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 3cf5_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLKTKYNDQV RPALMQQFGY SSVMAVPRIE KIVVNEGLGS SKEDSKAIDK DATA SEQUENCE AAKELALITL QKPIITKAKK SISNFKLRQG MPVGIKVTLR GERMYVFLEK DATA SEQUENCE LINIGLPRIR DFRGINPNAF DGRGNYNLGI KEQLIFPEIT YDMVDKTRGM DATA SEQUENCE DITIVTTAKT DEEARALLQS MGLPFRK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.971 176.000 -0.049 0.000 1.003 3 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 4 L N 0.554 121.737 121.223 -0.067 0.000 0.636 4 L HA -0.316 4.024 4.340 0.000 0.000 0.356 4 L C 0.591 177.387 176.870 -0.123 0.000 0.982 4 L CA 2.483 57.251 54.840 -0.120 0.000 1.223 4 L CB -0.183 41.745 42.059 -0.219 0.000 0.091 4 L HN 0.702 nan 8.230 nan 0.000 0.099 5 K N -2.388 117.916 120.400 -0.161 0.000 3.030 5 K HA -0.231 4.089 4.320 0.000 0.000 0.384 5 K C 1.155 177.797 176.600 0.071 0.000 0.560 5 K CA 1.549 57.804 56.287 -0.053 0.000 1.690 5 K CB -1.694 30.772 32.500 -0.056 0.000 1.009 5 K HN 0.858 nan 8.250 nan 0.000 0.444 6 T N 0.874 115.431 114.554 0.005 0.000 2.698 6 T HA -0.019 4.331 4.350 0.000 0.000 0.260 6 T C 1.430 176.112 174.700 -0.030 0.000 1.044 6 T CA 1.657 63.752 62.100 -0.010 0.000 1.149 6 T CB -0.105 68.752 68.868 -0.018 0.000 0.864 6 T HN 0.322 nan 8.240 nan 0.000 0.419 7 K N 0.043 120.427 120.400 -0.026 0.000 2.360 7 K HA -0.103 4.217 4.320 0.000 0.000 0.201 7 K C 1.980 178.556 176.600 -0.041 0.000 1.046 7 K CA 0.817 57.081 56.287 -0.038 0.000 0.945 7 K CB -0.232 32.251 32.500 -0.028 0.000 0.750 7 K HN 0.417 nan 8.250 nan 0.000 0.464 8 Y N 2.732 122.958 120.300 -0.124 0.000 2.036 8 Y HA -0.293 4.257 4.550 0.000 0.000 0.273 8 Y C 1.695 177.536 175.900 -0.098 0.000 1.135 8 Y CA 1.482 59.497 58.100 -0.141 0.000 1.106 8 Y CB -0.702 37.625 38.460 -0.221 0.000 0.976 8 Y HN 0.045 nan 8.280 nan 0.000 0.483 9 N N 0.778 119.123 118.700 -0.592 0.000 2.009 9 N HA -0.208 4.532 4.740 0.000 0.000 0.195 9 N C 1.358 176.664 175.510 -0.339 0.000 1.076 9 N CA 1.725 54.425 53.050 -0.584 0.000 0.863 9 N CB -1.100 37.224 38.487 -0.271 0.000 1.062 9 N HN 0.386 nan 8.380 nan 0.000 0.425 10 D N 0.972 121.260 120.400 -0.188 0.000 2.866 10 D HA -0.250 4.390 4.640 0.000 0.000 0.362 10 D C 1.999 178.231 176.300 -0.113 0.000 1.109 10 D CA 1.871 55.799 54.000 -0.120 0.000 1.179 10 D CB -0.533 40.221 40.800 -0.076 0.000 1.317 10 D HN 0.333 nan 8.370 nan 0.000 0.500 11 Q N -0.475 119.270 119.800 -0.091 0.000 2.077 11 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 11 Q C 2.188 178.138 176.000 -0.084 0.000 0.989 11 Q CA 1.504 57.266 55.803 -0.068 0.000 0.853 11 Q CB -0.105 28.605 28.738 -0.047 0.000 0.907 11 Q HN 0.237 nan 8.270 nan 0.000 0.418 12 V N 0.017 119.843 119.914 -0.146 0.000 2.325 12 V HA -0.182 3.938 4.120 0.000 0.000 0.229 12 V C 2.215 178.179 176.094 -0.218 0.000 1.062 12 V CA 1.357 63.554 62.300 -0.171 0.000 1.039 12 V CB -0.925 30.753 31.823 -0.242 0.000 0.667 12 V HN 0.348 nan 8.190 nan 0.000 0.474 13 R N 0.969 121.250 120.500 -0.365 0.000 2.248 13 R HA -0.275 4.065 4.340 0.000 0.000 0.236 13 R C -0.016 176.161 176.300 -0.204 0.000 1.111 13 R CA 3.232 59.125 56.100 -0.345 0.000 0.894 13 R CB -1.902 28.175 30.300 -0.372 0.000 0.905 13 R HN 0.399 nan 8.270 nan 0.000 0.426 14 P HA -0.166 nan 4.420 nan 0.000 0.210 14 P C 1.087 178.378 177.300 -0.015 0.000 1.185 14 P CA 2.392 65.452 63.100 -0.067 0.000 0.924 14 P CB -0.375 31.289 31.700 -0.061 0.000 0.786 15 A N -0.929 121.882 122.820 -0.015 0.000 2.023 15 A HA -0.254 4.066 4.320 0.000 0.000 0.223 15 A C 2.240 179.901 177.584 0.127 0.000 1.180 15 A CA 1.893 53.949 52.037 0.031 0.000 0.659 15 A CB -1.868 17.139 19.000 0.011 0.000 0.817 15 A HN 0.134 nan 8.150 nan 0.000 0.466 16 L N -2.340 118.953 121.223 0.116 0.000 2.005 16 L HA -0.204 4.136 4.340 0.000 0.000 0.207 16 L C 2.713 179.864 176.870 0.468 0.000 1.072 16 L CA 1.644 56.664 54.840 0.300 0.000 0.744 16 L CB -0.481 41.457 42.059 -0.202 0.000 0.895 16 L HN 0.308 nan 8.230 nan 0.000 0.433 17 M N -0.782 118.952 119.600 0.223 0.000 2.213 17 M HA -0.138 4.342 4.480 0.000 0.000 0.263 17 M C 1.412 177.831 176.300 0.197 0.000 1.062 17 M CA 1.293 56.748 55.300 0.259 0.000 1.105 17 M CB -0.348 32.334 32.600 0.138 0.000 1.385 17 M HN 0.115 nan 8.290 nan 0.000 0.417 18 Q N -0.200 119.684 119.800 0.140 0.000 2.294 18 Q HA 0.076 4.416 4.340 0.000 0.000 0.256 18 Q C 0.900 176.942 176.000 0.071 0.000 0.907 18 Q CA 0.295 56.145 55.803 0.079 0.000 0.954 18 Q CB 0.045 28.806 28.738 0.039 0.000 1.102 18 Q HN 0.683 nan 8.270 nan 0.000 0.429 19 Q N -1.925 117.944 119.800 0.116 0.000 2.093 19 Q HA 0.106 4.446 4.340 0.000 0.000 0.188 19 Q C -0.332 175.550 176.000 -0.197 0.000 0.697 19 Q CA 0.148 55.914 55.803 -0.061 0.000 0.827 19 Q CB 0.624 29.338 28.738 -0.040 0.000 1.250 19 Q HN 0.183 nan 8.270 nan 0.000 0.413 20 F N -0.316 119.672 119.950 0.064 0.000 3.114 20 F HA 0.772 5.299 4.527 0.000 0.000 0.195 20 F C 0.553 176.363 175.800 0.016 0.000 1.540 20 F CA -0.170 57.851 58.000 0.035 0.000 0.910 20 F CB 0.784 39.841 39.000 0.095 0.000 1.972 20 F HN -0.070 nan 8.300 nan 0.000 0.385 21 G N -0.352 108.587 108.800 0.232 0.000 3.411 21 G HA2 0.380 4.340 3.960 0.000 0.000 0.298 21 G HA3 0.380 4.340 3.960 0.000 0.000 0.298 21 G C -2.216 172.673 174.900 -0.017 0.000 3.379 21 G CA -0.419 44.743 45.100 0.103 0.000 0.608 21 G HN 0.221 nan 8.290 nan 0.000 0.292 22 Y N 1.027 121.342 120.300 0.024 0.000 2.323 22 Y HA 0.401 4.951 4.550 0.000 0.000 0.331 22 Y C 1.675 177.569 175.900 -0.010 0.000 1.092 22 Y CA -0.301 57.791 58.100 -0.014 0.000 1.150 22 Y CB 2.263 40.685 38.460 -0.064 0.000 1.200 22 Y HN 0.375 nan 8.280 nan 0.000 0.472 23 S N 0.615 116.382 115.700 0.112 0.000 2.507 23 S HA -0.009 4.461 4.470 0.000 0.000 0.235 23 S C 0.188 174.830 174.600 0.071 0.000 0.988 23 S CA 0.730 58.971 58.200 0.067 0.000 0.944 23 S CB -0.097 63.126 63.200 0.039 0.000 0.762 23 S HN 0.603 nan 8.310 nan 0.000 0.526 24 S N -1.279 114.482 115.700 0.101 0.000 2.727 24 S HA 0.305 4.775 4.470 0.000 0.000 0.278 24 S C 0.555 175.168 174.600 0.021 0.000 1.186 24 S CA -0.317 57.915 58.200 0.052 