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 3ehq_1_A DATA FIRST_RESID 12 DATA SEQUENCE GQVKVFRALY TFEPRTPDEL YIEEGDIIYI TDXSDTNWWK GTSKGRTGLI DATA SEQUENCE PSNYVAEQAE SIDNPLHEAA KRGNLSWLRE CLDNRVGVNG LDKAGSTALY DATA SEQUENCE WACHGGHKDI VEXLFTQPNI ELNQQNKLGD TALHAAAWKG YADIVQLLLA DATA SEQUENCE KGARTDLRNI EKKLAFDXAT NAACASLLKK KQ 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.884 174.900 -0.026 0.000 0.946 12 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 13 Q N 0.488 120.270 119.800 -0.030 0.000 2.259 13 Q HA 0.543 4.883 4.340 -0.000 0.000 0.249 13 Q C -0.107 175.880 176.000 -0.021 0.000 0.914 13 Q CA -0.569 55.221 55.803 -0.021 0.000 0.904 13 Q CB 1.608 30.333 28.738 -0.022 0.000 1.213 13 Q HN 0.382 nan 8.270 nan 0.000 0.428 14 V N 4.825 124.741 119.914 0.003 0.000 2.555 14 V HA 0.180 4.299 4.120 -0.000 0.000 0.286 14 V C 0.098 176.208 176.094 0.027 0.000 1.044 14 V CA 0.087 62.408 62.300 0.036 0.000 1.026 14 V CB 1.006 32.876 31.823 0.077 0.000 0.981 14 V HN 0.652 nan 8.190 nan 0.000 0.480 15 K N 3.662 124.085 120.400 0.038 0.000 2.270 15 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 15 K C -1.081 175.482 176.600 -0.061 0.000 0.936 15 K CA -0.596 55.664 56.287 -0.046 0.000 0.809 15 K CB 2.444 34.930 32.500 -0.024 0.000 1.131 15 K HN 0.412 nan 8.250 nan 0.000 0.427 16 V N 3.822 123.536 119.914 -0.333 0.000 2.581 16 V HA 0.582 4.702 4.120 -0.000 0.000 0.303 16 V C -0.752 174.982 176.094 -0.600 0.000 1.041 16 V CA -0.686 61.444 62.300 -0.283 0.000 0.907 16 V CB 0.969 32.715 31.823 -0.127 0.000 0.994 16 V HN 0.567 nan 8.190 nan 0.000 0.442 17 F N 1.885 121.773 119.950 -0.103 0.000 2.643 17 F HA 0.663 5.190 4.527 -0.000 0.000 0.314 17 F C -0.042 175.697 175.800 -0.103 0.000 1.096 17 F CA -0.868 57.094 58.000 -0.064 0.000 0.953 17 F CB 1.910 40.896 39.000 -0.024 0.000 1.345 17 F HN 0.287 nan 8.300 nan 0.000 0.468 18 R N 1.281 121.844 120.500 0.105 0.000 2.445 18 R HA 0.815 5.155 4.340 -0.000 0.000 0.308 18 R C -1.020 175.282 176.300 0.004 0.000 0.961 18 R CA -0.757 55.339 56.100 -0.006 0.000 0.862 18 R CB 1.556 31.809 30.300 -0.078 0.000 1.144 18 R HN 0.848 nan 8.270 nan 0.000 0.447 19 A N 5.187 128.008 122.820 0.002 0.000 2.454 19 A HA 0.201 4.521 4.320 -0.000 0.000 0.260 19 A C 0.761 178.313 177.584 -0.054 0.000 1.106 19 A CA -0.279 51.777 52.037 0.031 0.000 0.780 19 A CB 0.240 19.312 19.000 0.120 0.000 1.044 19 A HN 0.914 nan 8.150 nan 0.000 0.498 20 L N 1.640 122.789 121.223 -0.123 0.000 2.354 20 L HA 0.181 4.521 4.340 -0.000 0.000 0.212 20 L C -0.100 176.480 176.870 -0.482 0.000 1.091 20 L CA 0.632 55.281 54.840 -0.318 0.000 0.828 20 L CB -0.191 41.635 42.059 -0.388 0.000 0.973 20 L HN 0.764 nan 8.230 nan 0.000 0.461 21 Y N -1.492 118.849 120.300 0.069 0.000 2.638 21 Y HA 0.340 4.889 4.550 -0.000 0.000 0.339 21 Y C 0.249 176.293 175.900 0.240 0.000 1.084 21 Y CA -1.096 57.086 58.100 0.136 0.000 1.068 21 Y CB 1.544 40.090 38.460 0.142 0.000 1.294 21 Y HN -0.362 nan 8.280 nan 0.000 0.480 22 T N 2.029 116.814 114.554 0.385 0.000 2.856 22 T HA 0.303 4.653 4.350 -0.000 0.000 0.292 22 T C -1.420 173.444 174.700 0.274 0.000 0.980 22 T CA -0.214 62.041 62.100 0.260 0.000 1.091 22 T CB 0.191 69.174 68.868 0.192 0.000 0.936 22 T HN 0.362 nan 8.240 nan 0.000 0.503 23 F N 2.433 122.370 119.950 -0.022 0.000 2.427 23 F HA 0.455 4.982 4.527 0.000 0.000 0.348 23 F C 0.004 175.852 175.800 0.080 0.000 1.125 23 F CA -0.986 56.930 58.000 -0.140 0.000 0.989 23 F CB 1.085 39.682 39.000 -0.673 0.000 1.165 23 F HN 0.447 nan 8.300 nan 0.000 0.442 24 E N 7.634 127.615 120.200 -0.365 0.000 2.229 24 E HA 0.278 4.628 4.350 -0.000 0.000 0.283 24 E C -2.261 174.074 176.600 -0.442 0.000 1.030 24 E CA -1.959 54.310 56.400 -0.219 0.000 0.836 24 E CB 0.672 30.254 29.700 -0.197 0.000 1.068 24 E HN 0.297 nan 8.360 nan 0.000 0.401 25 P HA 0.018 nan 4.420 nan 0.000 0.268 25 P C -0.082 177.185 177.300 -0.054 0.000 1.204 25 P CA 0.125 63.249 63.100 0.040 0.000 0.768 25 P CB 1.058 32.833 31.700 0.126 0.000 0.842 26 R N 1.455 121.951 120.500 -0.008 0.000 2.237 26 R HA 0.146 4.486 4.340 -0.000 0.000 0.195 26 R C 1.389 177.682 176.300 -0.012 0.000 0.956 26 R CA 1.401 57.489 56.100 -0.021 0.000 1.029 26 R CB -0.931 29.373 30.300 0.005 0.000 0.972 26 R HN 0.726 nan 8.270 nan 0.000 0.493 27 T N -3.616 110.935 114.554 -0.005 0.000 2.940 27 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 27 T C -2.158 172.528 174.700 -0.022 0.000 1.045 27 T CA -1.384 60.696 62.100 -0.034 0.000 1.018 27 T CB 2.427 71.245 68.868 -0.083 0.000 1.151 27 T HN -0.019 nan 8.240 nan 0.000 0.529 28 P HA 0.174 nan 4.420 nan 0.000 0.227 28 P C 0.551 177.845 177.300 -0.009 0.000 1.161 28 P CA 0.510 63.601 63.100 -0.015 0.000 0.788 28 P CB 0.076 31.764 31.700 -0.019 0.000 0.822 29 D N -0.463 119.916 120.400 -0.034 0.000 2.349 29 D HA 0.012 4.652 4.640 -0.000 0.000 0.224 29 D C 0.484 176.772 176.300 -0.020 0.000 1.029 29 D CA 0.498 54.475 54.000 -0.038 0.000 0.879 29 D CB -0.015 40.737 40.800 -0.079 0.000 0.906 29 D HN 0.320 nan 8.370 nan 0.000 0.528 30 E N 0.210 120.415 120.200 0.008 0.000 2.319 30 E HA 0.274 4.624 4.350 -0.000 0.000 0.268 30 E C -0.528 176.172 176.600 0.166 0.000 1.050 30 E CA -0.804 55.654 56.400 0.096 0.000 0.878 30 E CB 1.660 31.466 29.700 0.176 0.000 1.066 30 E HN -0.062 nan 8.360 nan 0.000 0.406 31 L N 3.307 124.651 121.223 0.202 0.000 2.312 31 L HA 0.219 4.559 4.340 -0.000 0.000 0.281 31 L C -1.145 175.905 176.870 0.300 0.000 1.070 31 L CA -0.319 54.636 54.840 0.192 0.000 0.805 31 L CB 0.446 42.576 42.059 0.119 0.000 1.174 31 L HN 0.420 nan 8.230 nan 0.000 0.434 32 Y N 5.856 126.237 120.300 0.135 0.000 2.323 32 Y HA 0.700 5.250 4.550 -0.000 0.000 0.331 32 Y C -0.819 175.149 175.900 0.113 0.000 1.092 32 Y CA -1.148 57.032 58.100 0.133 0.000 1.150 32 Y CB 0.765 39.272 38.460 0.079 0.000 1.200 32 Y HN 0.504 nan 8.280 nan 0.000 0.472 33 I N 5.778 126.072 120.570 -0.459 0.000 2.571 33 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 33 I C -0.769 175.094 176.117 -0.422 0.000 1.115 33 I CA -0.807 60.264 61.300 -0.382 0.000 1.045 33 I CB 2.209 40.150 38.000 -0.097 0.000 1.238 