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 2zjq_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 0.000 175.947 176.000 -0.088 0.000 1.003 3 Q CA 0.000 55.773 55.803 -0.051 0.000 1.022 3 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 4 L N 0.451 121.618 121.223 -0.093 0.000 5.435 4 L HA -0.327 4.013 4.340 0.000 0.000 0.289 4 L C 0.694 177.468 176.870 -0.160 0.000 1.068 4 L CA 2.634 57.392 54.840 -0.136 0.000 1.213 4 L CB -0.442 41.495 42.059 -0.203 0.000 1.970 4 L HN 0.700 nan 8.230 nan 0.000 0.824 5 K N -3.126 117.150 120.400 -0.207 0.000 3.316 5 K HA -0.267 4.053 4.320 0.000 0.000 0.330 5 K C 1.066 177.705 176.600 0.065 0.000 0.731 5 K CA 1.966 58.192 56.287 -0.103 0.000 1.453 5 K CB -1.789 30.619 32.500 -0.154 0.000 1.256 5 K HN 0.870 nan 8.250 nan 0.000 0.470 6 T N 0.802 115.349 114.554 -0.011 0.000 2.643 6 T HA -0.046 4.304 4.350 0.000 0.000 0.256 6 T C 1.488 176.167 174.700 -0.034 0.000 1.061 6 T CA 1.599 63.685 62.100 -0.022 0.000 1.163 6 T CB -0.193 68.656 68.868 -0.031 0.000 0.865 6 T HN 0.346 nan 8.240 nan 0.000 0.407 7 K N 0.191 120.575 120.400 -0.026 0.000 2.160 7 K HA -0.175 4.145 4.320 0.000 0.000 0.206 7 K C 2.091 178.680 176.600 -0.019 0.000 1.047 7 K CA 1.341 57.610 56.287 -0.029 0.000 0.930 7 K CB -0.390 32.097 32.500 -0.021 0.000 0.720 7 K HN 0.351 nan 8.250 nan 0.000 0.450 8 Y N 2.864 123.100 120.300 -0.106 0.000 1.993 8 Y HA -0.377 4.173 4.550 0.000 0.000 0.267 8 Y C 1.651 177.508 175.900 -0.072 0.000 1.155 8 Y CA 1.657 59.697 58.100 -0.099 0.000 1.105 8 Y CB -0.811 37.554 38.460 -0.158 0.000 0.960 8 Y HN 0.109 nan 8.280 nan 0.000 0.486 9 N N 0.672 119.041 118.700 -0.552 0.000 2.009 9 N HA -0.208 4.532 4.740 0.000 0.000 0.195 9 N C 1.367 176.693 175.510 -0.306 0.000 1.076 9 N CA 1.743 54.463 53.050 -0.551 0.000 0.863 9 N CB -1.090 37.215 38.487 -0.303 0.000 1.062 9 N HN 0.394 nan 8.380 nan 0.000 0.425 10 D N 0.892 121.186 120.400 -0.178 0.000 3.348 10 D HA -0.265 4.376 4.640 0.000 0.000 0.303 10 D C 2.053 178.293 176.300 -0.100 0.000 1.138 10 D CA 2.160 56.093 54.000 -0.111 0.000 1.017 10 D CB -0.553 40.203 40.800 -0.072 0.000 1.037 10 D HN 0.439 nan 8.370 nan 0.000 0.525 11 Q N -0.407 119.342 119.800 -0.085 0.000 2.079 11 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 11 Q C 2.316 178.271 176.000 -0.075 0.000 0.974 11 Q CA 1.010 56.778 55.803 -0.058 0.000 0.840 11 Q CB 0.045 28.764 28.738 -0.032 0.000 0.898 11 Q HN 0.212 nan 8.270 nan 0.000 0.430 12 V N 0.677 120.512 119.914 -0.132 0.000 2.251 12 V HA -0.231 3.889 4.120 0.000 0.000 0.233 12 V C 2.257 178.213 176.094 -0.229 0.000 1.041 12 V CA 1.673 63.873 62.300 -0.167 0.000 1.000 12 V CB -0.805 30.878 31.823 -0.233 0.000 0.643 12 V HN 0.338 nan 8.190 nan 0.000 0.460 13 R N 0.824 121.115 120.500 -0.348 0.000 2.171 13 R HA -0.238 4.102 4.340 0.000 0.000 0.232 13 R C 0.086 176.264 176.300 -0.204 0.000 1.116 13 R CA 3.022 58.926 56.100 -0.327 0.000 0.901 13 R CB -1.826 28.271 30.300 -0.338 0.000 0.850 13 R HN 0.403 nan 8.270 nan 0.000 0.431 14 P HA -0.176 nan 4.420 nan 0.000 0.213 14 P C 1.052 178.340 177.300 -0.021 0.000 1.176 14 P CA 2.384 65.442 63.100 -0.070 0.000 0.919 14 P CB -0.321 31.341 31.700 -0.063 0.000 0.791 15 A N -0.862 121.947 122.820 -0.017 0.000 2.042 15 A HA -0.210 4.110 4.320 0.000 0.000 0.222 15 A C 2.243 179.904 177.584 0.128 0.000 1.167 15 A CA 1.606 53.666 52.037 0.039 0.000 0.649 15 A CB -1.680 17.334 19.000 0.024 0.000 0.809 15 A HN 0.131 nan 8.150 nan 0.000 0.457 16 L N -2.277 118.985 121.223 0.066 0.000 2.072 16 L HA -0.138 4.202 4.340 0.000 0.000 0.205 16 L C 2.586 179.657 176.870 0.336 0.000 1.079 16 L CA 1.423 56.336 54.840 0.122 0.000 0.752 16 L CB -0.502 41.321 42.059 -0.392 0.000 0.906 16 L HN 0.357 nan 8.230 nan 0.000 0.436 17 M N -0.985 118.715 119.600 0.168 0.000 2.319 17 M HA -0.083 4.397 4.480 0.000 0.000 0.265 17 M C 1.204 177.631 176.300 0.211 0.000 1.068 17 M CA 1.082 56.532 55.300 0.251 0.000 1.118 17 M CB -0.198 32.481 32.600 0.132 0.000 1.395 17 M HN 0.028 nan 8.290 nan 0.000 0.435 18 Q N 0.317 120.211 119.800 0.156 0.000 2.414 18 Q HA 0.101 4.441 4.340 0.000 0.000 0.286 18 Q C 0.681 176.761 176.000 0.133 0.000 0.941 18 Q CA 0.318 56.187 55.803 0.110 0.000 0.951 18 Q CB 0.060 28.833 28.738 0.058 0.000 1.188 18 Q HN 0.654 nan 8.270 nan 0.000 0.418 19 Q N -2.164 117.757 119.800 0.203 0.000 2.135 19 Q HA 0.061 4.402 4.340 0.000 0.000 0.175 19 Q C -0.253 175.748 176.000 0.002 0.000 0.703 19 Q CA 0.119 55.979 55.803 0.095 0.000 0.834 19 Q CB 0.418 29.262 28.738 0.178 0.000 1.229 19 Q HN 0.222 nan 8.270 nan 0.000 0.388 20 F N 0.035 120.032 119.950 0.079 0.000 2.812 20 F HA 0.724 5.251 4.527 0.000 0.000 0.169 20 F C 0.795 176.616 175.800 0.035 0.000 1.243 20 F CA 0.286 58.319 58.000 0.055 0.000 0.926 20 F CB 0.510 39.599 39.000 0.149 0.000 2.170 20 F HN 0.010 nan 8.300 nan 0.000 0.587 21 G N -0.473 108.496 108.800 0.283 0.000 3.247 21 G HA2 0.284 4.244 3.960 0.000 0.000 0.243 21 G HA3 0.284 4.244 3.960 0.000 0.000 0.243 21 G C -2.026 172.904 174.900 0.051 0.000 3.838 21 G CA -0.661 44.528 45.100 0.148 0.000 0.438 21 G HN 0.194 nan 8.290 nan 0.000 0.304 22 Y N 0.943 121.266 120.300 0.039 0.000 2.310 22 Y HA 0.426 4.976 4.550 0.000 0.000 0.326 22 Y C 1.773 177.675 175.900 0.004 0.000 1.151 22 Y CA -0.188 57.916 58.100 0.006 0.000 1.195 22 Y CB 2.019 40.454 38.460 -0.042 0.000 1.210 22 Y HN 0.350 nan 8.280 nan 0.000 0.483 23 S N 0.318 116.093 115.700 0.125 0.000 2.474 23 S HA -0.005 4.465 4.470 0.000 0.000 0.235 23 S C 0.083 174.729 174.600 0.077 0.000 0.997 23 S CA 0.721 58.966 58.200 0.076 0.000 0.949 23 S CB -0.139 63.090 63.200 0.047 0.000 0.766 23 S HN 0.586 nan 8.310 nan 0.000 0.517 24 S N -0.887 114.877 115.700 0.106 0.000 2.643 24 S HA 0.305 4.775 4.470 0.000 0.000 0.270 24 S C 0.617 175.233 174.600 0.026 0.000 1.166 24 S CA -0.427 57.807 58.200 0.056 0.000 0.815 24 S CB 1.692 64.916 63.200 0.041 0.000 1.139 24 S HN 0.096 nan 8.310 nan 0.000 0.472 25 V N -1.186 118.709 119.914 -0.031 0.000 3.506 25 V HA 0.153 4.273 4.120 0.000 0.000 0.263 25 V C 1.438 177.469 176.094 -0.106 0.000 1.203 25 V CA 0.580 62.816 62.300 -0.107 0.000 1.133 25 V CB -0.644 31.122 31.823 -0.095 0.000 0.802 25 V HN 0.714 nan 8.190 nan 0.000 0.459 26 M N 1.215 120.789 119.600 -0.043 0.000 2.254 26 M HA 0.187 4.667 4.480 0.000 0.000 0.265 26 M C 2.369 178.660 176.300 -0.016 0.000 1.066 26 M CA 1.746 57.032 55.300 -0.023 0.000 1.123 26 M CB -1.187 31.415 32.600 0.002 0.000 1.388 26 M HN 0.541 nan 8.290 nan 0.000 0.425 27 A N 0.175 123.003 122.820 0.014 0.000 1.873 27 A HA 0.021 4.341 4.320 0.000 0.000 0.215 27 A C 1.303 178.896 177.584 0.014 0.000 1.186 27 A CA 0.367 52.465 52.037 0.102 0.000 0.616 27 A CB -0.834 18.331 19.000 0.275 0.000 0.823 27 A HN 0.224 nan 8.150 nan 0.000 0.442 28 V N 1.394 121.064 119.914 -0.405 0.000 2.992 28 V HA -0.035 4.085 4.120 0.000 0.000 0.294 28 V C -2.113 173.775 176.094 -0.342 0.000 1.254 28 V CA -0.334 61.403 62.300 -0.938 0.000 1.359 28 V CB -0.293 30.956 31.823 -0.957 0.000 0.914 28 V HN 0.316 nan 8.190 nan 0.000 0.519 29 P HA 0.364 nan 4.420 nan 0.000 0.271 29 P C -0.402 176.886 177.300 -0.019 0.000 1.218 29 P CA -0.009 63.051 63.100 -0.068 0.000 0.780 29 P CB 0.653 32.339 31.700 -0.023 0.000 0.901 30 R N 1.404 121.934 120.500 0.051 0.000 2.962 30 R HA 0.655 4.995 4.340 0.000 0.000 0.256 30 R C -0.709 175.633 176.300 0.070 0.000 1.199 30 R CA -1.044 55.133 56.100 0.127 0.000 1.012 30 R CB 1.094 31.478 30.300 0.139 0.000 1.289 30 R HN 0.295 nan 8.270 nan 0.000 0.462 31 I N 1.145 121.723 120.570 0.013 0.000 2.362 31 I HA 0.156 4.326 4.170 0.000 0.000 0.289 31 I C 1.084 177.133 176.117 -0.113 0.000 0.994 31 I CA -0.141 61.117 61.300 -0.070 0.000 1.158 31 I CB 1.890 39.787 38.000 -0.172 0.000 1.315 31 I HN 0.816 nan 8.210 nan 0.000 0.451 32 E N 7.103 127.264 120.200 -0.065 0.000 2.122 32 E HA -0.009 4.341 4.350 0.000 0.000 0.190 32 E C -0.098 176.442 176.600 -0.099 0.000 0.977 32 E CA 0.806 57.167 56.400 -0.066 0.000 0.820 32 E CB 0.561 30.246 29.700 -0.025 0.000 0.770 32 E HN 0.695 nan 8.360 nan 0.000 0.462 33 K N -0.886 119.458 120.400 -0.093 0.000 2.818 33 K HA 0.276 4.596 4.320 0.000 0.000 0.287 33 K C -1.521 175.048 176.600 -0.052 0.000 1.061 33 K CA -0.801 55.429 56.287 -0.094 0.000 0.858 33 K CB 0.616 33.078 32.500 -0.064 0.000 1.456 33 K HN -0.134 nan 8.250 nan 0.000 0.364 34 I N 2.501 123.046 120.570 -0.041 0.000 2.406 34 I HA 0.390 4.560 4.170 0.000 0.000 0.290 34 I C -0.184 175.940 176.117 0.012 0.000 0.999 34 I CA -0.829 60.482 61.300 0.018 0.000 1.124 34 I CB 1.548 39.590 38.000 0.070 0.000 1.289 34 I HN 0.598 nan 8.210 nan 0.000 0.441 35 V N 6.250 126.178 119.914 0.023 0.000 3.096 35 V HA 0.688 4.808 4.120 0.000 0.000 0.319 35 V C -0.209 175.893 176.094 0.013 0.000 1.103 35 V CA -0.855 61.444 62.300 -0.001 0.000 1.016 35 V CB 2.632 34.453 31.823 -0.005 0.000 1.090 35 V HN 0.381 nan 8.190 nan 0.000 0.449 36 V N 1.948 121.855 119.914 -0.013 0.000 2.637 36 V HA 0.310 4.430 4.120 0.000 0.000 0.274 36 V C -0.405 175.688 176.094 -0.003 0.000 1.004 36 V CA -0.500 61.803 62.300 0.005 0.000 0.894 36 V CB 1.165 32.974 31.823 -0.023 0.000 1.046 36 V HN 0.974 nan 8.190 nan 0.000 0.467 37 N N 2.879 121.582 118.700 0.005 0.000 2.472 37 N HA 0.226 4.966 4.740 0.000 0.000 0.277 37 N C -0.513 174.999 175.510 0.003 0.000 1.081 37 N CA -0.274 52.775 53.050 -0.003 0.000 0.973 37 N CB 1.830 40.313 38.487 -0.008 0.000 1.105 37 N HN 0.589 nan 8.380 nan 0.000 0.470 38 E N 2.339 122.537 120.200 -0.004 0.000 2.731 38 E HA 0.299 4.649 4.350 0.000 0.000 0.220 38 E C -0.050 176.546 176.600 -0.007 0.000 1.087 38 E CA -0.553 55.845 56.400 -0.003 0.000 1.020 38 E CB 0.033 29.728 29.700 -0.007 0.000 1.339 38 E HN 0.689 nan 8.360 nan 0.000 0.444 39 G N 3.617 112.413 108.800 -0.007 0.000 3.284 39 G HA2 0.216 4.176 3.960 0.000 0.000 0.251 39 G HA3 0.216 4.176 3.960 0.000 0.000 0.251 39 G C 0.488 175.382 174.900 -0.009 0.000 0.913 39 G CA -0.194 44.900 45.100 -0.010 0.000 1.947 39 G HN 0.346 nan 8.290 nan 0.000 0.635 40 L N 0.614 121.832 121.223 -0.008 0.000 2.584 40 L HA 0.804 5.144 4.340 0.000 0.000 0.153 40 L C 1.793 178.660 176.870 -0.005 0.000 1.336 40 L CA 0.133 54.968 54.840 -0.007 0.000 2.295 40 L CB -1.465 40.590 42.059 -0.008 0.000 2.581 40 L HN 0.520 nan 8.230 nan 0.000 0.640 41 G N -1.514 107.285 108.800 -0.003 0.000 2.602 41 G HA2 -0.249 3.711 3.960 0.000 0.000 0.317 41 G HA3 -0.249 3.711 3.960 0.000 0.000 0.317 41 G C 0.797 175.699 174.900 0.003 0.000 1.327 41 G CA 2.074 47.174 45.100 0.000 0.000 0.971 41 G HN 1.298 nan 8.290 nan 0.000 0.540 42 S N -2.345 113.359 115.700 0.007 0.000 4.024 42 S HA -0.386 4.084 4.470 0.000 0.000 0.420 42 S C 2.415 177.027 174.600 0.020 0.000 1.771 42 S CA 3.951 62.159 58.200 0.014 0.000 4.062 42 S CB -1.820 61.384 63.200 0.007 0.000 0.800 42 S HN 2.490 nan 8.310 nan 0.000 0.459 43 S N 1.450 117.159 115.700 0.015 0.000 2.453 43 S HA 0.154 4.624 4.470 0.000 0.000 0.231 43 S C 0.347 174.956 174.600 0.015 0.000 1.005 43 S CA 0.790 59.002 58.200 0.019 0.000 0.949 43 S CB -0.104 63.103 63.200 0.011 0.000 0.774 43 S HN 0.644 nan 8.310 nan 0.000 0.510 44 K N 1.555 121.961 120.400 0.011 0.000 2.621 44 K HA 0.313 4.633 4.320 0.000 0.000 0.233 44 K C -1.250 175.354 176.600 0.007 0.000 0.972 44 K CA -0.032 56.260 56.287 0.008 0.000 0.988 44 K CB 1.646 34.150 32.500 0.005 0.000 1.187 44 K HN 0.216 nan 8.250 nan 0.000 0.471 45 E N 3.826 124.031 120.200 0.008 0.000 1.856 45 E HA 0.027 4.377 4.350 0.000 0.000 0.263 45 E C -0.967 175.636 176.600 0.004 0.000 1.137 45 E CA -0.259 56.145 56.400 0.007 0.000 1.007 45 E CB 0.232 29.937 29.700 0.008 0.000 1.117 45 E HN 0.385 nan 8.360 nan 0.000 0.438 46 D N 3.115 123.517 120.400 0.002 0.000 2.446 46 D HA 0.015 4.655 4.640 0.000 0.000 0.251 46 D C 0.592 176.891 176.300 -0.001 0.000 1.137 46 D CA -0.211 53.789 54.000 0.001 0.000 0.890 46 D CB 1.758 42.559 40.800 0.000 0.000 1.071 46 D HN 0.348 nan 8.370 nan 0.000 0.528 47 S N 0.869 116.568 115.700 -0.001 0.000 2.641 47 S HA -0.122 4.348 4.470 0.000 0.000 0.239 47 S C 1.147 175.745 174.600 -0.004 0.000 0.972 47 S CA 0.571 58.769 58.200 -0.003 0.000 0.954 47 S CB 0.064 