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 1f9z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 R N 0.841 121.333 120.500 -0.013 0.000 2.734 2 R HA 0.766 5.105 4.340 -0.001 0.000 0.271 2 R C -2.114 174.174 176.300 -0.019 0.000 1.021 2 R CA -1.034 55.060 56.100 -0.010 0.000 0.893 2 R CB 1.397 31.696 30.300 -0.001 0.000 1.244 2 R HN 0.536 nan 8.270 nan 0.000 0.464 3 L N 2.217 123.432 121.223 -0.014 0.000 2.361 3 L HA 0.190 4.530 4.340 -0.001 0.000 0.278 3 L C 1.191 178.050 176.870 -0.018 0.000 1.113 3 L CA 0.066 54.892 54.840 -0.024 0.000 0.849 3 L CB 0.896 42.951 42.059 -0.006 0.000 1.155 3 L HN 0.628 nan 8.230 nan 0.000 0.452 4 L N 3.802 124.989 121.223 -0.060 0.000 2.130 4 L HA 0.158 4.498 4.340 -0.001 0.000 0.200 4 L C 0.504 177.423 176.870 0.083 0.000 1.075 4 L CA 0.315 55.144 54.840 -0.017 0.000 0.768 4 L CB -0.095 41.924 42.059 -0.068 0.000 0.933 4 L HN 0.728 nan 8.230 nan 0.000 0.451 5 H N -3.133 115.960 119.070 0.039 0.000 2.967 5 H HA 0.327 4.883 4.556 -0.001 0.000 0.318 5 H C -1.492 173.833 175.328 -0.006 0.000 1.375 5 H CA -0.841 55.229 56.048 0.038 0.000 1.132 5 H CB 1.398 31.224 29.762 0.106 0.000 1.848 5 H HN -0.279 nan 8.280 nan 0.000 0.524 6 T N 2.697 117.344 114.554 0.154 0.000 2.792 6 T HA 0.276 4.625 4.350 -0.001 0.000 0.280 6 T C -0.000 174.688 174.700 -0.019 0.000 0.990 6 T CA -0.747 61.375 62.100 0.037 0.000 0.960 6 T CB 1.162 70.029 68.868 -0.002 0.000 0.939 6 T HN 0.438 nan 8.240 nan 0.000 0.439 7 M N 5.010 124.580 119.600 -0.049 0.000 2.180 7 M HA 0.528 5.008 4.480 -0.001 0.000 0.350 7 M C -1.816 174.296 176.300 -0.314 0.000 1.125 7 M CA -0.809 54.383 55.300 -0.181 0.000 1.031 7 M CB 0.262 32.785 32.600 -0.128 0.000 1.623 7 M HN 0.585 nan 8.290 nan 0.000 0.451 8 L N 5.256 126.244 121.223 -0.392 0.000 2.385 8 L HA 0.549 4.889 4.340 -0.001 0.000 0.273 8 L C -0.173 176.523 176.870 -0.290 0.000 0.990 8 L CA -0.810 53.744 54.840 -0.476 0.000 0.821 8 L CB 2.165 43.707 42.059 -0.862 0.000 1.279 8 L HN 0.674 nan 8.230 nan 0.000 0.412 9 R N 2.169 122.511 120.500 -0.263 0.000 2.347 9 R HA 0.444 4.784 4.340 -0.001 0.000 0.304 9 R C -0.431 175.816 176.300 -0.089 0.000 1.072 9 R CA -0.396 55.481 56.100 -0.372 0.000 0.980 9 R CB 1.234 30.901 30.300 -1.054 0.000 0.986 9 R HN 0.492 nan 8.270 nan 0.000 0.448 10 V N -0.387 119.614 119.914 0.145 0.000 2.815 10 V HA 0.595 4.715 4.120 -0.001 0.000 0.314 10 V C 0.917 177.288 176.094 0.462 0.000 1.064 10 V CA -0.589 61.898 62.300 0.313 0.000 0.952 10 V CB 1.793 33.765 31.823 0.248 0.000 1.020 10 V HN 0.817 nan 8.190 nan 0.000 0.439 11 G N 0.647 109.665 108.800 0.363 0.000 2.551 11 G HA2 0.096 4.055 3.960 -0.001 0.000 0.216 11 G HA3 0.096 4.055 3.960 -0.001 0.000 0.216 11 G C 0.213 175.293 174.900 0.300 0.000 1.137 11 G CA 0.983 46.283 45.100 0.332 0.000 0.798 11 G HN 0.892 nan 8.290 nan 0.000 0.536 12 D N -0.680 119.821 120.400 0.169 0.000 2.478 12 D HA 0.146 4.786 4.640 -0.001 0.000 0.240 12 D C 0.944 177.211 176.300 -0.055 0.000 1.364 12 D CA -0.728 53.245 54.000 -0.045 0.000 0.987 12 D CB 1.365 42.150 40.800 -0.024 0.000 1.328 12 D HN -0.135 nan 8.370 nan 0.000 0.584 13 L N 3.958 125.050 121.223 -0.218 0.000 1.971 13 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 13 L C 2.214 179.074 176.870 -0.017 0.000 1.072 13 L CA 2.219 57.016 54.840 -0.071 0.000 0.758 13 L CB -0.643 41.361 42.059 -0.091 0.000 0.889 13 L HN 0.551 nan 8.230 nan 0.000 0.433 14 Q N -0.508 119.258 119.800 -0.057 0.000 2.124 14 Q HA -0.241 4.098 4.340 -0.001 0.000 0.202 14 Q C 2.425 178.446 176.000 0.036 0.000 0.977 14 Q CA 1.901 57.701 55.803 -0.006 0.000 0.850 14 Q CB -0.301 28.421 28.738 -0.026 0.000 0.901 14 Q HN 0.471 nan 8.270 nan 0.000 0.429 15 R N -0.896 119.619 120.500 0.026 0.000 2.081 15 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 15 R C 2.101 178.473 176.300 0.119 0.000 1.131 15 R CA 1.794 57.928 56.100 0.057 0.000 0.960 15 R CB -0.283 30.037 30.300 0.034 0.000 0.856 15 R HN 0.232 nan 8.270 nan 0.000 0.436 16 S N 0.579 116.362 115.700 0.138 0.000 2.368 16 S HA -0.054 4.416 4.470 -0.001 0.000 0.224 16 S C 1.899 176.696 174.600 0.329 0.000 1.029 16 S CA 1.203 59.559 58.200 0.260 0.000 0.988 16 S CB -0.150 63.208 63.200 0.262 0.000 0.838 16 S HN 0.292 nan 8.310 nan 0.000 0.462 17 I N 1.963 122.650 120.570 0.194 0.000 2.208 17 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 