0.000 0.836 24 S CB 1.551 64.774 63.200 0.038 0.000 1.186 24 S HN 0.096 nan 8.310 nan 0.000 0.499 25 V N -1.011 118.886 119.914 -0.028 0.000 3.644 25 V HA 0.203 4.323 4.120 0.000 0.000 0.267 25 V C 1.427 177.468 176.094 -0.088 0.000 1.277 25 V CA 0.416 62.658 62.300 -0.096 0.000 1.096 25 V CB -0.439 31.336 31.823 -0.081 0.000 0.828 25 V HN 0.680 nan 8.190 nan 0.000 0.446 26 M N 2.039 121.619 119.600 -0.032 0.000 2.123 26 M HA 0.228 4.708 4.480 0.000 0.000 0.263 26 M C 2.091 178.384 176.300 -0.011 0.000 1.069 26 M CA 1.987 57.279 55.300 -0.013 0.000 1.133 26 M CB -1.343 31.261 32.600 0.007 0.000 1.356 26 M HN 0.520 nan 8.290 nan 0.000 0.415 27 A N 0.906 123.740 122.820 0.024 0.000 2.324 27 A HA 0.336 4.656 4.320 0.000 0.000 0.240 27 A C 0.243 177.876 177.584 0.083 0.000 1.347 27 A CA -0.058 52.033 52.037 0.090 0.000 1.036 27 A CB -0.895 18.201 19.000 0.160 0.000 0.917 27 A HN 0.171 nan 8.150 nan 0.000 0.519 28 V N 0.293 120.083 119.914 -0.206 0.000 2.495 28 V HA 0.289 4.409 4.120 0.000 0.000 0.298 28 V C -2.560 173.358 176.094 -0.293 0.000 1.031 28 V CA -2.276 59.653 62.300 -0.618 0.000 0.871 28 V CB 1.611 32.863 31.823 -0.952 0.000 0.988 28 V HN 0.176 nan 8.190 nan 0.000 0.432 29 P HA 0.076 nan 4.420 nan 0.000 0.261 29 P C -0.302 176.984 177.300 -0.023 0.000 1.165 29 P CA 0.752 63.808 63.100 -0.074 0.000 0.759 29 P CB 0.401 32.064 31.700 -0.061 0.000 0.772 30 R N 2.635 123.172 120.500 0.061 0.000 3.080 30 R HA 0.690 5.030 4.340 0.000 0.000 0.248 30 R C -0.511 175.852 176.300 0.105 0.000 1.324 30 R CA -1.098 55.108 56.100 0.176 0.000 1.036 30 R CB 1.111 31.527 30.300 0.192 0.000 1.360 30 R HN 0.281 nan 8.270 nan 0.000 0.479 31 I N 1.074 121.678 120.570 0.056 0.000 2.410 31 I HA 0.170 4.340 4.170 0.000 0.000 0.286 31 I C 0.915 176.969 176.117 -0.106 0.000 1.009 31 I CA -0.207 61.075 61.300 -0.030 0.000 1.111 31 I CB 1.974 39.934 38.000 -0.067 0.000 1.262 31 I HN 0.799 nan 8.210 nan 0.000 0.443 32 E N 6.875 127.036 120.200 -0.065 0.000 2.051 32 E HA -0.028 4.322 4.350 0.000 0.000 0.189 32 E C -0.066 176.471 176.600 -0.106 0.000 0.979 32 E CA 0.973 57.329 56.400 -0.073 0.000 0.803 32 E CB 0.551 30.234 29.700 -0.029 0.000 0.761 32 E HN 0.690 nan 8.360 nan 0.000 0.451 33 K N -0.439 119.908 120.400 -0.088 0.000 2.598 33 K HA 0.349 4.669 4.320 0.000 0.000 0.271 33 K C -1.375 175.192 176.600 -0.055 0.000 0.947 33 K CA -0.763 55.473 56.287 -0.086 0.000 0.854 33 K CB 1.121 33.591 32.500 -0.050 0.000 1.401 33 K HN -0.135 nan 8.250 nan 0.000 0.415 34 I N 2.757 123.295 120.570 -0.055 0.000 2.433 34 I HA 0.426 4.596 4.170 0.000 0.000 0.292 34 I C -0.184 175.952 176.117 0.031 0.000 1.001 34 I CA -0.905 60.381 61.300 -0.023 0.000 1.119 34 I CB 1.532 39.489 38.000 -0.071 0.000 1.289 34 I HN 0.578 nan 8.210 nan 0.000 0.438 35 V N 6.235 126.180 119.914 0.051 0.000 3.158 35 V HA 0.610 4.730 4.120 0.000 0.000 0.315 35 V C -0.226 175.938 176.094 0.117 0.000 1.148 35 V CA -0.813 61.534 62.300 0.078 0.000 1.042 35 V CB 2.799 34.652 31.823 0.050 0.000 1.101 35 V HN 0.379 nan 8.190 nan 0.000 0.448 36 V N 1.775 121.758 119.914 0.116 0.000 2.538 36 V HA 0.287 4.407 4.120 0.000 0.000 0.265 36 V C -0.139 176.003 176.094 0.081 0.000 0.977 36 V CA -0.451 61.927 62.300 0.131 0.000 0.852 36 V CB 0.755 32.682 31.823 0.174 0.000 1.058 36 V HN 0.930 nan 8.190 nan 0.000 0.462 37 N N 2.434 121.173 118.700 0.064 0.000 2.470 37 N HA 0.191 4.931 4.740 0.000 0.000 0.268 37 N C -0.268 175.265 175.510 0.038 0.000 1.136 37 N CA -0.256 52.818 53.050 0.040 0.000 0.961 37 N CB 0.960 39.464 38.487 0.028 0.000 1.067 37 N HN 0.501 nan 8.380 nan 0.000 0.468 38 E N 2.705 122.920 120.200 0.025 0.000 3.170 38 E HA 0.256 4.606 4.350 0.000 0.000 0.212 38 E C -0.239 176.365 176.600 0.008 0.000 1.143 38 E CA -0.578 55.832 56.400 0.018 0.000 1.139 38 E CB 0.310 30.017 29.700 0.013 0.000 1.346 38 E HN 0.694 nan 8.360 nan 0.000 0.432 39 G N 3.116 111.920 108.800 0.006 0.000 3.197 39 G HA2 0.249 4.209 3.960 0.000 0.000 0.257 39 G HA3 0.249 4.209 3.960 0.000 0.000 0.257 39 G C 0.415 175.314 174.900 -0.003 0.000 0.835 39 G CA -0.184 44.916 45.100 0.000 0.000 2.001 39 G HN 0.302 nan 8.290 nan 0.000 0.625 40 L N 0.712 121.934 121.223 -0.003 0.000 2.699 40 L HA 0.847 5.187 4.340 0.000 0.000 0.146 40 L C 1.776 178.644 176.870 -0.004 0.000 1.639 40 L CA -0.060 54.777 54.840 -0.005 0.000 2.637 40 L CB -1.443 40.612 42.059 -0.007 0.000 2.909 40 L HN 0.482 nan 8.230 nan 0.000 0.694 41 G N -1.402 107.396 108.800 -0.003 0.000 2.549 41 G HA2 -0.177 3.783 3.960 0.000 0.000 0.338 41 G HA3 -0.177 3.783 3.960 0.000 0.000 0.338 41 G C 0.801 175.703 174.900 0.003 0.000 1.342 41 G CA 2.352 47.453 45.100 0.000 0.000 0.935 41 G HN 1.501 nan 8.290 nan 0.000 0.534 42 S N -2.937 112.766 115.700 0.006 0.000 3.953 42 S HA -0.392 4.078 4.470 0.000 0.000 0.305 42 S C 2.385 176.994 174.600 0.016 0.000 1.776 42 S CA 3.385 61.592 58.200 0.012 0.000 4.019 42 S CB -1.883 61.322 63.200 0.009 0.000 0.665 42 S HN 2.659 nan 8.310 nan 0.000 0.461 43 S N 0.909 116.616 115.700 0.012 0.000 2.555 43 S HA 0.231 4.701 4.470 0.000 0.000 0.230 43 S C 0.405 175.012 174.600 0.011 0.000 0.978 43 S CA 0.841 59.050 58.200 0.015 0.000 0.934 43 S CB -0.156 63.050 63.200 0.010 0.000 0.766 43 S HN 0.669 nan 8.310 nan 0.000 0.533 44 K N 1.380 121.785 120.400 0.008 0.000 2.814 44 K HA 0.253 4.573 4.320 0.000 0.000 0.205 44 K C -1.081 175.522 176.600 0.005 0.000 1.093 44 K CA 0.023 56.313 56.287 0.005 0.000 1.035 44 K CB 1.150 33.651 32.500 0.002 0.000 1.220 44 K HN 0.202 nan 8.250 nan 0.000 0.576 45 E N 3.068 123.272 120.200 0.007 0.000 2.148 45 E HA -0.008 4.342 4.350 0.000 0.000 0.308 45 E C -0.844 175.758 176.600 0.004 0.000 1.278 45 E CA -0.080 56.324 56.400 0.006 0.000 1.368 45 E CB 0.081 29.786 29.700 0.007 0.000 1.229 45 E HN 0.346 nan 8.360 nan 0.000 0.494 46 D N 1.913 122.314 120.400 0.002 0.000 2.485 46 D HA -0.010 4.630 4.640 0.000 0.000 0.221 46 D C 1.076 177.376 176.300 -0.000 0.000 1.112 46 D CA -0.060 53.941 54.000 0.001 0.000 0.911 46 D CB 1.622 42.423 40.800 0.001 0.000 1.019 46 D HN 0.301 nan 8.370 nan 0.000 0.516 47 S N 2.103 117.803 