000 0.195 63 D C 2.073 178.335 176.300 -0.065 0.000 0.989 63 D CA 1.037 54.995 54.000 -0.070 0.000 0.827 63 D CB -0.228 40.531 40.800 -0.068 0.000 0.966 63 D HN 0.116 nan 8.370 nan 0.000 0.456 64 V N 0.693 120.556 119.914 -0.085 0.000 2.358 64 V HA -0.188 3.934 4.120 0.003 0.000 0.246 64 V C 2.660 178.719 176.094 -0.059 0.000 1.047 64 V CA 0.898 63.157 62.300 -0.069 0.000 1.035 64 V CB -0.385 31.389 31.823 -0.082 0.000 0.658 64 V HN 0.048 nan 8.190 nan 0.000 0.452 65 V N -0.029 119.844 119.914 -0.067 0.000 2.287 65 V HA -0.311 3.810 4.120 0.003 0.000 0.248 65 V C 2.604 178.671 176.094 -0.045 0.000 1.053 65 V CA 2.295 64.561 62.300 -0.056 0.000 1.027 65 V CB -0.772 31.018 31.823 -0.056 0.000 0.646 65 V HN 0.476 nan 8.190 nan 0.000 0.447 66 R N -0.178 120.300 120.500 -0.036 0.000 2.081 66 R HA -0.137 4.205 4.340 0.003 0.000 0.235 66 R C 2.436 178.733 176.300 -0.004 0.000 1.131 66 R CA 1.514 57.605 56.100 -0.015 0.000 0.960 66 R CB -0.610 29.682 30.300 -0.014 0.000 0.856 66 R HN 0.556 nan 8.270 nan 0.000 0.436 67 A N 1.212 124.025 122.820 -0.011 0.000 1.877 67 A HA -0.113 4.208 4.320 0.003 0.000 0.216 67 A C 2.386 179.977 177.584 0.012 0.000 1.186 67 A CA 1.672 53.709 52.037 0.000 0.000 0.620 67 A CB -0.749 18.246 19.000 -0.008 0.000 0.822 67 A HN 0.400 nan 8.150 nan 0.000 0.443 68 A N -0.264 122.555 122.820 -0.001 0.000 1.940 68 A HA -0.089 4.233 4.320 0.003 0.000 0.219 68 A C 2.128 179.733 177.584 0.034 0.000 1.176 68 A CA 1.558 53.605 52.037 0.016 0.000 0.631 68 A CB -0.668 18.316 19.000 -0.027 0.000 0.814 68 A HN 0.488 nan 8.150 nan 0.000 0.446 69 L N -1.242 119.972 121.223 -0.015 0.000 2.191 69 L HA -0.195 4.147 4.340 0.003 0.000 0.212 69 L C 2.883 179.795 176.870 0.070 0.000 1.103 69 L CA 0.993 55.804 54.840 -0.047 0.000 0.769 69 L CB -0.345 41.656 42.059 -0.097 0.000 0.908 69 L HN 0.481 nan 8.230 nan 0.000 0.438 70 A N -0.915 121.944 122.820 0.064 0.000 1.956 70 A HA -0.064 4.258 4.320 0.003 0.000 0.212 70 A C 1.725 179.343 177.584 0.058 0.000 1.188 70 A CA 0.917 52.995 52.037 0.068 0.000 0.675 70 A CB -0.040 18.989 19.000 0.048 0.000 0.845 70 A HN 0.271 nan 8.150 nan 0.000 0.455 71 D N -1.482 118.954 120.400 0.061 0.000 2.355 71 D HA 0.105 4.747 4.640 0.003 0.000 0.206 71 D C 0.170 176.525 176.300 0.091 0.000 1.010 71 D CA 0.451 54.488 54.000 0.062 0.000 0.875 71 D CB -0.138 40.696 40.800 0.057 0.000 0.966 71 D HN 0.532 nan 8.370 nan 0.000 0.512 72 H N 1.148 120.221 119.070 0.005 0.000 2.517 72 H HA 0.192 4.750 4.556 0.002 0.000 0.317 72 H C 0.033 175.367 175.328 0.011 0.000 1.080 72 H CA -0.084 55.966 56.048 0.003 0.000 1.301 72 H CB 0.849 30.607 29.762 -0.007 0.000 1.425 72 H HN -0.299 nan 8.280 nan 0.000 0.471 73 D N 2.961 123.057 120.400 -0.506 0.000 2.363 73 D HA 0.143 4.784 4.640 0.003 0.000 0.214 73 D C 1.081 177.121 176.300 -0.432 0.000 1.093 73 D CA 0.400 54.199 54.000 -0.336 0.000 0.837 73 D CB 0.809 41.505 40.800 -0.173 0.000 0.948 73 D HN 0.750 nan 8.370 nan 0.000 0.507 74 G N -0.063 108.184 108.800 -0.921 0.000 3.134 74 G HA2 0.403 4.365 3.960 0.003 0.000 0.158 74 G HA3 0.403 4.365 3.960 0.003 0.000 0.158 74 G C -0.417 174.457 174.900 -0.044 0.000 1.334 74 G CA -0.217 44.654 45.100 -0.381 0.000 1.001 74 G HN -0.012 nan 8.290 nan 0.000 0.600 75 V N 0.864 120.887 119.914 0.182 0.000 2.407 75 V HA 0.447 4.569 4.120 0.003 0.000 0.278 75 V C -0.548 175.693 176.094 0.245 0.000 1.037 75 V CA -0.417 61.984 62.300 0.169 0.000 0.900 75 V CB 1.025 32.908 31.823 0.101 0.000 0.983 75 V HN 0.456 nan 8.190 nan 0.000 0.459 76 L N 5.838 127.159 121.223 0.164 0.000 2.313 76 L HA 0.712 5.054 4.340 