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 1bin_1_B DATA FIRST_RESID 1 DATA SEQUENCE VAFTEKQDAL VSSSFEAFKA NIPQYSVVFY TSILEKAPAA KDLFSFLANG DATA SEQUENCE VDPTNPKLTG HAEKLFALVR DSAGQLKASG TVVADAALGS VHAQKAVTDP DATA SEQUENCE QFVVVKEALL KTIKAAVGDK WSDELSRAWE VAYDELAAAI KKA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.121 176.094 0.046 0.000 1.182 1 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1 V CB 0.000 31.826 31.823 0.006 0.000 1.184 2 A N 4.541 127.391 122.820 0.050 0.000 2.450 2 A HA 0.794 5.115 4.320 0.001 0.000 0.255 2 A C -0.989 176.676 177.584 0.136 0.000 1.096 2 A CA 0.263 52.339 52.037 0.065 0.000 0.778 2 A CB 0.135 19.150 19.000 0.025 0.000 1.031 2 A HN 1.301 nan 8.150 nan 0.000 0.494 3 F N 2.196 122.120 119.950 -0.044 0.000 2.607 3 F HA 0.453 4.980 4.527 0.001 0.000 0.322 3 F C 0.524 176.292 175.800 -0.053 0.000 1.176 3 F CA 0.023 57.990 58.000 -0.054 0.000 0.977 3 F CB 1.706 40.666 39.000 -0.066 0.000 1.242 3 F HN 0.816 nan 8.300 nan 0.000 0.465 4 T N 0.641 114.963 114.554 -0.386 0.000 2.770 4 T HA 0.222 4.572 4.350 0.001 0.000 0.281 4 T C 0.930 175.506 174.700 -0.207 0.000 0.981 4 T CA 0.192 62.151 62.100 -0.234 0.000 0.955 4 T CB 1.381 70.120 68.868 -0.214 0.000 1.060 4 T HN 0.856 nan 8.240 nan 0.000 0.531 5 E N -0.170 119.969 120.200 -0.102 0.000 2.158 5 E HA -0.043 4.308 4.350 0.001 0.000 0.191 5 E C 2.036 178.584 176.600 -0.087 0.000 0.982 5 E CA 0.659 57.030 56.400 -0.049 0.000 0.823 5 E CB -0.081 29.604 29.700 -0.025 0.000 0.766 5 E HN 0.708 nan 8.360 nan 0.000 0.468 6 K N 0.577 120.898 120.400 -0.132 0.000 2.057 6 K HA -0.161 4.160 4.320 0.001 0.000 0.206 6 K C 2.121 178.610 176.600 -0.184 0.000 1.050 6 K CA 1.657 57.867 56.287 -0.127 0.000 0.935 6 K CB 0.038 32.463 32.500 -0.125 0.000 0.715 6 K HN 0.122 nan 8.250 nan 0.000 0.439 7 Q N 0.001 119.591 119.800 -0.350 0.000 2.124 7 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 7 Q C 1.634 177.452 176.000 -0.304 0.000 0.977 7 Q CA 1.811 57.285 55.803 -0.549 0.000 0.850 7 Q CB -0.117 27.865 28.738 -1.260 0.000 0.901 7 Q HN 0.456 nan 8.270 nan 0.000 0.429 8 D N -0.034 120.313 120.400 -0.089 0.000 2.117 8 D HA -0.106 4.534 4.640 0.001 0.000 0.198 8 D C 1.677 177.999 176.300 0.035 0.000 0.982 8 D CA 1.259 55.372 54.000 0.188 0.000 0.828 8 D CB 0.035 40.958 40.800 0.205 0.000 0.967 8 D HN 0.238 nan 8.370 nan 0.000 0.464 9 A N -0.197 122.621 122.820 -0.004 0.000 2.014 9 A HA 0.003 4.324 4.320 0.001 0.000 0.218 9 A C 2.251 179.844 177.584 0.014 0.000 1.163 9 A CA 0.577 52.620 52.037 0.009 0.000 0.652 9 A CB -0.579 18.422 19.000 0.001 0.000 0.808 9 A HN 0.342 nan 8.150 nan 0.000 0.449 10 L N -0.561 120.648 121.223 -0.023 0.000 2.056 10 L HA -0.120 4.221 4.340 0.001 0.000 0.207 10 L C 2.627 179.523 176.870 0.044 0.000 1.078 10 L CA 1.432 56.276 54.840 0.005 0.000 0.749 10 L CB -0.385 41.648 42.059 -0.043 0.000 0.901 10 L HN 0.404 nan 8.230 nan 0.000 0.433 11 V N -2.605 117.246 119.914 -0.106 0.000 2.719 11 V HA -0.127 3.994 4.120 0.001 0.000 0.252 11 V C 2.291 178.420 176.094 0.059 0.000 1.065 11 V CA 1.855 63.986 62.300 -0.281 0.000 1.086 11 V CB 0.279 31.380 31.823 -1.204 0.000 0.700 11 V HN 0.384 nan 8.190 nan 0.000 0.467 12 S N 0.530 116.281 115.700 0.085 0.000 2.355 12 S HA -0.167 4.304 4.470 0.001 0.000 0.222 12 S C 2.120 176.874 174.600 0.258 0.000 1.031 12 S CA 1.789 60.110 58.200 0.201 0.000 0.993 12 S CB -0.528 62.749 63.200 0.128 0.000 0.859 12 S HN 0.753 nan 8.310 nan 0.000 0.453 13 S N 1.955 117.769 115.700 0.191 0.000 2.368 13 S HA -0.117 4.353 4.470 0.001 0.000 0.224 13 S C 2.058 176.797 174.600 0.230 0.000 1.029 13 S CA 1.703 60.006 58.200 0.172 0.000 0.988 13 S CB -0.468 62.806 63.200 0.124 0.000 0.838 13 S HN 0.658 nan 8.310 nan 0.000 0.462 14 S N 0.292 116.195 115.700 0.338 0.000 2.461 14 S HA 0.027 4.498 4.470 0.001 0.000 0.228 14 S C 1.570 176.473 174.600 0.504 0.000 1.005 14 S CA 0.446 58.885 58.200 0.397 0.000 0.942 14 S CB -0.672 62.835 63.200 0.511 0.000 0.776 14 S HN 0.561 nan 8.310 nan 0.000 0.514 15 F N 3.228 123.447 119.950 0.448 0.000 2.186 15 F HA 0.095 4.623 4.527 0.001 0.000 0.299 15 F C 2.155 178.141 175.800 0.310 0.000 1.090 15 F CA 1.044 59.316 58.000 0.452 0.000 1.307 15 F CB -0.520 38.728 39.000 0.413 0.000 1.019 15 F HN 0.067 nan 8.300 nan 0.000 0.489 16 E N 0.537 120.796 120.200 0.099 0.000 2.153 16 E HA -0.141 4.210 4.350 0.001 0.000 0.194 16 E C 2.390 178.974 176.600 -0.028 0.000 0.988 16 E CA 1.146 57.510 56.400 -0.060 0.000 0.811 16 E CB -0.775 28.936 29.700 0.019 0.000 0.746 16 E HN 0.459 nan 8.360 nan 0.000 0.466 17 A N 0.480 123.334 122.820 0.056 0.000 1.968 17 A HA -0.110 4.210 4.320 0.001 0.000 0.217 17 A C 2.005 179.574 177.584 -0.024 0.000 1.169 17 A CA 0.779 52.831 52.037 0.025 0.000 0.638 17 A CB -0.626 18.397 19.000 0.039 0.000 0.812 17 A HN 0.279 nan 8.150 nan 0.000 0.446 18 F N 0.910 120.772 119.950 -0.146 0.000 2.102 18 F HA -0.095 4.433 4.527 0.001 0.000 0.298 