115.700 -0.000 0.000 2.484 47 S HA -0.283 4.187 4.470 0.000 0.000 0.250 47 S C 1.452 176.051 174.600 -0.002 0.000 0.995 47 S CA 0.952 59.152 58.200 -0.001 0.000 0.967 47 S CB -0.267 62.933 63.200 -0.001 0.000 0.752 47 S HN 0.531 nan 8.310 nan 0.000 0.517 48 K N 1.241 121.640 120.400 -0.002 0.000 2.168 48 K HA 0.461 4.781 4.320 0.000 0.000 0.201 48 K C 2.369 178.966 176.600 -0.004 0.000 1.049 48 K CA 0.668 56.954 56.287 -0.003 0.000 0.974 48 K CB -0.532 31.967 32.500 -0.002 0.000 0.792 48 K HN 0.279 nan 8.250 nan 0.000 0.463 49 A N 2.316 125.134 122.820 -0.003 0.000 1.969 49 A HA -0.038 4.282 4.320 0.000 0.000 0.218 49 A C 2.227 179.806 177.584 -0.007 0.000 1.169 49 A CA 1.046 53.081 52.037 -0.004 0.000 0.635 49 A CB -0.818 18.180 19.000 -0.003 0.000 0.810 49 A HN 0.285 nan 8.150 nan 0.000 0.445 50 I N 0.686 121.252 120.570 -0.006 0.000 2.185 50 I HA -0.329 3.841 4.170 0.000 0.000 0.246 50 I C 1.726 177.837 176.117 -0.010 0.000 1.088 50 I CA 1.688 62.983 61.300 -0.007 0.000 1.347 50 I CB -0.760 37.237 38.000 -0.005 0.000 1.041 50 I HN 0.318 nan 8.210 nan 0.000 0.415 51 D N 1.267 121.662 120.400 -0.010 0.000 2.117 51 D HA -0.206 4.434 4.640 0.000 0.000 0.197 51 D C 1.987 178.277 176.300 -0.016 0.000 0.987 51 D CA 0.990 54.982 54.000 -0.012 0.000 0.829 51 D CB -0.486 40.308 40.800 -0.010 0.000 0.961 51 D HN 0.355 nan 8.370 nan 0.000 0.460 52 K N 1.143 121.533 120.400 -0.016 0.000 2.032 52 K HA -0.256 4.064 4.320 0.000 0.000 0.218 52 K C 2.048 178.629 176.600 -0.032 0.000 1.054 52 K CA 1.721 57.995 56.287 -0.021 0.000 0.941 52 K CB -0.268 32.221 32.500 -0.018 0.000 0.720 52 K HN 0.073 nan 8.250 nan 0.000 0.449 53 A N 0.941 123.742 122.820 -0.031 0.000 1.849 53 A HA -0.238 4.082 4.320 0.000 0.000 0.216 53 A C 2.331 179.894 177.584 -0.034 0.000 1.225 53 A CA 3.000 55.016 52.037 -0.035 0.000 0.653 53 A CB -1.485 17.501 19.000 -0.023 0.000 0.844 53 A HN 0.578 nan 8.150 nan 0.000 0.453 54 A N -0.714 122.092 122.820 -0.025 0.000 1.870 54 A HA -0.324 3.996 4.320 0.000 0.000 0.219 54 A C 2.087 179.652 177.584 -0.032 0.000 1.286 54 A CA 2.738 54.760 52.037 -0.024 0.000 0.682 54 A CB -0.872 18.117 19.000 -0.018 0.000 0.844 54 A HN 0.498 nan 8.150 nan 0.000 0.460 55 K N -0.389 119.994 120.400 -0.028 0.000 2.117 55 K HA -0.276 4.045 4.320 0.000 0.000 0.215 55 K C 1.867 178.443 176.600 -0.040 0.000 1.053 55 K CA 2.220 58.489 56.287 -0.030 0.000 0.935 55 K CB -0.638 31.847 32.500 -0.025 0.000 0.719 55 K HN 0.778 nan 8.250 nan 0.000 0.460 56 E N 0.386 120.557 120.200 -0.047 0.000 1.998 56 E HA -0.105 4.245 4.350 0.000 0.000 0.195 56 E C 2.250 178.806 176.600 -0.072 0.000 0.994 56 E CA 0.987 57.348 56.400 -0.065 0.000 0.835 56 E CB -0.216 29.433 29.700 -0.085 0.000 0.786 56 E HN 0.117 nan 8.360 nan 0.000 0.467 57 L N 0.729 121.912 121.223 -0.067 0.000 2.095 57 L HA -0.377 3.963 4.340 0.000 0.000 0.229 57 L C 2.572 179.379 176.870 -0.106 0.000 1.097 57 L CA 1.656 56.456 54.840 -0.067 0.000 0.813 57 L CB -0.799 41.239 42.059 -0.036 0.000 0.907 57 L HN 0.268 nan 8.230 nan 0.000 0.445 58 A N -0.553 122.220 122.820 -0.078 0.000 1.986 58 A HA -0.160 4.160 4.320 0.000 0.000 0.220 58 A C 2.150 179.678 177.584 -0.093 0.000 1.171 58 A CA 1.785 53.775 52.037 -0.079 0.000 0.640 58 A CB -0.631 18.340 19.000 -0.049 0.000 0.811 58 A HN 0.474 nan 8.150 nan 0.000 0.451 59 L N -0.713 120.459 121.223 -0.085 0.000 2.567 59 L HA 0.172 4.512 4.340 0.000 0.000 0.225 59 L C 1.838 178.650 176.870 -0.098 0.000 1.119 59 L CA 0.478 55.275 54.840 -0.071 0.000 0.871 59 L CB -0.005 42.028 42.059 -0.043 0.000 1.036 59 L HN 0.672 nan 8.230 nan 0.000 0.459 60 I N -4.555 115.916 120.570 -0.164 0.000 4.154 60 I HA 0.174 4.344 4.170 0.000 0.000 0.334 60 I C 1.191 176.813 176.117 -0.826 0.000 1.371 60 I CA 0.494 61.645 61.300 -0.249 0.000 1.110 60 I CB 0.370 38.378 38.000 0.013 0.000 1.085 60 I HN 0.070 nan 8.210 nan 0.000 0.398 61 T N -2.018 112.152 114.554 -0.641 0.000 3.130 61 T HA 0.375 4.726 4.350 0.000 0.000 0.288 61 T C 0.614 175.151 174.700 -0.271 0.000 0.936 61 T CA -0.197 61.456 62.100 -0.745 0.000 0.897 61 T CB -0.217 68.402 68.868 -0.414 0.000 1.178 61 T HN 0.199 nan 8.240 nan 0.000 0.543 62 L N 1.039 122.144 121.223 -0.196 0.000 3.965 62 L HA -0.194 4.146 4.340 0.000 0.000 0.499 62 L C -0.284 176.552 176.870 -0.057 0.000 1.194 62 L CA 0.644 55.430 54.840 -0.090 0.000 0.707 62 L CB -1.630 40.397 42.059 -0.052 0.000 1.414 62 L HN 0.634 nan 8.230 nan 0.000 0.802 63 Q N 0.511 120.275 119.800 -0.059 0.000 2.507 63 Q HA 0.194 4.534 4.340 0.000 0.000 0.248 63 Q C -0.754 175.228 176.000 -0.030 0.000 0.941 63 Q CA -0.857 54.926 55.803 -0.033 0.000 1.003 63 Q CB 1.825 30.552 28.738 -0.019 0.000 1.517 63 Q HN 0.260 nan 8.270 nan 0.000 0.443 64 K N 4.955 125.343 120.400 -0.020 0.000 2.402 64 K HA 0.267 4.587 4.320 0.000 0.000 0.285 64 K C -2.137 174.456 176.600 -0.011 0.000 1.054 64 K CA -0.839 55.438 56.287 -0.017 0.000 1.001 64 K CB 0.603 33.096 32.500 -0.013 0.000 0.946 64 K HN 0.319 nan 8.250 nan 0.000 0.473 65 P HA 0.296 nan 4.420 nan 0.000 0.281 65 P C -0.548 176.751 177.300 -0.002 0.000 1.281 65 P CA -0.534 62.564 63.100 -0.003 0.000 0.811 65 P CB 1.147 32.846 31.700 -0.002 0.000 1.154 66 I N 0.366 120.937 120.570 0.001 0.000 2.493 66 I HA 0.321 4.491 4.170 0.000 0.000 0.298 66 I C 0.614 176.732 176.117 0.001 0.000 0.998 66 I CA -1.197 60.104 61.300 0.001 0.000 1.137 66 I CB 1.653 39.654 38.000 0.001 0.000 1.310 66 I HN 0.144 nan 8.210 nan 0.000 0.445 67 I N 4.462 125.032 120.570 0.000 0.000 2.278 67 I HA -0.014 4.156 4.170 0.000 0.000 0.300 67 I C 0.922 177.039 176.117 0.001 0.000 1.174 67 I CA -0.054 61.246 61.300 0.000 0.000 1.347 67 I CB -0.003 37.996 38.000 -0.001 0.000 1.473 67 I HN 0.615 nan 8.210 nan 0.000 0.595 68 T N 3.849 118.404 114.554 0.002 0.000 3.738 68 T HA 0.047 4.397 4.350 0.000 0.000 0.231 68 T C 0.520 175.221 174.700 0.001 0.000 0.967 68 T CA -0.501 61.600 62.100 0.002 0.000 1.227 68 T CB -0.666 68.203 68.868 0.003 0.000 1.136 68 T HN 0.403 nan 8.240 nan 0.000 0.807 69 K N 2.308 122.709 120.400 0.001 0.000 2.485 69 K HA 0.343 4.663 4.320 0.000 0.000 0.277 69 K