0.003 0.000 0.283 76 L C 0.256 177.140 176.870 0.023 0.000 1.013 76 L CA 0.269 55.148 54.840 0.064 0.000 0.816 76 L CB 1.944 44.049 42.059 0.075 0.000 1.236 76 L HN 0.767 nan 8.230 nan 0.000 0.419 77 S N 5.612 121.310 115.700 -0.004 0.000 2.472 77 S HA 0.749 5.220 4.470 0.003 0.000 0.303 77 S C -0.575 174.033 174.600 0.014 0.000 1.099 77 S CA -0.877 57.331 58.200 0.014 0.000 1.077 77 S CB 1.072 64.283 63.200 0.018 0.000 1.031 77 S HN 0.590 nan 8.310 nan 0.000 0.487 78 L N 2.660 123.904 121.223 0.034 0.000 2.334 78 L HA 0.602 4.944 4.340 0.003 0.000 0.275 78 L C 1.196 178.114 176.870 0.080 0.000 1.036 78 L CA -1.036 53.833 54.840 0.047 0.000 0.807 78 L CB 1.099 43.189 42.059 0.051 0.000 1.231 78 L HN 0.985 nan 8.230 nan 0.000 0.438 79 G N 0.541 109.400 108.800 0.100 0.000 2.554 79 G HA2 0.226 4.188 3.960 0.003 0.000 0.238 79 G HA3 0.226 4.188 3.960 0.003 0.000 0.238 79 G C 1.021 176.015 174.900 0.156 0.000 1.259 79 G CA 0.132 45.316 45.100 0.140 0.000 0.843 79 G HN 0.903 nan 8.290 nan 0.000 0.582 80 G N 0.456 109.349 108.800 0.155 0.000 2.462 80 G HA2 0.014 3.976 3.960 0.003 0.000 0.220 80 G HA3 0.014 3.976 3.960 0.003 0.000 0.220 80 G C 1.431 176.446 174.900 0.192 0.000 1.121 80 G CA 1.225 46.437 45.100 0.186 0.000 0.758 80 G HN 0.990 nan 8.290 nan 0.000 0.559 81 G N -0.092 108.804 108.800 0.161 0.000 3.088 81 G HA2 0.358 4.319 3.960 0.003 0.000 0.217 81 G HA3 0.358 4.319 3.960 0.003 0.000 0.217 81 G C 1.653 176.607 174.900 0.090 0.000 1.159 81 G CA 1.036 46.206 45.100 0.117 0.000 0.760 81 G HN 0.503 nan 8.290 nan 0.000 0.550 82 A N 0.948 123.829 122.820 0.102 0.000 1.978 82 A HA -0.015 4.306 4.320 0.003 0.000 0.220 82 A C 2.564 180.147 177.584 -0.002 0.000 1.170 82 A CA 2.006 54.072 52.037 0.049 0.000 0.636 82 A CB -0.573 18.455 19.000 0.047 0.000 0.810 82 A HN 0.866 nan 8.150 nan 0.000 0.448 83 V N -1.651 118.246 119.914 -0.028 0.000 2.913 83 V HA -0.132 3.989 4.120 0.003 0.000 0.260 83 V C 2.196 178.215 176.094 -0.124 0.000 1.098 83 V CA 2.146 64.388 62.300 -0.097 0.000 1.121 83 V CB -2.055 29.650 31.823 -0.197 0.000 0.714 83 V HN 0.671 nan 8.190 nan 0.000 0.487 84 T N -1.989 112.504 114.554 -0.103 0.000 3.051 84 T HA 0.009 4.360 4.350 0.003 0.000 0.269 84 T C 1.005 175.673 174.700 -0.054 0.000 1.127 84 T CA 0.974 63.024 62.100 -0.083 0.000 1.107 84 T CB -0.566 68.274 68.868 -0.047 0.000 0.898 84 T HN 0.500 nan 8.240 nan 0.000 0.517 85 S N 3.193 118.866 115.700 -0.045 0.000 2.452 85 S HA 0.338 4.810 4.470 0.003 0.000 0.284 85 S C -1.657 172.919 174.600 -0.041 0.000 1.171 85 S CA -1.258 56.918 58.200 -0.040 0.000 1.064 85 S CB 1.623 64.798 63.200 -0.042 0.000 0.967 85 S HN 0.164 nan 8.310 nan 0.000 0.484 86 P HA -0.111 nan 4.420 nan 0.000 0.215 86 P C 1.657 178.942 177.300 -0.025 0.000 1.157 86 P CA 1.042 64.123 63.100 -0.032 0.000 0.874 86 P CB -0.044 31.639 31.700 -0.027 0.000 0.790 87 G N -0.754 108.031 108.800 -0.025 0.000 2.470 87 G HA2 -0.190 3.772 3.960 0.003 0.000 0.220 87 G HA3 -0.190 3.772 3.960 0.003 0.000 0.220 87 G C 1.583 176.473 174.900 -0.018 0.000 1.121 87 G CA 0.458 45.546 45.100 -0.020 0.000 0.766 87 G HN 0.179 nan 8.290 nan 0.000 0.553 88 V N 0.618 120.517 119.914 -0.025 0.000 2.323 88 V HA -0.122 3.999 4.120 0.003 0.000 0.244 88 V C 2.915 179.004 176.094 -0.008 0.000 1.041 88 V CA 1.719 64.006 62.300 -0.021 0.000 1.025 88 V CB -0.395 31.411 31.823 -0.029 0.000 0.656 88 V HN 0.331 nan 8.190 nan 0.000 0.451 89 R N 0.420 120.911 120.500 -0.015 0.000 2.091 89 R HA -0.144 4.198 4.340 0.003 0.000 0.238 89 R C 2.433 178.738 176.300 0.009 0.000 1.136 89 R CA 1.528 57.623 56.100 -0.008 