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 2h7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 Q N 0.963 120.781 119.800 0.030 0.000 2.337 2 Q HA 0.629 4.969 4.340 0.000 0.000 0.270 2 Q C -0.605 175.420 176.000 0.042 0.000 1.002 2 Q CA 0.165 55.990 55.803 0.035 0.000 0.888 2 Q CB 1.446 30.207 28.738 0.039 0.000 1.222 2 Q HN 0.715 nan 8.270 nan 0.000 0.400 3 A N 3.700 126.547 122.820 0.046 0.000 2.350 3 A HA 0.731 5.051 4.320 0.000 0.000 0.324 3 A C -0.686 176.938 177.584 0.066 0.000 1.118 3 A CA -0.647 51.424 52.037 0.058 0.000 0.783 3 A CB 0.991 20.025 19.000 0.057 0.000 1.236 3 A HN 0.716 nan 8.150 nan 0.000 0.457 4 I N 1.736 122.357 120.570 0.086 0.000 2.478 4 I HA 0.319 4.489 4.170 0.000 0.000 0.287 4 I C -0.268 175.920 176.117 0.118 0.000 1.042 4 I CA -0.461 60.893 61.300 0.090 0.000 1.067 4 I CB 2.161 40.220 38.000 0.098 0.000 1.233 4 I HN 0.713 nan 8.210 nan 0.000 0.431 5 K N 5.944 126.392 120.400 0.080 0.000 2.263 5 K HA 0.418 4.738 4.320 0.000 0.000 0.272 5 K C -1.189 175.440 176.600 0.049 0.000 1.033 5 K CA -0.348 55.974 56.287 0.059 0.000 0.884 5 K CB 1.343 33.783 32.500 -0.099 0.000 1.107 5 K HN 0.663 nan 8.250 nan 0.000 0.460 6 C N 6.066 125.454 119.300 0.147 0.000 2.291 6 C HA 0.469 4.930 4.460 0.000 0.000 0.322 6 C C -0.547 174.558 174.990 0.191 0.000 1.205 6 C CA -0.550 58.566 59.018 0.162 0.000 1.495 6 C CB -0.189 27.693 27.740 0.238 0.000 2.127 6 C HN 0.611 nan 8.230 nan 0.000 0.452 7 V N 6.853 126.828 119.914 0.103 0.000 2.509 7 V HA 0.456 4.576 4.120 0.000 0.000 0.284 7 V C 0.080 176.247 176.094 0.122 0.000 1.047 7 V CA -0.234 62.141 62.300 0.124 0.000 0.952 7 V CB 1.718 33.569 31.823 0.047 0.000 0.988 7 V HN 0.675 nan 8.190 nan 0.000 0.469 8 V N 5.767 125.750 119.914 0.115 0.000 2.417 8 V HA 0.679 4.800 4.120 0.000 0.000 0.291 8 V C -0.073 176.000 176.094 -0.035 0.000 1.024 8 V CA -0.402 61.922 62.300 0.040 0.000 0.861 8 V CB 1.575 33.426 31.823 0.048 0.000 0.985 8 V HN 0.776 nan 8.190 nan 0.000 0.436 9 V N 1.726 121.569 119.914 -0.119 0.000 3.141 9 V HA 1.168 5.288 4.120 0.000 0.000 0.312 9 V C -0.067 175.609 176.094 -0.696 0.000 1.157 9 V CA -0.068 62.025 62.300 -0.345 0.000 1.041 9 V CB 1.773 33.487 31.823 -0.181 0.000 1.071 9 V HN 1.631 nan 8.190 nan 0.000 0.441 10 G N 0.506 108.420 108.800 -1.477 0.000 2.345 10 G HA2 0.317 4.277 3.960 0.000 0.000 0.310 10 G HA3 0.317 4.277 3.960 0.000 0.000 0.310 10 G C -1.676 172.802 174.900 -0.704 0.000 1.476 10 G CA -0.515 43.792 45.100 -1.321 0.000 0.978 10 G HN 0.978 nan 8.290 nan 0.000 0.656 11 D N -0.223 120.123 120.400 -0.089 0.000 2.362 11 D HA 0.454 5.094 4.640 0.000 0.000 0.238 11 D C 1.361 177.711 176.300 0.083 0.000 1.212 11 D CA 1.208 55.358 54.000 0.250 0.000 0.902 11 D CB 0.524 41.502 40.800 0.297 0.000 1.180 11 D HN 0.765 nan 8.370 nan 0.000 0.445 12 G N -0.740 108.131 108.800 0.119 0.000 2.491 12 G HA2 0.361 4.321 3.960 0.000 0.000 0.238 12 G HA3 0.361 4.321 3.960 0.000 0.000 0.238 12 G C 0.681 175.604 174.900 0.038 0.000 1.277 12 G CA 0.199 45.330 45.100 0.051 0.000 0.851 12 G HN 0.882 nan 8.290 nan 0.000 0.573 13 A N -0.119 122.702 122.820 0.002 0.000 2.979 13 A HA -0.219 4.101 4.320 0.000 0.000 0.260 13 A C 1.917 179.508 177.584 0.011 0.000 1.282 13 A CA 2.248 54.288 52.037 0.005 0.000 0.971 13 A CB -2.255 16.761 19.000 0.027 0.000 1.124 13 A HN 2.190 nan 8.150 nan 0.000 0.826 14 V N -3.774 116.140 119.914 0.001 0.000 2.719 14 V HA 0.478 4.598 4.120 0.000 0.000 0.252 14 V C 1.862 177.938 176.094 -0.029 0.000 1.065 14 V CA 1.574 63.874 62.300 0.001 0.000 1.086 14 V CB -0.269 31.554 31.823 0.000 0.000 0.700 14 V HN 2.530 nan 8.190 nan 0.000 0.467 15 G N 0.174 108.944 108.800 -0.049 0.000 2.247 15 G HA2 -0.143 3.817 3.960 0.000 0.000 0.111 15 G HA3 -0.143 3.817 3.960 0.000 0.000 0.111 15 G C 0.316 175.165 174.900 -0.085 0.000 1.045 15 G CA 0.165 45.231 45.100 -0.057 0.000 0.715 15 G HN 0.471 nan 8.290 nan 0.000 0.485 16 K N -0.489 119.851 120.400 -0.100 0.000 2.062 16 K HA 0.015 4.335 4.320 0.000 0.000 0.205 16 K C 2.466 178.989 176.600 -0.128 0.000 1.051 16 K CA 1.653 57.877 56.287 -0.104 0.000 0.941 16 K CB -0.098 32.339 32.500 -0.105 0.000 0.719 16 K HN 0.257 nan 8.250 nan 0.000 0.440 17 T N 0.711 115.180 114.554 -0.142 0.000 2.904 17 T HA -0.111 4.239 4.350 0.000 0.000 0.267 17 T C 2.020 176.558 174.700 -0.271 0.000 1.059 17 T CA 0.870 62.862 62.100 -0.180 0.000 1.137 17 T CB -0.273 68.512 68.868 -0.138 0.000 0.879 17 T HN 0.283 nan 8.240 nan 0.000 0.467 18 C N 0.906 120.058 119.300 -0.247 0.000 2.435 18 C HA 0.126 4.586 4.460 0.000 0.000 0.279 18 C C 2.553 177.424 174.990 -0.197 0.000 1.321 18 C CA -0.049 58.789 59.018 -0.300 0.000 1.752 18 C CB -1.227 26.320 27.740 -0.323 0.000 1.959 18 C HN 0.452 nan 8.230 nan 0.000 0.500 19 L N 0.451 121.594 121.223 -0.134 0.000 2.056 19 L HA -0.059 4.281 4.340 0.000 0.000 0.207 19 L C 2.205 179.030 176.870 -0.074 0.000 1.078 19 L CA 