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 1n0f_1_C DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 175.924 176.300 -0.627 0.000 1.140 26 M CA 0.000 54.875 55.300 -0.708 0.000 0.988 26 M CB 0.000 32.255 32.600 -0.576 0.000 1.302 27 L N 5.758 126.526 121.223 -0.759 0.000 2.260 27 L HA 0.634 4.974 4.340 0.000 0.000 0.289 27 L C -0.888 175.839 176.870 -0.238 0.000 1.057 27 L CA -0.228 54.292 54.840 -0.533 0.000 0.811 27 L CB 0.765 42.449 42.059 -0.625 0.000 1.184 27 L HN 0.599 nan 8.230 nan 0.000 0.429 28 L N 2.653 123.825 121.223 -0.086 0.000 2.327 28 L HA 0.964 5.304 4.340 0.000 0.000 0.258 28 L C 0.360 177.301 176.870 0.120 0.000 1.024 28 L CA -0.887 53.965 54.840 0.020 0.000 0.825 28 L CB 2.067 44.137 42.059 0.018 0.000 1.386 28 L HN 0.717 nan 8.230 nan 0.000 0.417 29 G N 0.309 109.131 108.800 0.037 0.000 2.661 29 G HA2 -0.044 3.916 3.960 0.000 0.000 0.685 29 G HA3 -0.044 3.916 3.960 0.000 0.000 0.685 29 G C -0.885 173.916 174.900 -0.165 0.000 1.298 29 G CA -0.685 44.341 45.100 -0.124 0.000 0.855 29 G HN 0.589 nan 8.290 nan 0.000 0.560 30 T N 0.377 114.620 114.554 -0.518 0.000 2.841 30 T HA 0.731 5.081 4.350 0.000 0.000 0.283 30 T C -0.967 173.306 174.700 -0.712 0.000 1.000 30 T CA -0.135 61.760 62.100 -0.342 0.000 0.977 30 T CB 1.048 69.808 68.868 -0.180 0.000 0.979 30 T HN 0.638 nan 8.240 nan 0.000 0.446 31 F N 1.828 121.758 119.950 -0.034 0.000 2.574 31 F HA 0.421 4.948 4.527 0.000 0.000 0.313 31 F C 0.316 176.107 175.800 -0.014 0.000 1.130 31 F CA -1.110 56.880 58.000 -0.016 0.000 0.936 31 F CB 1.668 40.660 39.000 -0.012 0.000 1.219 31 F HN 0.315 nan 8.300 nan 0.000 0.445 32 N N 4.930 123.720 118.700 0.150 0.000 2.422 32 N HA 0.654 5.394 4.740 0.000 0.000 0.266 32 N C -0.826 174.746 175.510 0.103 0.000 1.007 32 N CA -0.118 52.993 53.050 0.101 0.000 0.941 32 N CB 1.837 40.363 38.487 0.065 0.000 1.115 32 N HN 0.720 nan 8.380 nan 0.000 0.492 33 I N -1.903 118.716 120.570 0.083 0.000 3.354 33 I HA 0.599 4.769 4.170 0.000 0.000 0.316 33 I C -0.722 175.421 176.117 0.044 0.000 1.182 33 I CA -0.700 60.636 61.300 0.060 0.000 0.942 33 I CB 2.342 40.371 38.000 0.047 0.000 1.299 33 I HN 0.059 nan 8.210 nan 0.000 0.473 34 T N 2.614 117.186 114.554 0.030 0.000 2.887 34 T HA 0.448 4.798 4.350 0.000 0.000 0.288 34 T C -0.620 174.088 174.700 0.013 0.000 1.021 34 T CA -0.513 61.602 62.100 0.024 0.000 1.000 34 T CB 1.907 70.788 68.868 0.022 0.000 1.034 34 T HN 0.474 nan 8.240 nan 0.000 0.467 35 L N 4.118 125.348 121.223 0.012 0.000 2.315 35 L HA 0.286 4.626 4.340 0.000 0.000 0.283 35 L C 0.343 177.214 176.870 0.002 0.000 1.089 35 L CA -0.562 54.279 54.840 0.002 0.000 0.833 35 L CB 0.461 42.522 42.059 0.003 0.000 1.170 35 L HN 0.817 nan 8.230 nan 0.000 0.442 36 D N 3.676 124.075 120.400 -0.003 0.000 2.356 36 D HA 0.065 4.705 4.640 0.000 0.000 0.258 36 D C 0.976 177.275 176.300 -0.002 0.000 1.279 36 D CA 0.186 54.185 54.000 -0.001 0.000 1.016 36 D CB 0.777 41.575 40.800 -0.003 0.000 1.107 36 D HN 0.470 nan 8.370 nan 0.000 0.544 37 A N -0.540 122.279 122.820 -0.002 0.000 1.969 37 A HA -0.133 4.187 4.320 0.000 0.000 0.218 37 A C 1.694 179.275 177.584 -0.005 0.000 1.169 37 A CA 1.186 53.222 52.037 -0.002 0.000 0.635 37 A CB -0.593 18.407 19.000 -0.001 0.000 0.810 37 A HN 0.564 nan 8.150 nan 0.000 0.445 38 K N -0.147 120.248 120.400 -0.008 0.000 2.520 38 K HA 0.189 4.509 4.320 0.000 0.000 0.205 38 K C -0.299 176.293 176.600 -0.014 0.000 1.035 38 K CA 0.157 56.438 56.287 -0.010 0.000 1.188 38 K CB -0.334 32.160 32.500 -0.010 0.000 0.894 38 K HN 0.606 nan 8.250 nan 0.000 0.497 39 N N 1.210 119.902 118.700 -0.014 0.000 2.747 39 N HA -0.205 4.535 4.740 0.000 0.000 0.249 39 N C -0.912 174.583 175.510 -0.024 0.000 1.107 39 N CA 0.249 53.288 53.050 -0.018 0.000 0.707 39 N CB -0.574 37.901 38.487 -0.021 0.000 1.054 39 N HN 0.219 nan 8.380 nan 0.000 0.555 40 R N 0.299 120.786 120.500 -0.022 0.000 2.720 40 R HA 0.745 5.085 4.340 0.000 0.000 0.272 40 R C -0.196 176.088 176.300 -0.027 0.000 0.991 40 R CA -0.411 55.673 56.100 -0.028 0.000 1.010 40 R CB 1.739 32.024 30.300 -0.025 0.000 1.141 40 R HN 0.091 nan 8.270 nan 0.000 0.494 41 I N 0.175 120.722 120.570 -0.038 0.000 2.608 41 I HA 0.270 4.440 4.170 0.000 0.000 0.295 41 I C -0.653 175.437 176.117 -0.044 0.000 1.049 41 I CA -0.552 60.725 61.300 -0.038 0.000 1.063 41 I CB 2.477 40.446 38.000 -0.051 0.000 1.248 41 I HN 0.554 nan 8.210 nan 0.000 0.424 42 S N 6.643 122.323 115.700 -0.034 0.000 2.422 42 S HA 0.471 4.941 4.470 0.000 0.000 0.308 42 S C -0.195 174.374 174.600 -0.051 0.000 1.097 42 S CA -0.609 57.570 58.200 -0.034 0.000 1.099 42 S CB 0.646 63.835 63.200 -0.017 0.000 0.976 42 S HN 0.334 nan 8.310 nan 0.000 0.471 43 L N 4.869 126.056 121.223 -0.059 0.000 2.534 43 L HA 