0.000 0.959 89 R CB -0.701 29.583 30.300 -0.027 0.000 0.856 89 R HN 0.526 nan 8.270 nan 0.000 0.437 90 A N 1.594 124.417 122.820 0.005 0.000 1.877 90 A HA -0.115 4.206 4.320 0.003 0.000 0.216 90 A C 2.411 180.015 177.584 0.033 0.000 1.186 90 A CA 1.760 53.805 52.037 0.012 0.000 0.620 90 A CB -0.633 18.368 19.000 0.003 0.000 0.822 90 A HN 0.400 nan 8.150 nan 0.000 0.443 91 A N -0.660 122.182 122.820 0.037 0.000 2.067 91 A HA 0.083 4.404 4.320 0.003 0.000 0.219 91 A C 2.043 179.717 177.584 0.150 0.000 1.158 91 A CA 1.210 53.289 52.037 0.070 0.000 0.661 91 A CB -0.498 18.528 19.000 0.043 0.000 0.801 91 A HN 0.474 nan 8.150 nan 0.000 0.452 92 L N -0.489 120.807 121.223 0.121 0.000 2.291 92 L HA 0.015 4.357 4.340 0.003 0.000 0.214 92 L C 1.625 178.631 176.870 0.227 0.000 1.120 92 L CA 0.087 55.038 54.840 0.186 0.000 0.799 92 L CB -0.562 41.544 42.059 0.080 0.000 0.925 92 L HN 0.398 nan 8.230 nan 0.000 0.446 93 A N 0.279 123.168 122.820 0.116 0.000 2.566 93 A HA 0.326 4.647 4.320 0.003 0.000 0.245 93 A C 1.376 178.955 177.584 -0.009 0.000 1.056 93 A CA 0.851 52.919 52.037 0.051 0.000 0.757 93 A CB -0.362 18.652 19.000 0.023 0.000 0.979 93 A HN 0.590 nan 8.150 nan 0.000 0.508 94 G N 1.720 110.497 108.800 -0.038 0.000 2.232 94 G HA2 -0.177 3.784 3.960 0.003 0.000 0.226 94 G HA3 -0.177 3.784 3.960 0.003 0.000 0.226 94 G C 0.325 175.118 174.900 -0.178 0.000 0.996 94 G CA 0.309 45.333 45.100 -0.127 0.000 0.626 94 G HN 0.983 nan 8.290 nan 0.000 0.509 95 H N 0.700 119.777 119.070 0.013 0.000 2.509 95 H HA 0.474 5.031 4.556 0.002 0.000 0.359 95 H C 0.056 175.395 175.328 0.019 0.000 1.253 95 H CA 0.742 56.800 56.048 0.016 0.000 1.373 95 H CB 0.816 30.591 29.762 0.022 0.000 1.555 95 H HN 0.089 nan 8.280 nan 0.000 0.586 96 T N 2.438 117.095 114.554 0.171 0.000 2.723 96 T HA 0.262 4.613 4.350 0.003 0.000 0.297 96 T C -0.033 174.730 174.700 0.105 0.000 0.925 96 T CA -0.453 61.709 62.100 0.103 0.000 1.030 96 T CB -0.177 68.735 68.868 0.073 0.000 0.905 96 T HN 0.175 nan 8.240 nan 0.000 0.502 97 V N 5.036 125.005 119.914 0.092 0.000 2.409 97 V HA 0.318 4.439 4.120 0.003 0.000 0.290 97 V C -0.129 176.022 176.094 0.095 0.000 1.017 97 V CA -0.871 61.484 62.300 0.091 0.000 0.841 97 V CB 1.825 33.705 31.823 0.095 0.000 1.003 97 V HN 0.658 nan 8.190 nan 0.000 0.426 98 V N 5.548 125.516 119.914 0.089 0.000 2.318 98 V HA 0.266 4.388 4.120 0.003 0.000 0.271 98 V C -0.440 175.741 176.094 0.145 0.000 1.030 98 V CA -0.689 61.668 62.300 0.095 0.000 0.844 98 V CB 0.904 32.762 31.823 0.057 0.000 1.015 98 V HN 0.746 nan 8.190 nan 0.000 0.460 99 Y N 6.647 126.948 120.300 0.001 0.000 2.486 99 Y HA 0.456 5.008 4.550 0.002 0.000 0.348 99 Y C -0.124 175.738 175.900 -0.062 0.000 1.000 99 Y CA -1.518 56.556 58.100 -0.044 0.000 1.253 99 Y CB 0.565 39.022 38.460 -0.004 0.000 1.140 99 Y HN 0.527 nan 8.280 nan 0.000 0.526 100 L N 7.224 128.425 121.223 -0.036 0.000 2.283 100 L HA 0.295 4.637 4.340 0.003 0.000 0.287 100 L C 0.105 176.727 176.870 -0.413 0.000 1.073 100 L CA -0.135 54.590 54.840 -0.193 0.000 0.822 100 L CB 0.399 42.414 42.059 -0.074 0.000 1.186 100 L HN 0.534 nan 8.230 nan 0.000 0.436 101 E N 4.287 124.151 120.200 -0.560 0.000 2.249 101 E HA 0.583 4.935 4.350 0.003 0.000 0.280 101 E C -0.770 175.702 176.600 -0.212 0.000 1.016 101 E CA -0.464 55.606 56.400 -0.550 0.000 0.830 101 E CB 2.783 32.143 29.700 -0.566 0.000 1.081 101 E HN 0.447 nan 8.360 nan 0.000 0.395 102 I N 1.417 121.933 120.570 -0.090 0.000 2.802 102 I HA 0.191 4.363 4.170 0.003 0.000 0.298 102 I C -0.335 175.817 176.117 0.058 0.000 1.176 102 I CA -0.553 60.744 61.300 -0.004 0.000 1.025 102 I CB 1.922 39.949 38.000 0.046 0.000 1.243 102 I HN 0.645 nan 8.210 nan 0.000 0.424 103 S N 5.027 120.749 115.700 0.036 0.000 2.614 103 S HA 0.441 4.913 4.470 0.003 0.000 0.265 103 S C 1.130 175.780 174.600 0.083 0.000 1.303 103 S CA 0.083 58.318 58.200 0.058 0.000 1.000 103 S CB 1.670 64.880 63.200 0.016 0.000 0.935 103 S HN 0.816 nan 8.310 nan 0.000 0.551 104 A N 2.073 124.961 122.820 0.113 0.000 1.865 104 A HA 0.053 4.375 4.320 0.003 0.000 0.217 104 A C 2.455 179.948 177.584 -0.152 0.000 1.191 104 A CA 2.161 54.259 52.037 0.100 0.000 0.623 104 A CB -1.808 17.275 19.000 0.139 0.000 0.826 104 A HN 1.450 nan 8.150 nan 0.000 0.444 105 A N -0.904 121.866 122.820 -0.083 0.000 1.933 105 A HA -0.151 4.170 4.320 0.003 0.000 0.218 105 A C 2.008 179.506 177.584 -0.143 0.000 1.175 105 A CA 2.259 54.232 52.037 -0.106 0.000 0.628 105 A CB -0.423 18.544 19.000 -0.055 0.000 0.814 105 A HN 0.536 nan 8.150 nan 0.000 0.444 106 E N -0.228 119.898 120.200 -0.122 0.000 2.112 106 E HA 0.051 4.402 4.350 0.003 0.000 0.190 106 E C 2.022 178.518 176.600 -0.172 0.000 0.979 106 E CA 1.196 57.528 56.400 -0.114 0.000 0.814 106 E CB -0.749 28.911 29.700 -0.067 0.000 0.762 106 E HN 0.378 nan 8.360 nan 0.000 0.460 107 G N 0.375 109.022 108.800 -0.255 0.000 2.459 107 G HA2 -0.246 3.715 3.960 0.003 0.000 0.217 107 G HA3 -0.246 3.715 3.960 0.003 0.000 0.217 107 G C 1.736 176.233 174.900 -0.671 0.000 1.183 107 G CA 1.168 46.018 45.100 -0.417 0.000 0.776 107 G HN 0.242 nan 8.290 nan 0.000 0.552 108 V N 0.898 120.293 119.914 -0.865 0.000 2.250 108 V HA -0.276 3.846 4.120 0.003 0.000 0.250 108 V C 2.820 178.768 176.094 -0.243 0.000 1.060 108 V CA 2.527 64.527 62.300 -0.501 0.000 1.030 108 V CB -0.530 31.095 31.823 -0.331 0.000 0.643 108 V HN 0.443 nan 8.190 nan 0.000 0.445 109 R N -0.272 120.112 120.500 -0.194 0.000 2.096 109 R HA -0.145 4.196 4.340 0.003 0.000 0.235 109 R C 2.440 178.685 176.300 -0.091 0.000 1.127 109 R CA 1.622 57.653 56.100 -0.115 0.000 0.968 109 R CB -0.199 30.044 30.300 -0.094 0.000 0.861 109 R HN 0.434 nan 8.270 nan 0.000 0.440 110 R N -0.873 119.566 120.500 -0.101 0.000 2.193 110 R HA -0.018 4.324 4.340 0.003 0.000 0.213 110 R C 1.248 177.524 176.300 -0.039 0.000 1.055 110 R CA 1.535 57.600 56.100 -0.058 0.000 0.995 110 R CB 0.208 30.482 30.300 -0.044 0.000 0.893 110 R HN 0.346 nan 8.270 nan 0.000 0.459 111 T N -3.540 110.984 114.554 -0.050 0.000 3.223 111 T HA 0.163 4.515 4.350 0.003 0.000 0.259 111 T C 1.414 176.103 174.700 -0.019 0.000 1.015 111 T CA 0.080 62.173 62.100 -0.011 0.000 0.908 111 T CB 1.078 69.971 68.868 0.042 0.000 1.054 111 T HN 0.175 nan 8.240 nan 0.000 0.567 112 G N 0.868 109.648 108.800 -0.033 0.000 2.551 112 G HA2 0.390 4.351 3.960 0.003 0.000 0.216 112 G HA3 0.390 4.351 3.960 0.003 0.000 0.216 112 G C 0.897 175.784 174.900 -0.022 0.000 1.137 112 G CA 0.074 45.155 45.100 -0.030 0.000 0.798 112 G HN 0.688 nan 8.290 nan 0.000 0.536 113 G N 0.997 109.785 108.800 -0.019 0.000 2.481 113 G HA2 0.195 4.156 3.960 0.003 0.000 0.251 113 G HA3 0.195 4.156 3.960 0.003 0.000 0.251 113 G C 0.738 175.629 174.900 -0.016 0.000 1.492 113 G CA 0.253 45.343 45.100 -0.016 0.000 1.060 113 G HN 0.359 nan 8.290 nan 0.000 0.553 114 N N -0.587 118.104 118.700 -0.014 0.000 2.378 114 N HA 0.098 4.840 4.740 0.003 0.000 0.243 114 N C 0.046 175.545 175.510 -0.018 0.000 1.137 114 N CA -0.259 52.782 53.050 -0.016 0.000 0.862 114 N CB -0.151 38.328 38.487 -0.013 0.000 1.116 114 N HN 0.138 nan 8.380 nan 0.000 0.499 115 T N 0.420 114.963 114.554 -0.019 0.000 2.884 115 T HA 0.171 4.523 4.350 0.003 0.000 