1.920 56.732 54.840 -0.047 0.000 0.749 19 L CB -0.526 41.516 42.059 -0.027 0.000 0.901 19 L HN 0.284 nan 8.230 nan 0.000 0.433 20 L N -1.645 119.408 121.223 -0.283 0.000 2.131 20 L HA -0.128 4.213 4.340 0.000 0.000 0.206 20 L C 2.371 178.811 176.870 -0.716 0.000 1.087 20 L CA 0.309 54.815 54.840 -0.557 0.000 0.767 20 L CB -0.445 41.015 42.059 -0.999 0.000 0.917 20 L HN 0.202 nan 8.230 nan 0.000 0.441 21 I N -0.349 119.825 120.570 -0.659 0.000 2.094 21 I HA -0.295 3.875 4.170 0.000 0.000 0.234 21 I C 2.792 178.744 176.117 -0.274 0.000 1.063 21 I CA 1.634 62.658 61.300 -0.460 0.000 1.328 21 I CB -1.022 36.782 38.000 -0.327 0.000 1.058 21 I HN 0.255 nan 8.210 nan 0.000 0.400 22 S N 0.162 115.759 115.700 -0.172 0.000 2.393 22 S HA -0.339 4.131 4.470 0.000 0.000 0.234 22 S C 2.241 176.815 174.600 -0.044 0.000 1.064 22 S CA 2.468 60.643 58.200 -0.041 0.000 1.088 22 S CB -0.763 62.482 63.200 0.074 0.000 0.939 22 S HN 0.478 nan 8.310 nan 0.000 0.448 23 Y N 2.039 122.227 120.300 -0.186 0.000 2.220 23 Y HA -0.031 4.519 4.550 0.000 0.000 0.291 23 Y C 2.710 178.440 175.900 -0.284 0.000 1.129 23 Y CA 2.199 60.175 58.100 -0.206 0.000 1.161 23 Y CB -0.939 37.364 38.460 -0.262 0.000 0.997 23 Y HN 0.499 nan 8.280 nan 0.000 0.522 24 T N -3.632 110.590 114.554 -0.553 0.000 3.023 24 T HA -0.066 4.284 4.350 0.000 0.000 0.266 24 T C 1.438 175.901 174.700 -0.395 0.000 1.093 24 T CA 1.302 62.987 62.100 -0.690 0.000 1.129 24 T CB -0.659 67.593 68.868 -1.026 0.000 0.899 24 T HN 0.481 nan 8.240 nan 0.000 0.491 25 T N -1.275 113.114 114.554 -0.274 0.000 3.058 25 T HA 0.223 4.573 4.350 0.000 0.000 0.278 25 T C 0.659 175.296 174.700 -0.104 0.000 0.974 25 T CA -0.080 61.932 62.100 -0.146 0.000 0.893 25 T CB -0.328 68.481 68.868 -0.098 0.000 1.138 25 T HN 0.312 nan 8.240 nan 0.000 0.529 26 N N 1.175 119.805 118.700 -0.117 0.000 2.732 26 N HA -0.152 4.588 4.740 0.000 0.000 0.250 26 N C -0.001 175.501 175.510 -0.014 0.000 1.097 26 N CA 1.056 54.071 53.050 -0.058 0.000 0.812 26 N CB -1.505 36.950 38.487 -0.053 0.000 1.148 26 N HN 0.862 nan 8.380 nan 0.000 0.572 27 A N 0.396 123.207 122.820 -0.014 0.000 2.340 27 A HA 0.559 4.879 4.320 0.000 0.000 0.297 27 A C -0.264 177.348 177.584 0.047 0.000 1.195 27 A CA -0.601 51.453 52.037 0.029 0.000 0.769 27 A CB 0.581 19.587 19.000 0.010 0.000 1.163 27 A HN 0.210 nan 8.150 nan 0.000 0.472 28 F N 5.668 125.588 119.950 -0.051 0.000 2.608 28 F HA 0.253 4.780 4.527 0.000 0.000 0.380 28 F C -0.652 175.119 175.800 -0.049 0.000 1.083 28 F CA -0.766 57.202 58.000 -0.054 0.000 1.266 28 F CB 0.987 39.962 39.000 -0.042 0.000 1.076 28 F HN 0.544 nan 8.300 nan 0.000 0.574 29 P HA 0.054 nan 4.420 nan 0.000 0.225 29 P C 1.213 178.417 177.300 -0.161 0.000 1.156 29 P CA 1.566 64.489 63.100 -0.294 0.000 0.787 29 P CB 0.022 31.487 31.700 -0.390 0.000 0.802 30 G N 0.007 108.721 108.800 -0.143 0.000 5.229 30 G HA2 -0.240 3.720 3.960 0.000 0.000 0.250 30 G HA3 -0.240 3.720 3.960 0.000 0.000 0.250 30 G C 0.169 175.097 174.900 0.046 0.000 1.380 30 G CA 0.310 45.471 45.100 0.101 0.000 0.933 30 G HN 0.442 nan 8.290 nan 0.000 0.731 31 E N -0.690 119.526 120.200 0.026 0.000 2.312 31 E HA 0.528 4.878 4.350 0.000 0.000 0.267 31 E C -0.410 176.231 176.600 0.069 0.000 0.894 31 E CA -0.514 55.914 56.400 0.046 0.000 0.773 31 E CB 1.831 31.574 29.700 0.072 0.000 1.241 31 E HN 1.077 nan 8.360 nan 0.000 0.432 32 Y N 1.223 121.506 120.300 -0.028 0.000 2.643 32 Y HA -0.285 4.265 4.550 0.000 0.000 0.062 32 Y C -1.479 174.389 175.900 -0.053 0.000 1.809 32 Y CA 0.217 58.298 58.100 -0.031 0.000 1.309 32 Y CB -0.629 37.819 38.460 -0.019 0.000 1.957 32 Y HN 0.452 nan 8.280 nan 0.000 0.277 33 I N 9.382 129.482 120.570 -0.783 0.000 2.418 33 I HA 0.385 4.555 4.170 0.000 0.000 0.287 33 I C -1.935 173.718 176.117 -0.773 0.000 1.008 33 I CA -2.032 58.830 61.300 -0.730 0.000 1.104 33 I CB 1.714 39.487 38.000 -0.379 0.000 1.264 33 I HN 0.374 nan 8.210 nan 0.000 0.438 34 P HA 0.156 nan 4.420 nan 0.000 0.273 34 P C 0.443 177.645 177.300 -0.163 0.000 1.250 34 P CA -0.203 62.737 63.100 -0.267 0.000 0.793 34 P CB 0.776 32.425 31.700 -0.085 0.000 1.011 35 T N -0.567 113.929 114.554 -0.096 0.000 2.668 35 T HA 0.007 4.357 4.350 0.000 0.000 0.262 35 T C 0.909 175.489 174.700 -0.200 0.000 1.045 35 T CA 0.990 62.979 62.100 -0.184 0.000 1.152 35 T CB -0.249 68.439 68.868 -0.299 0.000 0.864 35 T HN 0.196 nan 8.240 nan 0.000 0.419 36 V N 2.045 121.868 119.914 -0.152 0.000 2.547 36 V HA 0.518 4.638 4.120 0.000 0.000 0.299 36 V C -0.476 175.634 176.094 0.027 0.000 1.040 36 V CA -1.368 60.894 62.300 -0.063 0.000 0.913 36 V CB 1.433 33.230 31.823 -0.044 0.000 0.992 36 V HN 0.434 nan 8.190 nan 0.000 0.449 37 F N 2.598 122.488 119.950 -0.099 0.000 2.377 37 F HA 0.491 5.018 4.527 0.000 0.000 0.328 37 F C 0.433 176.188 175.800 -0.076 0.000 1.094 37 F CA -0.620 57.321 58.000 -0.098 0.000 1.093 37 F CB 0.775 39.706 39.000 -0.114 0.000 