63.262 63.200 -0.002 0.000 0.767 47 S HN 0.361 nan 8.310 nan 0.000 0.539 48 K N 1.017 121.415 120.400 -0.004 0.000 2.273 48 K HA 0.389 4.709 4.320 0.000 0.000 0.206 48 K C 2.527 179.123 176.600 -0.006 0.000 1.072 48 K CA 0.625 56.909 56.287 -0.005 0.000 0.953 48 K CB -0.486 32.011 32.500 -0.004 0.000 1.043 48 K HN 0.285 nan 8.250 nan 0.000 0.477 49 A N 2.406 125.223 122.820 -0.004 0.000 1.908 49 A HA -0.170 4.150 4.320 0.000 0.000 0.218 49 A C 2.245 179.824 177.584 -0.008 0.000 1.181 49 A CA 1.510 53.544 52.037 -0.005 0.000 0.627 49 A CB -0.992 18.006 19.000 -0.003 0.000 0.818 49 A HN 0.245 nan 8.150 nan 0.000 0.445 50 I N 0.553 121.118 120.570 -0.007 0.000 2.143 50 I HA -0.372 3.798 4.170 0.000 0.000 0.245 50 I C 1.928 178.038 176.117 -0.011 0.000 1.068 50 I CA 1.834 63.129 61.300 -0.009 0.000 1.326 50 I CB -0.954 37.042 38.000 -0.007 0.000 1.028 50 I HN 0.299 nan 8.210 nan 0.000 0.412 51 D N 1.329 121.723 120.400 -0.010 0.000 2.106 51 D HA -0.221 4.419 4.640 0.000 0.000 0.191 51 D C 2.037 178.329 176.300 -0.014 0.000 0.997 51 D CA 1.160 55.153 54.000 -0.012 0.000 0.834 51 D CB -0.590 40.204 40.800 -0.011 0.000 0.956 51 D HN 0.272 nan 8.370 nan 0.000 0.448 52 K N 1.032 121.424 120.400 -0.014 0.000 2.173 52 K HA -0.173 4.147 4.320 0.000 0.000 0.207 52 K C 1.748 178.335 176.600 -0.022 0.000 1.046 52 K CA 1.097 57.374 56.287 -0.017 0.000 0.929 52 K CB -0.153 32.339 32.500 -0.013 0.000 0.720 52 K HN 0.127 nan 8.250 nan 0.000 0.453 53 A N 0.805 123.613 122.820 -0.020 0.000 1.839 53 A HA 0.001 4.321 4.320 0.000 0.000 0.213 53 A C 2.286 179.857 177.584 -0.022 0.000 1.274 53 A CA 1.953 53.976 52.037 -0.023 0.000 0.608 53 A CB -1.378 17.611 19.000 -0.018 0.000 0.920 53 A HN 0.341 nan 8.150 nan 0.000 0.465 54 A N -0.321 122.488 122.820 -0.020 0.000 1.873 54 A HA -0.324 3.996 4.320 0.000 0.000 0.219 54 A C 2.117 179.690 177.584 -0.019 0.000 1.269 54 A CA 2.735 54.759 52.037 -0.020 0.000 0.671 54 A CB -0.920 18.069 19.000 -0.018 0.000 0.842 54 A HN 0.501 nan 8.150 nan 0.000 0.460 55 K N -0.428 119.963 120.400 -0.015 0.000 2.049 55 K HA -0.260 4.060 4.320 0.000 0.000 0.219 55 K C 1.879 178.474 176.600 -0.009 0.000 1.056 55 K CA 2.157 58.437 56.287 -0.012 0.000 0.946 55 K CB -0.775 31.719 32.500 -0.011 0.000 0.723 55 K HN 0.771 nan 8.250 nan 0.000 0.453 56 E N 0.647 120.839 120.200 -0.013 0.000 1.997 56 E HA -0.163 4.187 4.350 0.000 0.000 0.201 56 E C 2.259 178.858 176.600 -0.002 0.000 1.011 56 E CA 1.375 57.768 56.400 -0.012 0.000 0.847 56 E CB -0.315 29.364 29.700 -0.036 0.000 0.787 56 E HN 0.146 nan 8.360 nan 0.000 0.472 57 L N 0.757 121.972 121.223 -0.013 0.000 2.077 57 L HA -0.383 3.957 4.340 0.000 0.000 0.231 57 L C 2.629 179.485 176.870 -0.023 0.000 1.100 57 L CA 1.582 56.417 54.840 -0.008 0.000 0.819 57 L CB -1.017 41.026 42.059 -0.026 0.000 0.913 57 L HN 0.263 nan 8.230 nan 0.000 0.446 58 A N 0.314 123.118 122.820 -0.027 0.000 1.881 58 A HA -0.256 4.064 4.320 0.000 0.000 0.219 58 A C 2.197 179.774 177.584 -0.012 0.000 1.215 58 A CA 2.425 54.444 52.037 -0.030 0.000 0.648 58 A CB -1.057 17.931 19.000 -0.019 0.000 0.832 58 A HN 0.462 nan 8.150 nan 0.000 0.455 59 L N -0.125 121.107 121.223 0.016 0.000 2.353 59 L HA -0.144 4.196 4.340 0.000 0.000 0.220 59 L C 2.436 179.361 176.870 0.092 0.000 1.133 59 L CA 1.215 56.081 54.840 0.044 0.000 0.798 59 L CB -0.643 41.443 42.059 0.045 0.000 0.922 59 L HN 0.719 nan 8.230 nan 0.000 0.445 60 I N -3.301 117.338 120.570 0.116 0.000 2.556 60 I HA -0.054 4.116 4.170 0.000 0.000 0.251 60 I C 2.277 178.465 176.117 0.118 0.000 1.105 60 I CA 1.313 62.769 61.300 0.260 0.000 1.436 60 I CB -0.750 37.532 38.000 0.470 0.000 1.139 60 I HN 0.134 nan 8.210 nan 0.000 0.438 61 T N -1.090 113.320 114.554 -0.240 0.000 3.107 61 T HA 0.336 4.686 4.350 0.000 0.000 0.249 61 T C 1.199 175.777 174.700 -0.204 0.000 1.096 61 T CA -0.137 61.618 62.100 -0.574 0.000 1.012 61 T CB -0.328 68.155 68.868 -0.642 0.000 0.977 61 T HN 0.407 nan 8.240 nan 0.000 0.527 62 L N -0.515 120.666 121.223 -0.070 0.000 4.179 62 L HA -0.220 4.120 4.340 0.000 0.000 0.418 62 L C 0.205 177.050 176.870 -0.043 0.000 1.168 62 L CA 0.626 55.452 54.840 -0.023 0.000 0.972 62 L CB -1.876 40.191 42.059 0.013 0.000 2.005 62 L HN 0.534 nan 8.230 nan 0.000 0.935 63 Q N -0.311 119.446 119.800 -0.072 0.000 2.484 63 Q HA 0.487 4.827 4.340 0.000 0.000 0.285 63 Q C -0.458 175.510 176.000 -0.054 0.000 1.097 63 Q CA -0.921 54.845 55.803 -0.062 0.000 0.802 63 Q CB 2.512 31.200 28.738 -0.082 0.000 1.444 63 Q HN 0.112 nan 8.270 nan 0.000 0.429 64 K N 3.040 123.416 120.400 -0.041 0.000 2.299 64 K HA 0.374 4.694 4.320 0.000 0.000 0.268 64 K C -2.315 174.263 176.600 -0.036 0.000 1.075 64 K CA -1.664 54.603 56.287 -0.033 0.000 0.936 64 K CB 0.812 33.298 32.500 -0.024 0.000 1.228 64 K HN 0.342 nan 8.250 nan 0.000 0.454 65 P HA 0.086 nan 4.420 nan 0.000 0.272 65 P C -0.430 176.854 177.300 -0.027 0.000 1.230 65 P CA -0.215 62.863 63.100 -0.037 0.000 0.788 65 P CB 0.988 32.664 31.700 -0.039 0.000 0.949 66 I N 2.027 122.582 120.570 -0.025 0.000 2.336 66 I HA 0.227 4.397 4.170 0.000 0.000 0.292 66 I C 0.891 176.998 176.117 -0.017 0.000 0.991 66 I CA -1.053 60.236 61.300 -0.019 0.000 1.227 66 I CB 0.974 38.964 38.000 -0.018 0.000 1.366 66 I HN 0.202 nan 8.210 nan 0.000 0.466 67 I N 6.173 126.735 120.570 -0.014 0.000 2.755 67 I HA -0.076 4.094 4.170 0.000 0.000 0.303 67 I C 1.051 177.162 176.117 -0.011 0.000 1.168 67 I CA 0.129 61.422 61.300 -0.012 0.000 1.588 67 I CB -0.437 37.557 38.000 -0.010 0.000 1.509 67 I HN 0.630 nan 8.210 nan 0.000 0.734 68 T N 3.567 118.114 114.554 -0.012 0.000 4.216 68 T HA 0.055 4.405 4.350 0.000 0.000 0.221 68 T C 0.623 175.318 174.700 -0.009 0.000 0.939 68 T CA -0.490 61.604 62.100 -0.011 0.000 1.218 68 T CB -0.699 68.162 68.868 -0.012 0.000 1.266 68 T HN 0.438 nan 8.240 nan 0.000 0.917 69 K N 1.365 121.761 120.400 -0.007 0.000 2.393 69 K HA 0.298 4.618 4.320 0.000 0.000 0.264 69 K C 1.074 177.671 176.600 -0.004 0.000 0.979 69 K CA -0.047 56.237 56.287 -0.005 0.000 0.893 69 K CB 0.097 32.595 32.500 -0.004 0.000 0.967 69 K HN 0.723 