33 I HN 0.556 nan 8.210 nan 0.000 0.424 34 E N 3.277 123.261 120.200 -0.361 0.000 2.248 34 E HA 0.429 4.779 4.350 -0.000 0.000 0.272 34 E C 0.065 176.646 176.600 -0.033 0.000 1.008 34 E CA -0.495 55.809 56.400 -0.160 0.000 0.856 34 E CB 1.261 30.885 29.700 -0.127 0.000 1.120 34 E HN 0.686 nan 8.360 nan 0.000 0.397 35 E N 0.456 120.668 120.200 0.019 0.000 2.529 35 E HA 0.201 4.551 4.350 -0.000 0.000 0.259 35 E C 0.979 177.553 176.600 -0.043 0.000 0.966 35 E CA 0.524 56.924 56.400 0.001 0.000 0.937 35 E CB -0.197 29.500 29.700 -0.005 0.000 0.923 35 E HN 0.807 nan 8.360 nan 0.000 0.468 36 G N 2.358 111.118 108.800 -0.067 0.000 2.234 36 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.235 36 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.235 36 G C 0.401 175.238 174.900 -0.104 0.000 0.997 36 G CA 0.166 45.209 45.100 -0.095 0.000 0.623 36 G HN 0.758 nan 8.290 nan 0.000 0.514 37 D N 0.977 121.333 120.400 -0.073 0.000 2.400 37 D HA 0.366 5.005 4.640 -0.000 0.000 0.238 37 D C 0.873 177.131 176.300 -0.070 0.000 1.157 37 D CA 0.161 54.120 54.000 -0.068 0.000 0.889 37 D CB 0.551 41.320 40.800 -0.051 0.000 1.199 37 D HN 0.143 nan 8.370 nan 0.000 0.436 38 I N 2.818 123.343 120.570 -0.075 0.000 2.353 38 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 38 I C 0.429 176.475 176.117 -0.119 0.000 0.992 38 I CA -0.424 60.800 61.300 -0.127 0.000 1.268 38 I CB 0.775 38.680 38.000 -0.159 0.000 1.387 38 I HN 0.143 nan 8.210 nan 0.000 0.478 39 I N 6.800 127.273 120.570 -0.161 0.000 2.404 39 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 39 I C -1.084 174.938 176.117 -0.159 0.000 0.992 39 I CA -0.727 60.554 61.300 -0.032 0.000 1.149 39 I CB 1.317 39.388 38.000 0.117 0.000 1.315 39 I HN 0.307 nan 8.210 nan 0.000 0.446 40 Y N 6.145 126.570 120.300 0.208 0.000 2.402 40 Y HA 0.420 4.970 4.550 -0.000 0.000 0.332 40 Y C 0.020 176.021 175.900 0.168 0.000 0.960 40 Y CA -0.887 57.324 58.100 0.185 0.000 1.228 40 Y CB 0.757 39.295 38.460 0.130 0.000 1.120 40 Y HN 0.292 nan 8.280 nan 0.000 0.491 41 I N 3.758 124.506 120.570 0.295 0.000 2.337 41 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 41 I C 0.763 176.929 176.117 0.082 0.000 1.046 41 I CA 0.232 61.644 61.300 0.186 0.000 1.324 41 I CB 0.990 39.099 38.000 0.181 0.000 1.409 41 I HN 0.711 nan 8.210 nan 0.000 0.494 42 T N 3.359 117.947 114.554 0.056 0.000 3.015 42 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 42 T C 0.478 175.153 174.700 -0.040 0.000 1.057 42 T CA 0.290 62.402 62.100 0.021 0.000 1.066 42 T CB 0.329 69.227 68.868 0.049 0.000 0.959 42 T HN 0.540 nan 8.240 nan 0.000 0.488 46 D N 2.241 122.772 120.400 0.219 0.000 2.414 46 D HA 0.484 5.124 4.640 -0.000 0.000 0.242 46 D C 1.199 177.669 176.300 0.282 0.000 1.129 46 D CA 1.066 55.211 54.000 0.241 0.000 0.885 46 D CB 1.166 42.132 40.800 0.277 0.000 1.198 46 D HN 0.251 nan 8.370 nan 0.000 0.437 47 T N 2.283 116.939 114.554 0.169 0.000 2.674 47 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 47 T C 1.268 175.941 174.700 -0.045 0.000 1.039 47 T CA 1.073 63.230 62.100 0.096 0.000 1.150 47 T CB -0.148 68.747 68.868 0.045 0.000 0.864 47 T HN 0.396 nan 8.240 nan 0.000 0.427 48 N N -0.938 117.712 118.700 -0.082 0.000 2.415 48 N HA 0.120 4.859 4.740 -0.000 0.000 0.174 48 N C -0.501 174.628 175.510 -0.634 0.000 1.048 48 N CA 0.313 53.144 53.050 -0.364 0.000 0.895 48 N CB 0.286 38.597 38.487 -0.293 0.000 1.036 48 N HN 0.435 nan 8.380 nan 0.000 0.449 49 W N 0.120 121.387 121.300 -0.056 0.000 2.538 49 W HA 0.379 5.039 4.660 -0.000 0.000 0.322 49 W C -0.803 175.857 176.519 0.234 0.000 1.028 49 W CA -0.825 56.523 57.345 0.005 0.000 1.228 49 W CB 0.931 30.415 29.460 0.039 0.000 1.356 49 W HN -0.165 nan 8.180 nan 0.000 0.452 50 W N 3.006 124.421 121.300 0.192 0.000 2.570 50 W HA 0.485 5.145 4.660 -0.000 0.000 0.337 50 W C -0.127 176.472 176.519 0.134 0.000 1.067 50 W CA -2.215 55.197 57.345 0.112 0.000 1.229 50 W CB 1.140 30.610 29.460 0.016 0.000 1.355 50 W HN 0.072 nan 8.180 nan 0.000 0.555 51 K N 1.668 122.244 120.400 0.293 0.000 2.183 51 K HA 0.744 5.064 4.320 -0.000 0.000 0.274 51 K C 0.351 177.050 176.600 0.164 0.000 1.009 51 K CA -0.363 56.036 56.287 0.188 0.000 0.888 51 K CB 1.404 33.978 32.500 0.123 0.000 1.078 51 K HN 0.597 nan 8.250 nan 0.000 0.459 52 G N 0.859 109.755 108.800 0.161 0.000 2.684 52 G HA2 0.444 4.404 3.960 -0.000 0.000 0.290 52 G HA3 0.444 4.404 3.960 -0.000 0.000 0.290 52 G C -1.278 173.721 174.900 0.165 0.000 1.425 52 G CA -0.504 44.699 45.100 0.172 0.000 0.822 52 G HN 0.374 nan 8.290 nan 0.000 0.482 53 T N -0.064 114.618 114.554 0.213 0.000 2.856 53 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 53 T C -0.521 174.343 174.700 0.273 0.000 1.008 53 T CA -0.545 61.679 62.100 0.208 0.000 0.997 53 T CB 1.645 70.618 68.868 0.174 0.000 0.992 53 T HN 0.700 nan 8.240 nan 0.000 0.454 54 S N 0.948 116.769 115.700 0.202 0.000 2.566 54 S HA 0.387 4.856 4.470 -0.000 0.000 0.273 54 S C -0.560 174.122 174.600 0.137 0.000 1.157 54 S CA -0.693 57.621 58.200 0.189 0.000 0.938 54 S CB 0.706 63.971 63.200 0.109 0.000 1.087 54 S HN 0.651 nan 8.310 nan 0.000 0.474 55 K N 2.519 123.005 120.400 0.143 0.000 3.177 55 K HA -0.187 4.133 4.320 -0.000 0.000 0.266 55 K C 1.344 177.999 176.600 0.091 0.000 0.937 55 K CA 1.554 57.904 56.287 0.105 0.000 0.702 55 K CB -2.343 30.197 32.500 0.067 0.000 1.365 55 K HN 2.167 nan 8.250 nan 0.000 0.466 56 G N -3.046 105.808 108.800 0.091 0.000 2.267 56 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 56 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 56 G C 0.322 175.261 174.900 0.066 0.000 0.998 56 G CA 0.777 45.914 45.100 0.063 0.000 0.620 56 G HN 1.464 nan 8.290 nan 0.000 0.529 57 R N 0.339 120.889 120.500 0.083 0.000 2.404 57 R HA 0.785 5.125 4.340 -0.000 0.000 0.291 57 R C 0.155 176.509 176.300 0.091 0.000 1.025 57 R CA 0.697 56.848 56.100 0.084 0.000 0.991 57 R CB 0.500 30.859 30.300 0.098 0.000 1.053 57 R HN 0.612 nan 8.270 nan 0.000 0.479 58 T N 0.776 115.377 114.554 0.079 0.000 2.797 58 T HA 0.758 5.108 4.350 -0.000 0.000 0.279 58 T C 0.211 174.959 174.700 0.080 0.000 0.991 58 T CA 0.193 