0.298 115 T C 0.255 174.934 174.700 -0.035 0.000 0.998 115 T CA -0.425 61.662 62.100 -0.022 0.000 1.124 115 T CB 1.453 70.310 68.868 -0.017 0.000 0.931 115 T HN -0.017 nan 8.240 nan 0.000 0.531 116 V N 5.714 125.602 119.914 -0.044 0.000 2.470 116 V HA 0.237 4.358 4.120 0.003 0.000 0.276 116 V C 0.597 176.630 176.094 -0.101 0.000 1.040 116 V CA 0.039 62.299 62.300 -0.066 0.000 1.008 116 V CB -0.180 31.606 31.823 -0.062 0.000 0.990 116 V HN 0.731 nan 8.190 nan 0.000 0.477 117 R N 5.156 125.583 120.500 -0.122 0.000 2.467 117 R HA 0.313 4.655 4.340 0.003 0.000 0.299 117 R C -2.207 173.949 176.300 -0.240 0.000 1.120 117 R CA -1.555 54.442 56.100 -0.173 0.000 0.940 117 R CB 1.518 31.757 30.300 -0.102 0.000 1.161 117 R HN 0.393 nan 8.270 nan 0.000 0.506 118 P HA -0.196 nan 4.420 nan 0.000 0.216 118 P C 0.628 177.720 177.300 -0.346 0.000 1.154 118 P CA 1.388 64.189 63.100 -0.498 0.000 0.865 118 P CB 0.313 31.301 31.700 -1.186 0.000 0.789 119 L N -2.428 118.596 121.223 -0.331 0.000 2.700 119 L HA 0.180 4.522 4.340 0.003 0.000 0.234 119 L C 0.681 177.501 176.870 -0.084 0.000 1.156 119 L CA -0.034 54.710 54.840 -0.161 0.000 0.946 119 L CB 0.171 42.153 42.059 -0.129 0.000 1.216 119 L HN -0.045 nan 8.230 nan 0.000 0.493 120 L N 0.365 121.540 121.223 -0.080 0.000 2.869 120 L HA 0.489 4.831 4.340 0.003 0.000 0.320 120 L C 0.046 176.904 176.870 -0.021 0.000 1.306 120 L CA 0.035 54.864 54.840 -0.018 0.000 0.731 120 L CB 0.546 42.616 42.059 0.018 0.000 1.123 120 L HN -0.016 nan 8.230 nan 0.000 0.553 121 A N -0.735 122.065 122.820 -0.034 0.000 2.294 121 A HA 0.868 5.189 4.320 0.003 0.000 0.330 121 A C 0.631 178.208 177.584 -0.012 0.000 1.133 121 A CA 0.037 52.057 52.037 -0.028 0.000 0.836 121 A CB 0.649 19.624 19.000 -0.042 0.000 1.190 121 A HN 0.443 nan 8.150 nan 0.000 0.492 122 G N 0.538 109.332 108.800 -0.010 0.000 2.634 122 G HA2 0.500 4.461 3.960 0.003 0.000 0.255 122 G HA3 0.500 4.461 3.960 0.003 0.000 0.255 122 G C -1.677 173.220 174.900 -0.005 0.000 1.205 122 G CA -0.664 44.434 45.100 -0.005 0.000 0.884 122 G HN 0.706 nan 8.290 nan 0.000 0.549 123 P HA 0.341 nan 4.420 nan 0.000 0.293 123 P C -0.916 176.387 177.300 0.005 0.000 1.304 123 P CA -0.348 62.753 63.100 0.000 0.000 0.767 123 P CB 0.633 32.333 31.700 0.000 0.000 1.247 124 D N -1.590 118.815 120.400 0.007 0.000 2.775 124 D HA -0.134 4.508 4.640 0.003 0.000 0.235 124 D C 1.197 177.511 176.300 0.025 0.000 1.120 124 D CA 0.501 54.509 54.000 0.014 0.000 0.708 124 D CB -1.367 39.442 40.800 0.014 0.000 1.084 124 D HN 0.426 nan 8.370 nan 0.000 0.434 125 R N 0.378 120.892 120.500 0.024 0.000 2.105 125 R HA -0.085 4.257 4.340 0.003 0.000 0.239 125 R C 2.371 178.718 176.300 0.078 0.000 1.135 125 R CA 1.639 57.765 56.100 0.044 0.000 0.967 125 R CB -0.146 30.172 30.300 0.029 0.000 0.861 125 R HN 0.357 nan 8.270 nan 0.000 0.442 126 A N 1.347 124.196 122.820 0.049 0.000 1.883 126 A HA -0.249 4.072 4.320 0.003 0.000 0.217 126 A C 1.936 179.579 177.584 0.098 0.000 1.186 126 A CA 1.777 53.850 52.037 0.060 0.000 0.624 126 A CB -0.439 18.573 19.000 0.019 0.000 0.822 126 A HN 0.250 nan 8.150 nan 0.000 0.444 127 E N -0.057 120.182 120.200 0.066 0.000 2.049 127 E HA -0.192 4.159 4.350 0.003 0.000 0.198 127 E C 2.078 178.720 176.600 0.070 0.000 1.007 127 E CA 1.825 58.261 56.400 0.059 0.000 0.809 127 E CB -0.180 29.543 29.700 0.038 0.000 0.749 127 E HN 0.640 nan 8.360 nan 0.000 0.450 128 K N -0.625 119.817 120.400 0.070 0.000 2.063 128 K HA -0.192 4.130 4.320 0.003 0.000 0.208 128 K C 2.158 178.801 176.600 0.071 0.000 1.048 128 K CA 1.320 57.642 56.287 0.058 0.000 0.928 128 K