nan 8.250 nan 0.000 0.521 70 A N 1.426 124.245 122.820 -0.002 0.000 2.561 70 A HA -0.088 4.232 4.320 0.000 0.000 0.234 70 A C 0.818 178.402 177.584 -0.001 0.000 1.055 70 A CA 0.350 52.386 52.037 -0.001 0.000 0.756 70 A CB 0.035 19.037 19.000 0.003 0.000 0.986 70 A HN 0.782 nan 8.150 nan 0.000 0.505 71 K N 0.681 121.080 120.400 -0.002 0.000 2.611 71 K HA -0.027 4.293 4.320 0.000 0.000 0.193 71 K C 0.064 176.665 176.600 0.001 0.000 1.026 71 K CA 0.709 56.995 56.287 -0.002 0.000 1.063 71 K CB -0.444 32.054 32.500 -0.003 0.000 0.839 71 K HN 0.747 nan 8.250 nan 0.000 0.505 72 K N -1.089 119.312 120.400 0.002 0.000 3.446 72 K HA -0.123 4.197 4.320 0.000 0.000 0.312 72 K C -0.796 175.808 176.600 0.007 0.000 1.329 72 K CA 0.673 56.962 56.287 0.004 0.000 0.935 72 K CB -2.082 30.420 32.500 0.003 0.000 1.281 72 K HN 0.089 nan 8.250 nan 0.000 0.457 73 S N 0.993 116.697 115.700 0.008 0.000 2.499 73 S HA 0.351 4.821 4.470 0.000 0.000 0.275 73 S C 0.821 175.432 174.600 0.019 0.000 1.257 73 S CA -0.361 57.846 58.200 0.012 0.000 1.050 73 S CB 0.456 63.660 63.200 0.008 0.000 0.937 73 S HN 0.231 nan 8.310 nan 0.000 0.490 74 I N 1.779 122.363 120.570 0.024 0.000 3.158 74 I HA 0.158 4.328 4.170 0.000 0.000 0.344 74 I C 0.308 176.454 176.117 0.047 0.000 1.459 74 I CA -0.311 61.009 61.300 0.032 0.000 0.956 74 I CB 0.069 38.083 38.000 0.023 0.000 1.793 74 I HN 0.379 nan 8.210 nan 0.000 0.522 75 S N 1.407 117.143 115.700 0.060 0.000 2.560 75 S HA -0.067 4.403 4.470 0.000 0.000 0.276 75 S C 1.468 176.154 174.600 0.143 0.000 1.350 75 S CA 0.004 58.258 58.200 0.090 0.000 1.024 75 S CB 0.428 63.678 63.200 0.083 0.000 0.864 75 S HN 0.565 nan 8.310 nan 0.000 0.536 76 N N 0.517 119.320 118.700 0.172 0.000 2.171 76 N HA -0.193 4.547 4.740 0.000 0.000 0.200 76 N C 0.255 175.830 175.510 0.108 0.000 0.991 76 N CA 1.832 54.974 53.050 0.152 0.000 0.906 76 N CB -0.441 38.186 38.487 0.234 0.000 1.060 76 N HN 0.477 nan 8.380 nan 0.000 0.510 77 F N 0.079 120.027 119.950 -0.003 0.000 2.123 77 F HA 0.265 4.792 4.527 0.000 0.000 0.257 77 F C 1.260 177.058 175.800 -0.003 0.000 0.967 77 F CA -0.520 57.478 58.000 -0.003 0.000 1.152 77 F CB -0.324 38.673 39.000 -0.003 0.000 1.869 77 F HN -0.234 nan 8.300 nan 0.000 0.562 78 K N 1.503 122.043 120.400 0.234 0.000 2.165 78 K HA 0.310 4.630 4.320 0.000 0.000 0.270 78 K C -1.532 175.125 176.600 0.095 0.000 1.091 78 K CA 0.274 56.630 56.287 0.115 0.000 1.019 78 K CB -0.756 31.801 32.500 0.094 0.000 1.101 78 K HN 0.377 nan 8.250 nan 0.000 0.397 79 L N 3.097 124.364 121.223 0.073 0.000 2.376 79 L HA 0.624 4.964 4.340 0.000 0.000 0.247 79 L C -0.550 176.340 176.870 0.033 0.000 1.100 79 L CA -0.802 54.069 54.840 0.051 0.000 0.895 79 L CB 1.752 43.846 42.059 0.058 0.000 1.511 79 L HN 0.720 nan 8.230 nan 0.000 0.413 80 R N -0.453 120.062 120.500 0.024 0.000 3.247 80 R HA 0.184 4.524 4.340 0.000 0.000 0.272 80 R C -0.602 175.705 176.300 0.012 0.000 0.916 80 R CA -0.749 55.361 56.100 0.017 0.000 0.799 80 R CB -0.104 30.204 30.300 0.014 0.000 1.579 80 R HN 0.572 nan 8.270 nan 0.000 0.469 81 Q N 0.230 120.035 119.800 0.008 0.000 2.483 81 Q HA 0.233 4.573 4.340 0.000 0.000 0.527 81 Q C 0.218 176.221 176.000 0.004 0.000 1.124 81 Q CA 1.038 56.844 55.803 0.006 0.000 1.021 81 Q CB -0.464 28.276 28.738 0.004 0.000 2.953 81 Q HN 0.720 nan 8.270 nan 0.000 0.488 82 G N 1.094 109.895 108.800 0.002 0.000 2.394 82 G HA2 0.396 4.357 3.960 0.000 0.000 0.298 82 G HA3 0.396 4.357 3.960 0.000 0.000 0.298 82 G C -0.929 173.972 174.900 0.001 0.000 1.087 82 G CA -0.219 44.881 45.100 0.001 0.000 1.035 82 G HN 0.429 nan 8.290 nan 0.000 0.420 83 M N 4.281 123.882 119.600 0.002 0.000 2.204 83 M HA 0.415 4.895 4.480 0.000 0.000 0.293 83 M C -2.610 173.690 176.300 0.000 0.000 0.994 83 M CA -2.098 53.203 55.300 0.002 0.000 0.925 83 M CB 2.904 35.506 32.600 0.005 0.000 1.577 83 M HN 0.081 nan 8.290 nan 0.000 0.439 84 P HA -0.130 nan 4.420 nan 0.000 0.242 84 P C 0.175 177.474 177.300 -0.003 0.000 1.116 84 P CA 0.252 63.350 63.100 -0.003 0.000 0.954 84 P CB -0.165 31.533 31.700 -0.003 0.000 0.908 85 V N 2.053 121.965 119.914 -0.004 0.000 2.948 85 V HA 0.454 4.574 4.120 0.000 0.000 0.234 85 V C 0.925 177.015 176.094 -0.007 0.000 1.205 85 V CA 1.084 63.382 62.300 -0.004 0.000 1.234 85 V CB -0.689 31.132 31.823 -0.004 0.000 1.020 85 V HN 0.384 nan 8.190 nan 0.000 0.491 86 G N 0.068 108.863 108.800 -0.008 0.000 2.887 86 G HA2 0.800 4.760 3.960 0.000 0.000 0.277 86 G HA3 0.800 4.760 3.960 0.000 0.000 0.277 86 G C -1.254 173.639 174.900 -0.011 0.000 1.346 86 G CA -0.861 44.233 45.100 -0.010 0.000 1.058 86 G HN 0.387 nan 8.290 nan 0.000 0.535 87 I N -0.433 120.130 120.570 -0.012 0.000 2.680 87 I HA 0.354 4.524 4.170 0.000 0.000 0.291 87 I C -0.738 175.368 176.117 -0.018 0.000 1.244 87 I CA -0.686 60.605 61.300 -0.015 0.000 1.042 87 I CB 2.683 40.673 38.000 -0.016 0.000 1.277 87 I HN 0.369 nan 8.210 nan 0.000 0.423 88 K N 5.707 126.095 120.400 -0.021 0.000 2.292 88 K HA 0.794 5.114 4.320 0.000 0.000 0.257 88 K C -1.500 175.079 176.600 -0.036 0.000 0.940 88 K CA -0.555 55.717 56.287 -0.025 0.000 0.811 88 K CB 2.074 34.561 32.500 -0.022 0.000 1.120 88 K HN 0.499 nan 8.250 nan 0.000 0.428 89 V N 1.776 121.662 119.914 -0.048 0.000 2.443 89 V HA 0.225 4.345 4.120 0.000 0.000 0.272 89 V C -0.442 175.605 176.094 -0.078 0.000 1.002 89 V CA -1.001 61.257 62.300 -0.069 0.000 0.840 89 V CB 0.874 32.639 31.823 -0.098 0.000 1.042 89 V HN 0.740 nan 8.190 nan 0.000 0.446 90 T N 5.997 120.515 114.554 -0.060 0.000 2.869 90 T HA 0.704 5.054 4.350 0.000 0.000 0.295 90 T C -0.188 174.472 174.700 -0.066 0.000 0.987 90 T CA -0.014 62.053 62.100 -0.054 0.000 1.109 90 T CB 1.075 69.919 68.868 -0.039 0.000 0.932 90 T HN 0.454 nan 8.240 nan 0.000 0.518 91 L N 4.203 125.387 121.223 -0.064 0.000 2.365 91 L HA 0.697 5.037 4.340 0.000 0.000 0.273 91 L C 0.130 176.957 176.870 -0.072 0.000 1.000 91 L CA -0.993 53.807 54.840 -0.065 0.000 0.819 91 L CB 1.584 43.606 42.059 -0.061 0.000 1.284 91 L HN 0.639 nan 8.230 nan 0.000 0.418 92 R N 1.501 121.954 120.500 -0.078 0.000 2.698 92 R HA 0.782 