17 I C 2.019 178.235 176.117 0.165 0.000 1.097 17 I CA 1.213 62.614 61.300 0.168 0.000 1.363 17 I CB -0.467 37.587 38.000 0.089 0.000 1.051 17 I HN 0.175 nan 8.210 nan 0.000 0.413 18 D N 0.508 120.988 120.400 0.134 0.000 2.117 18 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 18 D C 1.914 178.274 176.300 0.100 0.000 0.987 18 D CA 1.298 55.357 54.000 0.098 0.000 0.829 18 D CB -0.371 40.480 40.800 0.085 0.000 0.961 18 D HN 0.260 nan 8.370 nan 0.000 0.460 19 F N 0.503 120.446 119.950 -0.012 0.000 2.051 19 F HA -0.264 4.262 4.527 -0.001 0.000 0.296 19 F C 2.164 177.853 175.800 -0.186 0.000 1.122 19 F CA 1.473 59.398 58.000 -0.126 0.000 1.201 19 F CB -0.550 38.321 39.000 -0.215 0.000 0.978 19 F HN -0.068 nan 8.300 nan 0.000 0.472 20 Y N 0.504 120.887 120.300 0.139 0.000 2.224 20 Y HA -0.220 4.330 4.550 -0.001 0.000 0.289 20 Y C 2.818 178.651 175.900 -0.112 0.000 1.146 20 Y CA 1.944 60.037 58.100 -0.011 0.000 1.182 20 Y CB -1.189 37.294 38.460 0.037 0.000 0.983 20 Y HN 0.245 nan 8.280 nan 0.000 0.524 21 T N -2.358 112.231 114.554 0.059 0.000 2.837 21 T HA -0.046 4.304 4.350 -0.001 0.000 0.248 21 T C 1.719 176.397 174.700 -0.036 0.000 1.033 21 T CA 0.911 63.013 62.100 0.003 0.000 1.150 21 T CB -0.309 68.574 68.868 0.025 0.000 0.865 21 T HN 0.151 nan 8.240 nan 0.000 0.425 22 K N 0.870 121.245 120.400 -0.041 0.000 2.097 22 K HA 0.055 4.374 4.320 -0.001 0.000 0.205 22 K C 2.378 178.910 176.600 -0.113 0.000 1.050 22 K CA 1.169 57.422 56.287 -0.055 0.000 0.938 22 K CB -0.331 32.151 32.500 -0.030 0.000 0.718 22 K HN 0.228 nan 8.250 nan 0.000 0.442 23 V N 1.218 120.992 119.914 -0.234 0.000 2.426 23 V HA -0.082 4.038 4.120 -0.001 0.000 0.242 23 V C 2.006 177.909 176.094 -0.317 0.000 1.036 23 V CA 1.107 63.201 62.300 -0.343 0.000 1.044 23 V CB -0.255 31.178 31.823 -0.650 0.000 0.688 23 V HN 0.197 nan 8.190 nan 0.000 0.462 24 L N 0.508 121.516 121.223 -0.358 0.000 2.418 24 L HA 0.298 4.638 4.340 -0.001 0.000 0.218 24 L C 1.814 178.719 176.870 0.058 0.000 1.125 24 L CA 1.001 55.751 54.840 -0.151 0.000 0.835 24 L CB -0.368 41.604 42.059 -0.144 0.000 0.953 24 L HN 0.598 nan 8.230 nan 0.000 0.454 25 G N -0.343 108.466 108.800 0.014 0.000 2.157 25 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 25 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 25 G C 0.375 175.320 174.900 0.076 0.000 0.979 25 G CA 0.035 45.199 45.100 0.108 0.000 0.650 25 G HN 0.174 nan 8.290 nan 0.000 0.529 26 M N -0.401 119.104 119.600 -0.157 0.000 2.036 26 M HA 0.459 4.939 4.480 -0.001 0.000 0.276 26 M C 0.662 176.904 176.300 -0.097 0.000 1.262 26 M CA 0.206 55.306 55.300 -0.334 0.000 1.097 26 M CB 0.409 32.773 32.600 -0.392 0.000 1.386 26 M HN -0.080 nan 8.290 nan 0.000 0.482 27 K N 1.299 121.654 120.400 -0.075 0.000 2.328 27 K HA 0.480 4.800 4.320 -0.001 0.000 0.246 27 K C -1.393 175.205 176.600 -0.003 0.000 0.955 27 K CA -0.952 55.327 56.287 -0.012 0.000 0.817 27 K CB 1.943 34.450 32.500 0.012 0.000 1.208 27 K HN 0.448 nan 8.250 nan 0.000 0.432 28 L N 3.454 124.688 121.223 0.018 0.000 2.315 28 L HA 0.154 4.494 4.340 -0.001 0.000 0.283 28 L C 0.584 177.480 176.870 0.042 0.000 1.089 28 L CA 0.443 55.303 54.840 0.035 0.000 0.833 28 L CB -0.045 42.038 42.059 0.041 0.000 1.170 28 L HN 0.658 nan 8.230 nan 0.000 0.442 29 L N 4.919 126.179 121.223 0.061 0.000 2.253 29 L HA 0.276 4.616 4.340 -0.001 0.000 0.205 29 L C 0.789 177.689 176.870 0.050 0.000 1.078 29 L CA 0.231 55.101 54.840 0.050 0.000 0.805 29 L CB -0.304 41.784 42.059 0.048 0.000 0.963 29 L HN 0.782 nan 8.230 nan 0.000 0.459 30 R N -0.786 119.778 120.500 0.106 0.000 2.753 30 R HA 0.476 4.816 4.340 -0.001 0.000 0.272 30 R C -1.300 175.123 176.300 0.205 0.000 1.034 30 R CA -0.460 55.703 56.100 0.104 0.000 0.869 30 R CB 1.087 31.392 30.300 0.008 0.000 1.264 30 R HN -0.101 nan 8.270 nan 0.000 0.481 31 T N -1.236 113.414 114.554 0.161 0.000 2.865 31 T HA 0.836 5.186 4.350 -0.001 0.000 0.294 31 T C -0.613 174.187 174.700 0.167 0.000 1.119 31 T CA -0.205 62.004 62.100 0.182 0.000 1.007 31 T CB 1.768 70.711 68.868 0.124 0.000 1.225 31 T HN 1.209 nan 8.240 nan 0.000 0.515 32 S N -0.287 115.521 115.700 0.180 0.000 2.611 32 S HA 0.770 5.239 4.470 -0.001 0.000 0.268 32 S C -1.898 172.788 174.600 0.144 0.000 1.156 32 S CA -1.061 57.229 58.200 0.149 0.000 0.817 32 S CB 1.708 65.005 63.200 0.162 0.000 1.122 