62.342 62.100 0.082 0.000 0.979 58 T CB 1.617 70.524 68.868 0.065 0.000 0.943 58 T HN 1.070 nan 8.240 nan 0.000 0.444 59 G N 1.687 110.543 108.800 0.093 0.000 2.731 59 G HA2 0.664 4.624 3.960 -0.000 0.000 0.309 59 G HA3 0.664 4.624 3.960 -0.000 0.000 0.309 59 G C -1.836 173.126 174.900 0.104 0.000 1.273 59 G CA -0.809 44.343 45.100 0.087 0.000 0.798 59 G HN 0.656 nan 8.290 nan 0.000 0.509 60 L N 0.168 121.452 121.223 0.102 0.000 2.331 60 L HA 0.792 5.132 4.340 -0.000 0.000 0.275 60 L C -0.969 176.062 176.870 0.268 0.000 1.022 60 L CA -0.891 54.055 54.840 0.176 0.000 0.812 60 L CB 1.908 43.982 42.059 0.025 0.000 1.257 60 L HN 0.484 nan 8.230 nan 0.000 0.435 61 I N 4.404 125.182 120.570 0.347 0.000 2.610 61 I HA 0.445 4.615 4.170 -0.000 0.000 0.289 61 I C -2.587 173.456 176.117 -0.123 0.000 1.163 61 I CA -1.999 59.310 61.300 0.015 0.000 1.044 61 I CB 2.655 40.571 38.000 -0.140 0.000 1.251 61 I HN 0.235 nan 8.210 nan 0.000 0.424 62 P HA 0.102 nan 4.420 nan 0.000 0.267 62 P C 0.613 177.463 177.300 -0.751 0.000 1.205 62 P CA 0.113 62.626 63.100 -0.980 0.000 0.765 62 P CB 0.869 31.987 31.700 -0.970 0.000 0.828 63 S N 2.962 118.043 115.700 -1.032 0.000 2.402 63 S HA -0.284 4.186 4.470 -0.000 0.000 0.233 63 S C 1.698 175.761 174.600 -0.894 0.000 1.030 63 S CA 1.814 59.112 58.200 -1.503 0.000 1.003 63 S CB -1.217 60.879 63.200 -1.841 0.000 0.813 63 S HN 0.463 nan 8.310 nan 0.000 0.477 64 N N 0.479 118.805 118.700 -0.623 0.000 2.188 64 N HA -0.129 4.611 4.740 -0.000 0.000 0.184 64 N C 1.586 176.926 175.510 -0.282 0.000 1.018 64 N CA 1.368 54.183 53.050 -0.391 0.000 0.858 64 N CB -0.558 37.744 38.487 -0.308 0.000 0.989 64 N HN 0.652 nan 8.380 nan 0.000 0.426 65 Y N 0.235 120.307 120.300 -0.380 0.000 2.181 65 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 65 Y C 1.910 177.650 175.900 -0.267 0.000 1.146 65 Y CA 1.377 59.319 58.100 -0.264 0.000 1.164 65 Y CB -0.422 37.842 38.460 -0.328 0.000 0.982 65 Y HN -0.074 nan 8.280 nan 0.000 0.515 66 V N 0.849 120.521 119.914 -0.403 0.000 2.343 66 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 66 V C 2.729 178.558 176.094 -0.443 0.000 1.051 66 V CA 1.880 63.868 62.300 -0.518 0.000 1.036 66 V CB -1.628 29.876 31.823 -0.532 0.000 0.654 66 V HN 0.587 nan 8.190 nan 0.000 0.451 67 A N -0.919 121.682 122.820 -0.364 0.000 2.019 67 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 67 A C 2.160 179.645 177.584 -0.165 0.000 1.164 67 A CA 1.963 53.875 52.037 -0.208 0.000 0.644 67 A CB -0.252 18.628 19.000 -0.200 0.000 0.805 67 A HN 0.653 nan 8.150 nan 0.000 0.449 68 E N -2.037 118.032 120.200 -0.219 0.000 2.421 68 E HA 0.089 4.439 4.350 -0.000 0.000 0.209 68 E C 0.895 177.417 176.600 -0.130 0.000 0.871 68 E CA 0.127 56.441 56.400 -0.144 0.000 1.064 68 E CB 0.435 30.064 29.700 -0.118 0.000 1.075 68 E HN 0.621 nan 8.360 nan 0.000 0.513 69 Q N -0.105 119.516 119.800 -0.299 0.000 2.112 69 Q HA 0.403 4.743 4.340 -0.000 0.000 0.222 69 Q C -0.613 175.140 176.000 -0.413 0.000 0.798 69 Q CA -0.293 55.373 55.803 -0.227 0.000 1.060 69 Q CB 2.092 30.681 28.738 -0.248 0.000 1.184 69 Q HN 0.021 nan 8.270 nan 0.000 0.475 70 A N 0.908 123.518 122.820 -0.351 0.000 2.583 70 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 70 A C -1.681 175.889 177.584 -0.023 0.000 1.151 70 A CA -0.571 51.341 52.037 -0.209 0.000 0.695 70 A CB 1.876 20.706 19.000 -0.284 0.000 1.290 70 A HN 0.109 nan 8.150 nan 0.000 0.419 71 E N 0.470 120.740 120.200 0.117 0.000 2.265 71 E HA 0.488 4.838 4.350 -0.000 0.000 0.262 71 E C -0.811 175.899 176.600 0.183 0.000 0.889 71 E CA -0.433 56.035 56.400 0.113 0.000 0.789 71 E CB 1.371 31.078 29.700 0.012 0.000 1.221 71 E HN 0.755 nan 8.360 nan 0.000 0.414 72 S N 4.774 120.558 115.700 0.140 0.000 2.505 72 S HA 0.347 4.817 4.470 -0.000 0.000 0.276 72 S C 0.301 174.782 174.600 -0.197 0.000 1.274 72 S CA -0.536 57.545 58.200 -0.198 0.000 1.053 72 S CB 0.240 63.339 63.200 -0.168 0.000 0.919 72 S HN 0.460 nan 8.310 nan 0.000 0.490 73 I N 2.773 123.178 120.570 -0.276 0.000 2.312 73 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 73 I C 0.370 176.393 176.117 -0.155 0.000 1.008 73 I CA -0.555 60.670 61.300 -0.126 0.000 1.226 73 I CB 1.209 39.217 38.000 0.012 0.000 1.371 73 I HN 0.593 nan 8.210 nan 0.000 0.468 74 D N 3.436 123.765 120.400 -0.119 0.000 2.123 74 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 74 D C 0.331 176.557 176.300 -0.123 0.000 0.976 74 D CA 1.479 55.403 54.000 -0.128 0.000 0.831 74 D CB 0.251 40.983 40.800 -0.113 0.000 0.974 74 D HN 0.422 nan 8.370 nan 0.000 0.469 75 N N 0.005 118.637 118.700 -0.113 0.000 2.765 75 N HA 0.117 4.857 4.740 -0.000 0.000 0.277 75 N C -2.178 173.313 175.510 -0.031 0.000 1.750 75 N CA -0.820 52.166 53.050 -0.108 0.000 0.827 75 N CB 1.843 40.115 38.487 -0.358 0.000 1.200 75 N HN 0.107 nan 8.380 nan 0.000 0.494 76 P HA -0.129 nan 4.420 nan 0.000 0.217 76 P C 1.674 178.639 177.300 -0.559 0.000 1.150 76 P CA 0.442 63.370 63.100 -0.287 0.000 0.832 76 P CB 0.803 32.397 31.700 -0.177 0.000 0.787 77 L N -0.509 120.551 121.223 -0.272 0.000 2.056 77 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 77 L C 2.562 179.307 176.870 -0.209 0.000 1.078 77 L CA 2.030 56.700 54.840 -0.284 0.000 0.749 77 L CB -1.431 40.526 42.059 -0.170 0.000 0.901 77 L HN -0.046 nan 8.230 nan 0.000 0.433 78 H N -1.176 117.814 119.070 -0.134 0.000 2.319 78 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 78 H C 2.175 177.399 175.328 -0.174 0.000 1.092 78 H CA 1.624 57.640 56.048 -0.052 0.000 1.302 78 H CB -0.141 29.616 29.762 -0.008 0.000 1.373 78 H HN 0.288 nan 8.280 nan 0.000 0.497 79 E N 0.486 120.651 120.200 -0.059 0.000 2.051 79 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 79 E C 2.373 178.960 176.600 -0.021 0.000 0.991 79 E CA 1.176 57.548 56.400 -0.048 0.000 0.799 79 E CB -0.427 29.324 29.700 0.085 0.000 0.748 79 E HN 0.450 nan 8.360 nan 0.000 0.449 80 A N 0.734 123.435 122.820 -0.198 0.000 1.883 80 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 80 A C 2.420 179.942 177.584 -0.103 0.000 1.186 80 A CA 2.411 54.393 52.037 -0.092 0.000 0.624 80 A CB -1.130 17.642 19.000 -0.379 