0.136 4.476 4.340 0.000 0.000 0.271 43 L C -1.560 175.260 176.870 -0.083 0.000 1.178 43 L CA -1.445 53.349 54.840 -0.077 0.000 0.907 43 L CB 0.132 42.174 42.059 -0.028 0.000 1.164 43 L HN 0.429 nan 8.230 nan 0.000 0.482 44 P HA -0.257 nan 4.420 nan 0.000 0.243 44 P C 0.954 178.201 177.300 -0.089 0.000 1.190 44 P CA 1.175 64.170 63.100 -0.176 0.000 0.757 44 P CB 0.169 31.558 31.700 -0.518 0.000 0.870 45 A N -1.958 120.834 122.820 -0.046 0.000 1.467 45 A HA -0.444 3.876 4.320 0.000 0.000 0.224 45 A C 1.951 179.532 177.584 -0.006 0.000 0.419 45 A CA 2.100 54.133 52.037 -0.007 0.000 1.100 45 A CB -2.142 16.864 19.000 0.010 0.000 1.463 45 A HN 0.278 nan 8.150 nan 0.000 0.719 46 K N -1.129 119.261 120.400 -0.016 0.000 1.991 46 K HA -0.092 4.228 4.320 0.000 0.000 0.212 46 K C 1.867 178.446 176.600 -0.035 0.000 1.049 46 K CA 1.792 58.081 56.287 0.002 0.000 0.932 46 K CB -0.324 32.213 32.500 0.061 0.000 0.717 46 K HN 0.468 nan 8.250 nan 0.000 0.441 47 L N 1.075 122.222 121.223 -0.127 0.000 2.046 47 L HA -0.128 4.212 4.340 0.000 0.000 0.208 47 L C 2.361 179.296 176.870 0.109 0.000 1.077 47 L CA 1.504 56.295 54.840 -0.081 0.000 0.747 47 L CB -0.826 41.127 42.059 -0.178 0.000 0.896 47 L HN 0.171 nan 8.230 nan 0.000 0.432 48 R N -0.273 120.287 120.500 0.100 0.000 2.154 48 R HA -0.242 4.098 4.340 0.000 0.000 0.248 48 R C 2.133 178.520 176.300 0.144 0.000 1.155 48 R CA 1.347 57.546 56.100 0.164 0.000 0.979 48 R CB -0.150 30.195 30.300 0.075 0.000 0.869 48 R HN 0.378 nan 8.270 nan 0.000 0.452 49 A N 0.910 123.777 122.820 0.078 0.000 1.841 49 A HA -0.247 4.073 4.320 0.000 0.000 0.216 49 A C 1.967 179.564 177.584 0.021 0.000 1.199 49 A CA 1.581 53.643 52.037 0.042 0.000 0.621 49 A CB -1.118 17.898 19.000 0.026 0.000 0.835 49 A HN 0.528 nan 8.150 nan 0.000 0.445 50 F N -0.253 119.576 119.950 -0.202 0.000 2.082 50 F HA -0.196 4.331 4.527 0.000 0.000 0.298 50 F C 0.214 175.760 175.800 -0.422 0.000 1.091 50 F CA 1.176 58.943 58.000 -0.389 0.000 1.230 50 F CB -0.293 38.315 39.000 -0.653 0.000 0.983 50 F HN 0.117 nan 8.300 nan 0.000 0.485 51 F N 1.428 121.490 119.950 0.186 0.000 2.420 51 F HA 0.265 4.792 4.527 0.000 0.000 0.352 51 F C 0.821 176.628 175.800 0.011 0.000 1.108 51 F CA -0.837 57.219 58.000 0.094 0.000 1.162 51 F CB 0.511 39.591 39.000 0.134 0.000 1.118 51 F HN -0.039 nan 8.300 nan 0.000 0.510 52 E N 1.740 122.026 120.200 0.143 0.000 4.213 52 E HA 0.167 4.517 4.350 0.000 0.000 0.562 52 E C 1.854 178.514 176.600 0.100 0.000 0.538 52 E CA 0.379 56.826 56.400 0.077 0.000 3.571 52 E CB -0.218 29.500 29.700 0.031 0.000 2.299 52 E HN 0.735 nan 8.360 nan 0.000 0.416 53 G N -0.392 108.450 108.800 0.070 0.000 2.422 53 G HA2 -0.107 3.853 3.960 0.000 0.000 0.218 53 G HA3 -0.107 3.853 3.960 0.000 0.000 0.218 53 G C 0.321 175.260 174.900 0.064 0.000 1.140 53 G CA 1.009 46.143 45.100 0.057 0.000 0.775 53 G HN 0.335 nan 8.290 nan 0.000 0.545 54 S N -0.868 114.888 115.700 0.094 0.000 2.618 54 S HA 0.722 5.192 4.470 0.000 0.000 0.277 54 S C -0.877 173.795 174.600 0.119 0.000 1.138 54 S CA -0.822 57.438 58.200 0.100 0.000 0.844 54 S CB 2.333 65.613 63.200 0.133 0.000 1.127 54 S HN 0.672 nan 8.310 nan 0.000 0.474 55 I N -1.847 118.755 120.570 0.053 0.000 3.174 55 I HA 0.898 5.068 4.170 0.000 0.000 0.313 55 I C -1.215 174.817 176.117 -0.142 0.000 1.155 55 I CA -1.294 59.995 61.300 -0.018 0.000 0.977 55 I CB 1.511 39.407 38.000 -0.173 0.000 1.248 55 I HN 0.485 nan 8.210 nan 0.000 0.453 56 V N 2.801 122.541 119.914 -0.290 0.000 2.581 56 V HA 0.454 4.574 4.120 0.000 0.000 0.303 56 V C 0.467 176.337 176.094 -0.374 0.000 1.041 56 V CA -0.163 61.774 62.300 -0.605 0.000 0.907 56 V CB 1.562 32.707 31.823 -1.130 0.000 0.994 56 V HN 0.916 nan 8.190 nan 0.000 0.442 57 I N 3.185 123.552 120.570 -0.339 0.000 3.345 57 I HA 0.235 4.405 4.170 0.000 0.000 0.258 57 I C 0.787 176.806 176.117 -0.164 0.000 1.134 57 I CA 0.741 61.916 61.300 -0.208 0.000 1.457 57 I CB 0.338 38.237 38.000 -0.169 0.000 1.425 57 I HN 1.120 nan 8.210 nan 0.000 0.461 58 N N 1.931 120.531 118.700 -0.166 0.000 4.779 58 N HA -0.324 4.416 4.740 0.000 0.000 0.346 58 N C -0.259 175.163 175.510 -0.148 0.000 1.304 58 N CA 1.010 53.987 53.050 -0.122 0.000 2.940 58 N CB -0.455 38.016 38.487 -0.026 0.000 0.418 58 N HN 0.536 nan 8.380 nan 0.000 0.851 59 R N 1.333 121.723 120.500 -0.184 0.000 2.349 59 R HA 0.659 4.999 4.340 0.000 0.000 0.299 59 R C 0.651 176.759 176.300 -0.320 0.000 1.027 59 R CA -0.274 55.686 56.100 -0.234 0.000 0.958 59 R CB 0.859 31.025 30.300 -0.224 0.000 1.047 59 R HN 0.744 nan 8.270 nan 0.000 0.468 60 G N 2.313 110.909 108.800 -0.341 0.000 2.606 60 G HA2 0.397 4.357 3.960 0.000 0.000 0.262 60 G HA3 0.397 4.357 3.960 0.000 0.000 0.262 60 G C -1.015 173.592 174.900 -0.488 0.000 