32 S HN 1.313 nan 8.310 nan 0.000 0.466 33 E N 0.576 120.831 120.200 0.093 0.000 2.356 33 E HA 0.663 5.013 4.350 -0.001 0.000 0.275 33 E C -1.564 174.986 176.600 -0.084 0.000 0.904 33 E CA -0.774 55.683 56.400 0.095 0.000 0.757 33 E CB 1.443 31.310 29.700 0.279 0.000 1.232 33 E HN 0.539 nan 8.360 nan 0.000 0.442 34 N N 2.736 121.203 118.700 -0.389 0.000 2.519 34 N HA 0.283 5.023 4.740 -0.001 0.000 0.286 34 N C -2.206 172.973 175.510 -0.550 0.000 1.079 34 N CA -2.133 50.627 53.050 -0.482 0.000 0.878 34 N CB 2.017 40.012 38.487 -0.820 0.000 1.375 34 N HN 0.307 nan 8.380 nan 0.000 0.514 35 P HA -0.028 nan 4.420 nan 0.000 0.222 35 P C 0.959 178.110 177.300 -0.248 0.000 1.153 35 P CA 0.824 63.855 63.100 -0.116 0.000 0.798 35 P CB 0.780 32.525 31.700 0.074 0.000 0.796 36 E N -0.368 119.629 120.200 -0.338 0.000 2.051 36 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 36 E C 1.093 177.326 176.600 -0.612 0.000 0.991 36 E CA 1.216 57.297 56.400 -0.533 0.000 0.799 36 E CB -0.315 28.890 29.700 -0.825 0.000 0.748 36 E HN 0.228 nan 8.360 nan 0.000 0.449 37 Y N 0.022 120.216 120.300 -0.176 0.000 2.457 37 Y HA 0.285 4.838 4.550 0.005 0.000 0.263 37 Y C -0.073 175.679 175.900 -0.245 0.000 1.164 37 Y CA 0.095 58.138 58.100 -0.095 0.000 1.274 37 Y CB 0.434 38.983 38.460 0.148 0.000 1.097 37 Y HN -0.122 nan 8.280 nan 0.000 0.523 38 K N 0.266 120.322 120.400 -0.573 0.000 3.372 38 K HA -0.233 4.087 4.320 -0.001 0.000 0.272 38 K C -1.304 174.490 176.600 -1.343 0.000 1.037 38 K CA 0.666 56.266 56.287 -1.145 0.000 0.777 38 K CB -2.592 29.663 32.500 -0.408 0.000 1.347 38 K HN 0.619 nan 8.250 nan 0.000 0.460 39 Y N -3.493 115.941 120.300 -1.444 0.000 2.638 39 Y HA 0.720 5.269 4.550 -0.000 0.000 0.335 39 Y C -0.721 175.043 175.900 -0.226 0.000 1.155 39 Y CA -1.198 56.408 58.100 -0.824 0.000 1.046 39 Y CB 1.473 39.728 38.460 -0.342 0.000 1.303 39 Y HN -0.045 nan 8.280 nan 0.000 0.460 40 S N 1.811 117.741 115.700 0.384 0.000 2.548 40 S HA 0.804 5.274 4.470 -0.001 0.000 0.286 40 S C -1.279 173.550 174.600 0.383 0.000 1.098 40 S CA -0.867 57.595 58.200 0.437 0.000 0.930 40 S CB 1.621 65.156 63.200 0.557 0.000 1.070 40 S HN 0.650 nan 8.310 nan 0.000 0.480 41 L N 1.422 122.804 121.223 0.265 0.000 2.354 41 L HA 0.933 5.273 4.340 -0.001 0.000 0.264 41 L C -0.523 176.378 176.870 0.052 0.000 1.008 41 L CA -0.979 53.919 54.840 0.097 0.000 0.819 41 L CB 1.972 44.083 42.059 0.085 0.000 1.339 41 L HN 0.777 nan 8.230 nan 0.000 0.420 42 A N 1.777 124.532 122.820 -0.109 0.000 2.381 42 A HA 0.779 5.099 4.320 -0.001 0.000 0.299 42 A C -1.468 175.971 177.584 -0.242 0.000 1.049 42 A CA -0.315 51.692 52.037 -0.049 0.000 0.715 42 A CB 0.832 19.829 19.000 -0.006 0.000 1.222 42 A HN 0.443 nan 8.150 nan 0.000 0.428 43 F N 2.134 122.044 119.950 -0.066 0.000 2.415 43 F HA 0.530 5.056 4.527 -0.001 0.000 0.348 43 F C 0.523 176.269 175.800 -0.090 0.000 1.119 43 F CA -0.420 57.516 58.000 -0.106 0.000 1.069 43 F CB 2.099 41.036 39.000 -0.104 0.000 1.124 43 F HN 0.491 nan 8.300 nan 0.000 0.472 44 V N 0.760 120.672 119.914 -0.003 0.000 2.680 44 V HA 1.095 5.215 4.120 -0.001 0.000 0.309 44 V C -0.340 175.704 176.094 -0.083 0.000 1.052 44 V CA -0.579 61.692 62.300 -0.049 0.000 0.908 44 V CB 1.263 33.027 31.823 -0.098 0.000 1.001 44 V HN 0.971 nan 8.190 nan 0.000 0.431 45 G N 1.737 110.471 108.800 -0.111 0.000 2.506 45 G HA2 0.440 4.399 3.960 -0.001 0.000 0.292 45 G HA3 0.440 4.399 3.960 -0.001 0.000 0.292 45 G C -1.268 173.529 174.900 -0.173 0.000 1.425 45 G CA -0.456 44.557 45.100 -0.145 0.000 0.788 45 G HN 0.636 nan 8.290 nan 0.000 0.490 46 Y N 0.138 120.467 120.300 0.048 0.000 2.490 46 Y HA 0.450 5.000 4.550 -0.000 0.000 0.281 46 Y C 1.611 177.529 175.900 0.030 0.000 1.174 46 Y CA 0.568 58.691 58.100 0.038 0.000 1.295 46 Y CB 0.781 39.261 38.460 0.033 0.000 1.062 46 Y HN 0.788 nan 8.280 nan 0.000 0.522 47 G N -0.792 108.096 108.800 0.146 0.000 2.623 47 G HA2 0.449 4.409 3.960 -0.001 0.000 0.290 47 G HA3 0.449 4.409 3.960 -0.001 0.000 0.290 47 G C -3.154 171.782 174.900 0.061 0.000 1.437 47 G CA -1.557 43.600 45.100 0.096 0.000 0.798 47 G HN -0.369 nan 8.290 nan 0.000 0.488 48 P HA 0.177 nan 4.420 nan 0.000 0.270 48 P C 0.568 177.880 177.300 0.020 0.000 1.223 48 P CA -0.042 63.070 63.100 0.021 0.000 0.785 48 P CB 1.125 32.832 31.700 0.011 0.000 0.923 49 E N 0.103 120.303 120.200 -0.001 