1.214 37 F HN 0.488 nan 8.300 nan 0.000 0.518 38 D N 3.532 123.421 120.400 -0.852 0.000 2.487 38 D HA -0.059 4.581 4.640 0.000 0.000 0.243 38 D C -0.234 175.448 176.300 -1.030 0.000 1.154 38 D CA 0.480 54.022 54.000 -0.763 0.000 0.876 38 D CB 0.075 40.572 40.800 -0.504 0.000 1.161 38 D HN 0.455 nan 8.370 nan 0.000 0.478 39 N N 2.364 120.708 118.700 -0.593 0.000 2.468 39 N HA -0.019 4.721 4.740 0.000 0.000 0.265 39 N C -1.106 174.215 175.510 -0.316 0.000 1.199 39 N CA 0.236 52.975 53.050 -0.519 0.000 0.928 39 N CB 0.147 38.258 38.487 -0.625 0.000 1.059 39 N HN 0.395 nan 8.380 nan 0.000 0.467 40 Y N 1.620 121.732 120.300 -0.313 0.000 2.442 40 Y HA 0.444 4.994 4.550 0.000 0.000 0.344 40 Y C -0.884 175.011 175.900 -0.009 0.000 0.976 40 Y CA -0.748 57.277 58.100 -0.126 0.000 1.040 40 Y CB 1.193 39.670 38.460 0.029 0.000 1.228 40 Y HN 0.478 nan 8.280 nan 0.000 0.451 41 S N 3.956 119.329 115.700 -0.546 0.000 2.541 41 S HA 1.004 5.474 4.470 0.000 0.000 0.280 41 S C -1.201 173.026 174.600 -0.622 0.000 1.112 41 S CA -0.315 57.657 58.200 -0.380 0.000 0.925 41 S CB 1.722 64.818 63.200 -0.172 0.000 1.067 41 S HN 1.412 nan 8.310 nan 0.000 0.479 42 A N 2.178 124.795 122.820 -0.337 0.000 2.604 42 A HA 0.694 5.015 4.320 0.000 0.000 0.295 42 A C -1.277 176.269 177.584 -0.064 0.000 1.067 42 A CA -1.109 50.784 52.037 -0.240 0.000 0.683 42 A CB 0.910 19.752 19.000 -0.263 0.000 1.281 42 A HN 0.881 nan 8.150 nan 0.000 0.407 43 N N -0.056 118.618 118.700 -0.044 0.000 2.444 43 N HA 0.513 5.253 4.740 0.000 0.000 0.271 43 N C -0.478 175.044 175.510 0.019 0.000 1.069 43 N CA -0.305 52.743 53.050 -0.004 0.000 0.965 43 N CB 1.959 40.440 38.487 -0.011 0.000 1.092 43 N HN 0.829 nan 8.380 nan 0.000 0.476 44 V N 0.095 120.035 119.914 0.043 0.000 2.841 44 V HA 0.557 4.678 4.120 0.000 0.000 0.310 44 V C -0.418 175.708 176.094 0.054 0.000 1.090 44 V CA -1.084 61.250 62.300 0.056 0.000 0.930 44 V CB 1.932 33.812 31.823 0.094 0.000 1.014 44 V HN 0.484 nan 8.190 nan 0.000 0.425 45 M N 3.246 122.875 119.600 0.047 0.000 2.247 45 M HA 0.731 5.211 4.480 0.000 0.000 0.326 45 M C -0.641 175.690 176.300 0.052 0.000 1.134 45 M CA -0.438 54.887 55.300 0.043 0.000 1.136 45 M CB 1.455 34.075 32.600 0.033 0.000 1.454 45 M HN 0.680 nan 8.290 nan 0.000 0.467 46 V N 1.201 121.142 119.914 0.046 0.000 2.775 46 V HA 0.143 4.263 4.120 0.000 0.000 0.295 46 V C -0.525 175.591 176.094 0.037 0.000 1.226 46 V CA -0.944 61.384 62.300 0.047 0.000 0.934 46 V CB 1.922 33.777 31.823 0.053 0.000 1.056 46 V HN 0.952 nan 8.190 nan 0.000 0.436 47 D N 3.488 123.907 120.400 0.033 0.000 2.733 47 D HA -0.215 4.425 4.640 0.000 0.000 0.232 47 D C 1.300 177.615 176.300 0.024 0.000 1.161 47 D CA 1.585 55.601 54.000 0.027 0.000 0.653 47 D CB -0.581 40.234 40.800 0.026 0.000 1.052 47 D HN 1.647 nan 8.370 nan 0.000 0.424 48 G N -0.054 108.761 108.800 0.025 0.000 2.283 48 G HA2 -0.334 3.626 3.960 0.000 0.000 0.280 48 G HA3 -0.334 3.626 3.960 0.000 0.000 0.280 48 G C 0.034 174.947 174.900 0.022 0.000 1.029 48 G CA 0.597 45.710 45.100 0.022 0.000 0.840 48 G HN 0.282 nan 8.290 nan 0.000 0.505 49 K N 0.559 120.974 120.400 0.026 0.000 2.502 49 K HA 0.430 4.750 4.320 0.000 0.000 0.254 49 K C -2.480 174.138 176.600 0.030 0.000 0.947 49 K CA -2.076 54.226 56.287 0.026 0.000 0.834 49 K CB 2.929 35.445 32.500 0.027 0.000 1.112 49 K HN 0.130 nan 8.250 nan 0.000 0.427 50 P HA 0.253 nan 4.420 nan 0.000 0.275 50 P C -0.476 176.845 177.300 0.035 0.000 1.227 50 P CA -0.412 62.706 63.100 0.030 0.000 0.781 50 P CB 1.107 32.821 31.700 0.022 0.000 0.906 51 V N 2.732 122.671 119.914 0.042 0.000 2.925 51 V HA 0.357 4.477 4.120 0.000 0.000 0.311 51 V C -0.176 175.949 176.094 0.051 0.000 1.104 51 V CA -0.669 61.662 62.300 0.051 0.000 0.954 51 V CB 2.200 34.062 31.823 0.065 0.000 1.022 51 V HN 0.542 nan 8.190 nan 0.000 0.427 52 N N 2.588 121.319 118.700 0.052 0.000 2.511 52 N HA 0.496 5.237 4.740 0.000 0.000 0.249 52 N C -1.199 174.358 175.510 0.077 0.000 0.971 52 N CA -0.379 52.700 53.050 0.047 0.000 0.938 52 N CB 1.131 39.638 38.487 0.033 0.000 1.131 52 N HN 0.581 nan 8.380 nan 0.000 0.505 53 L N 3.409 124.689 121.223 0.095 0.000 2.276 53 L HA 0.700 5.040 4.340 0.000 0.000 0.286 53 L C 0.242 177.219 176.870 0.179 0.000 1.061 53 L CA -0.285 54.648 54.840 0.155 0.000 0.807 53 L CB 0.984 43.162 42.059 0.199 0.000 1.177 53 L HN 0.617 nan 8.230 nan 0.000 0.429 54 G N 6.687 115.631 108.800 0.239 0.000 2.671 54 G HA2 0.484 4.444 3.960 0.000 0.000 0.318 54 G HA3 0.484 4.444 3.960 0.000 0.000 0.318 54 G C -0.960 174.236 174.900 0.494 0.000 1.250 54 G CA -0.502 44.796 45.100 0.331 0.000 1.028 54 G HN 0.550 nan 8.290 nan 0.000 0.501 55 L N 2.056 123.564 121.223 0.475 0.000 2.265 55 L HA 0.454 4.795 4.340 0.000 0.000 0.288 55 L C -0.799 176.396 176.870 0.541 0.000 1.058 55 L CA -0.740 54.409 54.840 0.515 0.000 0.809 55 L CB 1.060 43.392 42.059 0.455 0.000 1.179 55 L HN 0.409 nan 8.230 nan 