1.394 60 G CA -1.016 43.842 45.100 -0.403 0.000 1.044 60 G HN 0.455 nan 8.290 nan 0.000 0.553 61 F N -1.180 118.694 119.950 -0.127 0.000 2.378 61 F HA 0.460 4.987 4.527 0.000 0.000 0.325 61 F C 0.866 176.559 175.800 -0.179 0.000 1.097 61 F CA -0.172 57.772 58.000 -0.093 0.000 1.079 61 F CB 1.429 40.429 39.000 0.001 0.000 1.240 61 F HN 0.519 nan 8.300 nan 0.000 0.519 62 E N 0.798 121.054 120.200 0.093 0.000 2.791 62 E HA -0.279 4.071 4.350 0.000 0.000 0.271 62 E C -0.825 175.658 176.600 -0.196 0.000 1.044 62 E CA 0.766 57.177 56.400 0.017 0.000 0.814 62 E CB -1.809 27.936 29.700 0.075 0.000 1.400 62 E HN 0.650 nan 8.360 nan 0.000 0.423 63 N N -2.463 116.099 118.700 -0.230 0.000 2.726 63 N HA -0.231 4.509 4.740 0.000 0.000 0.253 63 N C 0.384 175.566 175.510 -0.547 0.000 1.059 63 N CA 1.154 54.034 53.050 -0.283 0.000 0.701 63 N CB -1.980 36.430 38.487 -0.128 0.000 0.899 63 N HN 0.622 nan 8.380 nan 0.000 0.548 64 C N -2.402 116.492 119.300 -0.677 0.000 3.724 64 C HA 0.555 5.015 4.460 0.000 0.000 0.327 64 C C 0.432 175.101 174.990 -0.535 0.000 1.490 64 C CA -0.425 58.043 59.018 -0.917 0.000 1.825 64 C CB -0.436 26.224 27.740 -1.801 0.000 2.613 64 C HN 0.454 nan 8.230 nan 0.000 0.692 65 L N 1.940 122.949 121.223 -0.355 0.000 2.883 65 L HA -0.115 4.225 4.340 0.000 0.000 0.559 65 L C -0.261 176.503 176.870 -0.176 0.000 1.001 65 L CA 1.215 55.913 54.840 -0.238 0.000 1.291 65 L CB -1.135 40.805 42.059 -0.198 0.000 1.557 65 L HN 0.630 nan 8.230 nan 0.000 0.761 66 E N 1.961 122.088 120.200 -0.121 0.000 2.212 66 E HA 0.837 5.187 4.350 0.000 0.000 0.270 66 E C -0.755 175.837 176.600 -0.013 0.000 0.956 66 E CA -1.039 55.352 56.400 -0.015 0.000 0.825 66 E CB 2.452 32.098 29.700 -0.090 0.000 1.167 66 E HN 0.270 nan 8.360 nan 0.000 0.400 67 V N 2.075 122.024 119.914 0.058 0.000 2.656 67 V HA 0.545 4.665 4.120 0.000 0.000 0.307 67 V C -0.376 175.816 176.094 0.164 0.000 1.051 67 V CA -0.716 61.578 62.300 -0.011 0.000 0.893 67 V CB 1.841 33.562 31.823 -0.169 0.000 0.999 67 V HN 0.618 nan 8.190 nan 0.000 0.426 68 R N 2.141 122.749 120.500 0.180 0.000 2.710 68 R HA 0.496 4.836 4.340 0.000 0.000 0.270 68 R C -1.179 175.374 176.300 0.421 0.000 1.021 68 R CA -1.108 55.241 56.100 0.414 0.000 0.889 68 R CB 2.636 33.161 30.300 0.376 0.000 1.243 68 R HN 0.562 nan 8.270 nan 0.000 0.464 69 K N 1.557 122.283 120.400 0.543 0.000 2.295 69 K HA 0.090 4.410 4.320 0.000 0.000 0.270 69 K C -1.774 174.985 176.600 0.265 0.000 1.011 69 K CA -1.410 55.098 56.287 0.369 0.000 0.953 69 K CB 0.674 33.290 32.500 0.192 0.000 0.956 69 K HN 0.192 nan 8.250 nan 0.000 0.477 70 P HA -0.206 nan 4.420 nan 0.000 0.216 70 P C 0.657 178.111 177.300 0.258 0.000 1.150 70 P CA 1.407 64.627 63.100 0.201 0.000 0.843 70 P CB 0.281 32.142 31.700 0.267 0.000 0.787 71 Q N -0.646 119.275 119.800 0.202 0.000 2.084 71 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 71 Q C 1.813 177.938 176.000 0.208 0.000 0.978 71 Q CA 1.575 57.483 55.803 0.175 0.000 0.844 71 Q CB -0.868 27.935 28.738 0.109 0.000 0.898 71 Q HN 0.335 nan 8.270 nan 0.000 0.426 72 D N -0.478 120.063 120.400 0.236 0.000 2.183 72 D HA -0.117 4.523 4.640 0.000 0.000 0.203 72 D C 1.498 177.987 176.300 0.314 0.000 0.969 72 D CA 0.608 54.768 54.000 0.265 0.000 0.842 72 D CB -0.230 40.752 40.800 0.303 0.000 0.957 72 D HN 0.169 nan 8.370 nan 0.000 0.484 73 F N 1.810 121.883 119.950 0.204 0.000 2.171 73 F HA -0.217 4.310 4.527 0.000 0.000 0.300 73 F C 2.484 178.474 175.800 0.318 0.000 1.090 73 F CA 1.320 59.466 58.000 0.243 0.000 1.293 73 F CB -0.064 39.000 39.000 0.106 0.000 1.013 73 F HN -0.165 nan 8.300 nan 0.000 0.486 74 Q N 0.945 120.947 119.800 0.336 0.000 2.030 74 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 74 Q C 2.117 178.253 176.000 0.227 0.000 0.986 74 Q CA 2.214 58.170 55.803 0.255 0.000 0.843 74 Q CB -0.389 28.481 28.738 0.219 0.000 0.904 74 Q HN 0.375 nan 8.270 nan 0.000 0.420 75 K N -1.011 119.514 120.400 0.207 0.000 2.097 75 K HA -0.180 4.140 4.320 0.000 0.000 0.206 75 K C 2.096 178.806 176.600 0.183 0.000 1.049 75 K CA 1.273 57.664 56.287 0.173 0.000 0.933 75 K CB -0.353 32.242 32.500 0.160 0.000 0.717 75 K HN 0.316 nan 8.250 nan 0.000 0.442 76 Y N 0.606 120.941 120.300 0.060 0.000 2.224 76 Y HA -0.257 4.293 4.550 0.000 0.000 0.289 76 Y C 1.918 177.892 175.900 0.124 0.000 1.146 76 Y CA 1.250 59.371 58.100 0.035 0.000 1.182 76 Y CB -0.415 38.042 38.460 -0.005 0.000 0.983 76 Y HN 0.050 nan 8.280 nan 0.000 0.524 77 F N 1.267 121.206 119.950 -0.018 0.000 2.102 77 F HA -0.148 4.379 4.527 0.000 0.000 0.298 77 F C 2.100 177.938 175.800 0.064 0.000 1.105 77 F CA 2.198 60.228 58.000 0.049 0.000 1.239 77 F CB -0.590 38.324 39.000 -0.143 0.000 0.991 77 F HN 0.113 nan 8.300 nan 0.000 0.474 78 E N -0.032 