CB -0.309 32.219 32.500 0.046 0.000 0.713 128 K HN 0.164 nan 8.250 nan 0.000 0.442 129 Y N 1.756 122.064 120.300 0.014 0.000 2.128 129 Y HA -0.249 4.302 4.550 0.002 0.000 0.284 129 Y C 2.297 178.218 175.900 0.035 0.000 1.154 129 Y CA 1.582 59.697 58.100 0.024 0.000 1.149 129 Y CB 0.088 38.560 38.460 0.019 0.000 0.976 129 Y HN -0.030 nan 8.280 nan 0.000 0.505 130 R N -0.568 120.045 120.500 0.187 0.000 2.073 130 R HA -0.172 4.170 4.340 0.003 0.000 0.234 130 R C 2.498 178.827 176.300 0.048 0.000 1.134 130 R CA 1.175 57.347 56.100 0.120 0.000 0.952 130 R CB -0.701 29.659 30.300 0.100 0.000 0.850 130 R HN 0.395 nan 8.270 nan 0.000 0.433 131 A N 1.193 124.031 122.820 0.031 0.000 1.940 131 A HA -0.139 4.183 4.320 0.003 0.000 0.219 131 A C 2.173 179.743 177.584 -0.022 0.000 1.176 131 A CA 1.216 53.258 52.037 0.007 0.000 0.631 131 A CB -0.501 18.505 19.000 0.009 0.000 0.814 131 A HN 0.181 nan 8.150 nan 0.000 0.446 132 L N -1.551 119.635 121.223 -0.062 0.000 2.072 132 L HA -0.153 4.189 4.340 0.003 0.000 0.205 132 L C 2.809 179.631 176.870 -0.080 0.000 1.079 132 L CA 1.647 56.429 54.840 -0.096 0.000 0.752 132 L CB -0.452 41.507 42.059 -0.167 0.000 0.906 132 L HN 0.572 nan 8.230 nan 0.000 0.436 133 M N -0.031 119.513 119.600 -0.093 0.000 2.065 133 M HA -0.239 4.243 4.480 0.003 0.000 0.259 133 M C 2.422 178.750 176.300 0.048 0.000 1.069 133 M CA 2.234 57.541 55.300 0.012 0.000 1.110 133 M CB -0.147 32.484 32.600 0.052 0.000 1.328 133 M HN 0.241 nan 8.290 nan 0.000 0.405 134 A N 0.271 123.110 122.820 0.032 0.000 1.883 134 A HA -0.262 4.059 4.320 0.003 0.000 0.217 134 A C 2.143 179.730 177.584 0.005 0.000 1.186 134 A CA 2.311 54.365 52.037 0.029 0.000 0.624 134 A CB -0.831 18.184 19.000 0.025 0.000 0.822 134 A HN 0.636 nan 8.150 nan 0.000 0.444 135 K N -0.854 119.536 120.400 -0.018 0.000 2.057 135 K HA -0.071 4.250 4.320 0.003 0.000 0.206 135 K C 2.163 178.712 176.600 -0.085 0.000 1.050 135 K CA 1.382 57.643 56.287 -0.043 0.000 0.935 135 K CB -0.077 32.396 32.500 -0.046 0.000 0.715 135 K HN 0.437 nan 8.250 nan 0.000 0.439 136 R N -0.625 119.807 120.500 -0.114 0.000 2.223 136 R HA 0.172 4.513 4.340 0.003 0.000 0.198 136 R C 2.165 178.294 176.300 -0.285 0.000 0.984 136 R CA 0.514 56.440 56.100 -0.291 0.000 1.018 136 R CB 0.096 30.145 30.300 -0.419 0.000 0.945 136 R HN 0.145 nan 8.270 nan 0.000 0.479 137 A N 2.989 125.804 122.820 -0.008 0.000 1.884 137 A HA -0.158 4.163 4.320 0.003 0.000 0.219 137 A C -0.427 177.166 177.584 0.015 0.000 1.197 137 A CA 1.604 53.721 52.037 0.134 0.000 0.637 137 A CB -1.502 17.597 19.000 0.165 0.000 0.827 137 A HN 0.167 nan 8.150 nan 0.000 0.450 138 P HA -0.117 nan 4.420 nan 0.000 0.220 138 P C 1.450 178.688 177.300 -0.103 0.000 1.148 138 P CA 1.055 64.131 63.100 -0.040 0.000 0.803 138 P CB -0.240 31.440 31.700 -0.033 0.000 0.782 139 L N -2.482 118.623 121.223 -0.197 0.000 2.109 139 L HA -0.128 4.214 4.340 0.003 0.000 0.207 139 L C 2.793 179.490 176.870 -0.289 0.000 1.086 139 L CA 1.386 56.074 54.840 -0.252 0.000 0.760 139 L CB -1.433 40.428 42.059 -0.329 0.000 0.910 139 L HN -0.111 nan 8.230 nan 0.000 0.437 140 Y N 0.517 120.620 120.300 -0.328 0.000 2.242 140 Y HA -0.136 4.415 4.550 0.002 0.000 0.291 140 Y C 2.810 178.395 175.900 -0.525 0.000 1.137 140 Y CA 0.930 58.658 58.100 -0.620 0.000 1.181 140 Y CB -0.499 37.103 38.460 -1.431 0.000 0.989 140 Y HN 0.024 nan 8.280 nan 0.000 0.527 141 R N -0.319 120.069 120.500 -0.186 0.000 2.075 141 R HA -0.124 4.217 4.340 0.003 0.000 0.232 141 R C 2.371 178.673 176.300 0.003 0.000 1.126 141 R CA 1.188 57.282 56.100 -0.009 0.000 0.963 141 R CB -0.297 