0.000 0.822 80 A HN 0.349 nan 8.150 nan 0.000 0.444 81 A N -0.106 122.629 122.820 -0.140 0.000 1.851 81 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 81 A C 2.096 179.608 177.584 -0.120 0.000 1.195 81 A CA 2.014 53.979 52.037 -0.119 0.000 0.622 81 A CB -0.617 18.375 19.000 -0.014 0.000 0.831 81 A HN 0.549 nan 8.150 nan 0.000 0.444 82 K N -0.781 119.587 120.400 -0.054 0.000 2.127 82 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 82 K C 1.909 178.509 176.600 0.001 0.000 1.047 82 K CA 1.827 58.097 56.287 -0.029 0.000 0.927 82 K CB -0.191 32.173 32.500 -0.227 0.000 0.716 82 K HN 0.428 nan 8.250 nan 0.000 0.450 83 R N -0.728 119.740 120.500 -0.053 0.000 2.334 83 R HA 0.074 4.414 4.340 -0.000 0.000 0.216 83 R C 0.760 177.015 176.300 -0.075 0.000 0.905 83 R CA 0.439 56.531 56.100 -0.013 0.000 1.064 83 R CB 0.722 31.043 30.300 0.034 0.000 1.046 83 R HN 0.332 nan 8.270 nan 0.000 0.508 84 G N 1.896 110.496 108.800 -0.333 0.000 2.176 84 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 84 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 84 G C -0.350 174.449 174.900 -0.167 0.000 1.024 84 G CA 0.021 44.841 45.100 -0.467 0.000 0.755 84 G HN 0.320 nan 8.290 nan 0.000 0.507 85 N N 0.379 119.027 118.700 -0.087 0.000 2.719 85 N HA 0.332 5.072 4.740 -0.000 0.000 0.243 85 N C 1.512 177.041 175.510 0.031 0.000 1.104 85 N CA -0.447 52.626 53.050 0.039 0.000 0.981 85 N CB 0.589 39.188 38.487 0.186 0.000 1.290 85 N HN 0.228 nan 8.380 nan 0.000 0.513 86 L N 2.498 123.723 121.223 0.002 0.000 2.046 86 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 86 L C 1.905 178.799 176.870 0.039 0.000 1.077 86 L CA 1.714 56.552 54.840 -0.004 0.000 0.747 86 L CB -0.684 41.371 42.059 -0.008 0.000 0.896 86 L HN 0.380 nan 8.230 nan 0.000 0.432 87 S N -1.339 114.408 115.700 0.078 0.000 2.359 87 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 87 S C 1.541 176.254 174.600 0.189 0.000 1.035 87 S CA 1.573 59.837 58.200 0.107 0.000 1.018 87 S CB -0.724 62.536 63.200 0.100 0.000 0.876 87 S HN 0.716 nan 8.310 nan 0.000 0.448 88 W N 2.094 123.398 121.300 0.008 0.000 2.388 88 W HA 0.067 4.727 4.660 0.000 0.000 0.294 88 W C 1.884 178.422 176.519 0.032 0.000 1.212 88 W CA 0.365 57.732 57.345 0.036 0.000 1.271 88 W CB -0.962 28.516 29.460 0.030 0.000 1.126 88 W HN 0.270 nan 8.180 nan 0.000 0.535 89 L N 1.367 122.572 121.223 -0.030 0.000 2.012 89 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 89 L C 2.880 179.689 176.870 -0.102 0.000 1.073 89 L CA 2.723 57.457 54.840 -0.177 0.000 0.748 89 L CB -0.888 41.091 42.059 -0.133 0.000 0.891 89 L HN 0.019 nan 8.230 nan 0.000 0.431 90 R N -0.376 120.107 120.500 -0.027 0.000 2.091 90 R HA -0.250 4.090 4.340 -0.000 0.000 0.238 90 R C 2.293 178.579 176.300 -0.024 0.000 1.136 90 R CA 2.028 58.117 56.100 -0.019 0.000 0.959 90 R CB -0.415 29.888 30.300 0.005 0.000 0.856 90 R HN 0.590 nan 8.270 nan 0.000 0.437 91 E N -0.330 119.887 120.200 0.029 0.000 2.072 91 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 91 E C 1.781 178.299 176.600 -0.136 0.000 0.985 91 E CA 1.433 57.839 56.400 0.009 0.000 0.801 91 E CB -0.046 29.780 29.700 0.210 0.000 0.750 91 E HN 0.489 nan 8.360 nan 0.000 0.452 92 C N 0.536 119.783 119.300 -0.089 0.000 2.432 92 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 92 C C 2.617 177.524 174.990 -0.137 0.000 1.249 92 C CA 0.550 59.497 59.018 -0.118 0.000 1.725 92 C CB -1.017 26.595 27.740 -0.214 0.000 2.028 92 C HN 0.474 nan 8.230 nan 0.000 0.477 93 L N 0.677 121.830 121.223 -0.117 0.000 2.046 93 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 93 L C 2.284 179.101 176.870 -0.088 0.000 1.077 93 L CA 1.521 56.309 54.840 -0.087 0.000 0.747 93 L CB -0.872 41.147 42.059 -0.067 0.000 0.896 93 L HN 0.336 nan 8.230 nan 0.000 0.432 94 D N -0.016 120.323 120.400 -0.103 0.000 2.178 94 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 94 D C 1.387 177.604 176.300 -0.138 0.000 0.980 94 D CA 1.047 54.986 54.000 -0.101 0.000 0.842 94 D CB -0.264 40.482 40.800 -0.090 0.000 0.948 94 D HN 0.337 nan 8.370 nan 0.000 0.472 95 N N 0.086 118.649 118.700 -0.229 0.000 2.322 95 N HA 0.027 4.767 4.740 -0.000 0.000 0.216 95 N C 0.591 176.035 175.510 -0.111 0.000 1.144 95 N CA 0.497 53.397 53.050 -0.251 0.000 0.830 95 N CB 0.528 38.635 38.487 -0.634 0.000 1.034 95 N HN 0.152 nan 8.380 nan 0.000 0.484 96 R N -0.705 119.749 120.500 -0.077 0.000 3.651 96 R HA -0.148 4.192 4.340 -0.000 0.000 0.292 96 R C -0.027 176.266 176.300 -0.013 0.000 1.161 96 R CA 0.962 57.041 56.100 -0.034 0.000 0.787 96 R CB -3.044 27.244 30.300 -0.020 0.000 1.249 96 R HN 0.064 nan 8.270 nan 0.000 0.476 97 V N 0.426 120.332 119.914 -0.014 0.000 2.585 97 V HA 0.525 4.645 4.120 -0.000 0.000 0.296 97 V C 1.804 177.892 176.094 -0.010 0.000 1.035 97 V CA 0.092 62.395 62.300 0.005 0.000 1.084 97 V CB 1.383 33.211 31.823 0.008 0.000 0.953 97 V HN 0.972 nan 8.190 nan 0.000 0.483 98 G N 3.189 111.990 108.800 0.002 0.000 2.343 98 G HA2 0.292 4.252 3.960 -0.000 0.000 0.254 98 G HA3 0.292 4.252 3.960 -0.000 0.000 0.254 98 G C 1.030 175.930 174.900 0.001 0.000 1.277 98 G CA 0.114 45.216 45.100 0.004 0.000 0.909 98 G HN 1.013 nan 8.290 nan 0.000 0.502 99 V N 0.567 120.477 119.914 -0.007 0.000 2.759 99 V HA -0.087 4.033 4.120 -0.000 0.000 0.256 99 V C 1.388 177.479 176.094 -0.006 0.000 1.080 99 V CA 1.391 63.681 62.300 -0.016 0.000 1.101 99 V CB -0.328 31.491 31.823 -0.005 0.000 0.698 99 V HN 0.566 nan 8.190 nan 0.000 0.477 100 N N 1.179 119.889 118.700 0.016 0.000 2.214 100 N HA 0.234 4.974 4.740 -0.000 0.000 0.214 100 N C 0.979 176.524 175.510 0.057 0.000 1.132 100 N CA 0.644 53.712 53.050 0.029 0.000 0.856 100 N CB 0.730 39.230 38.487 0.023 0.000 1.020 100 N HN 0.601 nan 8.380 nan 0.000 0.509 101 G N 0.911 109.763 108.800 0.087 0.000 2.353 101 G HA2 0.279 4.239 3.960 -0.000 0.000 0.239 101 G HA3 0.279 4.239 3.960 -0.000 0.000 0.239 101 G C -0.040 175.000 174.900 0.233 0.000 1.295 101 G CA -0.063 45.119 45.100 0.137 0.000 0.884 101 G HN 0.170 nan 8.290 nan 0.000 0.537 102 L N 2.239 123.536 121.223 0.123 0.000 2.309 102 L HA 0.349 4.689 4.340 -0.000 0.000 0.282 102 L C 