120.115 120.200 -0.088 0.000 2.130 78 E HA -0.311 4.039 4.350 0.000 0.000 0.196 78 E C 2.083 178.504 176.600 -0.298 0.000 0.998 78 E CA 1.706 57.990 56.400 -0.193 0.000 0.806 78 E CB -0.361 29.334 29.700 -0.009 0.000 0.738 78 E HN 0.636 nan 8.360 nan 0.000 0.459 79 Q N -0.668 118.958 119.800 -0.289 0.000 2.368 79 Q HA -0.156 4.184 4.340 0.000 0.000 0.210 79 Q C 1.530 177.189 176.000 -0.569 0.000 0.982 79 Q CA 0.864 56.425 55.803 -0.403 0.000 0.884 79 Q CB -0.031 28.473 28.738 -0.390 0.000 0.933 79 Q HN 0.278 nan 8.270 nan 0.000 0.460 80 F N 0.453 120.175 119.950 -0.380 0.000 2.220 80 F HA -0.011 4.516 4.527 0.000 0.000 0.290 80 F C 1.854 177.528 175.800 -0.209 0.000 1.080 80 F CA 0.563 58.472 58.000 -0.152 0.000 1.318 80 F CB -0.297 38.582 39.000 -0.203 0.000 1.063 80 F HN -0.022 nan 8.300 nan 0.000 0.498 81 N N 0.046 118.556 118.700 -0.317 0.000 2.493 81 N HA -0.176 4.564 4.740 0.000 0.000 0.191 81 N C 1.571 176.996 175.510 -0.143 0.000 1.041 81 N CA 1.258 54.174 53.050 -0.224 0.000 0.904 81 N CB -0.378 37.942 38.487 -0.279 0.000 0.948 81 N HN 0.208 nan 8.380 nan 0.000 0.446 82 S N -1.338 114.205 115.700 -0.261 0.000 2.650 82 S HA 0.109 4.579 4.470 0.000 0.000 0.219 82 S C 0.082 174.466 174.600 -0.359 0.000 0.960 82 S CA -0.287 57.722 58.200 -0.317 0.000 0.925 82 S CB -0.363 62.579 63.200 -0.430 0.000 0.775 82 S HN 0.015 nan 8.310 nan 0.000 0.525 83 F N 1.882 121.803 119.950 -0.049 0.000 2.443 83 F HA 0.485 5.012 4.527 0.000 0.000 0.335 83 F C -1.221 174.582 175.800 0.004 0.000 1.104 83 F CA -2.282 55.714 58.000 -0.007 0.000 1.013 83 F CB 0.898 39.926 39.000 0.047 0.000 1.136 83 F HN -0.074 nan 8.300 nan 0.000 0.470 84 P HA -0.382 nan 4.420 nan 0.000 0.224 84 P C 1.231 178.590 177.300 0.098 0.000 1.130 84 P CA 3.321 66.495 63.100 0.123 0.000 0.976 84 P CB 0.137 31.905 31.700 0.113 0.000 0.781 85 S N -4.569 111.194 115.700 0.106 0.000 1.961 85 S HA -0.234 4.236 4.470 0.000 0.000 0.239 85 S C 1.376 176.011 174.600 0.058 0.000 1.051 85 S CA 1.829 60.079 58.200 0.083 0.000 1.476 85 S CB -2.585 60.662 63.200 0.079 0.000 1.861 85 S HN 0.581 nan 8.310 nan 0.000 0.559 86 T N -0.395 114.191 114.554 0.053 0.000 3.100 86 T HA 0.251 4.601 4.350 0.000 0.000 0.253 86 T C 0.456 175.177 174.700 0.035 0.000 1.118 86 T CA 0.235 62.359 62.100 0.039 0.000 1.058 86 T CB 0.032 68.921 68.868 0.035 0.000 0.953 86 T HN 0.329 nan 8.240 nan 0.000 0.515 87 Q N 1.521 121.346 119.800 0.041 0.000 2.274 87 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 87 Q C 1.005 177.017 176.000 0.021 0.000 0.927 87 Q CA -0.225 55.597 55.803 0.031 0.000 0.939 87 Q CB 2.000 30.760 28.738 0.037 0.000 1.201 87 Q HN 0.372 nan 8.270 nan 0.000 0.426 88 K N 2.717 123.125 120.400 0.014 0.000 2.044 88 K HA -0.236 4.084 4.320 0.000 0.000 0.210 88 K C 0.519 177.118 176.600 -0.002 0.000 1.049 88 K CA 1.855 58.147 56.287 0.008 0.000 0.927 88 K CB 0.323 32.827 32.500 0.006 0.000 0.713 88 K HN 0.511 nan 8.250 nan 0.000 0.443 89 D N -0.112 120.282 120.400 -0.011 0.000 2.123 89 D HA -0.128 4.512 4.640 0.000 0.000 0.196 89 D C 1.832 178.100 176.300 -0.052 0.000 0.992 89 D CA 1.507 55.488 54.000 -0.031 0.000 0.833 89 D CB -0.508 40.266 40.800 -0.042 0.000 0.954 89 D HN 0.301 nan 8.370 nan 0.000 0.455 90 T N 0.998 115.523 114.554 -0.049 0.000 2.684 90 T HA -0.149 4.201 4.350 0.000 0.000 0.267 90 T C 1.986 176.679 174.700 -0.011 0.000 1.036 90 T CA 1.036 63.105 62.100 -0.052 0.000 1.148 90 T CB -0.058 68.829 68.868 0.030 0.000 0.863 90 T HN 0.198 nan 8.240 nan 0.000 0.436 91 R N 0.543 121.049 120.500 0.011 0.000 2.081 91 R HA -0.061 4.279 4.340 0.000 0.000 0.235 91 R C 2.772 179.073 176.300 0.003 0.000 1.131 91 R CA 1.614 57.728 56.100 0.023 0.000 0.960 91 R CB -0.825 29.491 30.300 0.027 0.000 0.856 91 R HN 0.348 nan 8.270 nan 0.000 0.436 92 T N 1.973 116.519 114.554 -0.014 0.000 2.708 92 T HA -0.144 4.206 4.350 0.000 0.000 0.266 92 T C 1.779 176.449 174.700 -0.051 0.000 1.037 92 T CA 1.156 63.242 62.100 -0.024 0.000 1.146 92 T CB -0.274 68.581 68.868 -0.021 0.000 0.865 92 T HN 0.071 nan 8.240 nan 0.000 0.435 93 L N 1.162 122.345 121.223 -0.067 0.000 2.012 93 L HA -0.064 4.276 4.340 0.000 0.000 0.210 93 L C 2.223 178.969 176.870 -0.207 0.000 1.073 93 L CA 1.859 56.633 54.840 -0.111 0.000 0.748 93 L CB -0.476 41.524 42.059 -0.098 0.000 0.891 93 L HN 0.113 nan 8.230 nan 0.000 0.431 94 K N -1.102 119.215 120.400 -0.139 0.000 2.097 94 K HA -0.144 4.176 4.320 0.000 0.000 0.205 94 K C 2.241 178.854 176.600 0.023 0.000 1.050 94 K CA 1.408 57.670 56.287 -0.043 0.000 0.938 94 K CB -0.140 32.469 32.500 0.183 0.000 0.718 94 K HN 0.256 nan 8.250 nan 0.000 0.442 95 R N 0.660 121.162 120.500 0.003 0.000 2.066 95 R HA -0.012 4.328 4.340 0.000 0.000 0.232 95 R C 2.245 178.513 176.300 -0.053 0.000 1.131 95 R CA 1.092 57.198 56.100 0.010 0.000 0.955 95 R CB -0.240 30.064 30.300 0.005 0.000 0.851 95 R HN 0.115 nan 8.270 nan 0.000 0.432 96 L N 0.177 121.338 121.223 -0.104 0.000 2.131 96 L HA -0.178 4.162 4.340 0.000 0.000 0.210 96 L C 2.114 178.852 176.870 -0.219 0.000 1.092 96 L CA 1.167 55.924 54.840 -0.139 0.000 0.759 96 L CB -0.288 41.690 42.059 -0.135 0.000 0.903 96 L HN 0.236 nan 8.230 nan 0.000 0.435 97 I N -1.279 119.080 120.570 -0.351 0.000 2.272 97 I HA -0.195 3.976 4.170 0.000 0.000 0.235 97 I C 2.105 177.961 176.117 -0.436 0.000 1.071 97 I CA 1.001 61.985 61.300 -0.527 0.000 1.374 97 I CB -0.316 37.121 38.000 -0.939 0.000 1.121 97 I HN -0.006 nan 8.210 nan 0.000 0.420 98 F N 1.263 121.203 119.950 -0.018 0.000 2.408 98 F HA -0.073 4.454 4.527 0.000 0.000 0.300 98 F C 2.399 178.201 175.800 0.004 0.000 1.090 98 F CA 0.826 58.853 58.000 0.045 0.000 1.427 98 F CB -1.021 38.012 39.000 0.055 0.000 1.070 98 F HN 0.030 nan 8.300 nan 0.000 0.549 99 A N -0.273 122.598 122.820 0.085 0.000 2.167 99 A HA -0.019 4.301 4.320 0.000 0.000 0.214 99 A C 1.620 179.208 177.584 0.007 0.000 1.151 99 A CA 0.934 53.000 52.037 0.049 0.000 0.735 99 A CB -0.435 18.578 19.000 0.021 0.000 0.802 99 A HN 0.324 nan 8.150 nan 0.000 0.467 100 N N -0.268 118.416 118.700 -0.026 0.000 2.177 100 N HA 0.259 4.999 4.740 0.000 0.000 0.218 100 N C 0.289 175.759 175.510 -0.067 0.000 1.182 100 N CA 0.524 53.540 53.050 -0.056 0.000 0.882 100 N CB 0.525 38.957 38.487 -0.092 0.000 1.052 100 N HN 0.383 nan 8.380 nan 0.000 0.519 101 A N 0.732 123.530 122.820 -0.038 0.000 2.351 101 A HA 0.400 4.720 4.320 0.000 0.000 0.257 101 A C 0.672 178.173 177.584 -0.138 0.000 1.087 101 A CA -0.038 51.931 52.037 -0.114 0.000 0.798 101 A CB 0.400 19.353 19.000 -0.079 0.000 1.033 101 A HN 0.285 nan 8.150 nan 0.000 0.488 102 N N -1.460 117.109 118.700 -0.218 0.000 2.075 102 N HA 0.257 4.997 4.740 0.000 0.000 0.226 102 N C -1.379 174.128 175.510 -0.005 0.000 1.343 102 N CA -0.161 52.828 53.050 -0.102 0.000 0.881 102 N CB 0.383 38.832 38.487 -0.065 0.000 1.100 102 N HN 0.522 nan 8.380 nan 0.000 0.495 103 F N 0.709 120.548 119.950 -0.185 0.000 2.086 103 F HA -0.204 4.323 4.527 0.000 0.000 0.393 103 F C -0.835 174.903 175.800 -0.104 0.000 1.154 103 F CA -0.077 57.839 58.000 -0.139 0.000 1.298 103 F CB -0.876 38.058 39.000 -0.111 0.000 2.015 103 F HN -0.302 nan 8.300 nan 0.000 0.739 104 V N 3.597 123.568 119.914 0.094 0.000 2.962 104 V HA 0.530 4.650 4.120 0.000 0.000 0.313 104 V C -0.324 175.791 176.094 0.035 0.000 1.099 104 V CA -1.139 61.179 62.300 0.031 0.000 0.971 104 V CB 2.443 34.245 31.823 -0.035 0.000 1.028 104 V HN 0.473 nan 8.190 nan 0.000 0.430 105 D N 1.403 121.812 120.400 0.014 0.000 2.177 105 D HA 0.452 5.092 4.640 0.000 0.000 0.247 105 D C -0.560 175.735 176.300 -0.008 0.000 1.063 105 D CA -0.125 53.882 54.000 0.012 0.000 0.867 105 D CB 2.376 43.179 40.800 0.005 0.000 1.168 105 D HN 0.239 nan 8.370 nan 0.000 0.445 106 V N 3.008 122.920 119.914 -0.004 0.000 2.461 106 V HA 0.062 4.182 4.120 0.000 0.000 0.275 106 V C 0.543 176.636 176.094 -0.002 0.000 1.047 106 V CA -0.733 61.559 62.300 -0.014 0.000 0.955 106 V CB 1.064 32.889 31.823 0.003 0.000 0.988 106 V HN 0.532 nan 8.190 nan 0.000 0.471 107 D N 3.123 123.518 120.400 -0.009 0.000 2.398 107 D HA 0.058 4.699 4.640 0.000 0.000 0.247 107 D C 1.449 177.750 176.300 0.002 0.000 1.227 107 D CA 0.240 54.238 54.000 -0.004 0.000 0.980 107 D CB 0.544 41.339 40.800 -0.009 0.000 1.106 107 D HN 0.551 nan 8.370 nan 0.000 0.493 108 T N -2.312 112.243 114.554 0.002 0.000 2.737 108 T HA -0.171 4.179 4.350 0.000 0.000 0.269 108 T C 1.748 176.451 174.700 0.006 0.000 1.040 108 T CA 1.397 63.500 62.100 0.005 0.000 1.142 108 T CB -0.778 68.092 68.868 0.003 0.000 0.861 108 T HN 0.580 nan 8.240 nan 0.000 0.456 109 A N 1.017 123.838 122.820 0.002 0.000 2.276 109 A HA 0.561 4.881 4.320 0.000 0.000 0.212 109 A C 1.847 179.431 177.584 0.001 0.000 1.230 109 A CA 0.431 52.469 52.037 0.002 0.000 0.844 109 A CB -1.342 17.657 19.000 -0.001 0.000 0.860 109 A HN 1.388 nan 8.150 nan 0.000 0.486 110 G N -0.405 108.397 108.800 0.003 0.000 2.221 110 G HA2 -0.267 3.693 3.960 0.000 0.000 0.265 110 G HA3 -0.267 3.693 3.960 0.000 0.000 0.265 110 G C 0.076 174.965 174.900 -0.017 0.000 1.041 110 G CA 0.461 45.562 45.100 0.002 0.000 0.807 110 G HN 0.689 nan 8.290 nan 0.000 0.502 111 R N -1.356 119.131 120.500 -0.021 0.000 2.668 111 R HA 0.738 5.078 4.340 0.000 0.000 0.279 111 R C -0.233 176.040 176.300 -0.046 0.000 0.976 111 R CA -0.789 55.291 56.100 -0.034 0.000 0.978 111 R CB 2.252 32.538 30.300 -0.025 0.000 1.133 111 R HN 0.128 nan 8.270 nan 0.000 0.484 112 V N 3.150 123.026 119.914 -0.062 0.000 2.487 112 V HA 0.289 4.409 4.120 0.000 