0.000 0.429 56 W N 2.381 123.792 121.300 0.184 0.000 2.411 56 W HA 0.338 4.998 4.660 0.000 0.000 0.317 56 W C 0.090 176.683 176.519 0.123 0.000 1.030 56 W CA -0.855 56.569 57.345 0.131 0.000 1.239 56 W CB 0.883 30.382 29.460 0.065 0.000 1.304 56 W HN 0.321 nan 8.180 nan 0.000 0.437 57 D N 1.447 122.038 120.400 0.318 0.000 2.329 57 D HA 0.502 5.142 4.640 0.000 0.000 0.246 57 D C 0.166 176.542 176.300 0.127 0.000 1.111 57 D CA 0.388 54.512 54.000 0.206 0.000 0.941 57 D CB 1.350 42.292 40.800 0.238 0.000 1.169 57 D HN 0.345 nan 8.370 nan 0.000 0.441 58 T N -1.662 112.918 114.554 0.045 0.000 2.865 58 T HA 0.752 5.102 4.350 0.000 0.000 0.294 58 T C -0.105 174.567 174.700 -0.048 0.000 1.119 58 T CA -0.368 61.739 62.100 0.010 0.000 1.007 58 T CB 1.657 70.516 68.868 -0.013 0.000 1.225 58 T HN 0.239 nan 8.240 nan 0.000 0.515 59 A N -0.293 122.507 122.820 -0.035 0.000 2.710 59 A HA 0.722 5.042 4.320 0.000 0.000 0.212 59 A C 1.299 178.908 177.584 0.041 0.000 1.358 59 A CA 0.379 52.347 52.037 -0.115 0.000 1.048 59 A CB -0.425 18.278 19.000 -0.495 0.000 1.345 59 A HN 2.102 nan 8.150 nan 0.000 0.583 60 G N 0.705 109.614 108.800 0.181 0.000 2.706 60 G HA2 -0.038 3.922 3.960 0.000 0.000 0.343 60 G HA3 -0.038 3.922 3.960 0.000 0.000 0.343 60 G C 0.055 175.090 174.900 0.225 0.000 0.121 60 G CA 1.216 46.465 45.100 0.248 0.000 1.208 60 G HN 0.943 nan 8.290 nan 0.000 0.529 61 Q N 2.215 122.172 119.800 0.261 0.000 3.796 61 Q HA 0.255 4.595 4.340 0.000 0.000 0.203 61 Q C 0.016 176.152 176.000 0.227 0.000 0.746 61 Q CA -0.401 55.545 55.803 0.239 0.000 0.887 61 Q CB 0.124 29.004 28.738 0.236 0.000 1.565 61 Q HN 0.652 nan 8.270 nan 0.000 0.394 62 E N 0.738 121.020 120.200 0.138 0.000 2.252 62 E HA -0.241 4.109 4.350 0.000 0.000 0.218 62 E C -0.126 176.497 176.600 0.037 0.000 1.253 62 E CA 1.732 58.179 56.400 0.078 0.000 0.705 62 E CB -0.967 28.776 29.700 0.071 0.000 1.172 62 E HN 0.846 nan 8.360 nan 0.000 0.369 63 D N -3.118 117.285 120.400 0.004 0.000 4.047 63 D HA -0.130 4.510 4.640 0.000 0.000 0.275 63 D C 0.481 176.652 176.300 -0.216 0.000 0.390 63 D CA 0.706 54.626 54.000 -0.133 0.000 0.715 63 D CB -1.239 39.423 40.800 -0.231 0.000 1.577 63 D HN 0.253 nan 8.370 nan 0.000 0.290 64 Y N 1.222 121.545 120.300 0.037 0.000 2.523 64 Y HA 0.207 4.757 4.550 0.000 0.000 0.279 64 Y C 1.723 177.652 175.900 0.047 0.000 1.139 64 Y CA 0.819 58.943 58.100 0.040 0.000 1.296 64 Y CB 0.196 38.684 38.460 0.047 0.000 1.045 64 Y HN -0.034 nan 8.280 nan 0.000 0.538 65 D N 0.225 120.724 120.400 0.166 0.000 2.144 65 D HA -0.155 4.485 4.640 0.000 0.000 0.199 65 D C 2.175 178.521 176.300 0.077 0.000 0.984 65 D CA 1.067 55.137 54.000 0.116 0.000 0.834 65 D CB -0.013 40.836 40.800 0.082 0.000 0.955 65 D HN 0.157 nan 8.370 nan 0.000 0.465 66 R N -0.130 120.398 120.500 0.048 0.000 2.073 66 R HA -0.015 4.326 4.340 0.000 0.000 0.229 66 R C 1.856 178.179 176.300 0.038 0.000 1.120 66 R CA 0.724 56.842 56.100 0.031 0.000 0.967 66 R CB -0.362 29.939 30.300 0.002 0.000 0.862 66 R HN 0.038 nan 8.270 nan 0.000 0.436 67 L N 0.710 121.961 121.223 0.045 0.000 2.109 67 L HA 0.052 4.393 4.340 0.000 0.000 0.207 67 L C 2.370 179.269 176.870 0.049 0.000 1.086 67 L CA 1.575 56.451 54.840 0.060 0.000 0.760 67 L CB -0.962 41.153 42.059 0.094 0.000 0.910 67 L HN 0.214 nan 8.230 nan 0.000 0.437 68 R N 0.142 120.670 120.500 0.046 0.000 2.097 68 R HA -0.182 4.158 4.340 0.000 0.000 0.236 68 R C -0.421 175.726 176.300 -0.255 0.000 1.135 68 R CA 2.107 58.169 56.100 -0.063 0.000 0.934 68 R CB -1.336 28.972 30.300 0.014 0.000 0.846 68 R HN 0.231 nan 8.270 nan 0.000 0.431 69 P HA -0.203 nan 4.420 nan 0.000 0.218 69 P C 1.187 178.470 177.300 -0.029 0.000 1.154 69 P CA 1.594 64.657 63.100 -0.061 0.000 0.872 69 P CB -0.236 31.505 31.700 0.069 0.000 0.790 70 L N -0.347 120.875 121.223 -0.001 0.000 2.353 70 L HA -0.126 4.214 4.340 0.000 0.000 0.220 70 L C 2.490 179.369 176.870 0.015 0.000 1.133 70 L CA 1.671 56.539 54.840 0.046 0.000 0.798 70 L CB -1.173 40.934 42.059 0.081 0.000 0.922 70 L HN 0.127 nan 8.230 nan 0.000 0.445 71 S N -1.754 113.879 115.700 -0.111 0.000 2.489 71 S HA -0.090 4.380 4.470 0.000 0.000 0.228 71 S C 1.803 176.219 174.600 -0.308 0.000 0.995 71 S CA 0.220 58.325 58.200 -0.157 0.000 0.934 71 S CB -0.327 62.816 63.200 -0.094 0.000 0.771 71 S HN 0.352 nan 8.310 nan 0.000 0.522 72 Y N 2.271 122.511 120.300 -0.100 0.000 2.286 72 Y HA 0.309 4.859 4.550 0.000 0.000 0.293 72 Y C -1.622 174.228 175.900 -0.083 0.000 1.124 72 Y CA -1.305 56.744 58.100 -0.085 0.000 1.178 72 Y CB -1.888 36.557 38.460 -0.025 0.000 1.010 72 Y HN 0.232 nan 8.280 nan 0.000 0.536 73 P HA -0.088 nan 4.420 nan 0.000 0.264 73 P C -0.390 176.884 177.300 -0.043 0.000 1.179 73 P CA 1.085 64.208 63.100 0.038 0.000 0.763 73 P CB 0.128 31.846 31.700 0.031 0.000 0.806 74 Q N -1.469 118.320 119.800 -0.018 0.000 2.451 74 Q HA -0.181 4.159 4.340 0.000 0.000 0.305 74 Q C -0.570 