0.335 177.191 176.870 -0.022 0.000 1.036 102 L CA -1.236 53.671 54.840 0.111 0.000 0.806 102 L CB 1.581 43.658 42.059 0.030 0.000 1.220 102 L HN 0.693 nan 8.230 nan 0.000 0.429 103 D N 2.219 122.580 120.400 -0.065 0.000 2.440 103 D HA 0.006 4.646 4.640 -0.000 0.000 0.269 103 D C 0.858 177.110 176.300 -0.080 0.000 1.249 103 D CA -0.540 53.338 54.000 -0.203 0.000 1.055 103 D CB 0.484 41.169 40.800 -0.192 0.000 1.104 103 D HN 0.556 nan 8.370 nan 0.000 0.561 104 K N -1.071 119.288 120.400 -0.068 0.000 2.442 104 K HA -0.026 4.294 4.320 -0.000 0.000 0.198 104 K C 1.013 177.593 176.600 -0.032 0.000 1.042 104 K CA 1.073 57.333 56.287 -0.046 0.000 0.958 104 K CB -0.208 32.267 32.500 -0.042 0.000 0.766 104 K HN 0.340 nan 8.250 nan 0.000 0.474 105 A N 0.556 123.365 122.820 -0.017 0.000 2.430 105 A HA 0.389 4.709 4.320 -0.000 0.000 0.243 105 A C 1.257 178.776 177.584 -0.109 0.000 1.254 105 A CA 0.294 52.303 52.037 -0.047 0.000 0.914 105 A CB 0.087 19.079 19.000 -0.013 0.000 0.998 105 A HN 0.513 nan 8.150 nan 0.000 0.515 106 G N -0.463 108.289 108.800 -0.081 0.000 2.159 106 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.256 106 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.256 106 G C 0.315 175.135 174.900 -0.134 0.000 0.977 106 G CA 0.412 45.455 45.100 -0.096 0.000 0.652 106 G HN 0.690 nan 8.290 nan 0.000 0.531 107 S N 0.508 116.117 115.700 -0.151 0.000 2.616 107 S HA 0.714 5.184 4.470 -0.000 0.000 0.277 107 S C 0.704 175.360 174.600 0.093 0.000 1.234 107 S CA 0.170 58.208 58.200 -0.269 0.000 1.028 107 S CB 1.644 64.429 63.200 -0.692 0.000 0.988 107 S HN 1.032 nan 8.310 nan 0.000 0.522 108 T N -0.834 113.746 114.554 0.043 0.000 2.912 108 T HA 0.633 4.983 4.350 -0.000 0.000 0.280 108 T C 1.396 176.046 174.700 -0.083 0.000 0.989 108 T CA -0.407 61.725 62.100 0.054 0.000 0.995 108 T CB 0.926 69.809 68.868 0.024 0.000 1.077 108 T HN 0.510 nan 8.240 nan 0.000 0.531 109 A N 0.391 122.968 122.820 -0.405 0.000 1.908 109 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 109 A C 2.159 179.726 177.584 -0.029 0.000 1.181 109 A CA 1.695 53.558 52.037 -0.289 0.000 0.627 109 A CB -1.141 17.657 19.000 -0.338 0.000 0.818 109 A HN 0.841 nan 8.150 nan 0.000 0.445 110 L N -1.522 119.688 121.223 -0.022 0.000 2.042 110 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 110 L C 2.315 179.203 176.870 0.030 0.000 1.076 110 L CA 2.514 57.365 54.840 0.017 0.000 0.749 110 L CB -0.827 41.272 42.059 0.067 0.000 0.893 110 L HN 0.549 nan 8.230 nan 0.000 0.432 111 Y N -1.151 119.092 120.300 -0.095 0.000 2.128 111 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 111 Y C 2.061 177.851 175.900 -0.182 0.000 1.154 111 Y CA 2.141 60.123 58.100 -0.196 0.000 1.149 111 Y CB -0.713 37.514 38.460 -0.388 0.000 0.976 111 Y HN 0.251 nan 8.280 nan 0.000 0.505 112 W N -0.126 121.243 121.300 0.115 0.000 2.363 112 W HA -0.142 4.519 4.660 0.000 0.000 0.296 112 W C 2.675 179.225 176.519 0.051 0.000 1.212 112 W CA 1.257 58.633 57.345 0.053 0.000 1.260 112 W CB -0.523 28.988 29.460 0.086 0.000 1.131 112 W HN 0.167 nan 8.180 nan 0.000 0.530 113 A N -0.754 122.197 122.820 0.218 0.000 1.930 113 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 113 A C 1.831 179.451 177.584 0.059 0.000 1.175 113 A CA 1.685 53.819 52.037 0.162 0.000 0.627 113 A CB -1.258 17.758 19.000 0.027 0.000 0.815 113 A HN 0.358 nan 8.150 nan 0.000 0.443 114 C N -1.682 117.599 119.300 -0.032 0.000 2.446 114 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 114 C C 2.597 177.565 174.990 -0.037 0.000 1.275 114 C CA 1.147 60.117 59.018 -0.079 0.000 1.727 114 C CB -1.572 26.124 27.740 -0.074 0.000 2.010 114 C HN 0.858 nan 8.230 nan 0.000 0.486 115 H N 0.499 119.455 119.070 -0.191 0.000 2.457 115 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 115 H C 2.032 177.454 175.328 0.157 0.000 1.092 115 H CA 1.720 57.712 56.048 -0.093 0.000 1.309 115 H CB -0.191 29.378 29.762 -0.323 0.000 1.382 115 H HN 0.432 nan 8.280 nan 0.000 0.535 116 G N -1.664 107.224 108.800 0.146 0.000 3.159 116 G HA2 0.243 4.203 3.960 -0.000 0.000 0.232 116 G HA3 0.243 4.203 3.960 -0.000 0.000 0.232 116 G C 0.992 175.451 174.900 -0.734 0.000 1.116 116 G CA 0.116 45.178 45.100 -0.064 0.000 0.767 116 G HN 0.699 nan 8.290 nan 0.000 0.547 117 G N 0.307 108.521 108.800 -0.976 0.000 2.176 117 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 117 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 117 G C -0.057 174.378 174.900 -0.775 0.000 1.024 117 G CA 0.186 44.399 45.100 -1.479 0.000 0.755 117 G HN 0.711 nan 8.290 nan 0.000 0.507 118 H N -0.166 118.718 119.070 -0.310 0.000 3.008 118 H HA 0.379 4.935 4.556 -0.000 0.000 0.268 118 H C 1.399 176.617 175.328 -0.185 0.000 1.323 118 H CA 0.358 56.294 56.048 -0.187 0.000 1.401 118 H CB 1.169 30.864 29.762 -0.113 0.000 1.556 118 H HN 0.312 nan 8.280 nan 0.000 0.502 119 K N 2.201 122.546 120.400 -0.091 0.000 2.063 119 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 119 K C 0.841 177.386 176.600 -0.093 0.000 1.048 119 K CA 1.652 57.877 56.287 -0.104 0.000 0.928 119 K CB 0.233 32.686 32.500 -0.078 0.000 0.713 119 K HN 0.536 nan 8.250 nan 0.000 0.442 120 D N 0.794 121.165 120.400 -0.048 0.000 2.092 120 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 120 D C 1.911 178.166 176.300 -0.075 0.000 0.994 120 D CA 1.269 55.241 54.000 -0.047 0.000 0.828 120 D CB -0.211 40.578 40.800 -0.019 0.000 0.963 120 D HN 0.279 nan 8.370 nan 0.000 0.450 121 I N 0.377 120.908 120.570 -0.065 0.000 2.226 121 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 121 I C 2.399 178.421 176.117 -0.158 0.000 1.100 121 I CA 0.591 61.834 61.300 -0.094 0.000 1.374 121 I CB -0.218 37.727 38.000 -0.091 0.000 1.057 121 I HN -0.089 nan 8.210 nan 0.000 0.413 122 V N 0.467 120.250 119.914 -0.219 0.000 2.261 122 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 122 V C 1.414 177.123 176.094 -0.641 0.000 1.047 122 V CA 1.467 63.495 62.300 -0.454 0.000 1.015 122 V CB -0.582 30.961 31.823 -0.466 0.000 0.642 122 V HN 0.413 nan 8.190 nan 0.000 0.446 126 F N 1.785 121.728 119.950 -0.011 0.000 2.269 126 F HA -0.119 4.408 4.527 0.000 0.000 0.301 