18 F C 1.867 177.618 175.800 -0.082 0.000 1.105 18 F CA 2.022 59.887 58.000 -0.225 0.000 1.239 18 F CB -0.224 38.617 39.000 -0.263 0.000 0.991 18 F HN 0.089 nan 8.300 nan 0.000 0.474 19 K N 0.302 120.533 120.400 -0.283 0.000 2.442 19 K HA -0.031 4.290 4.320 0.001 0.000 0.198 19 K C 2.108 178.562 176.600 -0.244 0.000 1.044 19 K CA 0.693 56.772 56.287 -0.347 0.000 0.948 19 K CB -0.374 31.925 32.500 -0.335 0.000 0.762 19 K HN 0.382 nan 8.250 nan 0.000 0.472 20 A N 1.270 124.006 122.820 -0.141 0.000 2.067 20 A HA -0.110 4.211 4.320 0.001 0.000 0.219 20 A C 1.007 178.531 177.584 -0.100 0.000 1.158 20 A CA 1.208 53.205 52.037 -0.068 0.000 0.661 20 A CB 0.012 19.023 19.000 0.017 0.000 0.801 20 A HN 0.282 nan 8.150 nan 0.000 0.452 21 N N -0.754 117.849 118.700 -0.163 0.000 2.805 21 N HA 0.082 4.822 4.740 0.001 0.000 0.216 21 N C 0.503 175.732 175.510 -0.468 0.000 1.447 21 N CA 0.043 52.899 53.050 -0.325 0.000 0.785 21 N CB -0.366 37.845 38.487 -0.460 0.000 1.458 21 N HN 0.307 nan 8.380 nan 0.000 0.547 22 I N -0.939 119.357 120.570 -0.457 0.000 2.315 22 I HA -0.027 4.143 4.170 0.001 0.000 0.251 22 I C -0.900 175.007 176.117 -0.350 0.000 1.125 22 I CA 0.775 61.716 61.300 -0.599 0.000 1.392 22 I CB -1.373 36.296 38.000 -0.550 0.000 1.065 22 I HN 0.165 nan 8.210 nan 0.000 0.424 23 P HA -0.139 nan 4.420 nan 0.000 0.217 23 P C 1.784 178.982 177.300 -0.170 0.000 1.154 23 P CA 1.413 64.423 63.100 -0.150 0.000 0.841 23 P CB 0.046 31.670 31.700 -0.127 0.000 0.790 24 Q N -1.093 118.508 119.800 -0.331 0.000 2.167 24 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 24 Q C 1.850 177.682 176.000 -0.279 0.000 0.970 24 Q CA 1.504 57.093 55.803 -0.357 0.000 0.855 24 Q CB -0.484 27.930 28.738 -0.539 0.000 0.911 24 Q HN 0.197 nan 8.270 nan 0.000 0.438 25 Y N -1.269 118.962 120.300 -0.115 0.000 2.475 25 Y HA 0.092 4.643 4.550 0.001 0.000 0.289 25 Y C 2.366 178.319 175.900 0.088 0.000 1.121 25 Y CA 0.606 58.673 58.100 -0.055 0.000 1.257 25 Y CB -0.090 38.268 38.460 -0.171 0.000 1.026 25 Y HN 0.046 nan 8.280 nan 0.000 0.555 26 S N -0.745 115.077 115.700 0.204 0.000 2.406 26 S HA -0.095 4.376 4.470 0.001 0.000 0.228 26 S C 2.262 177.039 174.600 0.293 0.000 1.020 26 S CA 0.855 59.239 58.200 0.306 0.000 0.965 26 S CB -0.424 62.944 63.200 0.281 0.000 0.798 26 S HN 0.199 nan 8.310 nan 0.000 0.488 27 V N 1.693 121.712 119.914 0.175 0.000 2.261 27 V HA -0.156 3.965 4.120 0.001 0.000 0.246 27 V C 2.331 178.511 176.094 0.144 0.000 1.047 27 V CA 1.532 63.918 62.300 0.143 0.000 1.015 27 V CB -0.678 31.180 31.823 0.058 0.000 0.642 27 V HN 0.332 nan 8.190 nan 0.000 0.446 28 V N -0.349 119.653 119.914 0.147 0.000 2.252 28 V HA -0.334 3.787 4.120 0.001 0.000 0.249 28 V C 2.175 178.359 176.094 0.150 0.000 1.056 28 V CA 2.708 65.092 62.300 0.140 0.000 1.022 28 V CB -0.898 31.032 31.823 0.178 0.000 0.641 28 V HN 0.550 nan 8.190 nan 0.000 0.445 29 F N 0.235 120.194 119.950 0.016 0.000 2.043 29 F HA -0.234 4.294 4.527 0.002 0.000 0.297 29 F C 2.322 178.009 175.800 -0.188 0.000 1.121 29 F CA 1.839 59.788 58.000 -0.085 0.000 1.199 29 F CB -0.742 38.207 39.000 -0.084 0.000 0.968 29 F HN 0.154 nan 8.300 nan 0.000 0.478 30 Y N 0.266 120.514 120.300 -0.087 0.000 2.242 30 Y HA -0.159 4.392 4.550 0.001 0.000 0.291 30 Y C 2.792 178.588 175.900 -0.174 0.000 1.137 30 Y CA 1.758 59.713 58.100 -0.242 0.000 1.181 30 Y CB -1.437 36.970 38.460 -0.088 0.000 0.989 30 Y HN 0.051 nan 8.280 nan 0.000 0.527 31 T N -0.736 113.844 114.554 0.045 0.000 2.746 31 T HA -0.178 4.173 4.350 0.001 0.000 0.267 31 T C 2.141 176.821 174.700 -0.033 0.000 1.039 31 T CA 1.784 63.894 62.100 0.017 0.000 1.142 31 T CB -0.320 68.566 68.868 0.030 0.000 0.866 31 T HN 0.336 nan 8.240 nan 0.000 0.444 32 S N 1.086 116.743 115.700 -0.072 0.000 2.368 32 S HA 0.010 4.481 4.470 0.001 0.000 0.225 32 S C 2.013 176.539 174.600 -0.124 0.000 1.030 32 S CA 0.840 58.986 58.200 -0.090 0.000 0.999 32 S CB -0.375 62.770 63.200 -0.092 0.000 0.844 32 S HN 0.433 nan 8.310 nan 0.000 0.459 33 I N 1.593 122.037 120.570 -0.210 0.000 2.142 33 I HA -0.179 3.992 4.170 0.001 0.000 0.240 33 I C 2.052 178.131 176.117 -0.062 0.000 1.078 33 I CA 1.265 62.462 61.300 -0.172 0.000 1.343 33 I CB -0.433 37.424 38.000 -0.238 0.000 1.046 33 I HN 0.222 nan 8.210 nan 0.000 0.405 34 L N 0.278 121.479 121.223 -0.038 0.000 2.265 34 L HA -0.189 4.152 4.340 0.001 0.000 0.215 34 L C 2.516 179.378 176.870 -0.013 0.000 1.117 34 L CA 1.041 55.875 54.840 -0.010 0.000 0.782 34 L CB -0.556 41.501 42.059 -0.004 0.000 0.914 34 L HN 0.382 nan 8.230 nan 0.000 0.441 35 E N 0.867 121.053 120.200 -0.023 0.000 2.158 35 E HA -0.173 4.177 4.350 0.001 0.000 0.191 35 E C 1.525 178.115 176.600 -0.016 0.000 0.982 35 E CA 0.925 57.315 56.400 -0.018 0.000 0.823 35 E CB 0.329 30.017 29.700 -0.021 0.000 0.766 35 E HN 0.390 nan 8.360 nan 0.000 0.468 36 K N -0.732 119.655 120.400 -0.022 0.000 2.355 36 K HA 0.264 4.585 4.320 0.001 0.000 0.198 36 K C -0.208 176.386 176.600 -0.009 0.000 1.039 36 K CA 0.408 56.686 56.287 -0.015 0.000 1.075 36 K CB 1.692 34.180 32.500 -0.019 0.000 0.870 36 K HN -0.028 nan 8.250 nan 0.000 0.540 37 A N 1.011 123.826 122.820 -0.008 0.000 3.156 37 A HA 0.351 4.672 4.320 0.001 0.000 0.311 37 A C -2.451 175.137 177.584 0.007 0.000 1.129 37 A CA -0.989 51.049 52.037 0.001 0.000 0.809 37 A CB 0.561 19.564 19.000 0.005 0.000 1.257 37 A HN -0.084 nan 8.150 nan 0.000 0.491 38 P HA -0.205 nan 4.420 nan 0.000 0.216 38 P C 1.871 179.171 177.300 -0.000 0.000 1.153 38 P CA 2.159 65.259 63.100 0.000 0.000 0.858 38 P CB 0.320 32.017 31.700 -0.004 0.000 0.789 39 A N -0.159 122.657 122.820 -0.006 0.000 2.076 39 A HA -0.163 4.158 4.320 0.001 0.000 0.220 39 A C 2.255 179.824 177.584 -0.025 0.000 1.160 39 A CA 1.944 53.970 52.037 -0.018 0.000 0.653 39 A CB -1.512 17.474 19.000 -0.022 0.000 0.801 39 A HN 0.217 nan 8.150 nan 0.000 0.455 40 A N 0.104 122.926 122.820 0.003 0.000 1.933 40 A HA -0.137 4.184 4.320 0.001 0.000 0.218 40 A C 2.000 179.628 177.584 0.072 0.000 1.175 40 A CA 2.137 54.190 52.037 0.027 0.000 0.628 40 A CB -0.414 18.680 19.000 0.158 0.000 0.814 40 A HN 0.503 nan 8.150 nan 0.000 0.444 41 K N 0.570 121.011 120.400 0.068 0.000 2.228 41 K HA -0.214 4.107 4.320 0.001 0.000 0.205 41 K C 0.887 177.476 176.600 -0.019 0.000 1.045 41 K CA 2.048 58.357 56.287 0.036 0.000 0.931 41 K CB -0.270 32.229 32.500 -0.001 0.000 0.727 41 K HN 0.503 nan 8.250 nan 0.000 0.458 42 D N -0.147 120.224 120.400 -0.048 0.000 2.234 42 D HA -0.064 4.577 4.640 0.001 0.000 0.205 42 D C 1.740 177.962 176.300 -0.130 0.000 0.962 42 D CA 0.852 54.806 54.000 -0.076 0.000 0.855 42 D CB 0.032 40.793 40.800 -0.065 0.000 0.951 42 D HN 0.290 nan 8.370 nan 0.000 0.500 43 L N -0.692 120.407 121.223 -0.206 0.000 2.209 43 L HA 0.054 4.395 4.340 0.001 0.000 0.207 43 L C 0.431 177.027 176.870 -0.456 0.000 1.094 43 L CA 0.360 54.987 54.840 -0.355 0.000 0.790 43 L CB -0.202 41.557 42.059 -0.500 0.000 0.932 43 L HN -0.153 nan 8.230 nan 0.000 0.447 44 F N 0.378 120.141 119.950 -0.310 0.000 2.424 44 F HA 0.088 4.616 4.527 0.001 0.000 0.356 44 F C 1.639 177.129 175.800 -0.518 0.000 1.110 44 F CA -0.350 57.311 58.000 -0.564 0.000 1.161 44 F CB 1.069 39.493 39.000 -0.959 0.000 1.115 44 F HN -0.100 nan 8.300 nan 0.000 0.507 45 S N 3.048 118.620 115.700 -0.213 0.000 2.428 45 S HA -0.193 4.278 4.470 0.001 0.000 0.230 45 S C 1.643 176.207 174.600 -0.059 0.000 1.014 45 S CA 0.632 58.774 58.200 -0.097 0.000 0.957 45 S CB -0.854 62.345 63.200 -0.001 0.000 0.784 45 S HN 0.598 nan 8.310 nan 0.000 0.499 46 F N 0.703 120.669 119.950 0.028 0.000 2.780 46 F HA 0.480 5.008 4.527 0.001 0.000 0.299 46 F C 1.316 177.066 175.800 -0.084 0.000 1.146 46 F CA -0.293 57.690 58.000 -0.028 0.000 1.428 46 F CB -0.488 38.489 39.000 -0.038 0.000 1.115 46 F HN 0.114 nan 8.300 nan 0.000 0.583 47 L N 0.291 121.369 121.223 -0.243 0.000 2.667 47 L HA 0.400 4.741 4.340 0.001 0.000 0.232 47 L C 2.402 179.221 176.870 -0.084 0.000 1.138 47 L CA 0.308 55.048 54.840 -0.166 0.000 0.921 47 L CB -0.332 41.532 42.059 -0.325 0.000 1.180 47 L HN 0.269 nan 8.230 nan 0.000 0.487 48 A N 1.030 123.813 122.820 -0.062 0.000 1.948 48 A HA -0.234 4.087 4.320 0.001 0.000 0.220 48 A C 1.461 179.034 177.584 -0.018 0.000 1.177 48 A CA 2.034 54.050 52.037 -0.035 0.000 0.636 48 A CB -0.540 18.449 19.000 -0.019 0.000 0.815 48 A HN 0.552 nan 8.150 nan 0.000 0.449 49 N N -0.946 117.751 118.700 -0.005 0.000 2.321 49 N HA 0.439 5.180 4.740 0.001 0.000 0.242 49 N C 0.427 175.939 175.510 0.003 0.000 1.141 49 N CA 0.566 53.617 53.050 0.002 0.000 0.864 49 N CB 0.741 39.235 38.487 0.012 0.000 1.100 49 N HN 0.736 nan 8.380 nan 0.000 0.510 50 G N -0.432 108.364 108.800 -0.006 0.000 2.698 50 G HA2 -0.232 3.729 3.960 0.001 0.000 0.225 50 G HA3 -0.232 3.729 3.960 0.001 0.000 0.225 50 G C -0.674 174.230 174.900 0.007 0.000 1.345 50 G CA -0.920 44.178 45.100 -0.003 0.000 0.871 50 G HN 0.028 nan 8.290 nan 0.000 0.540 51 V N 1.672 121.597 119.914 0.019 0.000 2.387 51 V HA 0.440 4.560 4.120 0.001 0.000 0.260 51 V C 0.013 176.132 176.094 0.043 0.000 1.054 51 V CA 0.611 62.938 62.300 0.045 0.000 0.967 51 V CB 1.168 33.031 31.823 0.066 0.000 1.036 51 V HN 0.731 nan 8.190 nan 0.000 0.481 52 D N 7.770 128.197 120.400 0.046 0.000 2.454 52 D HA 0.362 5.003 4.640 0.001 0.000 0.247 52 D C -1.294 175.023 176.300 0.029 0.000 1.129 52 D CA -2.079 51.940 54.000 0.032 0.000 0.877 52 D CB 2.443 43.261 40.800 0.029 0.000 1.082 52 D HN 0.209 nan 8.370 nan 0.000 0.537 53 P HA -0.121 nan 4.420 nan 0.000 0.222 53 P C 0.995 178.289 177.300 -0.010 0.000 1.147 53 P CA 1.015 64.119 63.100 0.006 0.000 0.790 53 P CB 0.092 31.784 31.700 -0.014 0.000 0.780 54 T N -5.262 109.288 114.554 -0.008 0.000 3.086 54 T HA 0.054 4.405 4.350 0.001 0.000 0.250 54 T C 0.873 175.570 174.700 -0.005 0.000 1.074 54 T CA -0.332 61.761 62.100 -0.012 0.000 0.988 54 T CB -0.781 68.081 68.868 -0.011 0.000 0.988 54 T HN -0.118 nan 8.240 