5.123 4.340 0.000 0.000 0.275 92 R C 0.239 176.469 176.300 -0.116 0.000 1.001 92 R CA -0.264 55.770 56.100 -0.110 0.000 0.896 92 R CB 1.590 31.842 30.300 -0.079 0.000 1.218 92 R HN 0.653 nan 8.270 nan 0.000 0.462 93 G N 2.390 111.073 108.800 -0.196 0.000 2.634 93 G HA2 -0.476 3.484 3.960 0.000 0.000 0.318 93 G HA3 -0.476 3.484 3.960 0.000 0.000 0.318 93 G C 0.666 175.556 174.900 -0.018 0.000 1.207 93 G CA 0.938 45.960 45.100 -0.130 0.000 0.987 93 G HN 0.793 nan 8.290 nan 0.000 0.547 94 E N 0.477 120.718 120.200 0.069 0.000 1.995 94 E HA -0.118 4.232 4.350 0.000 0.000 0.207 94 E C 2.648 179.304 176.600 0.093 0.000 1.016 94 E CA 1.370 57.836 56.400 0.109 0.000 0.865 94 E CB -0.232 29.507 29.700 0.066 0.000 0.797 94 E HN 0.542 nan 8.360 nan 0.000 0.491 95 R N 0.313 120.843 120.500 0.049 0.000 2.154 95 R HA -0.222 4.118 4.340 0.000 0.000 0.248 95 R C 2.436 178.776 176.300 0.067 0.000 1.155 95 R CA 1.663 57.792 56.100 0.050 0.000 0.979 95 R CB -0.506 29.798 30.300 0.007 0.000 0.869 95 R HN 0.359 nan 8.270 nan 0.000 0.452 96 M N -0.009 119.594 119.600 0.004 0.000 2.126 96 M HA -0.255 4.225 4.480 0.000 0.000 0.259 96 M C 1.726 178.042 176.300 0.027 0.000 1.073 96 M CA 1.878 57.149 55.300 -0.048 0.000 1.103 96 M CB -0.310 32.146 32.600 -0.240 0.000 1.284 96 M HN 0.114 nan 8.290 nan 0.000 0.420 97 Y N -0.044 120.252 120.300 -0.006 0.000 2.097 97 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 97 Y C 2.405 178.305 175.900 0.000 0.000 1.152 97 Y CA 1.384 59.464 58.100 -0.034 0.000 1.136 97 Y CB -0.654 37.763 38.460 -0.072 0.000 0.975 97 Y HN 0.112 nan 8.280 nan 0.000 0.498 98 V N -0.262 119.774 119.914 0.203 0.000 2.313 98 V HA -0.374 3.746 4.120 0.000 0.000 0.253 98 V C 1.906 178.088 176.094 0.147 0.000 1.070 98 V CA 2.324 64.706 62.300 0.136 0.000 1.057 98 V CB -0.794 31.102 31.823 0.120 0.000 0.653 98 V HN 0.463 nan 8.190 nan 0.000 0.450 99 F N -0.172 119.788 119.950 0.017 0.000 2.317 99 F HA 0.077 4.604 4.527 0.000 0.000 0.293 99 F C 1.952 177.740 175.800 -0.020 0.000 1.085 99 F CA 1.036 59.031 58.000 -0.008 0.000 1.390 99 F CB -0.162 38.831 39.000 -0.012 0.000 1.077 99 F HN 0.102 nan 8.300 nan 0.000 0.517 100 L N 1.206 122.466 121.223 0.062 0.000 1.963 100 L HA -0.257 4.083 4.340 0.000 0.000 0.220 100 L C 2.327 179.115 176.870 -0.136 0.000 1.076 100 L CA 2.644 57.462 54.840 -0.037 0.000 0.772 100 L CB -1.444 40.667 42.059 0.085 0.000 0.892 100 L HN 0.382 nan 8.230 nan 0.000 0.435 101 E N -0.379 119.790 120.200 -0.051 0.000 2.065 101 E HA -0.328 4.022 4.350 0.000 0.000 0.201 101 E C 2.166 178.669 176.600 -0.161 0.000 1.016 101 E CA 2.063 58.417 56.400 -0.078 0.000 0.818 101 E CB -0.160 29.516 29.700 -0.040 0.000 0.749 101 E HN 0.550 nan 8.360 nan 0.000 0.453 102 K N -0.029 120.242 120.400 -0.215 0.000 2.144 102 K HA -0.244 4.076 4.320 0.000 0.000 0.209 102 K C 2.235 178.620 176.600 -0.357 0.000 1.047 102 K CA 1.503 57.623 56.287 -0.278 0.000 0.927 102 K CB -0.321 31.970 32.500 -0.349 0.000 0.716 102 K HN 0.198 nan 8.250 nan 0.000 0.454 103 L N 1.371 122.321 121.223 -0.454 0.000 2.007 103 L HA -0.075 4.265 4.340 0.000 0.000 0.205 103 L C 1.992 178.708 176.870 -0.257 0.000 1.073 103 L CA 1.389 55.983 54.840 -0.411 0.000 0.744 103 L CB -0.410 41.393 42.059 -0.427 0.000 0.898 103 L HN 0.116 nan 8.230 nan 0.000 0.435 104 I N -0.240 120.223 120.570 -0.180 0.000 2.657 104 I HA -0.215 3.955 4.170 0.000 0.000 0.261 104 I C 2.219 178.270 176.117 -0.110 0.000 1.212 104 I CA 1.402 62.636 61.300 -0.110 0.000 1.453 104 I CB -0.907 37.052 38.000 -0.067 0.000 1.092 104 I HN 0.477 nan 8.210 nan 0.000 0.452 105 N N 1.383 120.002 118.700 -0.135 0.000 2.511 105 N HA 0.108 4.848 4.740 0.000 0.000 0.190 105 N C 1.724 177.158 175.510 -0.126 0.000 1.037 105 N CA 1.026 54.010 53.050 -0.111 0.000 0.895 105 N CB 0.514 38.945 38.487 -0.095 0.000 1.149 105 N HN 0.328 nan 8.380 nan 0.000 0.437 106 I N -0.006 120.466 120.570 -0.163 0.000 3.443 106 I HA 0.218 4.388 4.170 0.000 0.000 0.277 106 I C 2.197 178.182 176.117 -0.220 0.000 1.169 106 I CA 0.292 61.497 61.300 -0.157 0.000 1.419 106 I CB -0.473 37.455 38.000 -0.121 0.000 1.331 106 I HN 0.036 nan 8.210 nan 0.000 0.458 107 G N 2.245 110.864 108.800 -0.301 0.000 2.988 107 G HA2 -0.273 3.687 3.960 0.000 0.000 0.204 107 G HA3 -0.273 3.687 3.960 0.000 0.000 0.204 107 G C 1.459 176.128 174.900 -0.386 0.000 1.378 107 G CA 1.147 46.019 45.100 -0.380 0.000 0.781 107 G HN 0.229 nan 8.290 nan 0.000 0.738 108 L N 1.502 122.435 121.223 -0.482 0.000 2.079 108 L HA -0.061 4.279 4.340 0.000 0.000 0.210 108 L C 0.164 176.366 176.870 -1.114 0.000 1.081 108 L CA 1.238 55.525 54.840 -0.920 0.000 0.752 108 L CB -1.189 40.362 42.059 -0.847 0.000 0.896 108 L HN 0.270 nan 8.230 nan 0.000 0.433 109 P HA -0.146 nan 4.420 nan 0.000 0.215 109 P C 0.275 177.448 177.300 -0.211 0.000 1.153 109 P CA 1.336 64.271 63.100 -0.276 0.000 0.853 109 P CB 0.032 31.644 31.700 -0.147 0.000 0.788 110 R N 0.174 120.547 120.500 -0.212 0.000 3.956 110 R HA 0.356 4.696 4.340 0.000 0.000 0.237 110 R C -0.300 175.924 176.300 -0.128 0.000 1.552 110 R CA -0.034 55.994 56.100 -0.119 0.000 1.529 110 R CB -0.468 29.784 30.300 -0.079 0.000 1.376 110 R HN 0.261 nan 8.270 nan 0.000 0.733 111 I N 2.098 122.587 120.570 -0.135 0.000 2.512 111 I HA 0.212 4.382 4.170 0.000 0.000 0.287 111 I C 0.134 176.306 176.117 0.092 0.000 1.069 111 I CA -0.991 60.276 61.300 -0.055 0.000 1.056 111 I CB 1.968 39.861 38.000 -0.179 0.000 1.229 111 I HN 0.229 nan 8.210 nan 0.000 0.429 112 R N 7.054 127.602 120.500 0.081 0.000 2.401 112 R HA 0.076 4.416 4.340 0.000 0.000 0.299 112 R C -0.535 175.833 176.300 0.114 0.000 1.064 112 R CA 0.610 56.762 56.100 0.087 0.000 1.000 112 R CB 0.447 30.779 30.300 0.053 0.000 0.973 112 R HN 0.757 nan 8.270 nan 0.000 0.438 113 D N 2.164 122.633 120.400 0.115 0.000 3.017 113 D HA -0.234 4.406 4.640 0.000 0.000 0.220 113 D C -0.361 176.023 176.300 0.141 0.000 1.141 113 D CA 0.879 54.937 54.000 0.097 0.000 0.848 113 D CB -1.715 39.126 40.800 0.068 0.000 1.102 113 D HN 0.483 nan 8.370 nan 0.000 0.427 114 F N 0.714 120.676 119.950 