126 F C 2.701 178.496 175.800 -0.008 0.000 1.082 126 F CA 1.898 59.894 58.000 -0.008 0.000 1.360 126 F CB -1.084 37.914 39.000 -0.004 0.000 1.041 126 F HN 0.223 nan 8.300 nan 0.000 0.512 127 T N -2.378 112.283 114.554 0.179 0.000 3.160 127 T HA -0.019 4.331 4.350 -0.000 0.000 0.257 127 T C 0.742 175.477 174.700 0.059 0.000 1.147 127 T CA 0.116 62.271 62.100 0.092 0.000 1.064 127 T CB -0.133 68.771 68.868 0.059 0.000 0.949 127 T HN -0.059 nan 8.240 nan 0.000 0.526 128 Q N 2.434 122.274 119.800 0.066 0.000 2.235 128 Q HA 0.421 4.761 4.340 -0.000 0.000 0.250 128 Q C -2.621 173.397 176.000 0.029 0.000 0.909 128 Q CA -2.550 53.275 55.803 0.037 0.000 0.910 128 Q CB 1.165 29.921 28.738 0.030 0.000 1.223 128 Q HN 0.266 nan 8.270 nan 0.000 0.432 129 P HA 0.111 nan 4.420 nan 0.000 0.271 129 P C -0.228 177.077 177.300 0.008 0.000 1.218 129 P CA -0.064 63.040 63.100 0.007 0.000 0.780 129 P CB 0.516 32.217 31.700 0.002 0.000 0.901 130 N N -0.986 117.716 118.700 0.003 0.000 2.828 130 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 130 N C 0.002 175.518 175.510 0.010 0.000 1.044 130 N CA 0.472 53.524 53.050 0.003 0.000 0.851 130 N CB -1.880 36.609 38.487 0.003 0.000 1.136 130 N HN 0.426 nan 8.380 nan 0.000 0.572 131 I N 1.868 122.449 120.570 0.020 0.000 2.662 131 I HA -0.046 4.124 4.170 -0.000 0.000 0.285 131 I C 0.740 176.876 176.117 0.032 0.000 1.161 131 I CA 0.081 61.406 61.300 0.041 0.000 1.415 131 I CB 0.411 38.465 38.000 0.089 0.000 1.385 131 I HN 0.017 nan 8.210 nan 0.000 0.552 132 E N 6.915 127.137 120.200 0.036 0.000 2.105 132 E HA 0.187 4.537 4.350 -0.000 0.000 0.285 132 E C 0.239 176.871 176.600 0.052 0.000 1.055 132 E CA 0.080 56.498 56.400 0.031 0.000 0.843 132 E CB 0.602 30.317 29.700 0.025 0.000 1.067 132 E HN 0.701 nan 8.360 nan 0.000 0.398 133 L N 3.540 124.788 121.223 0.042 0.000 2.341 133 L HA 0.055 4.395 4.340 -0.000 0.000 0.214 133 L C 0.713 177.626 176.870 0.072 0.000 1.115 133 L CA 0.364 55.243 54.840 0.065 0.000 0.820 133 L CB -0.046 42.023 42.059 0.017 0.000 0.944 133 L HN 0.466 nan 8.230 nan 0.000 0.452 134 N N -0.372 118.359 118.700 0.051 0.000 2.187 134 N HA 0.020 4.760 4.740 -0.000 0.000 0.212 134 N C 0.375 175.913 175.510 0.048 0.000 1.152 134 N CA -0.053 53.031 53.050 0.056 0.000 0.872 134 N CB 0.427 38.937 38.487 0.038 0.000 1.025 134 N HN 0.196 nan 8.380 nan 0.000 0.514 135 Q N 1.593 121.418 119.800 0.041 0.000 2.286 135 Q HA 0.033 4.373 4.340 -0.000 0.000 0.290 135 Q C -0.491 175.510 176.000 0.001 0.000 1.049 135 Q CA 0.756 56.569 55.803 0.016 0.000 0.923 135 Q CB 0.445 29.191 28.738 0.012 0.000 1.183 135 Q HN 0.164 nan 8.270 nan 0.000 0.383 136 Q N 2.661 122.442 119.800 -0.031 0.000 2.274 136 Q HA 0.329 4.669 4.340 -0.000 0.000 0.260 136 Q C -0.525 175.400 176.000 -0.125 0.000 0.974 136 Q CA -0.998 54.760 55.803 -0.075 0.000 0.876 136 Q CB 1.214 29.912 28.738 -0.066 0.000 1.297 136 Q HN 0.807 nan 8.270 nan 0.000 0.446 137 N N 0.506 119.081 118.700 -0.208 0.000 2.448 137 N HA 0.108 4.848 4.740 -0.000 0.000 0.274 137 N C 0.240 175.640 175.510 -0.183 0.000 1.239 137 N CA -0.420 52.484 53.050 -0.243 0.000 0.982 137 N CB 0.587 38.812 38.487 -0.435 0.000 1.199 137 N HN 0.350 nan 8.380 nan 0.000 0.576 138 K N -0.690 119.614 120.400 -0.160 0.000 2.173 138 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 138 K C 1.197 177.727 176.600 -0.117 0.000 1.046 138 K CA 1.310 57.527 56.287 -0.116 0.000 0.929 138 K CB -0.481 31.963 32.500 -0.094 0.000 0.720 138 K HN 0.456 nan 8.250 nan 0.000 0.453 139 L N -0.504 120.629 121.223 -0.150 0.000 2.591 139 L HA 0.106 4.446 4.340 -0.000 0.000 0.228 139 L C 1.142 177.916 176.870 -0.159 0.000 1.133 139 L CA 0.312 55.068 54.840 -0.140 0.000 0.880 139 L CB -0.031 41.939 42.059 -0.148 0.000 1.033 139 L HN 0.443 nan 8.230 nan 0.000 0.450 140 G N -0.225 108.470 108.800 -0.174 0.000 2.159 140 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.256 140 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.256 140 G C -0.095 174.621 174.900 -0.305 0.000 0.977 140 G CA -0.168 44.821 45.100 -0.185 0.000 0.652 140 G HN 0.325 nan 8.290 nan 0.000 0.531 141 D N 1.384 121.591 120.400 -0.321 0.000 2.304 141 D HA 0.506 5.145 4.640 -0.000 0.000 0.250 141 D C 1.215 177.451 176.300 -0.108 0.000 1.107 141 D CA 0.897 54.679 54.000 -0.363 0.000 0.885 141 D CB 1.361 42.073 40.800 -0.146 0.000 1.192 141 D HN 0.438 nan 8.370 nan 0.000 0.436 142 T N -1.835 112.800 114.554 0.135 0.000 2.881 142 T HA 0.498 4.848 4.350 -0.000 0.000 0.278 142 T C 1.436 176.353 174.700 0.362 0.000 0.982 142 T CA -0.440 61.824 62.100 0.273 0.000 0.989 142 T CB 1.521 70.578 68.868 0.315 0.000 1.058 142 T HN 0.236 nan 8.240 nan 0.000 0.529 143 A N 0.640 123.634 122.820 0.289 0.000 1.927 143 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 143 A C 2.137 179.785 177.584 0.106 0.000 1.185 143 A CA 1.962 54.087 52.037 0.147 0.000 0.639 143 A CB -1.134 17.937 19.000 0.117 0.000 0.820 143 A HN 0.828 nan 8.150 nan 0.000 0.451 144 L N -1.174 120.139 121.223 0.150 0.000 2.141 144 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 144 L C 2.163 179.080 176.870 0.078 0.000 1.094 144 L CA 2.265 57.163 54.840 0.096 0.000 0.763 144 L CB -0.782 41.312 42.059 0.059 0.000 0.908 144 L HN 0.539 nan 8.230 nan 0.000 0.437 145 H N -0.638 118.494 119.070 0.104 0.000 2.290 145 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 145 H C 2.223 177.628 175.328 0.128 0.000 1.087 145 H CA 1.980 58.098 56.048 0.118 0.000 1.291 145 H CB -0.417 29.415 29.762 0.116 0.000 1.369 145 H HN 0.475 nan 8.280 nan 0.000 0.492 146 A N 0.773 123.718 122.820 0.208 0.000 1.883 146 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 146 A C 2.544 180.196 177.584 0.114 0.000 1.186 146 A CA 1.851 53.935 52.037 0.079 0.000 0.624 146 A CB -1.210 17.626 19.000 -0.275 0.000 0.822 146 A HN 0.495 nan 8.150 nan 0.000 0.444 147 A N -0.401 122.483 122.820 0.106 0.000 1.933 147 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 147 A C 2.460 180.104 177.584 0.099 0.000 1.175 147 A CA 2.053 54.196 52.037 0.176 0.000 0.628 147 A CB -0.868 18.222 19.000 0.150 0.000 0.814 147 A HN 1.019 nan 8.150 