nan 0.000 0.530 55 N N 2.852 121.552 118.700 -0.000 0.000 2.405 55 N HA 0.217 4.958 4.740 0.001 0.000 0.260 55 N C -1.966 173.533 175.510 -0.019 0.000 1.152 55 N CA -2.077 50.975 53.050 0.003 0.000 0.948 55 N CB 1.672 40.172 38.487 0.021 0.000 1.111 55 N HN 0.026 nan 8.380 nan 0.000 0.485 56 P HA -0.168 nan 4.420 nan 0.000 0.215 56 P C 0.989 178.265 177.300 -0.040 0.000 1.157 56 P CA 1.614 64.705 63.100 -0.015 0.000 0.874 56 P CB 0.354 32.055 31.700 0.001 0.000 0.790 57 K N -0.872 119.497 120.400 -0.052 0.000 2.097 57 K HA -0.139 4.181 4.320 0.001 0.000 0.206 57 K C 2.095 178.435 176.600 -0.433 0.000 1.049 57 K CA 1.031 57.248 56.287 -0.118 0.000 0.933 57 K CB -0.807 31.696 32.500 0.005 0.000 0.717 57 K HN 0.150 nan 8.250 nan 0.000 0.442 58 L N 0.960 121.908 121.223 -0.459 0.000 2.005 58 L HA -0.200 4.140 4.340 0.001 0.000 0.207 58 L C 2.538 179.300 176.870 -0.180 0.000 1.072 58 L CA 1.978 56.423 54.840 -0.657 0.000 0.744 58 L CB -0.558 41.360 42.059 -0.235 0.000 0.895 58 L HN 0.279 nan 8.230 nan 0.000 0.433 59 T N -3.504 111.028 114.554 -0.036 0.000 2.777 59 T HA -0.075 4.275 4.350 0.001 0.000 0.266 59 T C 1.904 176.673 174.700 0.114 0.000 1.040 59 T CA 0.799 62.943 62.100 0.074 0.000 1.141 59 T CB -1.384 67.497 68.868 0.022 0.000 0.868 59 T HN 0.422 nan 8.240 nan 0.000 0.444 60 G N 0.024 108.856 108.800 0.053 0.000 2.448 60 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 60 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 60 G C 1.345 176.325 174.900 0.134 0.000 1.127 60 G CA 0.960 46.109 45.100 0.081 0.000 0.766 60 G HN 0.762 nan 8.290 nan 0.000 0.552 61 H N 0.031 119.113 119.070 0.020 0.000 2.355 61 H HA 0.301 4.857 4.556 0.001 0.000 0.303 61 H C 2.761 178.255 175.328 0.276 0.000 1.061 61 H CA 1.001 57.113 56.048 0.107 0.000 1.368 61 H CB 0.129 29.839 29.762 -0.087 0.000 1.412 61 H HN 0.278 nan 8.280 nan 0.000 0.523 62 A N 0.755 123.911 122.820 0.560 0.000 1.972 62 A HA -0.179 4.142 4.320 0.001 0.000 0.219 62 A C 2.247 180.123 177.584 0.486 0.000 1.169 62 A CA 1.688 54.044 52.037 0.532 0.000 0.635 62 A CB -0.401 18.905 19.000 0.511 0.000 0.810 62 A HN 0.585 nan 8.150 nan 0.000 0.446 63 E N -0.109 120.370 120.200 0.464 0.000 2.072 63 E HA -0.190 4.160 4.350 0.001 0.000 0.190 63 E C 2.051 178.886 176.600 0.393 0.000 0.982 63 E CA 1.371 58.078 56.400 0.512 0.000 0.803 63 E CB -0.141 29.797 29.700 0.396 0.000 0.755 63 E HN 0.669 nan 8.360 nan 0.000 0.453 64 K N 0.661 121.223 120.400 0.270 0.000 2.148 64 K HA -0.113 4.208 4.320 0.001 0.000 0.204 64 K C 2.369 179.059 176.600 0.150 0.000 1.050 64 K CA 0.706 57.097 56.287 0.173 0.000 0.942 64 K CB -0.073 32.476 32.500 0.082 0.000 0.724 64 K HN 0.125 nan 8.250 nan 0.000 0.446 65 L N -0.193 121.150 121.223 0.200 0.000 2.068 65 L HA -0.036 4.305 4.340 0.001 0.000 0.204 65 L C 1.826 178.666 176.870 -0.049 0.000 1.076 65 L CA 1.087 55.997 54.840 0.116 0.000 0.753 65 L CB -0.239 41.940 42.059 0.201 0.000 0.910 65 L HN 0.087 nan 8.230 nan 0.000 0.439 66 F N 0.401 120.238 119.950 -0.188 0.000 2.216 66 F HA -0.195 4.333 4.527 0.001 0.000 0.300 66 F C 2.567 178.097 175.800 -0.451 0.000 1.085 66 F CA 1.323 59.123 58.000 -0.334 0.000 1.326 66 F CB -0.756 37.856 39.000 -0.646 0.000 1.027 66 F HN 0.205 nan 8.300 nan 0.000 0.497 67 A N -0.283 122.454 122.820 -0.139 0.000 1.877 67 A HA -0.139 4.182 4.320 0.001 0.000 0.216 67 A C 2.109 179.569 177.584 -0.207 0.000 1.186 67 A CA 1.224 53.105 52.037 -0.261 0.000 0.620 67 A CB -0.927 18.163 19.000 0.151 0.000 0.822 67 A HN 0.233 nan 8.150 nan 0.000 0.443 68 L N -0.102 121.063 121.223 -0.097 0.000 2.079 68 L HA -0.126 4.215 4.340 0.001 0.000 0.210 68 L C 2.517 179.301 176.870 -0.144 0.000 1.081 68 L CA 1.523 56.308 54.840 -0.091 0.000 0.752 68 L CB -0.925 41.112 42.059 -0.038 0.000 0.896 68 L HN 0.241 nan 8.230 nan 0.000 0.433 69 V N -0.709 119.115 119.914 -0.149 0.000 2.871 69 V HA -0.126 3.994 4.120 0.001 0.000 0.256 69 V C 2.673 178.609 176.094 -0.263 0.000 1.082 69 V CA 0.928 63.150 62.300 -0.130 0.000 1.105 69 V CB -0.647 31.202 31.823 0.044 0.000 0.713 69 V HN 0.415 nan 8.190 nan 0.000 0.473 70 R N 1.079 121.367 120.500 -0.353 0.000 2.073 70 R HA -0.173 4.168 4.340 0.001 0.000 0.229 70 R C 1.990 178.110 176.300 -0.300 0.000 1.120 70 R CA 2.214 58.046 56.100 -0.447 0.000 0.967 70 R CB -0.649 29.274 30.300 -0.629 0.000 0.862 70 R HN 0.617 nan 8.270 nan 0.000 0.436 71 D N -0.321 119.939 120.400 -0.233 0.000 2.117 71 D HA -0.131 4.510 4.640 0.001 0.000 0.197 71 D C 1.850 178.030 176.300 -0.200 0.000 0.987 71 D CA 1.758 55.659 54.000 -0.166 0.000 0.829 71 D CB -0.081 40.650 40.800 -0.115 0.000 0.961 71 D HN 0.173 nan 8.370 nan 0.000 0.460 72 S N -0.873 114.689 115.700 -0.230 0.000 2.370 72 S HA -0.199 4.272 4.470 0.001 0.000 0.226 72 S C 2.120 176.483 174.600 -0.395 0.000 1.033 72 S CA 1.598 59.639 58.200 -0.266 0.000 1.011 72 S CB -0.648 62.402 63.200 -0.250 0.000 0.852 72 S HN 0.408 nan 8.310 nan 0.000 0.457 73 A N 