0.021 0.000 2.370 114 F HA 0.495 5.022 4.527 0.000 0.000 0.319 114 F C 1.554 177.368 175.800 0.023 0.000 1.129 114 F CA 0.003 58.017 58.000 0.024 0.000 1.109 114 F CB 0.693 39.706 39.000 0.023 0.000 1.262 114 F HN -0.176 nan 8.300 nan 0.000 0.534 115 R N 1.315 121.179 120.500 -1.059 0.000 2.599 115 R HA 0.403 4.743 4.340 0.000 0.000 0.248 115 R C 0.149 175.921 176.300 -0.882 0.000 0.970 115 R CA 0.024 55.703 56.100 -0.703 0.000 1.188 115 R CB 0.817 30.924 30.300 -0.322 0.000 1.736 115 R HN 0.945 nan 8.270 nan 0.000 0.504 116 G N 1.064 108.990 108.800 -1.456 0.000 2.347 116 G HA2 0.177 4.137 3.960 0.000 0.000 0.224 116 G HA3 0.177 4.137 3.960 0.000 0.000 0.224 116 G C -1.736 173.042 174.900 -0.204 0.000 1.318 116 G CA -0.891 43.838 45.100 -0.619 0.000 1.016 116 G HN -0.031 nan 8.290 nan 0.000 0.469 117 I N 1.314 121.872 120.570 -0.021 0.000 2.644 117 I HA 0.286 4.456 4.170 0.000 0.000 0.291 117 I C -0.059 175.943 176.117 -0.192 0.000 1.180 117 I CA -0.898 60.409 61.300 0.012 0.000 1.040 117 I CB 2.087 40.180 38.000 0.155 0.000 1.255 117 I HN 0.657 nan 8.210 nan 0.000 0.422 118 N N 7.753 126.394 118.700 -0.097 0.000 2.292 118 N HA 0.036 4.776 4.740 0.000 0.000 0.242 118 N C -2.033 173.265 175.510 -0.352 0.000 1.243 118 N CA -0.379 52.577 53.050 -0.157 0.000 0.851 118 N CB 1.241 39.719 38.487 -0.015 0.000 1.093 118 N HN 0.390 nan 8.380 nan 0.000 0.450 119 P HA -0.016 nan 4.420 nan 0.000 0.199 119 P C -0.713 176.354 177.300 -0.388 0.000 1.059 119 P CA 0.116 62.927 63.100 -0.482 0.000 0.723 119 P CB -0.133 31.416 31.700 -0.253 0.000 0.680 120 N N -0.025 118.506 118.700 -0.282 0.000 2.569 120 N HA -0.158 4.582 4.740 0.000 0.000 0.297 120 N C 0.106 175.264 175.510 -0.587 0.000 1.415 120 N CA 0.935 53.794 53.050 -0.319 0.000 0.742 120 N CB -0.933 37.429 38.487 -0.209 0.000 1.031 120 N HN 0.542 nan 8.380 nan 0.000 0.485 121 A N 3.016 125.661 122.820 -0.292 0.000 2.573 121 A HA 0.202 4.522 4.320 0.000 0.000 0.250 121 A C 0.642 178.107 177.584 -0.198 0.000 1.049 121 A CA 0.378 52.288 52.037 -0.212 0.000 0.767 121 A CB -0.100 18.873 19.000 -0.045 0.000 0.965 121 A HN 0.464 nan 8.150 nan 0.000 0.514 122 F N 0.800 120.704 119.950 -0.077 0.000 2.593 122 F HA 0.185 4.712 4.527 0.000 0.000 0.172 122 F C 1.186 176.953 175.800 -0.054 0.000 1.020 122 F CA -0.677 57.243 58.000 -0.133 0.000 0.945 122 F CB -0.672 38.145 39.000 -0.305 0.000 2.122 122 F HN 0.514 nan 8.300 nan 0.000 0.690 123 D N 1.382 121.903 120.400 0.202 0.000 2.497 123 D HA -0.009 4.631 4.640 0.000 0.000 0.285 123 D C 1.431 177.794 176.300 0.105 0.000 1.452 123 D CA 0.620 54.687 54.000 0.112 0.000 1.132 123 D CB 0.306 41.163 40.800 0.094 0.000 1.132 123 D HN 0.643 nan 8.370 nan 0.000 0.555 124 G N 3.858 112.707 108.800 0.082 0.000 2.697 124 G HA2 -0.320 3.640 3.960 0.000 0.000 0.223 124 G HA3 -0.320 3.640 3.960 0.000 0.000 0.223 124 G C 1.449 176.393 174.900 0.073 0.000 1.083 124 G CA 0.292 45.434 45.100 0.069 0.000 0.722 124 G HN 0.447 nan 8.290 nan 0.000 0.604 125 R N 0.587 121.131 120.500 0.074 0.000 2.377 125 R HA 0.022 4.362 4.340 0.000 0.000 0.207 125 R C 1.980 178.333 176.300 0.088 0.000 1.075 125 R CA 0.677 56.819 56.100 0.071 0.000 1.035 125 R CB -1.258 29.079 30.300 0.062 0.000 0.857 125 R HN 0.629 nan 8.270 nan 0.000 0.475 126 G N 0.639 109.503 108.800 0.108 0.000 2.205 126 G HA2 -0.278 3.682 3.960 0.000 0.000 0.261 126 G HA3 -0.278 3.682 3.960 0.000 0.000 0.261 126 G C 0.016 175.014 174.900 0.163 0.000 0.980 126 G CA 0.103 45.281 45.100 0.130 0.000 0.632 126 G HN 0.392 nan 8.290 nan 0.000 0.533 127 N N -0.133 118.660 118.700 0.155 0.000 2.518 127 N HA 0.504 5.244 4.740 0.000 0.000 0.283 127 N C -0.726 174.948 175.510 0.272 0.000 1.119 127 N CA -0.152 53.008 53.050 0.183 0.000 0.983 127 N CB 1.257 39.817 38.487 0.122 0.000 1.139 127 N HN 0.270 nan 8.380 nan 0.000 0.465 128 Y N 0.923 121.333 120.300 0.184 0.000 2.457 128 Y HA 0.317 4.867 4.550 0.000 0.000 0.333 128 Y C -0.210 175.835 175.900 0.242 0.000 1.119 128 Y CA -0.602 57.684 58.100 0.310 0.000 1.143 128 Y CB 1.129 39.754 38.460 0.276 0.000 1.230 128 Y HN 0.401 nan 8.280 nan 0.000 0.469 129 N N 4.987 123.654 118.700 -0.056 0.000 2.314 129 N HA 0.466 5.206 4.740 0.000 0.000 0.304 129 N C -1.780 173.627 175.510 -0.172 0.000 1.073 129 N CA -0.587 52.311 53.050 -0.253 0.000 0.822 129 N CB 2.340 40.436 38.487 -0.652 0.000 1.280 129 N HN 0.606 nan 8.380 nan 0.000 0.489 130 L N 0.986 122.199 121.223 -0.017 0.000 2.471 130 L HA 0.383 4.723 4.340 0.000 0.000 0.263 130 L C 0.358 177.239 176.870 0.019 0.000 0.985 130 L CA -0.536 54.351 54.840 0.079 0.000 0.868 130 L CB 1.500 43.680 42.059 0.202 0.000 1.203 130 L HN 0.682 nan 8.230 nan 0.000 0.429 131 G N 5.563 114.347 108.800 -0.027 0.000 3.506 131 G HA2 0.218 4.179 3.960 0.000 0.000 0.268 131 G HA3 0.218 4.179 3.960 0.000 0.000 0.268 131 G C 0.537 175.461 174.900 0.039 0.000 0.959 131 G CA -0.389 44.701 45.100 -0.016 0.000 1.823 131 G HN 0.341 nan 8.290 nan 0.000 0.615 132 I N 0.294 120.911 120.570 0.078 0.000 3.094 132 I HA 0.015 4.185 4.170 0.000 0.000 0.291 132 I C 0.840 177.022 176.117 0.108 0.000 1.250 132 I CA 0.853 62.222 61.300 0.116 0.000 1.401 132 I CB 0.372 38.470 38.000 0.164 0.000 1.343 132 I HN 0.374 nan 8.210 nan 0.000 0.599 133 K N 2.023 122.497 120.400 0.122 0.000 3.064 133 K HA 0.204 4.524 4.320 0.000 0.000 0.289 133 K C -0.214 176.447 176.600 0.102 0.000 0.975 133 K CA -0.789 55.552 56.287 0.090 0.000 1.380 133 K CB -0.102 32.438 32.500 0.067 0.000 3.395 133 K HN 0.522 nan 8.250 nan 0.000 1.073 134 E N 2.132 122.375 120.200 0.071 0.000 3.131 134 E HA -0.228 4.122 4.350 0.000 0.000 0.258 134 E C 0.010 176.660 176.600 0.084 0.000 0.901 134 E CA 0.406 56.832 56.400 0.043 0.000 0.964 134 E CB 0.328 30.050 29.700 0.036 0.000 0.903 134 E HN 0.282 nan 8.360 nan 0.000 0.537 135 Q N 3.324 123.079 119.800 -0.074 0.000 2.482 135 Q HA 0.029 4.369 4.340 0.000 0.000 0.209 135 Q C 0.157 176.003 176.000 -0.258 0.000 0.961 135 Q CA 0.232 55.768 55.803 -0.445 0.000 0.945 135 Q CB 0.102 28.359 28.738 -0.801 0.000 1.012 135 Q HN 0.582 nan 8.270 nan 0.000 