175.389 176.000 -0.069 0.000 1.345 74 Q CA 0.701 56.483 55.803 -0.035 0.000 0.854 74 Q CB -2.463 26.255 28.738 -0.034 0.000 1.162 74 Q HN 0.463 nan 8.270 nan 0.000 0.440 75 T N 0.070 114.595 114.554 -0.049 0.000 2.837 75 T HA 0.164 4.515 4.350 0.000 0.000 0.285 75 T C 0.807 175.501 174.700 -0.010 0.000 0.984 75 T CA -0.712 61.354 62.100 -0.057 0.000 1.049 75 T CB 1.048 69.912 68.868 -0.007 0.000 0.947 75 T HN 0.099 nan 8.240 nan 0.000 0.472 76 D N 1.159 121.558 120.400 -0.002 0.000 2.271 76 D HA 0.157 4.798 4.640 0.000 0.000 0.206 76 D C 0.459 176.778 176.300 0.033 0.000 0.967 76 D CA 0.661 54.673 54.000 0.020 0.000 0.867 76 D CB 0.705 41.523 40.800 0.030 0.000 0.960 76 D HN 0.269 nan 8.370 nan 0.000 0.509 77 V N -0.455 119.483 119.914 0.040 0.000 3.098 77 V HA 0.375 4.495 4.120 0.000 0.000 0.294 77 V C -1.717 174.412 176.094 0.058 0.000 1.351 77 V CA -0.491 61.837 62.300 0.047 0.000 0.999 77 V CB 2.366 34.216 31.823 0.045 0.000 1.104 77 V HN -0.116 nan 8.190 nan 0.000 0.438 78 S N 5.243 120.980 115.700 0.060 0.000 2.526 78 S HA 0.740 5.210 4.470 0.000 0.000 0.293 78 S C -1.049 173.577 174.600 0.043 0.000 1.092 78 S CA -0.563 57.683 58.200 0.076 0.000 0.980 78 S CB 1.586 64.855 63.200 0.114 0.000 1.048 78 S HN 0.668 nan 8.310 nan 0.000 0.483 79 L N 3.669 124.905 121.223 0.022 0.000 2.280 79 L HA 0.550 4.890 4.340 0.000 0.000 0.287 79 L C -0.754 176.109 176.870 -0.012 0.000 1.023 79 L CA -0.408 54.414 54.840 -0.031 0.000 0.819 79 L CB 0.715 42.711 42.059 -0.106 0.000 1.212 79 L HN 0.499 nan 8.230 nan 0.000 0.420 80 I N 2.911 123.494 120.570 0.022 0.000 2.315 80 I HA 0.285 4.455 4.170 0.000 0.000 0.291 80 I C -0.226 175.905 176.117 0.023 0.000 1.006 80 I CA -0.250 61.062 61.300 0.019 0.000 1.265 80 I CB 1.199 39.278 38.000 0.132 0.000 1.387 80 I HN 0.626 nan 8.210 nan 0.000 0.475 81 C N 6.288 125.543 119.300 -0.075 0.000 2.454 81 C HA 0.786 5.246 4.460 0.000 0.000 0.336 81 C C -0.277 174.763 174.990 0.083 0.000 1.189 81 C CA -0.817 58.175 59.018 -0.044 0.000 1.877 81 C CB 0.814 28.472 27.740 -0.136 0.000 2.348 81 C HN 0.688 nan 8.230 nan 0.000 0.508 82 F N -0.369 119.597 119.950 0.026 0.000 2.626 82 F HA 0.731 5.258 4.527 0.000 0.000 0.311 82 F C -0.282 175.564 175.800 0.075 0.000 1.088 82 F CA -0.825 57.224 58.000 0.081 0.000 0.949 82 F CB 1.038 40.165 39.000 0.211 0.000 1.322 82 F HN 0.493 nan 8.300 nan 0.000 0.461 83 S N 2.483 118.283 115.700 0.166 0.000 2.499 83 S HA 0.336 4.806 4.470 0.000 0.000 0.275 83 S C 0.776 175.470 174.600 0.158 0.000 1.257 83 S CA -0.680 57.549 58.200 0.049 0.000 1.050 83 S CB 0.453 63.700 63.200 0.080 0.000 0.937 83 S HN 0.815 nan 8.310 nan 0.000 0.490 84 L N 4.360 125.584 121.223 0.003 0.000 2.353 84 L HA -0.026 4.314 4.340 0.000 0.000 0.220 84 L C 1.466 178.395 176.870 0.099 0.000 1.133 84 L CA 0.707 55.604 54.840 0.095 0.000 0.798 84 L CB -0.415 41.646 42.059 0.004 0.000 0.922 84 L HN 0.788 nan 8.230 nan 0.000 0.445 85 V N -4.685 115.278 119.914 0.081 0.000 2.933 85 V HA 0.319 4.439 4.120 0.000 0.000 0.374 85 V C 0.335 176.482 176.094 0.088 0.000 1.321 85 V CA -0.124 62.216 62.300 0.066 0.000 1.290 85 V CB 0.267 32.114 31.823 0.039 0.000 1.346 85 V HN 0.207 nan 8.190 nan 0.000 0.560 86 S N 0.762 116.544 115.700 0.136 0.000 2.592 86 S HA 0.482 4.952 4.470 0.000 0.000 0.151 86 S C -2.011 172.705 174.600 0.193 0.000 1.280 86 S CA -0.418 57.869 58.200 0.145 0.000 1.187 86 S CB 1.525 64.814 63.200 0.148 0.000 1.471 86 S HN 0.276 nan 8.310 nan 0.000 0.409 87 P HA -0.130 nan 4.420 nan 0.000 0.218 87 P C 1.585 178.998 177.300 0.190 0.000 1.146 87 P CA 1.710 64.921 63.100 0.185 0.000 0.820 87 P CB 0.104 31.876 31.700 0.120 0.000 0.778 88 A N 0.105 123.011 122.820 0.143 0.000 1.877 88 A HA -0.211 4.109 4.320 0.000 0.000 0.216 88 A C 2.438 180.107 177.584 0.143 0.000 1.186 88 A CA 2.475 54.582 52.037 0.116 0.000 0.620 88 A CB -1.601 17.459 19.000 0.101 0.000 0.822 88 A HN 0.363 nan 8.150 nan 0.000 0.443 89 S N -1.497 114.325 115.700 0.203 0.000 2.423 89 S HA -0.117 4.353 4.470 0.000 0.000 0.231 89 S C 1.778 176.537 174.600 0.264 0.000 1.014 89 S CA 1.320 59.678 58.200 0.264 0.000 0.965 89 S CB -0.587 62.784 63.200 0.286 0.000 0.785 89 S HN 0.549 nan 8.310 nan 0.000 0.495 90 F N 2.461 122.422 119.950 0.019 0.000 2.206 90 F HA 0.212 4.739 4.527 0.000 0.000 0.298 90 F C 2.144 177.804 175.800 -0.233 0.000 1.090 90 F CA 1.302 59.094 58.000 -0.348 0.000 1.323 90 F CB -0.435 38.276 39.000 -0.482 0.000 1.028 90 F HN 0.206 nan 8.300 nan 0.000 0.492 91 E N -0.115 119.936 120.200 -0.248 0.000 2.204 91 E HA -0.197 4.153 4.350 0.000 0.000 0.194 91 E C 1.576 178.073 176.600 -0.172 0.000 0.989 91 E CA 1.137 57.369 56.400 -0.279 0.000 0.824 91 E CB -0.347 29.300 29.700 -0.089 0.000 0.756 91 E HN 0.556 nan 8.360 nan 0.000 0.477 92 N N -0.358 118.320 118.700 -0.036 0.000 2.494 92 N HA -0.075 4.665 4.740 0.000 0.000 0.182 92 N C 1.484 177.058 175.510 0.107 0.000 