C 1.035 177.636 176.600 0.002 0.000 0.990 69 K CA -0.164 56.124 56.287 0.002 0.000 0.994 69 K CB 0.308 32.809 32.500 0.002 0.000 0.906 69 K HN 0.784 nan 8.250 nan 0.000 0.488 70 A N 2.760 125.582 122.820 0.002 0.000 2.622 70 A HA -0.155 4.165 4.320 0.000 0.000 0.235 70 A C 0.866 178.451 177.584 0.003 0.000 1.013 70 A CA 0.529 52.568 52.037 0.003 0.000 0.765 70 A CB -0.074 18.930 19.000 0.006 0.000 0.921 70 A HN 0.838 nan 8.150 nan 0.000 0.506 71 K N 1.145 121.546 120.400 0.002 0.000 2.720 71 K HA -0.068 4.252 4.320 0.000 0.000 0.206 71 K C 0.393 176.995 176.600 0.003 0.000 1.000 71 K CA 0.923 57.211 56.287 0.001 0.000 1.067 71 K CB -0.607 31.893 32.500 -0.000 0.000 0.861 71 K HN 0.777 nan 8.250 nan 0.000 0.492 72 K N -1.963 118.440 120.400 0.004 0.000 3.547 72 K HA -0.152 4.168 4.320 0.000 0.000 0.309 72 K C -0.487 176.118 176.600 0.008 0.000 1.324 72 K CA 0.919 57.209 56.287 0.006 0.000 0.988 72 K CB -1.860 30.642 32.500 0.005 0.000 1.261 72 K HN 0.147 nan 8.250 nan 0.000 0.444 73 S N 1.117 116.822 115.700 0.008 0.000 2.546 73 S HA 0.142 4.612 4.470 0.000 0.000 0.290 73 S C 0.719 175.330 174.600 0.017 0.000 1.290 73 S CA 0.126 58.332 58.200 0.011 0.000 1.069 73 S CB 0.292 63.497 63.200 0.008 0.000 0.846 73 S HN 0.220 nan 8.310 nan 0.000 0.495 74 I N 2.376 122.959 120.570 0.021 0.000 2.954 74 I HA 0.143 4.313 4.170 0.000 0.000 0.312 74 I C 0.137 176.279 176.117 0.041 0.000 1.391 74 I CA -0.292 61.025 61.300 0.029 0.000 0.906 74 I CB 0.219 38.231 38.000 0.021 0.000 2.079 74 I HN 0.405 nan 8.210 nan 0.000 0.618 75 S N 1.376 117.109 115.700 0.054 0.000 2.589 75 S HA 0.034 4.504 4.470 0.000 0.000 0.265 75 S C 1.333 176.008 174.600 0.125 0.000 1.342 75 S CA -0.240 58.007 58.200 0.079 0.000 1.005 75 S CB 0.885 64.130 63.200 0.075 0.000 0.909 75 S HN 0.619 nan 8.310 nan 0.000 0.555 76 N N 0.798 119.589 118.700 0.153 0.000 2.184 76 N HA -0.220 4.520 4.740 0.000 0.000 0.188 76 N C 0.356 175.937 175.510 0.118 0.000 0.923 76 N CA 1.987 55.122 53.050 0.141 0.000 0.897 76 N CB -0.636 37.980 38.487 0.215 0.000 1.060 76 N HN 0.494 nan 8.380 nan 0.000 0.763 77 F N 0.283 120.230 119.950 -0.004 0.000 2.050 77 F HA 0.155 4.682 4.527 0.000 0.000 0.254 77 F C 1.329 177.126 175.800 -0.004 0.000 1.096 77 F CA 0.052 58.050 58.000 -0.004 0.000 1.215 77 F CB -0.398 38.600 39.000 -0.004 0.000 1.757 77 F HN -0.076 nan 8.300 nan 0.000 0.510 78 K N 1.122 121.660 120.400 0.230 0.000 2.336 78 K HA 0.384 4.704 4.320 0.000 0.000 0.290 78 K C -1.688 174.966 176.600 0.091 0.000 1.067 78 K CA 0.221 56.576 56.287 0.112 0.000 0.962 78 K CB -0.528 32.024 32.500 0.087 0.000 1.008 78 K HN 0.351 nan 8.250 nan 0.000 0.467 79 L N 3.720 124.983 121.223 0.066 0.000 2.622 79 L HA 0.555 4.895 4.340 0.000 0.000 0.258 79 L C -0.312 176.577 176.870 0.032 0.000 0.996 79 L CA -0.797 54.072 54.840 0.047 0.000 0.858 79 L CB 1.806 43.898 42.059 0.054 0.000 1.449 79 L HN 0.722 nan 8.230 nan 0.000 0.411 80 R N 0.320 120.834 120.500 0.023 0.000 4.091 80 R HA 0.391 4.731 4.340 0.000 0.000 0.252 80 R C -0.683 175.624 176.300 0.012 0.000 0.962 80 R CA -0.687 55.423 56.100 0.016 0.000 0.763 80 R CB 0.182 30.490 30.300 0.014 0.000 1.819 80 R HN 0.575 nan 8.270 nan 0.000 0.382 81 Q N 0.130 119.935 119.800 0.009 0.000 2.319 81 Q HA 0.405 4.745 4.340 0.000 0.000 0.173 81 Q C 0.156 176.160 176.000 0.006 0.000 1.112 81 Q CA 0.173 55.980 55.803 0.007 0.000 1.144 81 Q CB -0.058 28.683 28.738 0.005 0.000 1.765 81 Q HN 0.698 nan 8.270 nan 0.000 0.594 82 G N 1.570 110.373 108.800 0.005 0.000 2.494 82 G HA2 0.302 4.262 3.960 0.000 0.000 0.297 82 G HA3 0.302 4.262 3.960 0.000 0.000 0.297 82 G C -0.635 174.267 174.900 0.004 0.000 0.971 82 G CA 0.020 45.122 45.100 0.004 0.000 1.378 82 G HN 0.465 nan 8.290 nan 0.000 0.456 83 M N 4.032 123.634 119.600 0.004 0.000 2.393 83 M HA 0.443 4.923 4.480 0.000 0.000 0.299 83 M C -2.714 173.588 176.300 0.004 0.000 1.103 83 M CA -2.265 53.038 55.300 0.004 0.000 0.910 83 M CB 2.959 35.563 32.600 0.006 0.000 1.659 83 M HN 0.032 nan 8.290 nan 0.000 0.445 84 P HA -0.126 nan 4.420 nan 0.000 0.255 84 P C -0.062 177.239 177.300 0.002 0.000 1.161 84 P CA 0.226 63.327 63.100 0.002 0.000 0.768 84 P CB 0.175 31.876 31.700 0.001 0.000 0.746 85 V N 2.060 121.975 119.914 0.001 0.000 3.279 85 V HA 0.508 4.628 4.120 0.000 0.000 0.213 85 V C 0.749 176.843 176.094 -0.000 0.000 1.335 85 V CA 0.908 63.209 62.300 0.001 0.000 1.317 85 V CB -0.529 31.295 31.823 0.001 0.000 1.209 85 V HN 0.458 nan 8.190 nan 0.000 0.525 86 G N 0.196 108.996 108.800 0.000 0.000 2.820 86 G HA2 0.796 4.756 3.960 0.000 0.000 0.291 86 G HA3 0.796 4.756 3.960 0.000 0.000 0.291 86 G C -1.267 173.635 174.900 0.003 0.000 1.323 86 G CA -0.877 44.223 45.100 0.001 0.000 1.055 86 G HN 0.395 nan 8.290 nan 0.000 0.520 87 I N -0.010 120.564 120.570 0.006 0.000 2.571 87 I HA 0.368 4.538 4.170 0.000 0.000 0.289 87 I C -0.597 175.529 176.117 0.014 0.000 1.115 87 I CA -0.690 60.614 61.300 0.007 0.000 1.045 87 I CB 2.540 40.543 38.000 0.004 0.000 1.238 87 I HN 0.329 nan 8.210 nan 0.000 0.424 88 K N 5.666 126.074 120.400 0.013 0.000 2.221 88 K HA 0.798 5.118 4.320 0.000 0.000 0.258 88 K C -1.466 175.146 176.600 0.019 0.000 0.944 88 K CA -0.541 55.757 56.287 0.018 0.000 0.823 88 K CB 2.102 34.610 32.500 0.014 0.000 1.113 88 K HN 0.472 nan 8.250 nan 0.000 0.431 89 V N 2.052 121.985 119.914 0.031 0.000 2.568 89 V HA 0.201 4.321 4.120 0.000 0.000 0.276 89 V C -0.585 175.537 176.094 0.046 0.000 1.002 89 V CA -1.036 61.284 62.300 0.032 0.000 0.879 89 V CB 1.070 32.913 31.823 0.034 0.000 1.040 89 V HN 0.782 nan 8.190 nan 0.000 0.457 90 T N 5.959 120.531 114.554 0.030 0.000 2.909 90 T HA 0.778 5.128 4.350 0.000 0.000 0.289 90 T C -0.250 174.466 174.700 0.026 0.000 1.005 90 T CA -0.196 61.920 62.100 0.027 0.000 1.084 90 T CB 1.259 70.133 68.868 0.011 0.000 0.975 90 T HN 0.450 nan 8.240 nan 0.000 0.509 91 L N 3.391 124.627 121.223 0.022 0.000 2.401 91 L HA 0.722 5.062 4.340 0.000 0.000 0.266 91 L C -0.144 176.694 176.870 -0.054 0.000 0.991 91 L CA -1.093 53.753 54.840 0.010 0.000 0.818 91 L CB 1.918 44.020 42.059 0.070 0.000 1.321 91 L HN 0.658 