nan 0.000 0.444 148 A N -1.693 121.174 122.820 0.078 0.000 1.872 148 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 148 A C 1.976 179.563 177.584 0.004 0.000 1.187 148 A CA 1.351 53.399 52.037 0.018 0.000 0.614 148 A CB -0.906 18.098 19.000 0.005 0.000 0.826 148 A HN 0.770 nan 8.150 nan 0.000 0.442 149 W N 1.127 122.374 121.300 -0.088 0.000 2.335 149 W HA -0.164 4.496 4.660 -0.000 0.000 0.311 149 W C 1.674 178.082 176.519 -0.184 0.000 1.213 149 W CA 2.156 59.441 57.345 -0.101 0.000 1.274 149 W CB 0.212 29.648 29.460 -0.039 0.000 1.148 149 W HN 0.103 nan 8.180 nan 0.000 0.498 150 K N -0.125 120.306 120.400 0.053 0.000 2.487 150 K HA 0.162 4.482 4.320 -0.000 0.000 0.192 150 K C 1.312 177.502 176.600 -0.684 0.000 1.027 150 K CA 1.039 57.157 56.287 -0.282 0.000 1.054 150 K CB -0.546 31.766 32.500 -0.313 0.000 0.824 150 K HN 0.270 nan 8.250 nan 0.000 0.510 151 G N 1.684 110.202 108.800 -0.471 0.000 2.176 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 151 G C -0.454 174.231 174.900 -0.357 0.000 1.024 151 G CA -0.146 44.721 45.100 -0.389 0.000 0.755 151 G HN 0.393 nan 8.290 nan 0.000 0.507 152 Y N -0.148 120.122 120.300 -0.050 0.000 2.691 152 Y HA 0.491 5.041 4.550 -0.000 0.000 0.338 152 Y C 1.811 177.693 175.900 -0.030 0.000 1.148 152 Y CA -0.209 57.864 58.100 -0.046 0.000 1.430 152 Y CB 0.612 39.040 38.460 -0.053 0.000 1.303 152 Y HN 0.249 nan 8.280 nan 0.000 0.499 153 A N 1.592 124.465 122.820 0.089 0.000 1.940 153 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 153 A C 1.966 179.589 177.584 0.065 0.000 1.176 153 A CA 2.121 54.190 52.037 0.053 0.000 0.631 153 A CB -0.358 18.657 19.000 0.025 0.000 0.814 153 A HN 0.813 nan 8.150 nan 0.000 0.446 154 D N 0.261 120.703 120.400 0.071 0.000 2.144 154 D HA -0.140 4.499 4.640 -0.000 0.000 0.200 154 D C 1.580 177.913 176.300 0.054 0.000 0.978 154 D CA 1.024 55.055 54.000 0.052 0.000 0.833 154 D CB -0.541 40.278 40.800 0.032 0.000 0.961 154 D HN 0.357 nan 8.370 nan 0.000 0.470 155 I N 0.872 121.479 120.570 0.062 0.000 2.315 155 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 155 I C 2.577 178.749 176.117 0.091 0.000 1.117 155 I CA 0.396 61.725 61.300 0.048 0.000 1.404 155 I CB -0.990 37.023 38.000 0.021 0.000 1.071 155 I HN -0.012 nan 8.210 nan 0.000 0.419 156 V N 0.883 120.854 119.914 0.095 0.000 2.295 156 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 156 V C 2.659 178.803 176.094 0.084 0.000 1.049 156 V CA 1.979 64.330 62.300 0.085 0.000 1.024 156 V CB -0.846 31.016 31.823 0.064 0.000 0.648 156 V HN 0.370 nan 8.190 nan 0.000 0.447 157 Q N 0.403 120.247 119.800 0.074 0.000 2.062 157 Q HA -0.232 4.107 4.340 -0.000 0.000 0.209 157 Q C 1.984 178.041 176.000 0.094 0.000 0.996 157 Q CA 2.204 58.048 55.803 0.068 0.000 0.859 157 Q CB -0.661 28.111 28.738 0.056 0.000 0.920 157 Q HN 0.627 nan 8.270 nan 0.000 0.415 158 L N -0.546 120.757 121.223 0.132 0.000 2.093 158 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 158 L C 2.453 179.510 176.870 0.312 0.000 1.085 158 L CA 0.832 55.813 54.840 0.234 0.000 0.755 158 L CB -0.426 41.790 42.059 0.262 0.000 0.904 158 L HN 0.276 nan 8.230 nan 0.000 0.435 159 L N -0.606 120.782 121.223 0.275 0.000 2.017 159 L HA -0.245 4.094 4.340 -0.000 0.000 0.208 159 L C 2.514 179.427 176.870 0.071 0.000 1.073 159 L CA 1.295 56.276 54.840 0.235 0.000 0.745 159 L CB -0.417 41.761 42.059 0.199 0.000 0.894 159 L HN 0.243 nan 8.230 nan 0.000 0.432 160 L N -0.595 120.666 121.223 0.063 0.000 1.994 160 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 160 L C 2.915 179.782 176.870 -0.004 0.000 1.071 160 L CA 1.305 56.160 54.840 0.024 0.000 0.745 160 L CB -0.878 41.199 42.059 0.031 0.000 0.892 160 L HN 0.255 nan 8.230 nan 0.000 0.431 161 A N 0.295 123.120 122.820 0.009 0.000 1.917 161 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 161 A C 2.312 179.854 177.584 -0.070 0.000 1.182 161 A CA 2.324 54.354 52.037 -0.011 0.000 0.633 161 A CB -0.544 18.468 19.000 0.019 0.000 0.819 161 A HN 0.344 nan 8.150 nan 0.000 0.448 162 K N -1.257 119.057 120.400 -0.144 0.000 2.504 162 K HA 0.144 4.464 4.320 -0.000 0.000 0.195 162 K C 0.817 177.287 176.600 -0.216 0.000 1.036 162 K CA 0.871 56.978 56.287 -0.301 0.000 0.984 162 K CB -0.335 31.695 32.500 -0.784 0.000 0.788 162 K HN 0.875 nan 8.250 nan 0.000 0.488 163 G N -0.436 108.290 108.800 -0.123 0.000 2.140 163 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.211 163 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.211 163 G C -0.003 174.862 174.900 -0.058 0.000 1.013 163 G CA -0.108 44.944 45.100 -0.078 0.000 0.705 163 G HN 0.504 nan 8.290 nan 0.000 0.508 164 A N 0.137 122.930 122.820 -0.044 0.000 2.511 164 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 164 A C 0.987 178.574 177.584 0.006 0.000 1.069 164 A CA 0.292 52.326 52.037 -0.004 0.000 0.763 164 A CB 0.218 19.239 19.000 0.034 0.000 1.001 164 A HN 0.594 nan 8.150 nan 0.000 0.498 165 R N 0.965 121.475 120.500 0.016 0.000 2.537 165 R HA 0.203 4.543 4.340 -0.000 0.000 0.280 165 R C 0.965 177.280 176.300 0.024 0.000 1.058 165 R CA 0.860 56.971 56.100 0.020 0.000 1.057 165 R CB 0.361 30.677 30.300 0.027 0.000 0.973 165 R HN 0.876 nan 8.270 nan 0.000 0.438 166 T N -2.849 111.713 114.554 0.014 0.000 3.085 166 T HA 0.007 4.357 4.350 -0.000 0.000 0.264 166 T C 0.616 175.324 174.700 0.013 0.000 1.019 166 T CA -0.153 61.951 62.100 0.006 0.000 0.910 166 T CB 0.142 69.011 68.868 0.002 0.000 1.059 166 T HN 0.641 nan 8.240 nan 0.000 0.542 167 D N 0.860 121.276 120.400 0.026 0.000 2.379 167 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 167 D C 0.589 176.925 176.300 0.061 0.000 1.065 167 D CA -0.362 53.657 54.000 0.032 0.000 0.848 167 D CB -0.137 40.674 40.800 0.019 0.000 0.949 167 D HN 0.379 nan 8.370 nan 0.000 0.509 168 L N 1.060 122.339 121.223 0.092 0.000 2.397 168 L HA 0.313 4.653 4.340 -0.000 0.000 0.271 168 L C 0.696 177.695 176.870 0.215 0.000 1.148 168 L CA -0.202 54.719 54.840 0.134 0.000 0.825 168 L CB 0.858 43.008 42.059 0.151 0.000 1.117 168 L HN -0.286 nan 8.230 nan 0.000 0.456 169 R N 2.060 122.647 120.500 0.146 0.000 2.514 169 R HA 0.283 4.623 