0.756 123.287 122.820 -0.480 0.000 1.933 73 A HA 0.133 4.454 4.320 0.001 0.000 0.218 73 A C 2.365 179.631 177.584 -0.529 0.000 1.175 73 A CA 1.801 53.382 52.037 -0.761 0.000 0.628 73 A CB -1.658 17.043 19.000 -0.500 0.000 0.814 73 A HN 0.652 nan 8.150 nan 0.000 0.444 74 G N -0.860 107.769 108.800 -0.284 0.000 2.421 74 G HA2 -0.227 3.734 3.960 0.001 0.000 0.216 74 G HA3 -0.227 3.734 3.960 0.001 0.000 0.216 74 G C 1.608 176.417 174.900 -0.152 0.000 1.171 74 G CA 0.952 45.959 45.100 -0.154 0.000 0.775 74 G HN 0.631 nan 8.290 nan 0.000 0.543 75 Q N -0.251 119.441 119.800 -0.181 0.000 2.124 75 Q HA 0.067 4.408 4.340 0.001 0.000 0.202 75 Q C 2.664 178.565 176.000 -0.165 0.000 0.977 75 Q CA 0.720 56.435 55.803 -0.147 0.000 0.850 75 Q CB -0.229 28.422 28.738 -0.145 0.000 0.901 75 Q HN 0.427 nan 8.270 nan 0.000 0.429 76 L N 0.618 121.670 121.223 -0.284 0.000 2.141 76 L HA -0.177 4.164 4.340 0.001 0.000 0.209 76 L C 2.503 179.318 176.870 -0.092 0.000 1.094 76 L CA 1.043 55.725 54.840 -0.263 0.000 0.763 76 L CB -0.281 41.464 42.059 -0.522 0.000 0.908 76 L HN 0.154 nan 8.230 nan 0.000 0.437 77 K N 0.058 120.423 120.400 -0.057 0.000 2.097 77 K HA -0.123 4.198 4.320 0.001 0.000 0.205 77 K C 2.018 178.641 176.600 0.038 0.000 1.050 77 K CA 1.256 57.610 56.287 0.111 0.000 0.938 77 K CB 0.017 32.602 32.500 0.142 0.000 0.718 77 K HN 0.286 nan 8.250 nan 0.000 0.442 78 A N 0.031 122.846 122.820 -0.008 0.000 2.072 78 A HA -0.030 4.291 4.320 0.001 0.000 0.216 78 A C 1.532 179.108 177.584 -0.014 0.000 1.156 78 A CA 1.444 53.474 52.037 -0.011 0.000 0.701 78 A CB 0.103 19.090 19.000 -0.022 0.000 0.816 78 A HN 0.395 nan 8.150 nan 0.000 0.458 79 S N -4.409 111.277 115.700 -0.024 0.000 2.760 79 S HA 0.394 4.864 4.470 0.001 0.000 0.263 79 S C 1.161 175.747 174.600 -0.024 0.000 1.007 79 S CA 1.104 59.290 58.200 -0.024 0.000 1.358 79 S CB -0.395 62.786 63.200 -0.032 0.000 1.228 79 S HN 1.941 nan 8.310 nan 0.000 0.684 80 G N 0.903 109.688 108.800 -0.025 0.000 2.153 80 G HA2 -0.184 3.777 3.960 0.001 0.000 0.252 80 G HA3 -0.184 3.777 3.960 0.001 0.000 0.252 80 G C 0.094 174.968 174.900 -0.044 0.000 0.994 80 G CA 0.754 45.842 45.100 -0.020 0.000 0.698 80 G HN 1.449 nan 8.290 nan 0.000 0.521 81 T N -1.798 112.717 114.554 -0.065 0.000 2.894 81 T HA 0.652 5.003 4.350 0.001 0.000 0.309 81 T C -1.189 173.452 174.700 -0.099 0.000 1.208 81 T CA 0.124 62.180 62.100 -0.074 0.000 1.016 81 T CB 2.372 71.208 68.868 -0.054 0.000 1.192 81 T HN 0.908 nan 8.240 nan 0.000 0.491 82 V N 3.448 123.299 119.914 -0.105 0.000 2.733 82 V HA 0.775 4.895 4.120 0.001 0.000 0.306 82 V C -0.539 175.495 176.094 -0.099 0.000 1.084 82 V CA -0.781 61.449 62.300 -0.118 0.000 0.905 82 V CB 1.724 33.452 31.823 -0.157 0.000 1.010 82 V HN 0.841 nan 8.190 nan 0.000 0.424 83 V N 3.978 123.840 119.914 -0.086 0.000 2.769 83 V HA 0.975 5.096 4.120 0.001 0.000 0.312 83 V C 0.015 176.068 176.094 -0.068 0.000 1.061 83 V CA -0.086 62.171 62.300 -0.070 0.000 0.931 83 V CB 2.020 33.812 31.823 -0.052 0.000 1.010 83 V HN 1.184 nan 8.190 nan 0.000 0.433 84 A N 4.005 126.789 122.820 -0.060 0.000 2.337 84 A HA 0.608 4.928 4.320 0.001 0.000 0.331 84 A C -0.300 177.273 177.584 -0.019 0.000 1.137 84 A CA -0.666 51.343 52.037 -0.045 0.000 0.807 84 A CB 1.062 20.029 19.000 -0.054 0.000 1.250 84 A HN 0.909 nan 8.150 nan 0.000 0.468 85 D N 1.156 121.554 120.400 -0.004 0.000 2.423 85 D HA 0.252 4.892 4.640 0.001 0.000 0.238 85 D C 1.419 177.731 176.300 0.021 0.000 1.142 85 D CA 0.728 54.733 54.000 0.009 0.000 0.884 85 D CB 1.393 42.203 40.800 0.018 0.000 1.199 85 D HN 0.499 nan 8.370 nan 0.000 0.438 86 A N 3.758 126.588 122.820 0.018 0.000 1.933 86 A HA -0.114 4.207 4.320 0.001 0.000 0.218 86 A C 2.127 179.732 177.584 0.036 0.000 1.175 86 A CA 2.183 54.233 52.037 0.022 0.000 0.628 86 A CB -0.702 18.307 19.000 0.015 0.000 0.814 86 A HN 0.675 nan 8.150 nan 0.000 0.444 87 A N -0.538 122.304 122.820 0.036 0.000 1.865 87 A HA -0.090 4.231 4.320 0.001 0.000 0.217 87 A C 2.110 179.738 177.584 0.074 0.000 1.191 87 A CA 1.818 53.882 52.037 0.044 0.000 0.623 87 A CB -0.707 18.315 19.000 0.037 0.000 0.826 87 A HN 0.536 nan 8.150 nan 0.000 0.444 88 L N 0.047 121.327 121.223 0.095 0.000 2.042 88 L HA -0.087 4.254 4.340 0.001 0.000 0.210 88 L C 2.529 179.551 176.870 0.253 0.000 1.076 88 L CA 2.190 57.137 54.840 0.178 0.000 0.749 88 L CB -1.086 41.053 42.059 0.133 0.000 0.893 88 L HN 0.368 nan 8.230 nan 0.000 0.432 89 G N -1.871 107.015 108.800 0.144 0.000 2.422 89 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 89 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 89 G C 1.666 176.646 174.900 0.134 0.000 1.146 89 G CA 1.038 46.218 45.100 0.134 0.000 0.769 89 G HN 0.556 nan 8.290 nan 0.000 0.547 90 S N -0.250 115.503 115.700 0.088 0.000 2.414 90 S HA 0.004 4.475 4.470 0.001 0.000 0.227 90 S C 2.286 176.907 174.600 0.034 0.000 1.022 90 S CA 1.103 59.337 58.200 0.056 0.000 0.958 90 S CB -0.172 63.047 63.200 0.033 