nan 8.230 nan 0.000 0.413 92 R N 1.161 121.612 120.500 -0.081 0.000 2.668 92 R HA 0.751 5.091 4.340 0.000 0.000 0.272 92 R C 0.225 176.419 176.300 -0.178 0.000 1.019 92 R CA -0.242 55.770 56.100 -0.146 0.000 0.894 92 R CB 1.630 31.872 30.300 -0.096 0.000 1.228 92 R HN 0.667 nan 8.270 nan 0.000 0.460 93 G N 2.412 111.027 108.800 -0.307 0.000 2.793 93 G HA2 -0.473 3.487 3.960 0.000 0.000 0.334 93 G HA3 -0.473 3.487 3.960 0.000 0.000 0.334 93 G C 0.644 175.449 174.900 -0.159 0.000 1.186 93 G CA 0.945 45.891 45.100 -0.257 0.000 0.960 93 G HN 0.761 nan 8.290 nan 0.000 0.562 94 E N 0.515 120.705 120.200 -0.016 0.000 1.987 94 E HA 0.000 4.350 4.350 0.000 0.000 0.200 94 E C 2.630 179.262 176.600 0.053 0.000 0.990 94 E CA 0.969 57.403 56.400 0.056 0.000 0.859 94 E CB -0.202 29.522 29.700 0.041 0.000 0.805 94 E HN 0.520 nan 8.360 nan 0.000 0.499 95 R N 0.395 120.917 120.500 0.037 0.000 2.198 95 R HA -0.261 4.079 4.340 0.000 0.000 0.258 95 R C 2.420 178.772 176.300 0.087 0.000 1.173 95 R CA 1.833 57.971 56.100 0.063 0.000 0.991 95 R CB -0.584 29.742 30.300 0.043 0.000 0.879 95 R HN 0.373 nan 8.270 nan 0.000 0.460 96 M N 0.064 119.662 119.600 -0.005 0.000 2.126 96 M HA -0.260 4.220 4.480 0.000 0.000 0.259 96 M C 1.764 178.053 176.300 -0.019 0.000 1.073 96 M CA 1.880 57.136 55.300 -0.074 0.000 1.103 96 M CB -0.344 32.078 32.600 -0.297 0.000 1.284 96 M HN 0.139 nan 8.290 nan 0.000 0.420 97 Y N -0.099 120.176 120.300 -0.041 0.000 2.207 97 Y HA -0.269 4.281 4.550 0.000 0.000 0.287 97 Y C 2.346 178.232 175.900 -0.022 0.000 1.156 97 Y CA 1.106 59.167 58.100 -0.065 0.000 1.182 97 Y CB -0.439 37.968 38.460 -0.089 0.000 0.979 97 Y HN 0.168 nan 8.280 nan 0.000 0.521 98 V N -0.460 119.565 119.914 0.186 0.000 2.343 98 V HA -0.317 3.803 4.120 0.000 0.000 0.247 98 V C 1.928 178.135 176.094 0.189 0.000 1.051 98 V CA 1.969 64.356 62.300 0.145 0.000 1.036 98 V CB -0.735 31.160 31.823 0.120 0.000 0.654 98 V HN 0.420 nan 8.190 nan 0.000 0.451 99 F N 0.579 120.544 119.950 0.025 0.000 2.179 99 F HA 0.037 4.564 4.527 0.000 0.000 0.292 99 F C 1.985 177.784 175.800 -0.001 0.000 1.089 99 F CA 1.087 59.091 58.000 0.007 0.000 1.295 99 F CB -0.794 38.209 39.000 0.004 0.000 1.041 99 F HN 0.115 nan 8.300 nan 0.000 0.487 100 L N 1.472 122.596 121.223 -0.166 0.000 1.997 100 L HA -0.297 4.043 4.340 0.000 0.000 0.227 100 L C 2.355 179.122 176.870 -0.171 0.000 1.087 100 L CA 2.780 57.457 54.840 -0.271 0.000 0.797 100 L CB -1.570 40.458 42.059 -0.051 0.000 0.902 100 L HN 0.430 nan 8.230 nan 0.000 0.441 101 E N -0.676 119.503 120.200 -0.034 0.000 2.136 101 E HA -0.320 4.030 4.350 0.000 0.000 0.202 101 E C 2.141 178.715 176.600 -0.045 0.000 1.019 101 E CA 2.027 58.411 56.400 -0.027 0.000 0.819 101 E CB -0.110 29.593 29.700 0.004 0.000 0.739 101 E HN 0.569 nan 8.360 nan 0.000 0.458 102 K N 0.036 120.429 120.400 -0.012 0.000 2.034 102 K HA -0.245 4.075 4.320 0.000 0.000 0.214 102 K C 2.322 178.870 176.600 -0.087 0.000 1.051 102 K CA 1.685 57.976 56.287 0.008 0.000 0.931 102 K CB -0.488 32.107 32.500 0.159 0.000 0.715 102 K HN 0.193 nan 8.250 nan 0.000 0.446 103 L N 1.643 122.747 121.223 -0.199 0.000 1.989 103 L HA -0.164 4.176 4.340 0.000 0.000 0.211 103 L C 2.060 178.817 176.870 -0.188 0.000 1.071 103 L CA 1.631 56.313 54.840 -0.264 0.000 0.749 103 L CB -0.422 41.401 42.059 -0.395 0.000 0.890 103 L HN 0.155 nan 8.230 nan 0.000 0.431 104 I N -0.080 120.408 120.570 -0.136 0.000 2.361 104 I HA -0.239 3.931 4.170 0.000 0.000 0.251 104 I C 2.442 178.521 176.117 -0.063 0.000 1.133 104 I CA 1.470 62.723 61.300 -0.079 0.000 1.413 104 I CB -0.788 37.183 38.000 -0.049 0.000 1.073 104 I HN 0.502 nan 8.210 nan 0.000 0.424 105 N N 1.396 120.057 118.700 -0.065 0.000 2.240 105 N HA 0.012 4.752 4.740 0.000 0.000 0.187 105 N C 1.843 177.318 175.510 -0.057 0.000 1.042 105 N CA 1.378 54.401 53.050 -0.044 0.000 0.861 105 N CB 0.330 38.800 38.487 -0.027 0.000 1.026 105 N HN 0.255 nan 8.380 nan 0.000 0.441 106 I N 0.176 120.704 120.570 -0.070 0.000 2.900 106 I HA 0.150 4.320 4.170 0.000 0.000 0.251 106 I C 2.368 178.397 176.117 -0.145 0.000 1.102 106 I CA 0.428 61.682 61.300 -0.076 0.000 1.457 106 I CB -1.017 36.963 38.000 -0.033 0.000 1.285 106 I HN 0.104 nan 8.210 nan 0.000 0.459 107 G N 2.577 111.266 108.800 -0.185 0.000 3.248 107 G HA2 -0.332 3.628 3.960 0.000 0.000 0.228 107 G HA3 -0.332 3.628 3.960 0.000 0.000 0.228 107 G C 1.464 176.144 174.900 -0.367 0.000 1.100 107 G CA 1.534 46.453 45.100 -0.302 0.000 0.750 107 G HN 0.267 nan 8.290 nan 0.000 1.046 108 L N 1.551 122.495 121.223 -0.466 0.000 1.970 108 L HA -0.090 4.250 4.340 0.000 0.000 0.212 108 L C 0.502 176.731 176.870 -1.068 0.000 1.071 108 L CA 1.881 56.178 54.840 -0.906 0.000 0.751 108 L CB -1.427 40.129 42.059 -0.838 0.000 0.889 108 L HN 0.255 nan 8.230 nan 0.000 0.432 109 P HA -0.216 nan 4.420 nan 0.000 0.217 109 P C 0.365 177.565 177.300 -0.167 0.000 1.162 109 P CA 1.516 64.491 63.100 -0.209 0.000 0.901 109 P CB -0.064 31.586 31.700 -0.084 0.000 0.793 110 R N -0.031 120.363 120.500 -0.176 0.000 4.556 110 R HA 0.250 4.590 4.340 0.000 0.000 0.197 110 R C -0.167 176.068 176.300 -0.109 0.000 1.791 110 R CA 0.055 56.100 56.100 -0.090 0.000 1.526 110 R CB -0.924 29.346 30.300 -0.050 0.000 1.410 110 R HN 0.299 nan 8.270 nan 0.000 0.826 111 I N 1.771 122.269 120.570 -0.119 0.000 2.439 111 I HA 0.200 4.370 4.170 0.000 0.000 0.285 111 I C 0.319 176.502 176.117 0.111 0.000 1.021 111 I CA -0.959 60.313 61.300 -0.046 0.000 1.091 111 I CB 1.764 39.645 38.000 -0.198 0.000 1.242 111 I HN 0.155 nan 8.210 nan 0.000 0.439 112 R N 7.004 127.558 120.500 0.090 0.000 2.458 112 R HA 0.004 4.344 4.340 0.000 0.000 0.303 112 R C -0.323 176.047 176.300 0.116 0.000 1.013 112 R CA 0.891 57.047 56.100 0.093 0.000 1.026 112 R CB 0.287 30.625 30.300 0.063 0.000 0.948 112 R HN 0.782 nan 8.270 nan 0.000 0.417 113 D N 2.125 122.594 120.400 0.114 0.000 2.876 113 D HA -0.253 4.387 4.640 0.000 0.000 0.196 113 D C 0.017 176.395 176.300 0.130 0.000 1.014 113 D CA 0.995 55.053 54.000 0.096 0.000 1.012 113 D CB -1.492 39.352 40.800 0.073 0.000 1.080 113 D HN 0.519 nan 8.370 nan 