0.000 2.209 49 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 49 E C 1.407 178.010 176.600 0.004 0.000 0.993 49 E CA 1.829 58.228 56.400 -0.001 0.000 0.819 49 E CB -0.476 29.187 29.700 -0.062 0.000 0.745 49 E HN 0.635 nan 8.360 nan 0.000 0.477 50 T N -2.090 112.462 114.554 -0.003 0.000 3.088 50 T HA 0.028 4.378 4.350 -0.001 0.000 0.259 50 T C 1.474 176.180 174.700 0.010 0.000 1.122 50 T CA 0.487 62.587 62.100 0.000 0.000 1.095 50 T CB 0.139 69.004 68.868 -0.006 0.000 0.930 50 T HN 0.122 nan 8.240 nan 0.000 0.508 51 E N 0.170 120.381 120.200 0.019 0.000 2.372 51 E HA 0.170 4.520 4.350 -0.001 0.000 0.201 51 E C 0.360 176.981 176.600 0.035 0.000 0.938 51 E CA 0.237 56.652 56.400 0.025 0.000 0.944 51 E CB 0.547 30.264 29.700 0.028 0.000 0.937 51 E HN 0.487 nan 8.360 nan 0.000 0.495 52 E N -0.029 120.199 120.200 0.046 0.000 2.450 52 E HA 0.570 4.919 4.350 -0.001 0.000 0.272 52 E C -1.029 175.612 176.600 0.069 0.000 0.967 52 E CA -0.891 55.546 56.400 0.061 0.000 0.818 52 E CB 1.366 31.118 29.700 0.087 0.000 1.401 52 E HN 0.023 nan 8.360 nan 0.000 0.450 53 A N 0.674 123.541 122.820 0.079 0.000 2.327 53 A HA 0.603 4.923 4.320 -0.001 0.000 0.283 53 A C 0.293 177.941 177.584 0.105 0.000 1.127 53 A CA -0.345 51.745 52.037 0.088 0.000 0.810 53 A CB 0.343 19.387 19.000 0.074 0.000 1.066 53 A HN 0.411 nan 8.150 nan 0.000 0.492 54 V N 0.239 120.230 119.914 0.128 0.000 3.119 54 V HA 0.779 4.899 4.120 -0.001 0.000 0.309 54 V C -0.415 175.719 176.094 0.068 0.000 1.304 54 V CA -0.984 61.374 62.300 0.096 0.000 1.057 54 V CB 1.281 33.178 31.823 0.122 0.000 1.150 54 V HN 0.704 nan 8.190 nan 0.000 0.474 55 I N 0.779 121.324 120.570 -0.042 0.000 2.509 55 I HA 0.514 4.684 4.170 -0.001 0.000 0.293 55 I C -0.537 175.395 176.117 -0.308 0.000 1.020 55 I CA -0.270 60.925 61.300 -0.175 0.000 1.088 55 I CB 1.949 39.736 38.000 -0.354 0.000 1.267 55 I HN 0.853 nan 8.210 nan 0.000 0.430 56 E N 7.303 127.240 120.200 -0.439 0.000 2.081 56 E HA 0.411 4.761 4.350 -0.001 0.000 0.276 56 E C -1.392 174.862 176.600 -0.576 0.000 0.950 56 E CA -0.596 55.300 56.400 -0.840 0.000 0.776 56 E CB 0.948 30.058 29.700 -0.982 0.000 1.094 56 E HN 0.504 nan 8.360 nan 0.000 0.402 57 L N 4.276 125.191 121.223 -0.514 0.000 2.265 57 L HA 0.335 4.675 4.340 -0.001 0.000 0.288 57 L C -0.075 176.668 176.870 -0.212 0.000 1.058 57 L CA -0.427 54.233 54.840 -0.300 0.000 0.809 57 L CB 1.458 43.402 42.059 -0.191 0.000 1.179 57 L HN 0.475 nan 8.230 nan 0.000 0.429 58 T N 2.164 116.630 114.554 -0.148 0.000 2.779 58 T HA 0.331 4.681 4.350 -0.001 0.000 0.280 58 T C -1.059 173.707 174.700 0.110 0.000 0.987 58 T CA -0.341 61.719 62.100 -0.066 0.000 0.966 58 T CB 0.947 69.692 68.868 -0.204 0.000 0.933 58 T HN 0.299 nan 8.240 nan 0.000 0.442 59 Y N 4.064 124.431 120.300 0.112 0.000 2.328 59 Y HA 0.420 4.970 4.550 -0.000 0.000 0.333 59 Y C -0.376 175.686 175.900 0.270 0.000 0.958 59 Y CA -1.211 57.014 58.100 0.208 0.000 1.167 59 Y CB 0.755 39.352 38.460 0.228 0.000 1.151 59 Y HN 0.482 nan 8.280 nan 0.000 0.470 60 N N 6.196 124.691 118.700 -0.342 0.000 2.444 60 N HA 0.033 4.773 4.740 -0.001 0.000 0.271 60 N C -0.940 174.213 175.510 -0.596 0.000 1.069 60 N CA -0.263 52.602 53.050 -0.307 0.000 0.965 60 N CB 0.690 39.137 38.487 -0.067 0.000 1.092 60 N HN 0.580 nan 8.380 nan 0.000 0.476 61 W N 1.137 122.154 121.300 -0.472 0.000 2.443 61 W HA 0.105 4.762 4.660 -0.005 0.000 0.335 61 W C 1.477 177.874 176.519 -0.203 0.000 1.382 61 W CA -0.166 56.977 57.345 -0.336 0.000 1.305 61 W CB -0.967 28.464 29.460 -0.049 0.000 1.283 61 W HN 0.818 nan 8.180 nan 0.000 0.567 62 G N 1.182 110.060 108.800 0.129 0.000 2.162 62 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 62 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 62 G C -0.448 174.474 174.900 0.036 0.000 0.976 62 G CA -0.009 45.161 45.100 0.118 0.000 0.655 62 G HN 0.449 nan 8.290 nan 0.000 0.533 63 V N 1.697 121.583 119.914 -0.046 0.000 2.357 63 V HA 0.529 4.649 4.120 -0.001 0.000 0.284 63 V C 0.392 176.468 176.094 -0.029 0.000 1.018 63 V CA 0.109 62.339 62.300 -0.117 0.000 0.841 63 V CB 1.737 33.432 31.823 -0.213 0.000 0.991 63 V HN 0.406 nan 8.190 nan 0.000 0.437 64 D N 2.355 122.723 120.400 -0.054 0.000 2.469 64 D HA 0.226 4.865 4.640 -0.001 0.000 0.215 64 D C 0.130 176.398 176.300 -0.053 0.000 1.154 64 D CA -0.273 53.754 54.000 0.044 0.000 0.832 