0.000 0.298 112 V C -0.493 175.564 176.094 -0.061 0.000 1.028 112 V CA -0.812 61.444 62.300 -0.074 0.000 0.860 112 V CB 1.831 33.582 31.823 -0.119 0.000 0.991 112 V HN 0.577 nan 8.190 nan 0.000 0.427 113 L N 6.093 127.286 121.223 -0.050 0.000 2.283 113 L HA 0.496 4.836 4.340 0.000 0.000 0.287 113 L C -0.346 176.494 176.870 -0.050 0.000 1.073 113 L CA -0.241 54.574 54.840 -0.042 0.000 0.822 113 L CB 0.591 42.631 42.059 -0.032 0.000 1.186 113 L HN 0.565 nan 8.230 nan 0.000 0.436 114 I N 7.388 127.927 120.570 -0.051 0.000 2.416 114 I HA 0.185 4.355 4.170 0.000 0.000 0.288 114 I C -1.881 174.206 176.117 -0.050 0.000 1.051 114 I CA -1.838 59.427 61.300 -0.059 0.000 1.375 114 I CB 0.886 38.850 38.000 -0.060 0.000 1.407 114 I HN 0.413 nan 8.210 nan 0.000 0.516 115 P HA -0.002 nan 4.420 nan 0.000 0.262 115 P C 0.347 177.621 177.300 -0.044 0.000 1.182 115 P CA 0.121 63.194 63.100 -0.046 0.000 0.761 115 P CB 0.414 32.083 31.700 -0.052 0.000 0.795 116 N N 3.147 121.826 118.700 -0.035 0.000 2.037 116 N HA -0.228 4.512 4.740 0.000 0.000 0.196 116 N C 1.384 176.873 175.510 -0.035 0.000 1.034 116 N CA 2.215 55.246 53.050 -0.031 0.000 0.861 116 N CB -0.835 37.638 38.487 -0.025 0.000 1.039 116 N HN 0.622 nan 8.380 nan 0.000 0.427 117 N N 0.359 119.037 118.700 -0.037 0.000 2.094 117 N HA -0.151 4.589 4.740 0.000 0.000 0.191 117 N C 1.560 177.038 175.510 -0.054 0.000 1.023 117 N CA 1.062 54.087 53.050 -0.042 0.000 0.857 117 N CB -0.456 38.006 38.487 -0.041 0.000 1.013 117 N HN 0.031 nan 8.380 nan 0.000 0.426 118 L N 0.696 121.882 121.223 -0.063 0.000 2.093 118 L HA 0.037 4.377 4.340 0.000 0.000 0.208 118 L C 2.253 179.079 176.870 -0.073 0.000 1.085 118 L CA 0.907 55.699 54.840 -0.080 0.000 0.755 118 L CB -0.801 41.204 42.059 -0.090 0.000 0.904 118 L HN 0.338 nan 8.230 nan 0.000 0.435 119 I N 0.053 120.589 120.570 -0.057 0.000 2.248 119 I HA -0.317 3.853 4.170 0.000 0.000 0.248 119 I C 2.022 178.115 176.117 -0.041 0.000 1.107 119 I CA 1.246 62.518 61.300 -0.046 0.000 1.373 119 I CB -0.914 37.066 38.000 -0.033 0.000 1.055 119 I HN 0.424 nan 8.210 nan 0.000 0.418 120 N N 0.685 119.361 118.700 -0.040 0.000 2.207 120 N HA -0.125 4.615 4.740 0.000 0.000 0.182 120 N C 1.421 176.905 175.510 -0.043 0.000 1.020 120 N CA 0.961 53.990 53.050 -0.034 0.000 0.858 120 N CB -0.320 38.150 38.487 -0.029 0.000 0.991 120 N HN 0.304 nan 8.380 nan 0.000 0.427 121 D N 1.579 121.943 120.400 -0.060 0.000 2.103 121 D HA -0.088 4.552 4.640 0.000 0.000 0.190 121 D C 0.718 176.968 176.300 -0.083 0.000 0.997 121 D CA 0.986 54.941 54.000 -0.076 0.000 0.833 121 D CB -0.361 40.378 40.800 -0.101 0.000 0.961 121 D HN 0.216 nan 8.370 nan 0.000 0.447 122 A N 0.704 123.464 122.820 -0.100 0.000 2.354 122 A HA 0.197 4.517 4.320 0.000 0.000 0.269 122 A C 0.398 177.954 177.584 -0.047 0.000 1.109 122 A CA -0.396 51.579 52.037 -0.104 0.000 0.800 122 A CB 0.494 19.409 19.000 -0.143 0.000 1.045 122 A HN -0.097 nan 8.150 nan 0.000 0.489 123 K N 2.927 123.321 120.400 -0.011 0.000 3.233 123 K HA 0.143 4.464 4.320 0.000 0.000 0.283 123 K C -0.428 176.183 176.600 0.018 0.000 1.209 123 K CA -0.201 56.091 56.287 0.008 0.000 1.197 123 K CB -1.028 31.489 32.500 0.027 0.000 1.431 123 K HN 0.470 nan 8.250 nan 0.000 0.326 124 L N 1.209 122.433 121.223 0.002 0.000 2.506 124 L HA -0.095 4.245 4.340 0.000 0.000 0.281 124 L C 1.342 178.219 176.870 0.013 0.000 1.228 124 L CA 1.154 56.000 54.840 0.010 0.000 0.850 124 L CB 0.167 42.220 42.059 -0.010 0.000 1.110 124 L HN 0.436 nan 8.230 nan 0.000 0.496 125 D N 0.475 120.887 120.400 0.021 0.000 2.630 125 D HA 0.153 4.793 4.640 0.000 0.000 0.137 125 D C -0.556 175.755 176.300 0.018 0.000 1.483 125 D CA 0.051 54.062 54.000 0.019 0.000 1.490 125 D CB 0.576 41.392 40.800 0.026 0.000 1.894 125 D HN 0.343 nan 8.370 nan 0.000 0.269 126 K N 0.418 120.834 120.400 0.027 0.000 2.584 126 K HA 0.283 4.603 4.320 0.000 0.000 0.260 126 K C -1.760 174.862 176.600 0.036 0.000 0.949 126 K CA -0.275 56.027 56.287 0.026 0.000 0.888 126 K CB 1.002 33.515 32.500 0.022 0.000 1.330 126 K HN 0.137 nan 8.250 nan 0.000 0.432 127 E N 3.699 123.923 120.200 0.040 0.000 6.874 127 E HA -0.105 4.245 4.350 0.000 0.000 0.189 127 E C -0.864 175.777 176.600 0.069 0.000 1.005 127 E CA 0.110 56.542 56.400 0.052 0.000 1.559 127 E CB -0.317 29.416 29.700 0.055 0.000 0.926 127 E HN 0.333 nan 8.360 nan 0.000 0.305 128 I N 1.565 122.174 120.570 0.065 0.000 2.707 128 I HA 0.523 4.693 4.170 0.000 0.000 0.309 128 I C 0.645 176.810 176.117 0.081 0.000 1.001 128 I CA -1.002 60.344 61.300 0.076 0.000 1.129 128 I CB 1.782 39.812 38.000 0.049 0.000 1.308 128 I HN 0.128 nan 8.210 nan 0.000 0.466 129 V N 5.244 125.209 119.914 0.085 0.000 2.483 129 V HA 0.427 4.547 4.120 0.000 0.000 0.297 129 V C -0.214 