1.076 92 N CA -0.027 53.036 53.050 0.022 0.000 0.908 92 N CB 0.376 38.946 38.487 0.138 0.000 0.967 92 N HN -0.072 nan 8.380 nan 0.000 0.449 93 V N 0.979 120.950 119.914 0.094 0.000 2.332 93 V HA -0.275 3.845 4.120 0.000 0.000 0.248 93 V C 2.374 178.502 176.094 0.056 0.000 1.055 93 V CA 1.706 64.091 62.300 0.142 0.000 1.038 93 V CB -0.427 31.333 31.823 -0.105 0.000 0.651 93 V HN 0.375 nan 8.190 nan 0.000 0.450 94 R N -0.099 120.339 120.500 -0.104 0.000 2.075 94 R HA -0.028 4.312 4.340 0.000 0.000 0.226 94 R C 2.192 178.475 176.300 -0.028 0.000 1.114 94 R CA 1.407 57.471 56.100 -0.061 0.000 0.972 94 R CB -0.299 29.906 30.300 -0.159 0.000 0.869 94 R HN 0.468 nan 8.270 nan 0.000 0.437 95 A N 0.319 123.089 122.820 -0.083 0.000 2.021 95 A HA -0.056 4.264 4.320 0.000 0.000 0.216 95 A C 1.858 179.353 177.584 -0.150 0.000 1.163 95 A CA 1.203 53.181 52.037 -0.099 0.000 0.676 95 A CB 0.029 18.968 19.000 -0.102 0.000 0.818 95 A HN 0.363 nan 8.150 nan 0.000 0.453 96 K N -2.746 117.519 120.400 -0.225 0.000 2.606 96 K HA 0.086 4.406 4.320 0.000 0.000 0.199 96 K C 1.498 177.845 176.600 -0.421 0.000 1.403 96 K CA 0.152 56.182 56.287 -0.428 0.000 1.011 96 K CB -0.201 31.854 32.500 -0.742 0.000 1.623 96 K HN 0.388 nan 8.250 nan 0.000 0.512 97 W N 0.350 121.677 121.300 0.045 0.000 2.443 97 W HA -0.039 4.621 4.660 0.000 0.000 0.296 97 W C 2.098 178.669 176.519 0.085 0.000 1.202 97 W CA 0.649 58.039 57.345 0.075 0.000 1.312 97 W CB -0.575 28.945 29.460 0.101 0.000 1.120 97 W HN 0.193 nan 8.180 nan 0.000 0.536 98 Y N 2.335 122.739 120.300 0.174 0.000 2.097 98 Y HA -0.158 4.392 4.550 0.000 0.000 0.282 98 Y C -0.797 175.134 175.900 0.052 0.000 1.152 98 Y CA 1.316 59.471 58.100 0.093 0.000 1.136 98 Y CB -1.996 36.484 38.460 0.034 0.000 0.975 98 Y HN -0.192 nan 8.280 nan 0.000 0.498 99 P HA -0.152 nan 4.420 nan 0.000 0.218 99 P C 1.324 178.519 177.300 -0.175 0.000 1.149 99 P CA 2.225 65.111 63.100 -0.355 0.000 0.817 99 P CB -0.089 31.493 31.700 -0.197 0.000 0.785 100 E N -0.260 119.889 120.200 -0.085 0.000 2.046 100 E HA -0.100 4.250 4.350 0.000 0.000 0.190 100 E C 1.797 178.381 176.600 -0.026 0.000 0.982 100 E CA 0.864 57.258 56.400 -0.010 0.000 0.800 100 E CB -0.296 29.411 29.700 0.012 0.000 0.756 100 E HN -0.092 nan 8.360 nan 0.000 0.449 101 V N 1.060 120.958 119.914 -0.027 0.000 2.490 101 V HA -0.222 3.898 4.120 0.000 0.000 0.250 101 V C 2.480 178.511 176.094 -0.105 0.000 1.061 101 V CA 1.936 64.174 62.300 -0.104 0.000 1.064 101 V CB -0.529 31.344 31.823 0.083 0.000 0.670 101 V HN 0.170 nan 8.190 nan 0.000 0.461 102 R N -0.907 119.505 120.500 -0.146 0.000 2.115 102 R HA -0.109 4.231 4.340 0.000 0.000 0.226 102 R C 2.426 178.648 176.300 -0.131 0.000 1.100 102 R CA 1.173 57.166 56.100 -0.179 0.000 0.980 102 R CB -0.495 29.557 30.300 -0.414 0.000 0.875 102 R HN 0.652 nan 8.270 nan 0.000 0.445 103 H N -0.510 118.441 119.070 -0.199 0.000 2.307 103 H HA -0.067 4.489 4.556 0.000 0.000 0.303 103 H C 1.282 176.444 175.328 -0.276 0.000 1.073 103 H CA 1.881 57.794 56.048 -0.224 0.000 1.338 103 H CB 0.048 29.675 29.762 -0.224 0.000 1.389 103 H HN 0.410 nan 8.280 nan 0.000 0.503 104 H N -1.185 117.864 119.070 -0.036 0.000 2.502 104 H HA 0.066 4.622 4.556 0.000 0.000 0.283 104 H C 0.408 175.652 175.328 -0.141 0.000 1.015 104 H CA 0.780 56.763 56.048 -0.107 0.000 1.298 104 H CB 0.439 29.989 29.762 -0.352 0.000 1.411 104 H HN 0.220 nan 8.280 nan 0.000 0.556 105 C N 3.486 122.750 119.300 -0.059 0.000 3.328 105 C HA 0.264 4.724 4.460 0.000 0.000 0.230 105 C C -2.322 172.644 174.990 -0.041 0.000 1.232 105 C CA -1.789 57.207 59.018 -0.037 0.000 1.431 105 C CB 0.744 28.473 27.740 -0.019 0.000 1.818 105 C HN 0.179 nan 8.230 nan 0.000 0.484 106 P HA 0.180 nan 4.420 nan 0.000 0.272 106 P C 0.151 177.439 177.300 -0.020 0.000 1.223 106 P CA 0.738 63.807 63.100 -0.052 0.000 0.784 106 P CB 0.405 32.058 31.700 -0.079 0.000 0.923 107 N N -2.694 116.004 118.700 -0.003 0.000 2.815 107 N HA -0.177 4.563 4.740 0.000 0.000 0.247 107 N C -0.223 175.296 175.510 0.016 0.000 1.030 107 N CA 1.452 54.507 53.050 0.007 0.000 0.881 107 N CB -2.157 36.329 38.487 -0.002 0.000 1.134 107 N HN 0.721 nan 8.380 nan 0.000 0.582 108 T N -1.713 112.854 114.554 0.021 0.000 2.797 108 T HA 0.548 4.898 4.350 0.000 0.000 0.279 108 T C -2.655 172.070 174.700 0.042 0.000 0.991 108 T CA -1.920 60.197 62.100 0.028 0.000 0.979 108 T CB 2.272 71.155 68.868 0.025 0.000 0.943 108 T HN -0.123 nan 8.240 nan 0.000 0.444 109 P HA 0.294 nan 4.420 nan 0.000 0.266 109 P C -0.621 176.712 177.300 0.055 0.000 1.195 109 P CA -0.298 62.829 63.100 0.045 0.000 0.768 109 P CB 0.632 32.352 31.700 0.034 0.000 0.838 110 I N 3.003 123.612 120.570 0.064 0.000 2.412 110 I HA 0.372 4.542 4.170 0.000 0.000 0.296 110 I C 0.478 176.624 176.117 0.049 0.000 0.987 110 I CA -0.865 60.478 61.300 0.073 0.000 1.180 110 I CB 1.346 39.413 38.000 0.111 0.000 1.340 110 I HN 0.111 nan 8.210 nan 