0.000 0.797 90 S HN 0.144 nan 8.310 nan 0.000 0.493 91 V N 2.120 122.045 119.914 0.017 0.000 2.392 91 V HA -0.216 3.905 4.120 0.001 0.000 0.249 91 V C 2.249 178.224 176.094 -0.198 0.000 1.059 91 V CA 2.436 64.681 62.300 -0.091 0.000 1.051 91 V CB -0.805 30.945 31.823 -0.122 0.000 0.658 91 V HN 0.667 nan 8.190 nan 0.000 0.455 92 H N 0.019 119.117 119.070 0.047 0.000 2.403 92 H HA 0.224 4.780 4.556 0.001 0.000 0.298 92 H C 2.224 177.574 175.328 0.037 0.000 1.059 92 H CA 1.221 57.296 56.048 0.045 0.000 1.363 92 H CB -0.467 29.368 29.762 0.121 0.000 1.410 92 H HN 0.501 nan 8.280 nan 0.000 0.528 93 A N 1.402 124.303 122.820 0.134 0.000 2.093 93 A HA -0.352 3.969 4.320 0.001 0.000 0.222 93 A C 2.166 179.772 177.584 0.037 0.000 1.162 93 A CA 1.843 53.931 52.037 0.085 0.000 0.655 93 A CB -0.622 18.417 19.000 0.065 0.000 0.805 93 A HN 0.703 nan 8.150 nan 0.000 0.461 94 Q N -0.045 119.755 119.800 0.000 0.000 1.935 94 Q HA -0.241 4.099 4.340 0.001 0.000 0.212 94 Q C 1.605 177.596 176.000 -0.015 0.000 1.008 94 Q CA 2.272 58.061 55.803 -0.024 0.000 0.868 94 Q CB -0.294 28.407 28.738 -0.062 0.000 0.946 94 Q HN 0.731 nan 8.270 nan 0.000 0.418 95 K N -3.086 117.300 120.400 -0.023 0.000 2.619 95 K HA 0.117 4.438 4.320 0.001 0.000 0.218 95 K C 1.700 178.288 176.600 -0.020 0.000 2.664 95 K CA 0.420 56.701 56.287 -0.010 0.000 1.426 95 K CB -1.019 31.474 32.500 -0.012 0.000 2.917 95 K HN 0.239 nan 8.250 nan 0.000 0.403 96 A N 2.184 124.971 122.820 -0.056 0.000 2.285 96 A HA 0.164 4.484 4.320 0.001 0.000 0.214 96 A C 0.813 178.353 177.584 -0.073 0.000 1.188 96 A CA 1.081 53.081 52.037 -0.062 0.000 0.707 96 A CB -0.650 18.299 19.000 -0.086 0.000 0.771 96 A HN 0.148 nan 8.150 nan 0.000 0.488 97 V N 2.530 122.406 119.914 -0.063 0.000 2.223 97 V HA 0.168 4.289 4.120 0.001 0.000 0.249 97 V C 0.805 176.919 176.094 0.033 0.000 1.233 97 V CA 0.341 62.586 62.300 -0.093 0.000 1.131 97 V CB -0.656 31.152 31.823 -0.026 0.000 1.298 97 V HN 0.587 nan 8.190 nan 0.000 0.498 98 T N -0.954 113.617 114.554 0.029 0.000 2.923 98 T HA 0.323 4.673 4.350 0.001 0.000 0.281 98 T C 0.860 175.691 174.700 0.219 0.000 0.995 98 T CA -0.743 61.421 62.100 0.107 0.000 0.985 98 T CB 1.671 70.573 68.868 0.056 0.000 1.114 98 T HN 0.328 nan 8.240 nan 0.000 0.548 99 D N 1.147 121.680 120.400 0.221 0.000 2.123 99 D HA -0.023 4.618 4.640 0.001 0.000 0.196 99 D C -0.656 175.779 176.300 0.224 0.000 0.992 99 D CA 1.341 55.497 54.000 0.260 0.000 0.833 99 D CB -1.520 39.365 40.800 0.142 0.000 0.954 99 D HN 0.448 nan 8.370 nan 0.000 0.455 100 P HA -0.083 nan 4.420 nan 0.000 0.218 100 P C 1.513 178.868 177.300 0.091 0.000 1.149 100 P CA 1.089 64.247 63.100 0.098 0.000 0.817 100 P CB 0.064 31.801 31.700 0.061 0.000 0.785 101 Q N -1.792 118.048 119.800 0.067 0.000 2.119 101 Q HA -0.097 4.244 4.340 0.001 0.000 0.201 101 Q C 1.998 178.007 176.000 0.016 0.000 0.972 101 Q CA 1.254 57.057 55.803 -0.000 0.000 0.847 101 Q CB -0.806 27.877 28.738 -0.091 0.000 0.903 101 Q HN 0.327 nan 8.270 nan 0.000 0.433 102 F N 0.394 120.418 119.950 0.123 0.000 2.216 102 F HA -0.182 4.345 4.527 0.001 0.000 0.300 102 F C 2.380 178.298 175.800 0.197 0.000 1.085 102 F CA 0.797 58.916 58.000 0.200 0.000 1.326 102 F CB -0.359 38.740 39.000 0.165 0.000 1.027 102 F HN -0.150 nan 8.300 nan 0.000 0.497 103 V N -1.256 118.820 119.914 0.271 0.000 2.379 103 V HA -0.217 3.904 4.120 0.001 0.000 0.245 103 V C 2.284 178.409 176.094 0.052 0.000 1.044 103 V CA 1.200 63.586 62.300 0.143 0.000 1.036 103 V CB -0.739 31.151 31.823 0.111 0.000 0.664 103 V HN 0.124 nan 8.190 nan 0.000 0.453 104 V N 0.163 120.104 119.914 0.045 0.000 2.255 104 V HA -0.255 3.866 4.120 0.001 0.000 0.247 104 V C 2.446 178.515 176.094 -0.041 0.000 1.051 104 V CA 2.228 64.526 62.300 -0.004 0.000 1.018 104 V CB -0.520 31.299 31.823 -0.007 0.000 0.641 104 V HN 0.430 nan 8.190 nan 0.000 0.445 105 V N -0.036 119.869 119.914 -0.016 0.000 2.626 105 V HA -0.256 3.864 4.120 0.001 0.000 0.252 105 V C 2.359 178.388 176.094 -0.109 0.000 1.067 105 V CA 2.190 64.479 62.300 -0.018 0.000 1.081 105 V CB -0.752 31.154 31.823 0.139 0.000 0.686 105 V HN 0.608 nan 8.190 nan 0.000 0.468 106 K N 0.624 120.847 120.400 -0.296 0.000 2.057 106 K HA -0.245 4.076 4.320 0.001 0.000 0.206 106 K C 2.221 178.660 176.600 -0.268 0.000 1.050 106 K CA 1.939 57.823 56.287 -0.671 0.000 0.935 106 K CB -0.129 32.021 32.500 -0.583 0.000 0.715 106 K HN 0.575 nan 8.250 nan 0.000 0.439 107 E N 0.090 120.213 120.200 -0.129 0.000 2.051 107 E HA -0.211 4.140 4.350 0.001 0.000 0.192 107 E C 1.820 178.394 176.600 -0.044 0.000 0.991 107 E CA 1.146 57.509 56.400 -0.062 0.000 0.799 107 E CB -0.199 29.478 29.700 -0.039 0.000 0.748 107 E HN 0.428 nan 8.360 nan 0.000 0.449 108 A N 1.354 124.150 122.820 -0.040 0.000 1.892 108 A HA -0.215 4.106 4.320 0.001 0.000 0.218 108 A C 2.241 179.965 177.584 0.234 0.000 1.188 108 A CA 1.663 53.705 52.037 0.009 0.000 0.631 108 A CB -0.915 17.949 19.000 -0.227 0.000 