64 D CB 0.747 41.595 40.800 0.080 0.000 1.008 64 D HN 0.396 nan 8.370 nan 0.000 0.506 65 K N -0.488 119.752 120.400 -0.267 0.000 2.542 65 K HA 0.497 4.816 4.320 -0.001 0.000 0.259 65 K C -2.147 174.147 176.600 -0.510 0.000 0.932 65 K CA -0.545 55.604 56.287 -0.230 0.000 0.820 65 K CB 1.579 34.009 32.500 -0.118 0.000 1.345 65 K HN -0.118 nan 8.250 nan 0.000 0.432 66 Y N 0.221 120.504 120.300 -0.029 0.000 2.665 66 Y HA 0.463 5.013 4.550 -0.001 0.000 0.336 66 Y C -0.214 175.656 175.900 -0.050 0.000 1.085 66 Y CA -0.873 57.206 58.100 -0.036 0.000 1.096 66 Y CB 1.827 40.265 38.460 -0.037 0.000 1.301 66 Y HN 0.350 nan 8.280 nan 0.000 0.493 67 E N 1.731 122.018 120.200 0.146 0.000 2.081 67 E HA 0.122 4.472 4.350 -0.001 0.000 0.276 67 E C 0.265 176.895 176.600 0.049 0.000 0.950 67 E CA -0.263 56.174 56.400 0.062 0.000 0.776 67 E CB 2.000 31.727 29.700 0.045 0.000 1.094 67 E HN 0.564 nan 8.360 nan 0.000 0.402 68 L N 3.662 124.889 121.223 0.006 0.000 2.083 68 L HA -0.076 4.263 4.340 -0.001 0.000 0.209 68 L C 0.977 177.881 176.870 0.057 0.000 1.083 68 L CA 2.455 57.292 54.840 -0.006 0.000 0.752 68 L CB -0.758 41.275 42.059 -0.045 0.000 0.899 68 L HN 0.831 nan 8.230 nan 0.000 0.433 69 G N -1.817 107.010 108.800 0.045 0.000 2.750 69 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.228 69 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.228 69 G C 0.454 175.390 174.900 0.060 0.000 1.367 69 G CA 0.457 45.588 45.100 0.051 0.000 0.871 69 G HN 0.740 nan 8.290 nan 0.000 0.560 70 T N -3.260 111.326 114.554 0.053 0.000 3.040 70 T HA 0.663 5.013 4.350 -0.001 0.000 0.266 70 T C 2.053 176.780 174.700 0.045 0.000 1.005 70 T CA 1.292 63.417 62.100 0.042 0.000 0.906 70 T CB 0.624 69.505 68.868 0.021 0.000 1.082 70 T HN 1.896 nan 8.240 nan 0.000 0.531 71 A N 1.153 124.015 122.820 0.069 0.000 1.850 71 A HA 0.272 4.592 4.320 -0.001 0.000 0.212 71 A C 0.815 178.451 177.584 0.086 0.000 1.208 71 A CA 0.155 52.232 52.037 0.066 0.000 0.609 71 A CB -0.978 18.064 19.000 0.071 0.000 0.860 71 A HN 0.602 nan 8.150 nan 0.000 0.448 72 Y N 1.310 121.625 120.300 0.026 0.000 2.712 72 Y HA 0.314 4.864 4.550 0.000 0.000 0.333 72 Y C 1.279 177.207 175.900 0.047 0.000 1.225 72 Y CA -0.070 58.052 58.100 0.036 0.000 1.499 72 Y CB 0.474 38.982 38.460 0.081 0.000 1.288 72 Y HN 0.150 nan 8.280 nan 0.000 0.575 73 G N 4.472 112.792 108.800 -0.800 0.000 2.682 73 G HA2 0.152 4.112 3.960 -0.001 0.000 0.221 73 G HA3 0.152 4.112 3.960 -0.001 0.000 0.221 73 G C -0.209 174.296 174.900 -0.658 0.000 1.386 73 G CA 0.772 45.523 45.100 -0.581 0.000 0.909 73 G HN 0.885 nan 8.290 nan 0.000 0.558 74 H N -1.995 116.659 119.070 -0.693 0.000 2.887 74 H HA 0.456 5.011 4.556 -0.001 0.000 0.290 74 H C -1.861 173.454 175.328 -0.023 0.000 1.429 74 H CA -0.983 54.920 56.048 -0.240 0.000 1.137 74 H CB 0.688 30.515 29.762 0.108 0.000 1.824 74 H HN 0.215 nan 8.280 nan 0.000 0.520 75 I N 1.086 121.875 120.570 0.365 0.000 2.474 75 I HA 0.548 4.718 4.170 -0.001 0.000 0.294 75 I C -0.110 176.202 176.117 0.325 0.000 1.005 75 I CA -0.804 60.675 61.300 0.298 0.000 1.113 75 I CB 1.745 39.895 38.000 0.251 0.000 1.289 75 I HN 0.734 nan 8.210 nan 0.000 0.436 76 A N 7.748 130.729 122.820 0.269 0.000 2.317 76 A HA 0.888 5.207 4.320 -0.001 0.000 0.327 76 A C -0.864 176.793 177.584 0.122 0.000 1.178 76 A CA -0.438 51.695 52.037 0.159 0.000 0.817 76 A CB 0.781 19.862 19.000 0.135 0.000 1.189 76 A HN 0.663 nan 8.150 nan 0.000 0.489 77 L N 1.662 122.935 121.223 0.083 0.000 2.354 77 L HA 0.606 4.945 4.340 -0.001 0.000 0.264 77 L C 0.538 177.408 176.870 -0.000 0.000 1.008 77 L CA -0.805 54.090 54.840 0.092 0.000 0.819 77 L CB 2.338 44.507 42.059 0.183 0.000 1.339 77 L HN 0.800 nan 8.230 nan 0.000 0.420 78 S N 0.999 116.669 115.700 -0.051 0.000 2.610 78 S HA 0.803 5.273 4.470 -0.001 0.000 0.273 78 S C -0.365 174.165 174.600 -0.117 0.000 1.274 78 S CA -0.577 57.570 58.200 -0.087 0.000 1.023 78 S CB 1.841 64.983 63.200 -0.097 0.000 0.962 78 S HN 0.622 nan 8.310 nan 0.000 0.523 79 V N -1.125 118.732 119.914 -0.094 0.000 3.147 79 V HA 0.539 4.659 4.120 -0.001 0.000 0.306 79 V C -0.325 175.724 176.094 -0.074 0.000 1.209 79 V CA -0.890 61.358 62.300 -0.087 0.000 1.023 79 V CB 1.872 33.660 31.823 -0.059 0.000 1.059 79 V HN 0.859 nan 8.190 nan 0.000 0.435 80 D N 1.116 121.477 120.400 -0.066 0.000 2.249 80 D HA 0.036 4.676 4.640 -0.001 0.000 0.205 80 D C 0.157 176.433 176.300 -0.040 0.000 0.962 80 D CA 1.110 55.080 54.000 -0.051 0.000 0.860 80 D CB 0.332 41.104 40.800 -0.046 0.000 0.955 80 D HN 0.604 nan 8.370 nan 0.000 0.505 81 N N -0.066 118.611 118.700 -0.038 0.000 2.621 81 N HA 0.241 4.981 4.740 -0.001 0.000 0.271 81 N C 0.230 175.721 175.510 -0.031 0.000 1.181 81 N CA -0.225 52.806 53.050 -0.031 0.000 0.805 81 N CB 1.452 39.924 38.487 -0.025 0.000 1.351 81 N HN -0.152 nan 8.380 nan 0.000 0.539 82 A N 2.942 125.741 122.820 -0.034 0.000 1.883 82 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 82 A C 2.096 179.665 177.584 -0.025 0.000 1.186 82 A CA 2.224 54.240 52.037 -0.036 0.000 0.624 82 A CB -0.764 18.210 19.000 -0.045 0.000 0.822 82 A HN 0.688 nan 8.150 nan 0.000 0.444 83 A N -0.529 122.280 122.820 -0.019 0.000 1.883 83 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 83 A C 2.089 179.667 177.584 -0.010 0.000 1.186 83 A CA 1.916 53.947 52.037 -0.011 0.000 0.624 83 A CB -0.617 18.378 19.000 -0.008 0.000 0.822 83 A HN 0.695 nan 8.150 nan 0.000 0.444 84 E N -0.125 120.067 120.200 -0.014 0.000 2.077 84 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 84 E C 2.157 178.747 176.600 -0.018 0.000 0.989 84 E CA 1.058 57.450 56.400 -0.014 0.000 0.800 84 E CB -0.271 29.419 29.700 -0.017 0.000 0.746 84 E HN 0.522 nan 8.360 nan 0.000 0.452 85 A N 0.741 123.547 122.820 -0.023 0.000 1.883 85 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 85 A C 2.533 180.106 177.584 -0.018 0.000 1.186 85 A CA 1.530 53.549 52.037 -0.029 0.000 0.624 85 A CB -1.097 17.884 19.000 -0.032 0.000 0.822 85 A HN 0.538 nan 8.150 nan 0.000 0.444 86 C N -0.675 118.621 119.300 -0.005 0.000 2.413 86 C HA -0.096 4.363 4.460 -0.001 0.000 0.276 86 C C 2.777 177.778 174.990 0.018 0.000 1.248 86 C CA 1.273 60.299 59.018 0.013 0.000 1.742 86 C CB -1.088 26.659 27.740 0.013 0.000 2.017 86 C HN 0.600 nan 8.230 nan 0.000 0.481 87 E N 0.803 121.008 120.200 0.008 0.000 2.051 87 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 87 E C 2.106 178.711 176.600 0.008 0.000 0.991 87 E CA 0.997 57.402 56.400 0.009 0.000 0.799 87 E CB -0.551 29.151 29.700 0.003 0.000 0.748 87 E HN 0.626 nan 8.360 nan 0.000 0.449 88 K N 0.481 120.877 120.400 -0.007 0.000 2.032 88 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 88 K C 2.306 178.898 176.600 -0.013 0.000 1.048 88 K CA 1.200 57.474 56.287 -0.022 0.000 0.927 88 K CB -0.203 32.267 32.500 -0.049 0.000 0.712 88 K HN 0.031 nan 8.250 nan 0.000 0.441 89 I N 1.382 121.950 120.570 -0.003 0.000 2.142 89 I HA -0.312 3.858 4.170 -0.001 0.000 0.240 89 I C 2.447 178.646 176.117 0.137 0.000 1.078 89 I CA 1.452 62.797 61.300 0.076 0.000 1.343 89 I CB -0.357 37.710 38.000 0.112 0.000 1.046 89 I HN 0.231 nan 8.210 nan 0.000 0.405 90 R N 1.204 121.756 120.500 0.086 0.000 2.193 90 R HA -0.181 4.158 4.340 -0.001 0.000 0.229 90 R C 1.557 177.894 176.300 0.061 0.000 1.110 90 R CA 1.350 57.493 56.100 0.073 0.000 0.988 90 R CB -0.528 29.802 30.300 0.050 0.000 0.871 90 R HN 0.495 nan 8.270 nan 0.000 0.458 91 Q N 0.197 120.028 119.800 0.053 0.000 2.319 91 Q HA 0.118 4.458 4.340 -0.001 0.000 0.202 91 Q C -0.240 175.790 176.000 0.050 0.000 0.896 91 Q CA 0.292 56.119 55.803 0.041 0.000 0.942 91 Q CB 0.624 29.376 28.738 0.024 0.000 1.083 91 Q HN 0.451 nan 8.270 nan 0.000 0.510 92 N N -0.570 118.179 118.700 0.081 0.000 2.642 92 N HA 0.250 4.990 4.740 -0.001 0.000 0.308 92 N C -0.114 175.512 175.510 0.193 0.000 1.914 92 N CA 0.172 53.282 53.050 0.100 0.000 0.893 92 N CB 1.620 40.139 38.487 0.052 0.000 1.322 92 N HN 0.200 nan 8.380 nan 0.000 0.490 93 G N -1.073 107.811 108.800 0.140 0.000 2.194 93 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.236 93 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.236 93 G C 0.434 175.345 174.900 0.018 0.000 0.987 93 G CA -0.215 44.944 45.100 0.098 0.000 0.635 93 G HN 0.623 nan 8.290 nan 0.000 0.520 94 G N -0.594 108.285 108.800 0.131 0.000 2.887 94 G HA2 0.644 4.604 3.960 -0.001 0.000 0.277 94 G HA3 0.644 4.604 3.960 -0.001 0.000 0.277 94 G C -0.797 174.140 174.900 0.062 0.000 1.346 94 G CA -0.008 45.127 45.100 0.059 0.000 1.058 94 G HN 0.839 nan 8.290 nan 0.000 0.535 95 N N -1.830 116.906 118.700 0.059 0.000 2.308 95 N HA 0.438 5.178 4.740 -0.001 0.000 0.283 95 N C -1.478 174.076 175.510 0.074 0.000 1.105 95 N CA -0.483 