0.000 0.455 111 I N 6.471 127.062 120.570 0.034 0.000 2.378 111 I HA 0.273 4.443 4.170 0.000 0.000 0.291 111 I C -0.733 175.410 176.117 0.044 0.000 0.992 111 I CA -0.822 60.488 61.300 0.016 0.000 1.154 111 I CB 1.925 39.896 38.000 -0.048 0.000 1.315 111 I HN 0.313 nan 8.210 nan 0.000 0.448 112 L N 8.645 129.935 121.223 0.111 0.000 2.265 112 L HA 0.437 4.777 4.340 0.000 0.000 0.288 112 L C -0.558 176.430 176.870 0.198 0.000 1.058 112 L CA -0.098 54.870 54.840 0.214 0.000 0.809 112 L CB 1.245 43.488 42.059 0.306 0.000 1.179 112 L HN 0.302 nan 8.230 nan 0.000 0.429 113 V N 4.799 124.764 119.914 0.086 0.000 2.376 113 V HA 0.537 4.657 4.120 0.000 0.000 0.287 113 V C 0.651 176.549 176.094 -0.326 0.000 1.015 113 V CA -0.603 61.625 62.300 -0.119 0.000 0.834 113 V CB 1.233 32.940 31.823 -0.192 0.000 1.001 113 V HN 0.879 nan 8.190 nan 0.000 0.428 114 G N 3.146 111.685 108.800 -0.433 0.000 2.365 114 G HA2 0.480 4.441 3.960 0.000 0.000 0.293 114 G HA3 0.480 4.441 3.960 0.000 0.000 0.293 114 G C 0.376 174.986 174.900 -0.483 0.000 1.128 114 G CA 0.128 44.725 45.100 -0.838 0.000 0.971 114 G HN 0.781 nan 8.290 nan 0.000 0.422 115 T N -0.270 114.016 114.554 -0.446 0.000 2.862 115 T HA 0.425 4.775 4.350 0.000 0.000 0.276 115 T C 0.582 175.190 174.700 -0.153 0.000 0.974 115 T CA -0.637 61.325 62.100 -0.230 0.000 0.966 115 T CB 0.925 69.695 68.868 -0.163 0.000 1.072 115 T HN 0.624 nan 8.240 nan 0.000 0.538 116 K N -0.001 120.350 120.400 -0.082 0.000 3.096 116 K HA -0.158 4.162 4.320 0.000 0.000 0.266 116 K C 0.761 177.330 176.600 -0.052 0.000 1.043 116 K CA 0.425 56.686 56.287 -0.044 0.000 0.758 116 K CB -1.558 30.930 32.500 -0.019 0.000 1.260 116 K HN 0.555 nan 8.250 nan 0.000 0.481 117 L N 2.156 123.339 121.223 -0.068 0.000 1.997 117 L HA -0.268 4.072 4.340 0.000 0.000 0.216 117 L C 2.334 179.178 176.870 -0.042 0.000 1.074 117 L CA 2.728 57.534 54.840 -0.057 0.000 0.763 117 L CB -0.500 41.521 42.059 -0.064 0.000 0.890 117 L HN 0.502 nan 8.230 nan 0.000 0.434 118 D N -0.534 119.836 120.400 -0.051 0.000 2.170 118 D HA -0.325 4.315 4.640 0.000 0.000 0.193 118 D C 2.058 178.335 176.300 -0.038 0.000 1.004 118 D CA 2.240 56.209 54.000 -0.051 0.000 0.860 118 D CB -0.756 39.999 40.800 -0.074 0.000 0.931 118 D HN 0.530 nan 8.370 nan 0.000 0.448 119 L N 0.156 121.360 121.223 -0.031 0.000 2.275 119 L HA -0.046 4.294 4.340 0.000 0.000 0.215 119 L C 2.941 179.805 176.870 -0.009 0.000 1.119 119 L CA 0.418 55.247 54.840 -0.018 0.000 0.790 119 L CB -0.461 41.593 42.059 -0.008 0.000 0.919 119 L HN -0.006 nan 8.230 nan 0.000 0.443 120 R N 0.929 121.424 120.500 -0.008 0.000 2.159 120 R HA -0.185 4.155 4.340 0.000 0.000 0.237 120 R C 1.228 177.527 176.300 -0.001 0.000 1.131 120 R CA 1.791 57.891 56.100 0.000 0.000 0.982 120 R CB -0.062 30.241 30.300 0.006 0.000 0.868 120 R HN 0.513 nan 8.270 nan 0.000 0.453 121 D N -1.331 119.064 120.400 -0.008 0.000 2.424 121 D HA -0.032 4.608 4.640 0.000 0.000 0.220 121 D C -0.710 175.584 176.300 -0.010 0.000 1.150 121 D CA -0.281 53.714 54.000 -0.008 0.000 0.831 121 D CB -0.138 40.655 40.800 -0.012 0.000 0.981 121 D HN 0.111 nan 8.370 nan 0.000 0.500 122 D N 1.216 121.610 120.400 -0.010 0.000 2.325 122 D HA 0.025 4.665 4.640 0.000 0.000 0.251 122 D C 1.480 177.777 176.300 -0.005 0.000 1.196 122 D CA -0.379 53.615 54.000 -0.010 0.000 0.866 122 D CB 1.484 42.277 40.800 -0.012 0.000 1.101 122 D HN -0.250 nan 8.370 nan 0.000 0.476 123 K N 3.623 124.020 120.400 -0.005 0.000 2.044 123 K HA -0.232 4.088 4.320 0.000 0.000 0.210 123 K C 0.798 177.398 176.600 0.001 0.000 1.049 123 K CA 1.992 58.277 56.287 -0.002 0.000 0.927 123 K CB -0.182 32.316 32.500 -0.003 0.000 0.713 123 K HN 0.544 nan 8.250 nan 0.000 0.443 124 D N -0.251 120.150 120.400 0.000 0.000 2.087 124 D HA -0.152 4.489 4.640 0.000 0.000 0.192 124 D C 1.788 178.092 176.300 0.007 0.000 0.993 124 D CA 2.452 56.454 54.000 0.004 0.000 0.828 124 D CB -0.671 40.130 40.800 0.003 0.000 0.968 124 D HN 0.553 nan 8.370 nan 0.000 0.448 125 T N -0.163 114.396 114.554 0.007 0.000 2.962 125 T HA -0.025 4.325 4.350 0.000 0.000 0.270 125 T C 2.315 177.023 174.700 0.013 0.000 1.088 125 T CA 0.369 62.477 62.100 0.012 0.000 1.127 125 T CB -0.348 68.528 68.868 0.013 0.000 0.883 125 T HN 0.128 nan 8.240 nan 0.000 0.493 126 I N 0.813 121.389 120.570 0.010 0.000 2.233 126 I HA -0.052 4.118 4.170 0.000 0.000 0.243 126 I C 3.072 179.196 176.117 0.011 0.000 1.093 126 I CA 1.176 62.482 61.300 0.010 0.000 1.380 126 I CB -0.259 37.745 38.000 0.006 0.000 1.067 126 I HN 0.145 nan 8.210 nan 0.000 0.413 127 E N 1.227 121.432 120.200 0.009 0.000 2.107 127 E HA -0.220 4.130 4.350 0.000 0.000 0.191 127 E C 2.078 178.685 176.600 0.012 0.000 0.982 127 E CA 0.986 57.392 56.400 0.009 0.000 0.809 127 E CB 0.057 29.762 29.700 0.007 0.000 0.756 127 E HN 0.316 nan 8.360 nan 0.000 0.459 128 K N 0.229 120.637 120.400 0.013 0.000 2.152 128 K HA -0.097 4.223 4.320 