30.044 30.300 0.067 0.000 0.858 141 R HN 0.255 nan 8.270 nan 0.000 0.435 142 R N 0.948 121.431 120.500 -0.029 0.000 2.120 142 R HA -0.102 4.239 4.340 0.003 0.000 0.234 142 R C 2.175 178.474 176.300 -0.002 0.000 1.123 142 R CA 1.567 57.658 56.100 -0.014 0.000 0.975 142 R CB 0.043 30.324 30.300 -0.032 0.000 0.866 142 R HN 0.245 nan 8.270 nan 0.000 0.446 143 V N -2.482 117.426 119.914 -0.009 0.000 3.174 143 V HA 0.345 4.467 4.120 0.003 0.000 0.254 143 V C 0.890 177.012 176.094 0.047 0.000 1.120 143 V CA 0.398 62.709 62.300 0.018 0.000 1.114 143 V CB -0.292 31.541 31.823 0.016 0.000 0.756 143 V HN 0.176 nan 8.190 nan 0.000 0.467 144 A N 1.719 124.572 122.820 0.055 0.000 2.477 144 A HA 0.451 4.773 4.320 0.003 0.000 0.246 144 A C 1.316 178.955 177.584 0.092 0.000 1.078 144 A CA 0.641 52.741 52.037 0.105 0.000 0.770 144 A CB 0.211 19.322 19.000 0.184 0.000 1.011 144 A HN 0.794 nan 8.150 nan 0.000 0.494 145 T N -0.154 114.453 114.554 0.088 0.000 3.022 145 T HA 0.392 4.744 4.350 0.003 0.000 0.250 145 T C 0.331 175.069 174.700 0.063 0.000 1.060 145 T CA 0.382 62.521 62.100 0.066 0.000 1.013 145 T CB -0.107 68.793 68.868 0.054 0.000 0.982 145 T HN 0.601 nan 8.240 nan 0.000 0.508 146 M N 1.357 121.006 119.600 0.082 0.000 2.238 146 M HA 0.537 5.019 4.480 0.003 0.000 0.278 146 M C -1.961 174.401 176.300 0.104 0.000 1.040 146 M CA -0.576 54.764 55.300 0.066 0.000 0.969 146 M CB 2.194 34.812 32.600 0.030 0.000 1.694 146 M HN -0.115 nan 8.290 nan 0.000 0.472 147 R N 2.660 123.217 120.500 0.095 0.000 2.229 147 R HA 0.617 4.958 4.340 0.003 0.000 0.332 147 R C -1.304 175.005 176.300 0.015 0.000 0.989 147 R CA -0.168 55.970 56.100 0.064 0.000 0.842 147 R CB 1.447 31.792 30.300 0.075 0.000 1.119 147 R HN 0.440 nan 8.270 nan 0.000 0.456 148 V N 3.156 123.037 119.914 -0.055 0.000 2.376 148 V HA 0.154 4.275 4.120 0.003 0.000 0.287 148 V C -0.512 175.514 176.094 -0.112 0.000 1.015 148 V CA -1.034 61.262 62.300 -0.005 0.000 0.834 148 V CB 1.545 33.405 31.823 0.061 0.000 1.001 148 V HN 0.667 nan 8.190 nan 0.000 0.428 149 D N 3.551 123.893 120.400 -0.098 0.000 2.358 149 D HA 0.125 4.767 4.640 0.003 0.000 0.258 149 D C 1.281 177.524 176.300 -0.095 0.000 1.223 149 D CA 0.378 54.306 54.000 -0.121 0.000 0.886 149 D CB 1.493 42.234 40.800 -0.098 0.000 1.120 149 D HN 0.696 nan 8.370 nan 0.000 0.482 150 T N 0.514 115.011 114.554 -0.096 0.000 3.086 150 T HA 0.124 4.475 4.350 0.003 0.000 0.250 150 T C 0.853 175.520 174.700 -0.054 0.000 1.074 150 T CA -0.591 61.470 62.100 -0.064 0.000 0.988 150 T CB -0.202 68.632 68.868 -0.056 0.000 0.988 150 T HN 0.175 nan 8.240 nan 0.000 0.530 154 N N 0.811 119.496 118.700 -0.024 0.000 2.499 154 N HA 0.252 4.994 4.740 0.003 0.000 0.281 154 N C -1.983 173.522 175.510 -0.009 0.000 1.098 154 N CA -1.751 51.290 53.050 -0.015 0.000 0.979 154 N CB 1.303 39.782 38.487 -0.013 0.000 1.121 154 N HN 0.184 nan 8.380 nan 0.000 0.466 155 P HA -0.159 nan 4.420 nan 0.000 0.217 155 P C 1.186 178.490 177.300 0.007 0.000 1.162 155 P CA 2.095 65.195 63.100 0.001 0.000 0.901 155 P CB -0.176 31.525 31.700 0.001 0.000 0.793 156 G N -0.396 108.408 108.800 0.006 0.000 2.469 156 G HA2 -0.312 3.650 3.960 0.003 0.000 0.219 156 G HA3 -0.312 3.650 3.960 0.003 0.000 0.219 156 G C 1.650 176.560 174.900 0.015 0.000 1.150 156 G CA 1.312 46.418 45.100 0.010 0.000 0.763 156 G HN 0.397 nan 8.290 nan 0.000 0.561 157 A N 0.084 122.910 122.820 0.010 0.000 1.858 157 A HA 0.069 4.391 4.320 0.003 0.000 0.216 157 A C 2.622 180.228 177.584 0.036 0.000 1.190 157 A CA 1.931 53.976 52.037 0.013 0.000 0.617 157 A CB -0.863 18.132 19.000 -0.008 