0.000 0.438 114 F N 1.330 121.290 119.950 0.016 0.000 2.589 114 F HA 0.132 4.659 4.527 0.000 0.000 0.352 114 F C 1.720 177.527 175.800 0.010 0.000 1.168 114 F CA 0.976 58.983 58.000 0.012 0.000 1.353 114 F CB 0.424 39.431 39.000 0.011 0.000 1.116 114 F HN -0.117 nan 8.300 nan 0.000 0.608 115 R N 1.687 121.638 120.500 -0.915 0.000 2.658 115 R HA 0.372 4.712 4.340 0.000 0.000 0.223 115 R C 0.224 176.022 176.300 -0.836 0.000 0.985 115 R CA 0.017 55.731 56.100 -0.644 0.000 1.290 115 R CB 0.678 30.802 30.300 -0.294 0.000 1.723 115 R HN 0.911 nan 8.270 nan 0.000 0.527 116 G N 1.108 109.139 108.800 -1.281 0.000 2.350 116 G HA2 0.211 4.171 3.960 0.000 0.000 0.282 116 G HA3 0.211 4.171 3.960 0.000 0.000 0.282 116 G C -1.780 172.917 174.900 -0.338 0.000 1.314 116 G CA -0.999 43.697 45.100 -0.675 0.000 0.915 116 G HN -0.028 nan 8.290 nan 0.000 0.499 117 I N 0.746 121.189 120.570 -0.212 0.000 2.647 117 I HA 0.344 4.514 4.170 0.000 0.000 0.295 117 I C 0.293 176.222 176.117 -0.313 0.000 1.078 117 I CA -1.029 60.168 61.300 -0.171 0.000 1.048 117 I CB 2.100 40.033 38.000 -0.111 0.000 1.239 117 I HN 0.626 nan 8.210 nan 0.000 0.421 118 N N 6.380 125.011 118.700 -0.114 0.000 2.294 118 N HA -0.014 4.726 4.740 0.000 0.000 0.248 118 N C -1.907 173.487 175.510 -0.194 0.000 1.242 118 N CA -0.399 52.617 53.050 -0.057 0.000 0.848 118 N CB 1.229 39.806 38.487 0.150 0.000 1.084 118 N HN 0.431 nan 8.380 nan 0.000 0.457 119 P HA -0.035 nan 4.420 nan 0.000 0.209 119 P C -0.488 176.877 177.300 0.107 0.000 1.196 119 P CA 0.223 63.314 63.100 -0.015 0.000 0.906 119 P CB -0.181 31.588 31.700 0.116 0.000 0.754 120 N N 1.290 120.087 118.700 0.162 0.000 1.614 120 N HA -0.123 4.617 4.740 0.000 0.000 0.364 120 N C 0.576 176.263 175.510 0.295 0.000 1.227 120 N CA 0.862 54.041 53.050 0.215 0.000 0.769 120 N CB -0.421 38.195 38.487 0.217 0.000 0.982 120 N HN 0.358 nan 8.380 nan 0.000 0.526 121 A N 2.319 125.285 122.820 0.243 0.000 2.561 121 A HA 0.247 4.567 4.320 0.000 0.000 0.234 121 A C 0.252 178.128 177.584 0.487 0.000 1.055 121 A CA 0.392 52.586 52.037 0.263 0.000 0.756 121 A CB -0.012 19.095 19.000 0.178 0.000 0.986 121 A HN 0.500 nan 8.150 nan 0.000 0.505 122 F N -0.321 119.612 119.950 -0.028 0.000 2.932 122 F HA 0.302 4.829 4.527 0.000 0.000 0.267 122 F C 0.847 176.613 175.800 -0.056 0.000 1.396 122 F CA -1.363 56.554 58.000 -0.138 0.000 0.988 122 F CB -0.722 38.036 39.000 -0.403 0.000 1.938 122 F HN 0.515 nan 8.300 nan 0.000 0.471 123 D N 1.347 121.849 120.400 0.169 0.000 3.630 123 D HA -0.042 4.598 4.640 0.000 0.000 0.263 123 D C 1.379 177.743 176.300 0.107 0.000 1.483 123 D CA 0.552 54.610 54.000 0.097 0.000 1.036 123 D CB -0.036 40.816 40.800 0.086 0.000 1.204 123 D HN 0.696 nan 8.370 nan 0.000 0.644 124 G N 3.422 112.276 108.800 0.089 0.000 2.621 124 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 124 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 124 G C 1.422 176.367 174.900 0.075 0.000 1.127 124 G CA 0.133 45.283 45.100 0.084 0.000 0.747 124 G HN 0.378 nan 8.290 nan 0.000 0.561 125 R N 0.221 120.764 120.500 0.072 0.000 2.339 125 R HA 0.101 4.441 4.340 0.000 0.000 0.199 125 R C 1.812 178.157 176.300 0.075 0.000 1.018 125 R CA 0.358 56.496 56.100 0.063 0.000 1.036 125 R CB -0.923 29.410 30.300 0.054 0.000 0.899 125 R HN 0.491 nan 8.270 nan 0.000 0.473 126 G N 0.885 109.742 108.800 0.095 0.000 2.159 126 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 126 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 126 G C -0.152 174.821 174.900 0.121 0.000 0.977 126 G CA -0.152 45.011 45.100 0.105 0.000 0.652 126 G HN 0.342 nan 8.290 nan 0.000 0.531 127 N N -0.447 118.329 118.700 0.126 0.000 2.443 127 N HA 0.589 5.329 4.740 0.000 0.000 0.295 127 N C -0.986 174.641 175.510 0.195 0.000 1.076 127 N CA -0.320 52.814 53.050 0.140 0.000 0.919 127 N CB 1.584 40.130 38.487 0.098 0.000 1.176 127 N HN 0.179 nan 8.380 nan 0.000 0.487 128 Y N 0.866 121.217 120.300 0.085 0.000 2.496 128 Y HA 0.365 4.915 4.550 0.000 0.000 0.331 128 Y C -0.265 175.767 175.900 0.219 0.000 1.140 128 Y CA -0.561 57.597 58.100 0.097 0.000 1.166 128 Y CB 1.198 39.639 38.460 -0.033 0.000 1.249 128 Y HN 0.404 nan 8.280 nan 0.000 0.479 129 N N 4.223 122.896 118.700 -0.046 0.000 2.269 129 N HA 0.457 5.197 4.740 0.000 0.000 0.304 129 N C -1.896 173.762 175.510 0.247 0.000 1.072 129 N CA -0.634 52.510 53.050 0.157 0.000 0.802 129 N CB 2.598 41.097 38.487 0.021 0.000 1.348 129 N HN 0.580 nan 8.380 nan 0.000 0.484 130 L N 0.653 121.987 121.223 0.187 0.000 2.409 130 L HA 0.562 4.902 4.340 0.000 0.000 0.272 130 L C -0.197 176.736 176.870 0.105 0.000 0.980 130 L CA -0.642 54.316 54.840 0.195 0.000 0.826 130 L CB 1.706 43.870 42.059 0.175 0.000 1.268 130 L HN 0.675 nan 8.230 nan 0.000 0.407 131 G N 6.329 115.184 108.800 0.093 0.000 3.102 131 G HA2 0.368 4.328 3.960 0.000 0.000 0.345 131 G HA3 0.368 4.328 3.960 0.000 0.000 0.345 131 G C -0.144 174.800 174.900 0.073 0.000 1.200 131 G CA -0.353 44.780 45.100 0.054 0.000 1.163 131 G HN 0.315 nan 8.290 nan 0.000 0.465 132 I N 0.675 121.299 120.570 0.090 0.000 2.945 132 I HA 0.344 4.514 4.170 0.000 0.000 0.292 132 I C 0.665 176.844 176.117 0.104 0.000 1.093 132 I CA -0.046 61.320 61.300 0.110 0.000 1.336 132 I CB 1.153 39.242 38.000 0.148 0.000 1.435 132 I HN 0.449 nan 8.210 nan 0.000 0.593 133 K N 1.192 121.660 120.400 0.112 0.000 3.794 133 K HA 0.203 4.523 4.320 0.000 0.000 0.302 133 K C -0.154 176.497 176.600 0.084 0.000 0.990 133 K CA -0.729 55.605 56.287 0.079 0.000 1.564 133 K CB -0.259 32.275 32.500 0.057 0.000 3.353 133 K HN 0.505 nan 8.250 nan 0.000 1.009 134 E N 2.042 122.277 120.200 0.058 0.000 2.829 134 E HA -0.212 4.138 4.350 0.000 0.000 0.264 134 E C 0.026 176.668 176.600 0.069 0.000 0.922 134 E CA 0.501 56.918 56.400 0.028 0.000 0.960 134 E CB 0.423 30.139 29.700 0.026 0.000 0.918 134 E HN 0.301 nan 8.360 nan 0.000 0.497 135 Q N 3.170 122.919 119.800 -0.085 0.000 2.403 135 Q HA 0.085 4.425 4.340 0.000 0.000 0.203 135 Q C 0.143 175.948 176.000 -0.326 0.000 0.932 135 Q CA 0.157 55.714 55.803 -0.410 0.000 0.945 135 Q CB 0.154 28.525 28.738 -0.612 