0.822 108 A HN 0.439 nan 8.150 nan 0.000 0.447 109 L N -0.395 120.970 121.223 0.237 0.000 2.017 109 L HA -0.142 4.199 4.340 0.001 0.000 0.208 109 L C 2.370 179.186 176.870 -0.090 0.000 1.073 109 L CA 1.730 56.583 54.840 0.021 0.000 0.745 109 L CB -0.262 41.628 42.059 -0.282 0.000 0.894 109 L HN 0.430 nan 8.230 nan 0.000 0.432 110 L N -0.330 120.843 121.223 -0.084 0.000 2.131 110 L HA -0.221 4.120 4.340 0.001 0.000 0.210 110 L C 2.617 179.406 176.870 -0.135 0.000 1.092 110 L CA 1.458 56.274 54.840 -0.040 0.000 0.759 110 L CB -0.662 41.445 42.059 0.080 0.000 0.903 110 L HN 0.319 nan 8.230 nan 0.000 0.435 111 K N -0.211 120.126 120.400 -0.106 0.000 2.283 111 K HA -0.116 4.205 4.320 0.001 0.000 0.202 111 K C 1.794 178.305 176.600 -0.149 0.000 1.048 111 K CA 1.401 57.594 56.287 -0.157 0.000 0.948 111 K CB 0.106 32.559 32.500 -0.077 0.000 0.742 111 K HN 0.244 nan 8.250 nan 0.000 0.458 112 T N 1.296 115.817 114.554 -0.055 0.000 2.978 112 T HA 0.017 4.368 4.350 0.001 0.000 0.262 112 T C 1.683 176.249 174.700 -0.223 0.000 1.063 112 T CA 0.397 62.469 62.100 -0.048 0.000 1.140 112 T CB 0.124 69.064 68.868 0.120 0.000 0.886 112 T HN 0.085 nan 8.240 nan 0.000 0.470 113 I N 1.599 122.019 120.570 -0.250 0.000 2.286 113 I HA -0.011 4.160 4.170 0.001 0.000 0.245 113 I C 2.384 178.376 176.117 -0.208 0.000 1.104 113 I CA 1.237 62.382 61.300 -0.258 0.000 1.397 113 I CB -0.903 36.885 38.000 -0.352 0.000 1.072 113 I HN 0.230 nan 8.210 nan 0.000 0.417 114 K N 1.383 121.503 120.400 -0.466 0.000 2.032 114 K HA -0.185 4.136 4.320 0.001 0.000 0.209 114 K C 2.203 178.571 176.600 -0.386 0.000 1.048 114 K CA 1.783 57.610 56.287 -0.768 0.000 0.927 114 K CB -0.033 31.637 32.500 -1.383 0.000 0.712 114 K HN 0.225 nan 8.250 nan 0.000 0.441 115 A N 0.856 123.485 122.820 -0.317 0.000 1.902 115 A HA -0.119 4.201 4.320 0.001 0.000 0.217 115 A C 2.323 179.773 177.584 -0.225 0.000 1.181 115 A CA 2.006 53.931 52.037 -0.186 0.000 0.623 115 A CB -0.852 18.099 19.000 -0.081 0.000 0.818 115 A HN 0.510 nan 8.150 nan 0.000 0.443 116 A N -0.275 122.243 122.820 -0.503 0.000 1.929 116 A HA 0.076 4.396 4.320 0.001 0.000 0.216 116 A C 2.170 179.628 177.584 -0.211 0.000 1.176 116 A CA 1.805 53.431 52.037 -0.686 0.000 0.628 116 A CB -0.979 17.424 19.000 -0.995 0.000 0.816 116 A HN 1.136 nan 8.150 nan 0.000 0.444 117 V N -2.935 116.926 119.914 -0.088 0.000 3.306 117 V HA 0.409 4.529 4.120 0.001 0.000 0.264 117 V C 1.629 177.768 176.094 0.075 0.000 1.149 117 V CA 0.583 62.916 62.300 0.055 0.000 1.143 117 V CB -1.550 30.386 31.823 0.189 0.000 0.767 117 V HN 1.319 nan 8.190 nan 0.000 0.476 118 G N 1.323 110.140 108.800 0.029 0.000 2.651 118 G HA2 -0.441 3.520 3.960 0.001 0.000 0.315 118 G HA3 -0.441 3.520 3.960 0.001 0.000 0.315 118 G C 0.525 175.482 174.900 0.097 0.000 1.258 118 G CA 0.870 45.995 45.100 0.042 0.000 1.002 118 G HN 0.445 nan 8.290 nan 0.000 0.551 119 D N 0.752 121.205 120.400 0.089 0.000 2.219 119 D HA 0.010 4.651 4.640 0.001 0.000 0.205 119 D C 2.297 178.679 176.300 0.136 0.000 0.970 119 D CA 1.224 55.287 54.000 0.105 0.000 0.851 119 D CB -0.146 40.696 40.800 0.070 0.000 0.943 119 D HN 0.471 nan 8.370 nan 0.000 0.488 120 K N -0.029 120.453 120.400 0.137 0.000 2.611 120 K HA -0.013 4.308 4.320 0.001 0.000 0.193 120 K C 0.433 177.142 176.600 0.181 0.000 1.026 120 K CA -0.232 56.133 56.287 0.130 0.000 1.063 120 K CB 0.004 32.568 32.500 0.105 0.000 0.839 120 K HN 0.234 nan 8.250 nan 0.000 0.505 121 W N 1.761 123.076 121.300 0.026 0.000 2.218 121 W HA 0.155 4.816 4.660 0.001 0.000 0.326 121 W C -0.254 176.284 176.519 0.032 0.000 1.276 121 W CA 0.287 57.651 57.345 0.030 0.000 1.210 121 W CB 0.787 30.256 29.460 0.016 0.000 1.143 121 W HN 0.071 nan 8.180 nan 0.000 0.563 122 S N 2.449 117.662 115.700 -0.811 0.000 2.587 122 S HA 0.067 4.538 4.470 0.001 0.000 0.269 122 S C 0.041 174.198 174.600 -0.738 0.000 1.154 122 S CA -0.426 57.429 58.200 -0.575 0.000 0.824 122 S CB 1.617 64.662 63.200 -0.258 0.000 1.118 122 S HN 0.568 nan 8.310 nan 0.000 0.462 123 D N 0.604 120.766 120.400 -0.397 0.000 2.149 123 D HA -0.133 4.508 4.640 0.001 0.000 0.198 123 D C 1.485 177.637 176.300 -0.246 0.000 0.990 123 D CA 2.140 55.974 54.000 -0.276 0.000 0.839 123 D CB 0.017 40.740 40.800 -0.129 0.000 0.948 123 D HN 0.682 nan 8.370 nan 0.000 0.460 124 E N -0.760 119.310 120.200 -0.217 0.000 2.106 124 E HA -0.133 4.218 4.350 0.001 0.000 0.192 124 E C 1.973 178.472 176.600 -0.169 0.000 0.984 124 E CA 0.507 56.808 56.400 -0.165 0.000 0.806 124 E CB -0.095 29.523 29.700 -0.137 0.000 0.750 124 E HN 0.276 nan 8.360 nan 0.000 0.458 125 L N 0.649 121.731 121.223 -0.235 0.000 2.056 125 L HA -0.127 4.214 4.340 0.001 0.000 0.207 125 L C 2.288 179.118 176.870 -0.067 0.000 1.078 125 L CA 1.748 56.508 54.840 -0.134 0.000 0.749 125 L CB -0.734 41.227 42.059 -0.164 0.000 0.901 125 L HN -0.033 nan 8.230 nan 0.000 0.433 126 S N -0.585 114.888 115.700 -0.379 0.000 2.353 126 S HA -0.270 4.200 4.470 0.001 