4.340 -0.000 0.000 0.301 169 R C -0.430 175.893 176.300 0.039 0.000 0.962 169 R CA -0.877 55.310 56.100 0.145 0.000 0.882 169 R CB 1.517 31.871 30.300 0.091 0.000 1.143 169 R HN 0.662 nan 8.270 nan 0.000 0.452 170 N N 2.251 120.941 118.700 -0.017 0.000 2.322 170 N HA 0.043 4.783 4.740 -0.000 0.000 0.270 170 N C 0.945 176.419 175.510 -0.061 0.000 1.286 170 N CA -0.274 52.686 53.050 -0.150 0.000 0.948 170 N CB 0.417 38.731 38.487 -0.288 0.000 1.164 170 N HN 0.537 nan 8.380 nan 0.000 0.551 171 I N -0.694 119.831 120.570 -0.074 0.000 2.454 171 I HA -0.175 3.995 4.170 -0.000 0.000 0.254 171 I C 0.987 177.094 176.117 -0.016 0.000 1.156 171 I CA 1.382 62.657 61.300 -0.043 0.000 1.433 171 I CB -0.268 37.701 38.000 -0.052 0.000 1.082 171 I HN 0.588 nan 8.210 nan 0.000 0.432 172 E N 0.698 120.895 120.200 -0.006 0.000 2.403 172 E HA -0.004 4.346 4.350 -0.000 0.000 0.188 172 E C 0.048 176.670 176.600 0.036 0.000 1.056 172 E CA -0.078 56.332 56.400 0.018 0.000 0.892 172 E CB 0.190 29.907 29.700 0.028 0.000 1.049 172 E HN 0.223 nan 8.360 nan 0.000 0.465 173 K N 0.508 120.929 120.400 0.035 0.000 3.160 173 K HA -0.213 4.107 4.320 -0.000 0.000 0.280 173 K C -0.696 175.957 176.600 0.089 0.000 1.154 173 K CA 0.705 57.024 56.287 0.053 0.000 0.822 173 K CB -1.102 31.424 32.500 0.043 0.000 1.239 173 K HN 0.072 nan 8.250 nan 0.000 0.489 174 K N 0.903 121.374 120.400 0.119 0.000 2.185 174 K HA 0.426 4.745 4.320 -0.000 0.000 0.269 174 K C 0.261 177.031 176.600 0.282 0.000 0.987 174 K CA -0.674 55.716 56.287 0.172 0.000 0.865 174 K CB 1.258 33.858 32.500 0.166 0.000 1.090 174 K HN 0.015 nan 8.250 nan 0.000 0.450 175 L N 1.584 122.939 121.223 0.220 0.000 2.468 175 L HA 0.161 4.501 4.340 -0.000 0.000 0.254 175 L C 1.680 178.537 176.870 -0.022 0.000 1.171 175 L CA -0.088 54.846 54.840 0.156 0.000 0.809 175 L CB 0.672 42.813 42.059 0.136 0.000 1.155 175 L HN 0.833 nan 8.230 nan 0.000 0.473 176 A N 1.195 123.791 122.820 -0.373 0.000 1.948 176 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 176 A C 2.004 179.554 177.584 -0.057 0.000 1.177 176 A CA 1.761 53.558 52.037 -0.400 0.000 0.636 176 A CB -0.804 17.993 19.000 -0.339 0.000 0.815 176 A HN 0.794 nan 8.150 nan 0.000 0.449 177 F N 1.379 121.275 119.950 -0.089 0.000 2.102 177 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 177 F C 0.748 176.542 175.800 -0.010 0.000 1.105 177 F CA 1.041 59.018 58.000 -0.039 0.000 1.239 177 F CB -0.267 38.716 39.000 -0.028 0.000 0.991 177 F HN 0.176 nan 8.300 nan 0.000 0.474 181 T N -1.545 112.828 114.554 -0.301 0.000 2.964 181 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 181 T C 0.624 175.193 174.700 -0.219 0.000 0.982 181 T CA 0.474 62.413 62.100 -0.268 0.000 0.959 181 T CB -0.255 68.435 68.868 -0.297 0.000 1.141 181 T HN 0.785 nan 8.240 nan 0.000 0.494 182 N N 1.861 120.428 118.700 -0.221 0.000 2.454 182 N HA 0.237 4.977 4.740 -0.000 0.000 0.260 182 N C 1.403 176.836 175.510 -0.128 0.000 1.218 182 N CA 0.663 53.612 53.050 -0.169 0.000 0.904 182 N CB 1.440 39.820 38.487 -0.178 0.000 1.065 182 N HN 0.319 nan 8.380 nan 0.000 0.462 183 A N 4.353 127.116 122.820 -0.094 0.000 1.930 183 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 183 A C 2.111 179.671 177.584 -0.039 0.000 1.175 183 A CA 1.769 53.768 52.037 -0.064 0.000 0.627 183 A CB -0.827 18.144 19.000 -0.047 0.000 0.815 183 A HN 0.830 nan 8.150 nan 0.000 0.443 184 A N -1.273 121.524 122.820 -0.038 0.000 1.969 184 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 184 A C 2.246 179.823 177.584 -0.011 0.000 1.169 184 A CA 1.567 53.594 52.037 -0.017 0.000 0.635 184 A CB -1.032 17.959 19.000 -0.016 0.000 0.810 184 A HN 0.579 nan 8.150 nan 0.000 0.445 185 C N -1.286 117.992 119.300 -0.036 0.000 2.500 185 C HA 0.177 4.637 4.460 -0.000 0.000 0.279 185 C C 3.308 178.289 174.990 -0.016 0.000 1.288 185 C CA 0.532 59.532 59.018 -0.030 0.000 1.710 185 C CB -1.163 26.535 27.740 -0.070 0.000 2.052 185 C HN 0.709 nan 8.230 nan 0.000 0.488 186 A N 0.064 122.846 122.820 -0.064 0.000 1.917 186 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 186 A C 2.326 180.005 177.584 0.158 0.000 1.182 186 A CA 2.476 54.482 52.037 -0.052 0.000 0.633 186 A CB -1.023 17.899 19.000 -0.130 0.000 0.819 186 A HN 0.541 nan 8.150 nan 0.000 0.448 187 S N -0.641 115.112 115.700 0.087 0.000 2.368 187 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 187 S C 1.917 176.569 174.600 0.087 0.000 1.029 187 S CA 1.254 59.508 58.200 0.090 0.000 0.988 187 S CB -0.495 62.731 63.200 0.045 0.000 0.838 187 S HN 0.486 nan 8.310 nan 0.000 0.462 188 L N 0.516 121.781 121.223 0.070 0.000 2.187 188 L HA -0.033 4.307 4.340 -0.000 0.000 0.213 188 L C 1.784 178.703 176.870 0.082 0.000 1.100 188 L CA 1.020 55.897 54.840 0.062 0.000 0.765 188 L CB -0.280 41.809 42.059 0.049 0.000 0.904 188 L HN 0.361 nan 8.230 nan 0.000 0.437 189 L N -0.855 120.460 121.223 0.153 0.000 2.693 189 L HA 0.084 4.424 4.340 -0.000 0.000 0.235 189 L C 0.922 177.884 176.870 0.152 0.000 1.127 189 L CA -0.144 54.812 54.840 0.194 0.000 0.914 189 L CB 0.094 42.314 42.059 0.268 0.000 1.193 189 L HN 0.148 nan 8.230 nan 0.000 0.502 190 K N 1.069 121.524 120.400 0.091 0.000 2.185 190 K HA 0.304 4.624 4.320 -0.000 0.000 0.271 190 K C -0.541 175.963 176.600 -0.160 0.000 1.013 190 K CA -0.641 55.496 56.287 -0.249 0.000 0.943 190 K CB 0.941 33.339 32.500 -0.169 0.000 0.998 190 K HN -0.113 nan 8.250 nan 0.000 0.468 191 K N 1.655 121.924 120.400 -0.217 0.000 2.412 191 K HA 0.064 4.384 4.320 -0.000 0.000 0.281 191 K C 0.402 176.950 176.600 -0.087 0.000 1.027 191 K CA -0.091 56.119 56.287 -0.127 0.000 0.989 191 K CB 0.469 32.890 32.500 -0.131 0.000 0.935 191 K HN 0.680 nan 8.250 nan 0.000 0.475 192 K N 2.833 123.200 120.400 -0.055 0.000 2.397 192 K HA -0.058 4.262 4.320 -0.000 0.000 0.265 192 K C 0.265 176.840 176.600 -0.041 0.000 0.982 192 K CA 0.508 56.772 56.287 -0.038 0.000 0.931 192 K CB -0.082 32.402 32.500 -0.026 0.000 0.943 192 K HN 0.659 nan 8.250 nan 0.000 0.501 193 Q N 0.000 119.781 119.800 -0.032 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 193 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481