0.000 1.045 135 Q HN 0.567 nan 8.270 nan 0.000 0.511 136 L N 2.440 123.620 121.223 -0.072 0.000 2.384 136 L HA 0.227 4.567 4.340 0.000 0.000 0.258 136 L C 0.351 177.301 176.870 0.135 0.000 1.266 136 L CA 0.255 55.092 54.840 -0.005 0.000 1.162 136 L CB -0.439 41.579 42.059 -0.067 0.000 1.375 136 L HN 0.306 nan 8.230 nan 0.000 0.420 137 I N -3.088 117.672 120.570 0.316 0.000 2.481 137 I HA 0.110 4.280 4.170 0.000 0.000 0.309 137 I C -0.936 175.397 176.117 0.359 0.000 1.239 137 I CA -0.382 61.080 61.300 0.270 0.000 0.665 137 I CB -0.505 37.587 38.000 0.152 0.000 2.994 137 I HN -0.024 nan 8.210 nan 0.000 0.831 138 F N 3.867 123.826 119.950 0.014 0.000 2.450 138 F HA 0.591 5.118 4.527 0.000 0.000 0.332 138 F C -1.339 174.479 175.800 0.030 0.000 1.093 138 F CA -2.561 55.460 58.000 0.035 0.000 1.003 138 F CB 0.884 39.909 39.000 0.043 0.000 1.151 138 F HN -0.178 nan 8.300 nan 0.000 0.474 139 P HA -0.075 nan 4.420 nan 0.000 0.239 139 P C 0.261 177.630 177.300 0.114 0.000 1.184 139 P CA 1.242 64.407 63.100 0.108 0.000 0.760 139 P CB 0.569 32.312 31.700 0.070 0.000 0.884 140 E N -0.580 119.718 120.200 0.163 0.000 2.357 140 E HA 0.108 4.458 4.350 0.000 0.000 0.202 140 E C 1.034 177.689 176.600 0.092 0.000 0.855 140 E CA -0.316 56.149 56.400 0.109 0.000 1.048 140 E CB -0.324 29.432 29.700 0.093 0.000 1.037 140 E HN 0.099 nan 8.360 nan 0.000 0.499 141 I N 3.785 124.429 120.570 0.122 0.000 3.192 141 I HA -0.111 4.059 4.170 0.000 0.000 0.314 141 I C -0.207 175.934 176.117 0.041 0.000 1.243 141 I CA 1.271 62.577 61.300 0.010 0.000 1.404 141 I CB -0.989 36.950 38.000 -0.103 0.000 1.374 141 I HN -0.087 nan 8.210 nan 0.000 0.522 142 T N 8.471 123.045 114.554 0.033 0.000 2.893 142 T HA 0.117 4.467 4.350 0.000 0.000 0.324 142 T C 0.651 175.409 174.700 0.096 0.000 1.082 142 T CA -0.313 61.822 62.100 0.057 0.000 0.983 142 T CB 0.795 69.680 68.868 0.029 0.000 1.005 142 T HN 0.438 nan 8.240 nan 0.000 0.475 143 Y N 2.958 123.243 120.300 -0.025 0.000 2.516 143 Y HA 0.025 4.575 4.550 0.000 0.000 0.291 143 Y C 1.015 176.904 175.900 -0.018 0.000 1.131 143 Y CA 0.314 58.398 58.100 -0.027 0.000 1.281 143 Y CB 0.144 38.591 38.460 -0.022 0.000 1.013 143 Y HN 0.544 nan 8.280 nan 0.000 0.554 144 D N -0.124 120.237 120.400 -0.066 0.000 2.561 144 D HA 0.065 4.705 4.640 0.000 0.000 0.232 144 D C 0.790 177.035 176.300 -0.092 0.000 1.198 144 D CA 0.221 54.139 54.000 -0.137 0.000 0.826 144 D CB 0.420 41.184 40.800 -0.061 0.000 0.992 144 D HN 0.354 nan 8.370 nan 0.000 0.490 145 M N 0.349 119.900 119.600 -0.081 0.000 4.280 145 M HA -0.047 4.433 4.480 0.000 0.000 0.583 145 M C 0.093 176.374 176.300 -0.031 0.000 1.873 145 M CA 0.242 55.513 55.300 -0.050 0.000 0.694 145 M CB 0.587 33.172 32.600 -0.025 0.000 1.892 145 M HN -0.036 nan 8.290 nan 0.000 0.686 146 V N -2.038 117.864 119.914 -0.019 0.000 6.042 146 V HA 0.639 4.759 4.120 0.000 0.000 0.274 146 V C 0.565 176.667 176.094 0.013 0.000 1.560 146 V CA 0.414 62.725 62.300 0.019 0.000 0.633 146 V CB 0.231 32.105 31.823 0.086 0.000 1.429 146 V HN 0.176 nan 8.190 nan 0.000 0.386 147 D N -1.180 119.253 120.400 0.056 0.000 3.195 147 D HA 0.210 4.850 4.640 0.000 0.000 0.245 147 D C 1.414 177.779 176.300 0.108 0.000 1.462 147 D CA 0.666 54.695 54.000 0.047 0.000 1.259 147 D CB 0.353 41.167 40.800 0.023 0.000 1.199 147 D HN 0.726 nan 8.370 nan 0.000 0.345 148 K N -0.861 119.612 120.400 0.120 0.000 2.639 148 K HA 0.545 4.865 4.320 0.000 0.000 0.242 148 K C -0.666 175.978 176.600 0.072 0.000 1.386 148 K CA 0.024 56.389 56.287 0.130 0.000 0.780 148 K CB 1.159 33.687 32.500 0.047 0.000 1.790 148 K HN -0.035 nan 8.250 nan 0.000 0.369 149 T N 0.261 114.797 114.554 -0.029 0.000 3.516 149 T HA 0.155 4.505 4.350 0.000 0.000 0.444 149 T C -1.554 173.085 174.700 -0.101 0.000 1.383 149 T CA -0.683 61.340 62.100 -0.127 0.000 1.060 149 T CB 1.424 70.134 68.868 -0.263 0.000 1.463 149 T HN 0.535 nan 8.240 nan 0.000 0.437 150 R N 1.109 121.542 120.500 -0.113 0.000 3.405 150 R HA 0.896 5.236 4.340 0.000 0.000 0.194 150 R C 0.144 176.394 176.300 -0.083 0.000 1.259 150 R CA 0.187 56.237 56.100 -0.084 0.000 0.805 150 R CB 0.678 30.939 30.300 -0.065 0.000 1.390 150 R HN 0.776 nan 8.270 nan 0.000 0.447 151 G N -0.268 108.500 108.800 -0.053 0.000 3.003 151 G HA2 0.631 4.591 3.960 0.000 0.000 0.243 151 G HA3 0.631 4.591 3.960 0.000 0.000 0.243 151 G C -1.261 173.658 174.900 0.032 0.000 1.176 151 G CA -0.210 44.886 45.100 -0.007 0.000 0.812 151 G HN 0.662 nan 8.290 nan 0.000 0.584 152 M N -1.229 118.419 119.600 0.080 0.000 3.174 152 M HA 0.377 4.857 4.480 0.000 0.000 0.232 152 M C -2.951 173.416 176.300 0.112 0.000 0.766 152 M CA -0.897 54.465 55.300 0.103 0.000 0.834 152 M CB 1.648 34.344 32.600 0.160 0.000 1.521 152 M HN 0.516 nan 8.290 nan 0.000 0.587 153 D N 1.356 121.812 120.400 0.093 0.000 2.481 153 D HA 0.803 5.443 4.640 0.000 0.000 0.244 153 D C -1.922 174.431 176.300 0.089 0.000 1.057 153 D CA -0.210 53.837 54.000 0.078 0.000 0.848 153 D CB 2.306 43.131 40.800 0.042 0.000 1.388 153 D HN 0.572 nan 8.370 nan 0.000 0.475 154 I N 1.474 122.094 120.570 0.083 0.000 2.509 154 I HA 0.268 4.438 4.170 0.000 0.000 0.293 154 I C 0.249 176.408 176.117 0.069 0.000 1.020 154 I CA -0.348 60.999 61.300 0.079 0.000 1.088 154 I CB 2.237 40.273 38.000 0.061 0.000 1.267 154 I HN 0.160 nan 8.210 nan 0.000 0.430 155 T N 6.361 120.951 114.554 0.060 0.000 2.771 155 T HA 0.583 4.933 4.350 0.000 0.000 0.281 155 T C -0.051 174.686 174.700 0.062 0.000 0.982 155 T CA -0.265 61.870 62.100 0.060 0.000 0.978 155 T CB 0.715 69.608 68.868 0.042 0.000 0.930 155 T HN 0.260 nan 8.240 nan 0.000 0.447 156 I N 3.866 124.495 120.570 0.099 0.000 2.307 156 I HA 0.316 4.486 4.170 0.000 0.000 0.289 156 I C -0.557 175.612 176.117 0.086 0.000 1.021 156 I CA -0.672 60.688 61.300 0.101 0.000 1.224 156 I CB 1.102 39.213 38.000 0.185 0.000 1.376 156 I HN 0.294 nan 8.210 nan 0.000 0.470 157 V N 5.690 125.630 119.914 0.042 0.000 2.347 157 V HA 0.443 4.563 4.120 0.000 0.000 0.280 157 V C 0.180 176.290 176.094 0.028 0.000 1.021 157 V CA -0.416 61.904 62.300 0.033 0.000 0.847 157 V CB 1.372 33.201 31.823 