0.515 136 L N 2.366 123.572 121.223 -0.028 0.000 2.401 136 L HA 0.171 4.511 4.340 0.000 0.000 0.283 136 L C 0.489 177.444 176.870 0.142 0.000 1.151 136 L CA 0.301 55.157 54.840 0.028 0.000 0.942 136 L CB -0.132 41.912 42.059 -0.024 0.000 1.283 136 L HN 0.354 nan 8.230 nan 0.000 0.442 137 I N -2.438 118.297 120.570 0.275 0.000 2.504 137 I HA 0.011 4.181 4.170 0.000 0.000 0.331 137 I C -0.775 175.512 176.117 0.284 0.000 0.969 137 I CA -0.439 60.993 61.300 0.221 0.000 0.691 137 I CB -0.839 37.234 38.000 0.122 0.000 3.508 137 I HN 0.020 nan 8.210 nan 0.000 0.909 138 F N 4.610 124.558 119.950 -0.003 0.000 2.397 138 F HA 0.586 5.113 4.527 0.000 0.000 0.331 138 F C -1.197 174.608 175.800 0.007 0.000 1.090 138 F CA -2.306 55.699 58.000 0.008 0.000 1.065 138 F CB 0.477 39.510 39.000 0.055 0.000 1.184 138 F HN -0.162 nan 8.300 nan 0.000 0.499 139 P HA 0.012 nan 4.420 nan 0.000 0.249 139 P C 0.158 177.530 177.300 0.120 0.000 1.229 139 P CA 0.891 64.039 63.100 0.080 0.000 0.788 139 P CB 0.598 32.301 31.700 0.005 0.000 1.072 140 E N -0.984 119.337 120.200 0.201 0.000 2.500 140 E HA 0.151 4.501 4.350 0.000 0.000 0.217 140 E C 0.781 177.470 176.600 0.149 0.000 0.848 140 E CA -0.203 56.302 56.400 0.174 0.000 1.217 140 E CB 0.329 30.157 29.700 0.214 0.000 1.217 140 E HN 0.179 nan 8.360 nan 0.000 0.573 141 I N 2.840 123.520 120.570 0.183 0.000 2.598 141 I HA 0.041 4.211 4.170 0.000 0.000 0.284 141 I C -0.014 176.144 176.117 0.069 0.000 1.140 141 I CA 0.805 62.140 61.300 0.058 0.000 1.420 141 I CB 0.268 38.226 38.000 -0.071 0.000 1.387 141 I HN -0.201 nan 8.210 nan 0.000 0.553 142 T N 7.954 122.541 114.554 0.054 0.000 2.892 142 T HA 0.121 4.471 4.350 0.000 0.000 0.311 142 T C 0.668 175.421 174.700 0.088 0.000 1.033 142 T CA -0.266 61.874 62.100 0.067 0.000 0.991 142 T CB 0.717 69.608 68.868 0.039 0.000 0.981 142 T HN 0.438 nan 8.240 nan 0.000 0.457 143 Y N 3.010 123.302 120.300 -0.013 0.000 2.352 143 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 143 Y C 1.013 176.907 175.900 -0.010 0.000 1.136 143 Y CA 0.933 59.023 58.100 -0.017 0.000 1.227 143 Y CB 0.187 38.639 38.460 -0.013 0.000 0.991 143 Y HN 0.510 nan 8.280 nan 0.000 0.545 144 D N 0.700 121.082 120.400 -0.030 0.000 3.085 144 D HA 0.084 4.724 4.640 0.000 0.000 0.243 144 D C 0.459 176.710 176.300 -0.082 0.000 1.232 144 D CA 0.262 54.205 54.000 -0.096 0.000 0.913 144 D CB 0.155 40.947 40.800 -0.013 0.000 1.108 144 D HN 0.309 nan 8.370 nan 0.000 0.468 145 M N 0.683 120.216 119.600 -0.111 0.000 6.022 145 M HA -0.089 4.391 4.480 0.000 0.000 0.707 145 M C -0.912 175.349 176.300 -0.066 0.000 2.512 145 M CA 0.178 55.433 55.300 -0.074 0.000 0.135 145 M CB -0.552 32.027 32.600 -0.035 0.000 1.627 145 M HN 0.008 nan 8.290 nan 0.000 0.751 146 V N -3.012 116.841 119.914 -0.101 0.000 6.972 146 V HA 0.783 4.903 4.120 0.000 0.000 0.271 146 V C 0.358 176.407 176.094 -0.075 0.000 1.690 146 V CA 0.473 62.735 62.300 -0.064 0.000 0.593 146 V CB 0.816 32.629 31.823 -0.018 0.000 1.625 146 V HN 0.235 nan 8.190 nan 0.000 0.356 147 D N -0.729 119.640 120.400 -0.051 0.000 2.736 147 D HA 0.244 4.884 4.640 0.000 0.000 0.146 147 D C 0.924 177.228 176.300 0.007 0.000 1.409 147 D CA 0.263 54.242 54.000 -0.036 0.000 1.559 147 D CB 0.175 40.967 40.800 -0.014 0.000 1.683 147 D HN 0.666 nan 8.370 nan 0.000 0.196 148 K N -0.147 120.289 120.400 0.060 0.000 4.183 148 K HA 0.700 5.020 4.320 0.000 0.000 0.171 148 K C -0.599 176.120 176.600 0.197 0.000 1.146 148 K CA -0.059 56.305 56.287 0.128 0.000 1.795 148 K CB 0.087 32.626 32.500 0.065 0.000 2.483 148 K HN 0.099 nan 8.250 nan 0.000 0.523 149 T N -0.118 114.487 114.554 0.085 0.000 3.802 149 T HA 0.254 4.604 4.350 0.000 0.000 0.397 149 T C -1.421 173.267 174.700 -0.020 0.000 1.404 149 T CA -0.785 61.331 62.100 0.028 0.000 1.151 149 T CB 1.883 70.729 68.868 -0.036 0.000 1.329 149 T HN 0.551 nan 8.240 nan 0.000 0.474 150 R N 1.200 121.669 120.500 -0.051 0.000 3.460 150 R HA 0.903 5.243 4.340 0.000 0.000 0.219 150 R C 0.080 176.339 176.300 -0.068 0.000 1.633 150 R CA -0.076 55.992 56.100 -0.052 0.000 0.940 150 R CB 1.002 31.276 30.300 -0.043 0.000 1.845 150 R HN 0.740 nan 8.270 nan 0.000 0.528 151 G N -0.302 108.469 108.800 -0.048 0.000 2.871 151 G HA2 0.592 4.552 3.960 0.000 0.000 0.282 151 G HA3 0.592 4.552 3.960 0.000 0.000 0.282 151 G C -1.355 173.562 174.900 0.028 0.000 1.212 151 G CA -0.257 44.835 45.100 -0.013 0.000 0.812 151 G HN 0.624 nan 8.290 nan 0.000 0.547 152 M N -1.111 118.539 119.600 0.083 0.000 3.070 152 M HA 0.382 4.862 4.480 0.000 0.000 0.244 152 M C -2.920 173.446 176.300 0.110 0.000 0.841 152 M CA -0.894 54.466 55.300 0.100 0.000 0.809 152 M CB 1.735 34.423 32.600 0.148 0.000 1.604 152 M HN 0.496 nan 8.290 nan 0.000 0.582 153 D N 1.745 122.190 120.400 0.076 0.000 2.375 153 D HA 0.762 5.402 4.640 0.000 0.000 0.247 153 D C -1.839 174.499 176.300 0.063 0.000 1.061 153 D CA -0.185 53.849 54.000 0.056 0.000 0.834 153 D CB 1.919 42.727 40.800 0.012 0.000 1.247 153 D HN 0.572 nan 8.370 nan 0.000 0.489 154 I N 1.842 122.458 120.570 0.077 0.000 2.493 154 I HA 0.271 4.441 4.170 0.000 0.000 0.298 154 I C 0.372 176.530 176.117 0.069 0.000 0.998 154 I CA -0.382 60.971 61.300 0.089 0.000 1.137 154 I CB 2.118 40.204 38.000 0.143 0.000 1.310 154 I HN 0.190 nan 8.210 nan 0.000 0.445 155 T N 6.206 120.796 114.554 0.060 0.000 2.767 155 T HA 0.574 4.924 4.350 0.000 0.000 0.284 155 T C 0.092 174.842 174.700 0.083 0.000 0.973 155 T CA -0.297 61.835 62.100 0.053 0.000 0.996 155 T CB 0.652 69.535 68.868 0.025 0.000 0.927 155 T HN 0.247 nan 8.240 nan 0.000 0.456 156 I N 3.686 124.332 120.570 0.126 0.000 2.291 156 I HA 0.265 4.435 4.170 0.000 0.000 0.290 156 I C -0.431 175.755 176.117 0.116 0.000 1.050 156 I CA -0.697 60.691 61.300 0.147 0.000 1.245 156 I CB 1.018 39.180 38.000 0.270 0.000 1.405 156 I HN 0.310 nan 8.210 nan 0.000 0.478 157 V N 5.905 125.856 119.914 0.062 0.000 2.350 157 V HA 0.399 4.519 4.120 0.000 0.000 0.276 157 V C 0.312 176.430 176.094 0.039 0.000 1.028 157 V CA -0.355 61.972 62.300 0.046 0.000 0.860 157 V CB 1.422 33.253 31.823 0.014 0.000 