175.895 176.094 0.026 0.000 1.027 129 V CA -0.608 61.706 62.300 0.022 0.000 0.855 129 V CB 2.142 33.901 31.823 -0.107 0.000 0.995 129 V HN 0.387 nan 8.190 nan 0.000 0.424 130 L N 6.465 127.736 121.223 0.079 0.000 2.272 130 L HA 0.659 4.999 4.340 0.000 0.000 0.289 130 L C -0.348 176.616 176.870 0.157 0.000 1.032 130 L CA -0.459 54.445 54.840 0.108 0.000 0.810 130 L CB 1.517 43.627 42.059 0.086 0.000 1.205 130 L HN 0.671 nan 8.230 nan 0.000 0.422 131 I N -0.231 120.383 120.570 0.073 0.000 2.474 131 I HA 0.731 4.901 4.170 0.000 0.000 0.294 131 I C 0.396 176.551 176.117 0.064 0.000 1.005 131 I CA -0.676 60.656 61.300 0.053 0.000 1.113 131 I CB 1.911 39.862 38.000 -0.082 0.000 1.289 131 I HN 0.505 nan 8.210 nan 0.000 0.436 132 G N 3.979 112.831 108.800 0.087 0.000 2.432 132 G HA2 0.364 4.324 3.960 0.000 0.000 0.257 132 G HA3 0.364 4.324 3.960 0.000 0.000 0.257 132 G C -0.080 174.777 174.900 -0.071 0.000 1.238 132 G CA -0.263 44.829 45.100 -0.013 0.000 0.838 132 G HN 0.706 nan 8.290 nan 0.000 0.547 133 Q N 1.687 121.365 119.800 -0.203 0.000 2.106 133 Q HA 0.166 4.506 4.340 0.000 0.000 0.273 133 Q C 0.571 176.572 176.000 0.002 0.000 0.853 133 Q CA -0.828 54.856 55.803 -0.199 0.000 1.118 133 Q CB -0.059 28.261 28.738 -0.697 0.000 1.240 133 Q HN 0.742 nan 8.270 nan 0.000 0.445 134 F N 0.696 120.560 119.950 -0.143 0.000 2.562 134 F HA -0.513 4.015 4.527 0.000 0.000 0.696 134 F C 1.204 176.963 175.800 -0.067 0.000 0.486 134 F CA 2.587 60.537 58.000 -0.083 0.000 0.708 134 F CB -0.562 38.435 39.000 -0.005 0.000 1.600 134 F HN 0.245 nan 8.300 nan 0.000 0.266 135 D N -0.645 119.948 120.400 0.321 0.000 2.123 135 D HA -0.027 4.613 4.640 0.000 0.000 0.200 135 D C 0.805 177.274 176.300 0.283 0.000 0.976 135 D CA 1.987 56.195 54.000 0.346 0.000 0.831 135 D CB -0.189 40.879 40.800 0.446 0.000 0.974 135 D HN 0.713 nan 8.370 nan 0.000 0.469 136 H N -2.271 116.836 119.070 0.062 0.000 2.959 136 H HA 0.511 5.067 4.556 0.000 0.000 0.296 136 H C -1.290 174.068 175.328 0.049 0.000 1.421 136 H CA -0.907 55.185 56.048 0.074 0.000 1.206 136 H CB 0.748 30.535 29.762 0.041 0.000 1.891 136 H HN -0.144 nan 8.280 nan 0.000 0.573 137 L N 0.576 121.853 121.223 0.090 0.000 2.342 137 L HA 0.376 4.716 4.340 0.000 0.000 0.271 137 L C -0.262 176.655 176.870 0.078 0.000 1.008 137 L CA -0.294 54.553 54.840 0.011 0.000 0.818 137 L CB 1.760 43.866 42.059 0.078 0.000 1.296 137 L HN 0.691 nan 8.230 nan 0.000 0.427 138 E N 3.721 123.960 120.200 0.065 0.000 2.222 138 E HA 0.497 4.847 4.350 0.000 0.000 0.267 138 E C -1.193 175.452 176.600 0.075 0.000 0.884 138 E CA -0.564 55.893 56.400 0.095 0.000 0.764 138 E CB 2.562 32.403 29.700 0.235 0.000 1.169 138 E HN 0.390 nan 8.360 nan 0.000 0.413 139 I N 2.526 123.063 120.570 -0.054 0.000 2.339 139 I HA 0.351 4.521 4.170 0.000 0.000 0.290 139 I C -0.866 175.216 176.117 -0.059 0.000 0.994 139 I CA -0.541 60.748 61.300 -0.020 0.000 1.191 139 I CB 0.664 38.623 38.000 -0.069 0.000 1.343 139 I HN 0.372 nan 8.210 nan 0.000 0.458 140 W N 3.787 125.028 121.300 -0.097 0.000 2.820 140 W HA 0.347 5.007 4.660 0.000 0.000 0.350 140 W C -0.319 176.196 176.519 -0.007 0.000 1.116 140 W CA -0.506 56.806 57.345 -0.054 0.000 1.146 140 W CB 0.867 30.282 29.460 -0.075 0.000 1.433 140 W HN 0.323 nan 8.180 nan 0.000 0.561 141 D N 1.154 121.752 120.400 0.329 0.000 2.264 141 D HA 0.104 4.745 4.640 0.000 0.000 0.250 141 D C 1.177 177.647 176.300 0.284 0.000 1.113 141 D CA -0.020 54.113 54.000 0.222 0.000 0.871 141 D CB 1.360 42.263 40.800 0.171 0.000 1.167 141 D HN 0.389 nan 8.370 nan 0.000 0.447 142 K N 3.196 123.718 120.400 0.203 0.000 2.034 142 K HA -0.314 4.006 4.320 0.000 0.000 0.214 142 K C 1.643 178.357 176.600 0.190 0.000 1.051 142 K CA 1.747 58.153 56.287 0.198 0.000 0.931 142 K CB 0.016 32.593 32.500 0.130 0.000 0.715 142 K HN 0.304 nan 8.250 nan 0.000 0.446 143 K N 0.583 121.071 120.400 0.147 0.000 2.026 143 K HA -0.136 4.184 4.320 0.000 0.000 0.208 143 K C 1.962 178.651 176.600 0.149 0.000 1.048 143 K CA 1.413 57.770 56.287 0.116 0.000 0.929 143 K CB -0.421 32.133 32.500 0.091 0.000 0.713 143 K HN 0.109 nan 8.250 nan 0.000 0.439 144 L N 0.177 121.530 121.223 0.215 0.000 2.012 144 L HA -0.165 4.175 4.340 0.000 0.000 0.210 144 L C 2.332 179.405 176.870 0.339 0.000 1.073 144 L CA 1.826 56.840 54.840 0.291 0.000 0.748 144 L CB -1.015 41.261 42.059 0.361 0.000 0.891 144 L HN 0.312 nan 8.230 nan 0.000 0.431 145 Y N 0.768 121.179 120.300 0.185 0.000 2.128 145 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 145 Y C 2.457 178.276 175.900 -0.135 0.000 1.154 145 Y CA 1.906 59.870 58.100 -0.228 0.000 1.149 145 Y CB -0.305 37.934 38.460 -0.368 0.000 0.976 145 Y HN 0.327 nan 8.280 nan 0.000 0.505 146 E N -0.388 119.723 120.200 -0.148 0.000 