0.009 0.000 0.990 157 V HN 0.815 nan 8.190 nan 0.000 0.444 158 T N -0.556 114.027 114.554 0.049 0.000 2.886 158 T HA 0.288 4.638 4.350 0.000 0.000 0.292 158 T C 1.057 175.786 174.700 0.047 0.000 1.012 158 T CA 0.151 62.280 62.100 0.049 0.000 0.982 158 T CB 1.681 70.593 68.868 0.072 0.000 1.018 158 T HN 0.733 nan 8.240 nan 0.000 0.451 159 T N 0.224 114.801 114.554 0.039 0.000 2.946 159 T HA 0.038 4.388 4.350 0.000 0.000 0.271 159 T C 1.287 176.014 174.700 0.044 0.000 1.104 159 T CA 0.516 62.638 62.100 0.037 0.000 1.114 159 T CB -0.986 67.901 68.868 0.031 0.000 0.867 159 T HN 1.363 nan 8.240 nan 0.000 0.513 160 A N 1.637 124.487 122.820 0.051 0.000 2.600 160 A HA 0.054 4.374 4.320 0.000 0.000 0.253 160 A C 1.506 179.129 177.584 0.065 0.000 0.997 160 A CA 0.804 52.877 52.037 0.060 0.000 0.820 160 A CB -0.287 18.757 19.000 0.074 0.000 0.888 160 A HN 0.683 nan 8.150 nan 0.000 0.508 161 K N 1.654 122.094 120.400 0.067 0.000 2.076 161 K HA -0.044 4.276 4.320 0.000 0.000 0.204 161 K C 0.885 177.523 176.600 0.064 0.000 1.051 161 K CA 1.586 57.910 56.287 0.060 0.000 0.949 161 K CB -0.023 32.510 32.500 0.056 0.000 0.726 161 K HN 0.893 nan 8.250 nan 0.000 0.443 162 T N -2.010 112.590 114.554 0.076 0.000 2.942 162 T HA 0.236 4.586 4.350 0.000 0.000 0.289 162 T C 0.301 175.062 174.700 0.100 0.000 1.044 162 T CA -0.970 61.180 62.100 0.083 0.000 1.023 162 T CB 1.591 70.509 68.868 0.083 0.000 1.123 162 T HN -0.057 nan 8.240 nan 0.000 0.512 163 D N -0.003 120.461 120.400 0.106 0.000 2.183 163 D HA -0.078 4.562 4.640 0.000 0.000 0.203 163 D C 1.677 178.049 176.300 0.120 0.000 0.969 163 D CA 0.902 54.976 54.000 0.124 0.000 0.842 163 D CB 0.121 40.999 40.800 0.131 0.000 0.957 163 D HN 0.839 nan 8.370 nan 0.000 0.484 164 E N 1.604 121.874 120.200 0.116 0.000 2.007 164 E HA -0.245 4.105 4.350 0.000 0.000 0.203 164 E C 1.685 178.390 176.600 0.174 0.000 1.020 164 E CA 1.302 57.777 56.400 0.125 0.000 0.845 164 E CB 0.006 29.781 29.700 0.125 0.000 0.779 164 E HN 0.174 nan 8.360 nan 0.000 0.466 165 E N 0.156 120.488 120.200 0.219 0.000 2.253 165 E HA -0.289 4.061 4.350 0.000 0.000 0.202 165 E C 1.832 178.505 176.600 0.122 0.000 1.014 165 E CA 0.853 57.380 56.400 0.212 0.000 0.823 165 E CB -0.211 29.565 29.700 0.126 0.000 0.736 165 E HN 0.416 nan 8.360 nan 0.000 0.478 166 A N 1.537 124.422 122.820 0.109 0.000 1.824 166 A HA -0.244 4.076 4.320 0.000 0.000 0.215 166 A C 2.028 179.642 177.584 0.050 0.000 1.209 166 A CA 1.694 53.783 52.037 0.088 0.000 0.614 166 A CB -0.743 18.330 19.000 0.122 0.000 0.852 166 A HN 0.167 nan 8.150 nan 0.000 0.447 167 R N -0.500 120.021 120.500 0.036 0.000 2.234 167 R HA -0.309 4.031 4.340 0.000 0.000 0.241 167 R C 2.190 178.437 176.300 -0.089 0.000 1.115 167 R CA 2.825 58.898 56.100 -0.045 0.000 0.913 167 R CB -0.948 29.326 30.300 -0.043 0.000 0.911 167 R HN 0.528 nan 8.270 nan 0.000 0.430 168 A N 0.637 123.443 122.820 -0.023 0.000 1.877 168 A HA -0.304 4.016 4.320 0.000 0.000 0.218 168 A C 2.107 179.690 177.584 -0.000 0.000 1.301 168 A CA 2.089 54.131 52.037 0.008 0.000 0.699 168 A CB -1.367 17.762 19.000 0.215 0.000 0.844 168 A HN 0.534 nan 8.150 nan 0.000 0.464 169 L N -0.023 121.220 121.223 0.034 0.000 2.026 169 L HA -0.295 4.045 4.340 0.000 0.000 0.231 169 L C 2.473 179.359 176.870 0.026 0.000 1.095 169 L CA 2.718 57.574 54.840 0.026 0.000 0.810 169 L CB -0.718 41.360 42.059 0.032 0.000 0.909 169 L HN 0.544 nan 8.230 nan 0.000 0.444 170 L N -1.275 119.949 121.223 0.002 0.000 1.997 170 L HA -0.329 4.011 4.340 0.000 0.000 0.216 170 L C 2.692 179.549 176.870 -0.021 0.000 1.074 170 L CA 2.278 57.106 54.840 -0.021 0.000 0.763 170 L CB -1.038 40.960 42.059 -0.102 0.000 0.890 170 L HN 0.556 nan 8.230 nan 0.000 0.434 171 Q N 0.219 119.973 119.800 -0.078 0.000 2.020 171 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 171 Q C 2.470 178.436 176.000 -0.057 0.000 0.974 171 Q CA 2.124 57.865 55.803 -0.103 0.000 0.829 171 Q CB 0.014 28.558 28.738 -0.324 0.000 0.894 171 Q HN 0.599 nan 8.270 nan 0.000 0.433 172 S N 0.407 116.077 115.700 -0.051 0.000 2.365 172 S HA -0.248 4.222 4.470 0.000 0.000 0.225 172 S C 1.870 176.469 174.600 -0.002 0.000 1.039 172 S CA 1.566 59.750 58.200 -0.027 0.000 1.033 172 S CB -0.528 62.662 63.200 -0.017 0.000 0.887 172 S HN 0.397 nan 8.310 nan 0.000 0.447 173 M N 2.266 121.882 119.600 0.026 0.000 2.530 173 M HA 0.193 4.673 4.480 0.000 0.000 0.261 173 M C 0.951 177.266 176.300 0.026 0.000 1.067 173 M CA 0.521 55.857 55.300 0.059 0.000 1.071 173 M CB -1.199 31.470 32.600 0.115 0.000 1.405 173 M HN 0.763 nan 8.290 nan 0.000 0.478 174 G N 0.733 109.541 108.800 0.014 0.000 3.220 174 G HA2 0.292 4.252 3.960 0.000 0.000 0.636 174 G HA3 0.292 4.252 3.960 0.000 0.000 0.636 174 G C -1.783 173.133 174.900 0.027 0.000 1.226 174 G CA -0.419 44.688 45.100 0.012 0.000 1.177 174 G HN 0.712 nan 8.290 nan 0.000 0.527 175 L N 4.019 125.275 121.223 0.055 0.000 2.830 175 L HA 0.787 5.127 4.340 0.000 0.000 0.259 175 L C -2.705 174.289 176.870 0.206 0.000 0.926 175 L CA -1.049 53.862 54.840 0.118 0.000 0.993 175 L CB 2.290 44.426 42.059 0.129 0.000 1.589 175 L HN 0.362 nan 8.230 nan 0.000 0.460 176 P HA 0.463 nan 4.420 nan 0.000 0.300 176 P C -1.487 175.996 177.300 0.304 0.000 1.326 176 P CA -0.211 63.046 63.100 0.262 0.000 0.844 176 P CB 1.014 32.878 31.700 0.273 0.000 0.992 177 F N 1.933 121.857 119.950 -0.044 0.000 2.449 177 F HA 0.370 4.897 4.527 0.000 0.000 0.342 177 F C 1.333 177.088 175.800 -0.075 0.000 1.127 177 F CA -0.787 57.176 58.000 -0.061 0.000 0.975 177 F CB 1.852 40.816 39.000 -0.061 0.000 1.146 177 F HN 0.092 nan 8.300 nan 0.000 0.444 178 R N 4.383 124.858 120.500 -0.042 0.000 2.605 178 R HA 0.103 4.443 4.340 0.000 0.000 0.271 178 R C -0.028 176.272 176.300 0.000 0.000 1.418 178 R CA 0.029 56.092 56.100 -0.063 0.000 1.102 178 R CB 0.080 30.307 30.300 -0.121 0.000 1.131 178 R HN 0.651 nan 8.270 nan 0.000 0.554 179 K N 0.000 120.417 120.400 0.028 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.308 56.287 0.035 0.000 0.838 179 K CB 0.000 32.523 32.500 0.039 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543