52.599 53.050 0.053 0.000 0.840 95 N CB 2.359 40.863 38.487 0.028 0.000 1.633 95 N HN 0.280 nan 8.380 nan 0.000 0.476 96 V N 2.528 122.482 119.914 0.066 0.000 2.370 96 V HA 0.301 4.420 4.120 -0.001 0.000 0.279 96 V C 1.230 177.367 176.094 0.071 0.000 1.029 96 V CA -0.124 62.221 62.300 0.074 0.000 0.870 96 V CB 0.882 32.741 31.823 0.060 0.000 0.984 96 V HN 0.977 nan 8.190 nan 0.000 0.451 97 T N 1.561 116.172 114.554 0.095 0.000 3.040 97 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 97 T C 0.828 175.578 174.700 0.084 0.000 1.064 97 T CA 0.076 62.223 62.100 0.078 0.000 1.110 97 T CB 0.351 69.261 68.868 0.069 0.000 0.921 97 T HN 0.401 nan 8.240 nan 0.000 0.480 98 R N 1.689 122.267 120.500 0.130 0.000 2.500 98 R HA 0.232 4.572 4.340 -0.001 0.000 0.299 98 R C -1.141 175.218 176.300 0.099 0.000 1.038 98 R CA -0.334 55.844 56.100 0.129 0.000 0.903 98 R CB 1.301 31.734 30.300 0.221 0.000 1.177 98 R HN 0.245 nan 8.270 nan 0.000 0.455 99 E N 1.954 122.191 120.200 0.062 0.000 2.415 99 E HA 0.048 4.398 4.350 -0.001 0.000 0.262 99 E C -0.067 176.551 176.600 0.030 0.000 1.038 99 E CA 0.096 56.520 56.400 0.040 0.000 0.921 99 E CB 0.641 30.359 29.700 0.029 0.000 0.950 99 E HN 0.611 nan 8.360 nan 0.000 0.438 100 A N 1.627 124.454 122.820 0.012 0.000 2.540 100 A HA 0.453 4.773 4.320 -0.001 0.000 0.239 100 A C 0.641 178.226 177.584 0.002 0.000 1.061 100 A CA 0.877 52.911 52.037 -0.004 0.000 0.758 100 A CB 0.093 19.085 19.000 -0.013 0.000 0.991 100 A HN 0.626 nan 8.150 nan 0.000 0.502 101 G N 2.086 110.885 108.800 -0.002 0.000 2.355 101 G HA2 0.517 4.476 3.960 -0.001 0.000 0.296 101 G HA3 0.517 4.476 3.960 -0.001 0.000 0.296 101 G C -3.513 171.388 174.900 0.002 0.000 1.507 101 G CA -0.583 44.519 45.100 0.003 0.000 0.823 101 G HN 0.582 nan 8.290 nan 0.000 0.569 102 P HA 0.392 nan 4.420 nan 0.000 0.272 102 P C 0.087 177.395 177.300 0.014 0.000 1.230 102 P CA -0.272 62.830 63.100 0.004 0.000 0.788 102 P CB 1.304 33.006 31.700 0.004 0.000 0.949 103 V N 3.076 122.999 119.914 0.015 0.000 2.649 103 V HA 0.067 4.186 4.120 -0.001 0.000 0.292 103 V C 1.139 177.245 176.094 0.021 0.000 1.055 103 V CA -0.394 61.921 62.300 0.026 0.000 1.023 103 V CB 0.146 31.987 31.823 0.029 0.000 0.992 103 V HN 0.493 nan 8.190 nan 0.000 0.480 104 K N 3.366 123.779 120.400 0.023 0.000 2.543 104 K HA 0.054 4.374 4.320 -0.001 0.000 0.279 104 K C 1.203 177.812 176.600 0.015 0.000 1.001 104 K CA 1.131 57.428 56.287 0.017 0.000 1.088 104 K CB -0.071 32.439 32.500 0.018 0.000 0.863 104 K HN 1.170 nan 8.250 nan 0.000 0.488 105 G N 1.793 110.600 108.800 0.011 0.000 2.203 105 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.263 105 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.263 105 G C 0.267 175.173 174.900 0.009 0.000 1.012 105 G CA 0.267 45.372 45.100 0.010 0.000 0.749 105 G HN 0.921 nan 8.290 nan 0.000 0.512 106 G N -2.681 106.124 108.800 0.009 0.000 2.766 106 G HA2 0.803 4.763 3.960 -0.001 0.000 0.288 106 G HA3 0.803 4.763 3.960 -0.001 0.000 0.288 106 G C 0.500 175.403 174.900 0.005 0.000 1.408 106 G CA 0.739 45.844 45.100 0.007 0.000 0.852 106 G HN 1.097 nan 8.290 nan 0.000 0.487 107 T N -3.658 110.897 114.554 0.002 0.000 2.975 107 T HA 0.209 4.558 4.350 -0.001 0.000 0.261 107 T C 0.739 175.435 174.700 -0.005 0.000 0.984 107 T CA 0.328 62.427 62.100 -0.001 0.000 0.911 107 T CB 0.217 69.084 68.868 -0.002 0.000 1.127 107 T HN 0.422 nan 8.240 nan 0.000 0.514 108 T N 3.458 118.008 114.554 -0.006 0.000 2.853 108 T HA 0.402 4.752 4.350 -0.001 0.000 0.298 108 T C 0.140 174.830 174.700 -0.017 0.000 0.978 108 T CA -0.213 61.879 62.100 -0.012 0.000 1.152 108 T CB 0.862 69.723 68.868 -0.012 0.000 0.914 108 T HN 0.144 nan 8.240 nan 0.000 0.539 109 V N 6.413 126.313 119.914 -0.024 0.000 2.508 109 V HA 0.439 4.558 4.120 -0.001 0.000 0.281 109 V C 0.448 176.511 176.094 -0.050 0.000 1.041 109 V CA -0.185 62.098 62.300 -0.029 0.000 1.016 109 V CB -0.097 31.710 31.823 -0.027 0.000 0.984 109 V HN 0.796 nan 8.190 nan 0.000 0.478 110 I N 2.343 122.879 120.570 -0.057 0.000 3.191 110 I HA 1.055 5.224 4.170 -0.001 0.000 0.313 110 I C -0.565 175.485 176.117 -0.113 0.000 1.193 110 I CA -0.887 60.344 61.300 -0.114 0.000 0.968 110 I CB 2.438 40.354 38.000 -0.141 0.000 1.262 110 I HN 0.648 nan 8.210 nan 0.000 0.456 111 A N 2.213 124.905 122.820 -0.214 0.000 2.609 111 A HA 0.849 5.169 4.320 -0.001 0.000 0.291 111 A C -2.030 175.349 177.584 -0.342 0.000 1.096 111 A CA -0.469 51.481 52.037 -0.145 0.000 0.684 111 A CB 1.385 20.344 19.000 -0.068 0.000 1.282 111 A HN 0.647 nan 8.150 nan 0.000 0.412 112 F N 0.324 120.261 119.950 -0.022 0.000 2.529 112 F HA 0.607 5.133 4.527 -0.001 0.000 0.320 112 F C 0.377 176.185 175.800 0.013 0.000 1.118 112 F CA -0.289 57.695 58.000 -0.027 0.000 0.915 112 F CB 2.512 41.483 39.000 -0.048 0.000 1.161 112 F HN 0.671 nan 8.300 nan 0.000 0.445 113 V N -0.410 119.627 119.914 0.204 0.000 3.158 113 V HA 0.719 4.838 4.120 -0.001 0.000 0.311 113 V C -1.090 175.114 176.094 0.184 0.000 1.181 113 V CA -0.861 61.541 62.300 0.170 0.000 1.054 113 V CB 2.169 34.084 31.823 0.153 0.000 1.085 113 V HN 0.719 nan 8.190 nan 0.000 0.446 114 E N 1.227 121.504 120.200 0.129 0.000 2.222 114 E HA 0.441 4.790 4.350 -0.001 0.000 0.267 114 E C -1.403 175.169 176.600 -0.047 0.000 0.884 114 E CA -0.707 55.744 56.400 0.085 0.000 0.764 114 E CB 2.052 31.780 29.700 0.047 0.000 1.169 114 E HN 0.990 nan 8.360 nan 0.000 0.413 115 D N 2.188 122.515 120.400 -0.122 0.000 2.447 115 D HA 0.114 4.753 4.640 -0.001 0.000 0.265 115 D C -1.786 174.226 176.300 -0.479 0.000 1.250 115 D CA -1.714 51.896 54.000 -0.650 0.000 1.046 115 D CB -0.010 40.531 40.800 -0.431 0.000 1.095 115 D HN 0.045 nan 8.370 nan 0.000 0.555 116 P HA -0.050 nan 4.420 nan 0.000 0.221 116 P C 0.270 177.503 177.300 -0.113 0.000 1.145 116 P CA 1.167 64.109 63.100 -0.264 0.000 0.795 116 P CB 0.138 31.721 31.700 -0.196 0.000 0.775 117 D N -2.351 118.013 120.400 -0.060 0.000 2.369 117 D HA 0.148 4.788 4.640 -0.001 0.000 0.211 117 D C 1.387 177.578 176.300 -0.181 0.000 1.077 117 D CA 0.667 54.624 54.000 -0.073 0.000 0.842 117 D CB 0.426 41.215 40.800 -0.019 0.000 0.947 117 D HN 0.140 nan 8.370 nan 0.000 0.509 118 G N 0.923 109.657 108.800 -0.111 0.000 2.194 118 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.236 118 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.236 118 G C 0.019 174.911 174.900 -0.013 0.000 0.987 118 G CA -0.466 44.582 45.100 -0.088 0.000 0.635 118 G HN 0.246 nan 8.290 nan 0.000 0.520 119 Y N 2.091 122.447 120.300 0.093 0.000 2.526 119 Y HA 0.420 4.969 4.550 -0.001 0.000 0.330 119 Y C 1.282 177.308 175.900 0.209 0.000 1.156 119 Y CA -0.061 58.157 58.100 0.197 0.000 1.419 119 Y CB 0.630 39.227 38.460 0.229 0.000 1.250 119 Y HN -0.082 nan 8.280 nan 0.000 0.540 120 K N 4.560 125.211 120.400 0.418 0.000 2.270 120 K HA 0.388 4.708 4.320 -0.001 0.000 0.276 120 K C -0.555 176.280 176.600 0.391 0.000 1.023 120 K CA -0.078 56.414 56.287 0.342 0.000 0.955 120 K CB 0.896 33.567 32.500 0.285 0.000 0.975 120 K HN 0.640 nan 8.250 nan 0.000 0.471 121 I N 1.497 122.267 120.570 0.333 0.000 2.533 121 I HA 0.164 4.333 4.170 -0.001 0.000 0.290 121 I C -0.015 176.131 176.117 0.049 0.000 1.056 121 I CA -0.682 60.770 61.300 0.254 0.000 1.057 121 I CB 2.229 40.386 38.000 0.262 0.000 1.240 121 I HN 0.497 nan 8.210 nan 0.000 0.423 122 E N 7.084 127.185 120.200 -0.165 0.000 2.156 122 E HA 0.529 4.879 4.350 -0.001 0.000 0.279 122 E C -1.542 174.845 176.600 -0.356 0.000 0.965 122 E CA -0.619 55.357 56.400 -0.707 0.000 0.789 122 E CB 1.247 30.413 29.700 -0.890 0.000 1.098 122 E HN 0.498 nan 8.360 nan 0.000 0.397 123 L N 6.214 127.216 121.223 -0.368 0.000 2.287 123 L HA 0.487 4.826 4.340 -0.001 0.000 0.287 123 L C -0.318 176.438 176.870 -0.191 0.000 1.022 123 L CA -0.667 54.062 54.840 -0.186 0.000 0.814 123 L CB 1.180 43.169 42.059 -0.117 0.000 1.217 123 L HN 0.516 nan 8.230 nan 0.000 0.420 124 I N 2.782 123.276 120.570 -0.127 0.000 2.382 124 I HA 0.257 4.426 4.170 -0.001 0.000 0.286 124 I C 0.151 176.223 176.117 -0.074 0.000 1.002 124 I CA -0.448 60.791 61.300 -0.102 0.000 1.135 124 I CB 1.948 39.900 38.000 -0.081 0.000 1.288 124 I HN 0.654 nan 8.210 nan 0.000 0.448 125 E N 6.479 126.639 120.200 -0.066 0.000 2.338 125 E HA 0.103 4.452 4.350 -0.001 0.000 0.272 125 E C -0.139 176.434 176.600 -0.045 0.000 1.029 125 E CA -0.339 56.029 56.400 -0.053 0.000 0.872 125 E CB 0.972 30.645 29.700 -0.045 0.000 1.015 125 E HN 0.645 nan 8.360 nan 0.000 0.417 135 N N 0.000 118.697 118.700 -0.005 0.000 1.763 135 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 135 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 135 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667