2.110 146 E HA -0.209 4.141 4.350 0.000 0.000 0.193 146 E C 1.697 178.203 176.600 -0.157 0.000 0.988 146 E CA 1.252 57.523 56.400 -0.215 0.000 0.804 146 E CB -0.130 29.530 29.700 -0.067 0.000 0.745 146 E HN 0.548 nan 8.360 nan 0.000 0.458 147 D N 0.095 120.472 120.400 -0.039 0.000 2.117 147 D HA -0.159 4.481 4.640 0.000 0.000 0.198 147 D C 1.716 178.009 176.300 -0.011 0.000 0.982 147 D CA 0.788 54.786 54.000 -0.003 0.000 0.828 147 D CB -0.415 40.425 40.800 0.066 0.000 0.967 147 D HN 0.190 nan 8.370 nan 0.000 0.464 148 Y N 1.278 121.510 120.300 -0.113 0.000 2.114 148 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 148 Y C 1.989 177.772 175.900 -0.195 0.000 1.165 148 Y CA 1.207 59.242 58.100 -0.107 0.000 1.148 148 Y CB -0.333 38.035 38.460 -0.153 0.000 0.972 148 Y HN -0.116 nan 8.280 nan 0.000 0.504 149 L N 0.144 121.134 121.223 -0.388 0.000 2.109 149 L HA -0.055 4.285 4.340 0.000 0.000 0.207 149 L C 2.693 179.377 176.870 -0.311 0.000 1.086 149 L CA 1.794 56.367 54.840 -0.446 0.000 0.760 149 L CB -1.752 40.020 42.059 -0.479 0.000 0.910 149 L HN 0.361 nan 8.230 nan 0.000 0.437 150 A N -0.671 122.014 122.820 -0.225 0.000 1.908 150 A HA -0.140 4.180 4.320 0.000 0.000 0.218 150 A C 1.627 179.125 177.584 -0.144 0.000 1.181 150 A CA 1.328 53.274 52.037 -0.151 0.000 0.627 150 A CB -0.475 18.464 19.000 -0.100 0.000 0.818 150 A HN 0.491 nan 8.150 nan 0.000 0.445 151 N N -0.346 118.259 118.700 -0.158 0.000 2.460 151 N HA 0.333 5.073 4.740 0.000 0.000 0.296 151 N C 0.122 175.498 175.510 -0.223 0.000 1.319 151 N CA 1.023 53.990 53.050 -0.139 0.000 0.945 151 N CB -0.039 38.394 38.487 -0.089 0.000 1.096 151 N HN 0.787 nan 8.380 nan 0.000 0.538 152 S N -0.977 114.595 115.700 -0.213 0.000 3.088 152 S HA -0.156 4.314 4.470 0.000 0.000 0.857 152 S C -0.284 174.209 174.600 -0.179 0.000 1.010 152 S CA 0.033 58.078 58.200 -0.259 0.000 1.289 152 S CB -1.526 61.351 63.200 -0.537 0.000 0.917 152 S HN 0.487 nan 8.310 nan 0.000 0.254 153 E N 2.659 122.786 120.200 -0.122 0.000 2.585 153 E HA 0.443 4.793 4.350 0.000 0.000 0.256 153 E C 1.057 177.608 176.600 -0.082 0.000 1.383 153 E CA -0.097 56.252 56.400 -0.086 0.000 1.029 153 E CB 0.289 29.954 29.700 -0.057 0.000 1.044 153 E HN 1.030 nan 8.360 nan 0.000 0.595 154 S N 0.190 115.854 115.700 -0.059 0.000 2.584 154 S HA -0.032 4.438 4.470 0.000 0.000 0.270 154 S C 0.910 175.486 174.600 -0.040 0.000 1.346 154 S CA -0.648 57.522 58.200 -0.050 0.000 1.018 154 S CB 0.718 63.895 63.200 -0.039 0.000 0.899 154 S HN 0.529 nan 8.310 nan 0.000 0.542 155 L N 0.853 122.055 121.223 -0.035 0.000 2.079 155 L HA -0.045 4.295 4.340 0.000 0.000 0.210 155 L C 2.110 178.970 176.870 -0.016 0.000 1.081 155 L CA 1.970 56.797 54.840 -0.022 0.000 0.752 155 L CB -1.197 40.852 42.059 -0.017 0.000 0.896 155 L HN 0.793 nan 8.230 nan 0.000 0.433 156 E N -0.846 119.343 120.200 -0.018 0.000 2.046 156 E HA -0.117 4.233 4.350 0.000 0.000 0.190 156 E C 2.090 178.681 176.600 -0.015 0.000 0.982 156 E CA 1.707 58.098 56.400 -0.015 0.000 0.800 156 E CB -0.742 28.949 29.700 -0.015 0.000 0.756 156 E HN 0.449 nan 8.360 nan 0.000 0.449 157 T N 0.526 115.068 114.554 -0.019 0.000 2.665 157 T HA -0.159 4.191 4.350 0.000 0.000 0.268 157 T C 2.010 176.701 174.700 -0.015 0.000 1.035 157 T CA 1.458 63.547 62.100 -0.018 0.000 1.151 157 T CB -0.417 68.436 68.868 -0.024 0.000 0.862 157 T HN -0.037 nan 8.240 nan 0.000 0.438 158 V N 1.560 121.464 119.914 -0.015 0.000 2.358 158 V HA -0.143 3.977 4.120 0.000 0.000 0.246 158 V C 2.885 178.977 176.094 -0.003 0.000 1.047 158 V CA 1.622 63.917 62.300 -0.008 0.000 1.035 158 V CB -1.211 30.609 31.823 -0.005 0.000 0.658 158 V HN 0.541 nan 8.190 nan 0.000 0.452 159 A N -0.181 122.637 122.820 -0.004 0.000 1.908 159 A HA -0.273 4.047 4.320 0.000 0.000 0.218 159 A C 2.157 179.738 177.584 -0.004 0.000 1.181 159 A CA 2.060 54.096 52.037 -0.002 0.000 0.627 159 A CB -0.565 18.432 19.000 -0.004 0.000 0.818 159 A HN 0.527 nan 8.150 nan 0.000 0.445 160 E N 0.193 120.389 120.200 -0.006 0.000 2.171 160 E HA -0.178 4.172 4.350 0.000 0.000 0.197 160 E C 2.109 178.706 176.600 -0.006 0.000 0.997 160 E CA 1.483 57.879 56.400 -0.007 0.000 0.810 160 E CB -0.206 29.489 29.700 -0.008 0.000 0.738 160 E HN 0.634 nan 8.360 nan 0.000 0.467 161 R N -0.649 119.848 120.500 -0.005 0.000 2.193 161 R HA 0.041 4.381 4.340 0.000 0.000 0.213 161 R C 0.820 177.119 176.300 -0.003 0.000 1.055 161 R CA 0.152 56.250 56.100 -0.004 0.000 0.995 161 R CB -0.157 30.142 30.300 -0.003 0.000 0.893 161 R HN 0.226 nan 8.270 nan 0.000 0.459 162 M N 0.000 119.599 119.600 -0.002 0.000 2.572 162 M HA 0.000 4.480 4.480 0.000 0.000 0.227 162 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 162 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411