0.000 0.827 157 A HN 0.308 nan 8.150 nan 0.000 0.443 158 V N -0.184 119.746 119.914 0.027 0.000 2.317 158 V HA -0.298 3.824 4.120 0.003 0.000 0.251 158 V C 2.575 178.719 176.094 0.083 0.000 1.065 158 V CA 2.267 64.599 62.300 0.053 0.000 1.049 158 V CB -0.885 30.952 31.823 0.023 0.000 0.651 158 V HN 0.382 nan 8.190 nan 0.000 0.450 159 V N -0.499 119.445 119.914 0.050 0.000 2.358 159 V HA -0.228 3.893 4.120 0.003 0.000 0.246 159 V C 2.563 178.683 176.094 0.043 0.000 1.047 159 V CA 2.006 64.330 62.300 0.040 0.000 1.035 159 V CB -0.756 31.082 31.823 0.025 0.000 0.658 159 V HN 0.473 nan 8.190 nan 0.000 0.452 160 R N -0.657 119.873 120.500 0.050 0.000 2.091 160 R HA -0.241 4.100 4.340 0.003 0.000 0.238 160 R C 2.349 178.697 176.300 0.079 0.000 1.136 160 R CA 2.097 58.228 56.100 0.052 0.000 0.959 160 R CB -0.619 29.710 30.300 0.048 0.000 0.856 160 R HN 0.604 nan 8.270 nan 0.000 0.437 161 H N 0.848 119.916 119.070 -0.003 0.000 2.319 161 H HA -0.068 4.489 4.556 0.003 0.000 0.299 161 H C 1.904 177.232 175.328 -0.000 0.000 1.092 161 H CA 1.912 57.958 56.048 -0.004 0.000 1.302 161 H CB -0.212 29.545 29.762 -0.009 0.000 1.373 161 H HN 0.086 nan 8.280 nan 0.000 0.497 162 I N -0.263 120.281 120.570 -0.042 0.000 2.127 162 I HA -0.303 3.869 4.170 0.003 0.000 0.241 162 I C 2.413 178.481 176.117 -0.081 0.000 1.075 162 I CA 1.287 62.533 61.300 -0.090 0.000 1.334 162 I CB -0.352 37.640 38.000 -0.014 0.000 1.040 162 I HN 0.241 nan 8.210 nan 0.000 0.405 163 L N 0.161 121.363 121.223 -0.034 0.000 2.013 163 L HA -0.306 4.036 4.340 0.003 0.000 0.212 163 L C 2.830 179.677 176.870 -0.038 0.000 1.073 163 L CA 1.933 56.759 54.840 -0.024 0.000 0.753 163 L CB -0.787 41.269 42.059 -0.005 0.000 0.890 163 L HN 0.382 nan 8.230 nan 0.000 0.432 164 S N 0.068 115.741 115.700 -0.045 0.000 2.359 164 S HA -0.313 4.159 4.470 0.003 0.000 0.223 164 S C 2.168 176.723 174.600 -0.075 0.000 1.039 164 S CA 1.926 60.098 58.200 -0.046 0.000 1.042 164 S CB -0.255 62.929 63.200 -0.027 0.000 0.915 164 S HN 0.318 nan 8.310 nan 0.000 0.439 165 R N 0.335 120.749 120.500 -0.145 0.000 2.148 165 R HA 0.265 4.606 4.340 0.003 0.000 0.223 165 R C 2.272 178.523 176.300 -0.081 0.000 1.088 165 R CA 0.963 56.976 56.100 -0.145 0.000 0.985 165 R CB -0.455 29.685 30.300 -0.266 0.000 0.880 165 R HN 0.528 nan 8.270 nan 0.000 0.451 166 L N -0.190 120.994 121.223 -0.065 0.000 2.201 166 L HA -0.162 4.180 4.340 0.003 0.000 0.212 166 L C 2.140 178.996 176.870 -0.024 0.000 1.105 166 L CA 1.385 56.205 54.840 -0.033 0.000 0.775 166 L CB -0.214 41.831 42.059 -0.022 0.000 0.913 166 L HN 0.312 nan 8.230 nan 0.000 0.440 167 Q N -0.838 118.947 119.800 -0.026 0.000 2.297 167 Q HA 0.045 4.387 4.340 0.003 0.000 0.203 167 Q C 0.446 176.437 176.000 -0.015 0.000 0.931 167 Q CA 0.392 56.184 55.803 -0.017 0.000 0.885 167 Q CB 0.677 29.406 28.738 -0.015 0.000 0.991 167 Q HN 0.421 nan 8.270 nan 0.000 0.498 168 V N -0.991 118.912 119.914 -0.019 0.000 2.881 168 V HA 0.570 4.692 4.120 0.003 0.000 0.316 168 V C -2.598 173.489 176.094 -0.012 0.000 1.070 168 V CA -2.498 59.795 62.300 -0.013 0.000 0.976 168 V CB 0.847 32.663 31.823 -0.011 0.000 1.038 168 V HN -0.061 nan 8.190 nan 0.000 0.446 169 P HA 0.260 nan 4.420 nan 0.000 0.270 169 P C 0.249 177.547 177.300 -0.003 0.000 1.223 169 P CA 0.033 63.131 63.100 -0.004 0.000 0.785 169 P CB 0.318 32.017 31.700 -0.001 0.000 0.923 170 S N 0.000 115.700 115.700 -0.001 0.000 2.498 170 S HA 0.000 4.472 4.470 0.003 0.000 0.327 170 S CA 0.000 58.202 58.200 0.003 0.000 1.107 170 S CB 0.000 63.204 63.200 0.007 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517