0.000 0.222 126 S C 2.270 176.919 174.600 0.081 0.000 1.035 126 S CA 1.499 59.613 58.200 -0.143 0.000 1.025 126 S CB -0.388 62.676 63.200 -0.226 0.000 0.902 126 S HN 0.523 nan 8.310 nan 0.000 0.440 127 R N 1.441 121.939 120.500 -0.002 0.000 2.103 127 R HA 0.034 4.375 4.340 0.001 0.000 0.242 127 R C 2.222 178.564 176.300 0.071 0.000 1.142 127 R CA 1.947 58.065 56.100 0.030 0.000 0.960 127 R CB -1.200 29.081 30.300 -0.031 0.000 0.858 127 R HN 0.437 nan 8.270 nan 0.000 0.439 128 A N -1.138 121.703 122.820 0.034 0.000 1.933 128 A HA -0.141 4.180 4.320 0.001 0.000 0.218 128 A C 2.044 179.701 177.584 0.122 0.000 1.175 128 A CA 1.403 53.460 52.037 0.034 0.000 0.628 128 A CB -0.960 17.973 19.000 -0.112 0.000 0.814 128 A HN 0.564 nan 8.150 nan 0.000 0.444 129 W N 0.109 121.482 121.300 0.122 0.000 2.418 129 W HA 0.004 4.664 4.660 0.001 0.000 0.292 129 W C 2.318 178.911 176.519 0.123 0.000 1.213 129 W CA 1.103 58.518 57.345 0.117 0.000 1.283 129 W CB -0.130 29.393 29.460 0.106 0.000 1.119 129 W HN 0.420 nan 8.180 nan 0.000 0.542 130 E N 0.021 120.412 120.200 0.319 0.000 2.038 130 E HA -0.237 4.114 4.350 0.001 0.000 0.195 130 E C 2.023 178.757 176.600 0.223 0.000 1.000 130 E CA 1.968 58.507 56.400 0.232 0.000 0.803 130 E CB -0.683 29.113 29.700 0.159 0.000 0.750 130 E HN 0.072 nan 8.360 nan 0.000 0.448 131 V N 1.312 121.336 119.914 0.184 0.000 2.427 131 V HA -0.245 3.875 4.120 0.001 0.000 0.248 131 V C 2.294 178.433 176.094 0.075 0.000 1.051 131 V CA 1.738 64.123 62.300 0.142 0.000 1.048 131 V CB -0.712 31.228 31.823 0.196 0.000 0.666 131 V HN 0.317 nan 8.190 nan 0.000 0.456 132 A N -0.854 122.001 122.820 0.059 0.000 1.898 132 A HA -0.240 4.081 4.320 0.001 0.000 0.216 132 A C 2.167 179.727 177.584 -0.040 0.000 1.181 132 A CA 1.955 53.920 52.037 -0.121 0.000 0.620 132 A CB -0.689 18.174 19.000 -0.229 0.000 0.819 132 A HN 0.630 nan 8.150 nan 0.000 0.442 133 Y N 0.953 121.248 120.300 -0.008 0.000 2.184 133 Y HA -0.160 4.391 4.550 0.001 0.000 0.290 133 Y C 1.785 177.673 175.900 -0.020 0.000 1.129 133 Y CA 1.957 60.063 58.100 0.011 0.000 1.144 133 Y CB -0.186 38.322 38.460 0.081 0.000 0.995 133 Y HN 0.319 nan 8.280 nan 0.000 0.513 134 D N 0.006 120.505 120.400 0.165 0.000 2.178 134 D HA -0.143 4.497 4.640 0.001 0.000 0.201 134 D C 1.952 178.184 176.300 -0.113 0.000 0.980 134 D CA 1.302 55.331 54.000 0.049 0.000 0.842 134 D CB -0.074 40.790 40.800 0.106 0.000 0.948 134 D HN 0.440 nan 8.370 nan 0.000 0.472 135 E N 0.030 120.164 120.200 -0.111 0.000 2.152 135 E HA -0.075 4.275 4.350 0.001 0.000 0.192 135 E C 2.106 178.584 176.600 -0.204 0.000 0.983 135 E CA 0.143 56.456 56.400 -0.144 0.000 0.818 135 E CB -0.210 29.411 29.700 -0.132 0.000 0.758 135 E HN 0.248 nan 8.360 nan 0.000 0.467 136 L N 0.546 121.614 121.223 -0.257 0.000 2.240 136 L HA 0.092 4.432 4.340 0.001 0.000 0.211 136 L C 2.051 178.705 176.870 -0.359 0.000 1.106 136 L CA 1.315 55.987 54.840 -0.281 0.000 0.793 136 L CB -0.390 41.506 42.059 -0.271 0.000 0.927 136 L HN 0.004 nan 8.230 nan 0.000 0.446 137 A N -0.396 122.116 122.820 -0.514 0.000 1.898 137 A HA -0.035 4.285 4.320 0.001 0.000 0.216 137 A C 2.434 179.633 177.584 -0.641 0.000 1.181 137 A CA 1.477 53.079 52.037 -0.725 0.000 0.620 137 A CB -1.032 17.438 19.000 -0.883 0.000 0.819 137 A HN 0.496 nan 8.150 nan 0.000 0.442 138 A N -0.190 122.373 122.820 -0.428 0.000 1.930 138 A HA 0.199 4.519 4.320 0.001 0.000 0.217 138 A C 2.445 179.896 177.584 -0.223 0.000 1.175 138 A CA 1.932 53.792 52.037 -0.295 0.000 0.627 138 A CB -0.858 18.024 19.000 -0.198 0.000 0.815 138 A HN 0.995 nan 8.150 nan 0.000 0.443 139 A N -0.249 122.445 122.820 -0.209 0.000 1.930 139 A HA 0.009 4.330 4.320 0.001 0.000 0.217 139 A C 2.092 179.598 177.584 -0.131 0.000 1.175 139 A CA 1.337 53.284 52.037 -0.149 0.000 0.627 139 A CB -0.493 18.422 19.000 -0.141 0.000 0.815 139 A HN 0.482 nan 8.150 nan 0.000 0.443 140 I N -0.593 119.875 120.570 -0.169 0.000 2.252 140 I HA -0.230 3.941 4.170 0.001 0.000 0.245 140 I C 2.337 178.420 176.117 -0.058 0.000 1.102 140 I CA 1.363 62.601 61.300 -0.102 0.000 1.385 140 I CB -0.199 37.721 38.000 -0.133 0.000 1.064 140 I HN 0.261 nan 8.210 nan 0.000 0.414 141 K N 0.334 120.656 120.400 -0.130 0.000 2.211 141 K HA -0.161 4.160 4.320 0.001 0.000 0.203 141 K C 1.692 178.265 176.600 -0.045 0.000 1.050 141 K CA 0.832 57.076 56.287 -0.071 0.000 0.945 141 K CB 0.029 32.431 32.500 -0.164 0.000 0.732 141 K HN -0.061 nan 8.250 nan 0.000 0.451 142 K N 0.242 120.602 120.400 -0.067 0.000 2.404 142 K HA 0.191 4.512 4.320 0.001 0.000 0.194 142 K C -0.034 176.549 176.600 -0.028 0.000 1.023 142 K CA -0.119 56.140 56.287 -0.047 0.000 1.094 142 K CB 0.391 32.854 32.500 -0.061 0.000 0.841 142 K HN 0.124 nan 8.250 nan 0.000 0.523 143 A N 0.000 122.809 122.820 -0.018 0.000 2.254 143 A HA 0.000 4.321 4.320 0.001 0.000 0.244 143 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 143 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486