0.990 157 V HN 0.816 nan 8.190 nan 0.000 0.453 158 T N -0.304 114.288 114.554 0.063 0.000 2.893 158 T HA 0.332 4.682 4.350 0.000 0.000 0.291 158 T C 0.804 175.538 174.700 0.057 0.000 1.028 158 T CA 0.101 62.238 62.100 0.061 0.000 0.995 158 T CB 1.731 70.657 68.868 0.096 0.000 1.051 158 T HN 0.677 nan 8.240 nan 0.000 0.470 159 T N -0.654 113.929 114.554 0.048 0.000 3.148 159 T HA 0.322 4.672 4.350 0.000 0.000 0.253 159 T C 1.007 175.742 174.700 0.058 0.000 1.134 159 T CA 0.079 62.206 62.100 0.046 0.000 1.051 159 T CB -0.713 68.177 68.868 0.036 0.000 0.959 159 T HN 1.065 nan 8.240 nan 0.000 0.525 160 A N 1.445 124.307 122.820 0.070 0.000 2.546 160 A HA 0.286 4.606 4.320 0.000 0.000 0.243 160 A C 1.465 179.103 177.584 0.091 0.000 1.063 160 A CA 0.072 52.161 52.037 0.087 0.000 0.757 160 A CB 0.111 19.173 19.000 0.104 0.000 0.991 160 A HN 0.595 nan 8.150 nan 0.000 0.503 161 K N 1.331 121.789 120.400 0.097 0.000 2.128 161 K HA -0.018 4.302 4.320 0.000 0.000 0.202 161 K C 0.757 177.410 176.600 0.087 0.000 1.050 161 K CA 1.499 57.836 56.287 0.084 0.000 0.966 161 K CB 0.019 32.567 32.500 0.080 0.000 0.759 161 K HN 0.842 nan 8.250 nan 0.000 0.454 162 T N -1.494 113.123 114.554 0.105 0.000 2.918 162 T HA 0.228 4.578 4.350 0.000 0.000 0.286 162 T C 0.312 175.088 174.700 0.126 0.000 1.026 162 T CA -0.964 61.199 62.100 0.105 0.000 1.031 162 T CB 1.662 70.593 68.868 0.104 0.000 1.046 162 T HN -0.031 nan 8.240 nan 0.000 0.479 163 D N 0.526 120.995 120.400 0.116 0.000 2.178 163 D HA -0.110 4.530 4.640 0.000 0.000 0.202 163 D C 1.674 178.060 176.300 0.142 0.000 0.974 163 D CA 1.011 55.090 54.000 0.131 0.000 0.841 163 D CB 0.057 40.918 40.800 0.102 0.000 0.953 163 D HN 0.884 nan 8.370 nan 0.000 0.478 164 E N 1.564 121.843 120.200 0.130 0.000 2.019 164 E HA -0.267 4.083 4.350 0.000 0.000 0.208 164 E C 1.720 178.450 176.600 0.217 0.000 1.030 164 E CA 1.458 57.942 56.400 0.140 0.000 0.856 164 E CB -0.009 29.763 29.700 0.121 0.000 0.781 164 E HN 0.232 nan 8.360 nan 0.000 0.471 165 E N 0.286 120.662 120.200 0.293 0.000 2.114 165 E HA -0.280 4.070 4.350 0.000 0.000 0.199 165 E C 2.021 178.748 176.600 0.212 0.000 1.008 165 E CA 1.089 57.706 56.400 0.361 0.000 0.810 165 E CB -0.273 29.592 29.700 0.274 0.000 0.739 165 E HN 0.444 nan 8.360 nan 0.000 0.456 166 A N 1.613 124.535 122.820 0.171 0.000 1.834 166 A HA -0.284 4.036 4.320 0.000 0.000 0.216 166 A C 2.109 179.766 177.584 0.121 0.000 1.203 166 A CA 1.946 54.069 52.037 0.144 0.000 0.621 166 A CB -0.762 18.345 19.000 0.177 0.000 0.841 166 A HN 0.164 nan 8.150 nan 0.000 0.446 167 R N -0.430 120.154 120.500 0.140 0.000 2.165 167 R HA -0.259 4.081 4.340 0.000 0.000 0.254 167 R C 2.158 178.462 176.300 0.006 0.000 1.153 167 R CA 2.023 58.182 56.100 0.098 0.000 0.971 167 R CB -0.614 29.783 30.300 0.162 0.000 0.878 167 R HN 0.541 nan 8.270 nan 0.000 0.449 168 A N 0.994 123.872 122.820 0.096 0.000 1.873 168 A HA -0.227 4.093 4.320 0.000 0.000 0.211 168 A C 1.958 179.567 177.584 0.041 0.000 1.218 168 A CA 1.503 53.609 52.037 0.114 0.000 0.659 168 A CB -1.273 17.947 19.000 0.366 0.000 0.853 168 A HN 0.419 nan 8.150 nan 0.000 0.466 169 L N -0.013 121.246 121.223 0.059 0.000 2.064 169 L HA -0.290 4.050 4.340 0.000 0.000 0.234 169 L C 2.284 179.166 176.870 0.021 0.000 1.103 169 L CA 2.505 57.368 54.840 0.038 0.000 0.824 169 L CB -1.091 40.997 42.059 0.049 0.000 0.919 169 L HN 0.541 nan 8.230 nan 0.000 0.447 170 L N -1.024 120.201 121.223 0.003 0.000 2.021 170 L HA -0.409 3.931 4.340 0.000 0.000 0.241 170 L C 2.715 179.521 176.870 -0.106 0.000 1.101 170 L CA 2.400 57.207 54.840 -0.056 0.000 0.830 170 L CB -1.037 40.958 42.059 -0.106 0.000 0.924 170 L HN 0.574 nan 8.230 nan 0.000 0.444 171 Q N -0.451 119.213 119.800 -0.227 0.000 2.170 171 Q HA -0.196 4.145 4.340 0.000 0.000 0.203 171 Q C 2.276 178.186 176.000 -0.149 0.000 0.976 171 Q CA 1.855 57.486 55.803 -0.286 0.000 0.858 171 Q CB 0.043 28.430 28.738 -0.584 0.000 0.907 171 Q HN 0.693 nan 8.270 nan 0.000 0.433 172 S N 0.644 116.289 115.700 -0.092 0.000 2.378 172 S HA -0.277 4.193 4.470 0.000 0.000 0.221 172 S C 1.879 176.470 174.600 -0.014 0.000 1.037 172 S CA 1.602 59.778 58.200 -0.039 0.000 1.069 172 S CB -0.643 62.555 63.200 -0.004 0.000 1.006 172 S HN 0.374 nan 8.310 nan 0.000 0.423 173 M N 2.388 122.003 119.600 0.026 0.000 2.146 173 M HA 0.108 4.588 4.480 0.000 0.000 0.256 173 M C 1.068 177.376 176.300 0.013 0.000 1.075 173 M CA 1.409 56.747 55.300 0.063 0.000 1.082 173 M CB -1.440 31.221 32.600 0.102 0.000 1.355 173 M HN 0.870 nan 8.290 nan 0.000 0.402 174 G N -0.405 108.383 108.800 -0.020 0.000 2.326 174 G HA2 0.386 4.346 3.960 0.000 0.000 0.299 174 G HA3 0.386 4.346 3.960 0.000 0.000 0.299 174 G C -2.215 172.662 174.900 -0.038 0.000 1.643 174 G CA -0.505 44.577 45.100 -0.031 0.000 0.916 174 G HN 0.656 nan 8.290 nan 0.000 0.700 175 L N 3.249 124.450 121.223 -0.037 0.000 3.882 175 L HA 0.584 4.924 4.340 0.000 0.000 0.266 175 L C -2.636 174.280 176.870 0.077 0.000 1.003 175 L CA -0.867 53.981 54.840 0.014 0.000 1.166 175 L CB 2.121 44.149 42.059 -0.053 0.000 1.952 175 L HN 0.477 nan 8.230 nan 0.000 0.567 176 P HA 0.403 nan 4.420 nan 0.000 0.287 176 P C -1.271 176.335 177.300 0.511 0.000 1.281 176 P CA -0.118 63.171 63.100 0.314 0.000 0.781 176 P CB 0.651 32.610 31.700 0.431 0.000 0.903 177 F N 2.341 122.299 119.950 0.013 0.000 2.482 177 F HA 0.389 4.916 4.527 0.000 0.000 0.331 177 F C 1.368 177.143 175.800 -0.042 0.000 1.115 177 F CA -1.159 56.836 58.000 -0.009 0.000 0.955 177 F CB 1.934 40.928 39.000 -0.011 0.000 1.136 177 F HN 0.114 nan 8.300 nan 0.000 0.452 178 R N 3.844 124.352 120.500 0.013 0.000 2.893 178 R HA 0.177 4.517 4.340 0.000 0.000 0.243 178 R C 0.047 176.338 176.300 -0.015 0.000 1.481 178 R CA -0.202 55.870 56.100 -0.046 0.000 1.250 178 R CB 0.265 30.500 30.300 -0.109 0.000 1.213 178 R HN 0.638 nan 8.270 nan 0.000 0.609 179 K N 0.000 120.413 120.400 0.021 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.301 56.287 0.023 0.000 0.838 179 K CB 0.000 32.524 32.500 0.039 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543