0.000 0.000 0.206 128 K C 2.245 178.856 176.600 0.019 0.000 1.048 128 K CA 0.830 57.127 56.287 0.016 0.000 0.933 128 K CB 0.032 32.542 32.500 0.017 0.000 0.721 128 K HN 0.095 nan 8.250 nan 0.000 0.447 129 L N 0.171 121.406 121.223 0.020 0.000 2.127 129 L HA -0.070 4.270 4.340 0.000 0.000 0.203 129 L C 2.341 179.223 176.870 0.021 0.000 1.080 129 L CA 0.655 55.509 54.840 0.023 0.000 0.768 129 L CB -0.235 41.839 42.059 0.025 0.000 0.924 129 L HN 0.028 nan 8.230 nan 0.000 0.444 130 K N 0.438 120.848 120.400 0.017 0.000 2.211 130 K HA -0.222 4.098 4.320 0.000 0.000 0.204 130 K C 1.798 178.406 176.600 0.014 0.000 1.047 130 K CA 1.224 57.520 56.287 0.014 0.000 0.935 130 K CB -0.069 32.438 32.500 0.011 0.000 0.728 130 K HN 0.399 nan 8.250 nan 0.000 0.452 131 E N 0.275 120.484 120.200 0.015 0.000 2.268 131 E HA -0.111 4.239 4.350 0.000 0.000 0.195 131 E C 0.579 177.189 176.600 0.016 0.000 0.995 131 E CA 0.772 57.181 56.400 0.014 0.000 0.836 131 E CB 0.303 30.012 29.700 0.014 0.000 0.763 131 E HN 0.001 nan 8.360 nan 0.000 0.491 132 K N 0.975 121.387 120.400 0.019 0.000 2.681 132 K HA 0.040 4.361 4.320 0.000 0.000 0.211 132 K C -0.615 175.997 176.600 0.020 0.000 1.075 132 K CA -0.045 56.254 56.287 0.020 0.000 1.141 132 K CB 0.165 32.680 32.500 0.024 0.000 0.896 132 K HN 0.137 nan 8.250 nan 0.000 0.470 133 K N 1.247 121.657 120.400 0.018 0.000 3.903 133 K HA -0.208 4.112 4.320 0.000 0.000 0.275 133 K C 0.015 176.627 176.600 0.020 0.000 0.825 133 K CA 0.833 57.130 56.287 0.017 0.000 0.684 133 K CB -1.741 30.768 32.500 0.014 0.000 1.707 133 K HN 0.100 nan 8.250 nan 0.000 0.435 134 L N -1.913 119.324 121.223 0.023 0.000 2.250 134 L HA 0.812 5.152 4.340 0.000 0.000 0.252 134 L C 0.039 176.921 176.870 0.022 0.000 1.054 134 L CA -0.838 54.017 54.840 0.026 0.000 0.856 134 L CB 1.106 43.187 42.059 0.035 0.000 1.443 134 L HN 0.304 nan 8.230 nan 0.000 0.427 135 T N 0.055 114.621 114.554 0.020 0.000 2.900 135 T HA 0.677 5.028 4.350 0.000 0.000 0.303 135 T C -2.874 171.832 174.700 0.010 0.000 1.142 135 T CA -1.175 60.934 62.100 0.013 0.000 1.007 135 T CB 2.157 71.029 68.868 0.007 0.000 1.156 135 T HN 0.609 nan 8.240 nan 0.000 0.490 136 P HA 0.288 nan 4.420 nan 0.000 0.270 136 P C -0.424 176.859 177.300 -0.029 0.000 1.223 136 P CA -0.387 62.717 63.100 0.006 0.000 0.785 136 P CB 0.340 32.047 31.700 0.012 0.000 0.923 137 I N 1.475 122.007 120.570 -0.062 0.000 2.575 137 I HA 0.090 4.261 4.170 0.000 0.000 0.285 137 I C 1.499 177.561 176.117 -0.093 0.000 1.085 137 I CA 0.676 61.861 61.300 -0.192 0.000 1.403 137 I CB 0.454 38.183 38.000 -0.452 0.000 1.409 137 I HN 0.421 nan 8.210 nan 0.000 0.557 138 T N 2.758 117.254 114.554 -0.097 0.000 2.902 138 T HA 0.197 4.547 4.350 0.000 0.000 0.280 138 T C 1.020 175.755 174.700 0.059 0.000 0.992 138 T CA -0.166 61.938 62.100 0.008 0.000 1.015 138 T CB 0.526 69.403 68.868 0.016 0.000 1.044 138 T HN 0.535 nan 8.240 nan 0.000 0.520 139 Y N 2.504 122.837 120.300 0.055 0.000 2.097 139 Y HA 0.026 4.576 4.550 0.000 0.000 0.282 139 Y C -0.679 175.280 175.900 0.098 0.000 1.152 139 Y CA 1.849 60.040 58.100 0.151 0.000 1.136 139 Y CB -1.188 37.347 38.460 0.125 0.000 0.975 139 Y HN 0.526 nan 8.280 nan 0.000 0.498 140 P HA -0.169 nan 4.420 nan 0.000 0.218 140 P C 1.082 178.321 177.300 -0.101 0.000 1.149 140 P CA 1.737 64.854 63.100 0.028 0.000 0.817 140 P CB -0.092 31.659 31.700 0.084 0.000 0.785 141 Q N -0.208 119.528 119.800 -0.106 0.000 2.030 141 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 141 Q C 2.513 178.373 176.000 -0.233 0.000 0.986 141 Q CA 1.995 57.712 55.803 -0.144 0.000 0.843 141 Q CB -1.024 27.592 28.738 -0.203 0.000 0.904 141 Q HN 0.262 nan 8.270 nan 0.000 0.420 142 G N 0.782 109.323 108.800 -0.432 0.000 2.446 142 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 142 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 142 G C 1.331 175.511 174.900 -1.201 0.000 1.168 142 G CA 0.782 45.400 45.100 -0.803 0.000 0.771 142 G HN 0.277 nan 8.290 nan 0.000 0.551 143 L N 1.377 121.990 121.223 -1.016 0.000 2.079 143 L HA 0.104 4.445 4.340 0.000 0.000 0.210 143 L C 3.004 179.691 176.870 -0.305 0.000 1.081 143 L CA 2.053 56.552 54.840 -0.568 0.000 0.752 143 L CB -0.587 41.291 42.059 -0.302 0.000 0.896 143 L HN 0.244 nan 8.230 nan 0.000 0.433 144 A N -1.181 121.499 122.820 -0.234 0.000 1.969 144 A HA -0.204 4.116 4.320 0.000 0.000 0.218 144 A C 2.267 179.768 177.584 -0.137 0.000 1.169 144 A CA 1.826 53.785 52.037 -0.131 0.000 0.635 144 A CB -0.576 18.378 19.000 -0.077 0.000 0.810 144 A HN 0.526 nan 8.150 nan 0.000 0.445 145 M N 0.172 119.679 119.600 -0.154 0.000 2.156 145 M HA 0.110 4.590 4.480 0.000 0.000 0.264 145 M C 2.104 178.282 176.300 -0.202 0.000 1.067 145 M CA 1.580 56.772 55.300 -0.180 0.000 1.131 145 M CB -0.600 31.900 32.600 -0.166 0.000 1.368 145 M HN 0.330 nan 8.290 nan 0.000 0.416 146 A N 0.305 123.008 122.820 -0.195 0.000 1.865 146 A HA -0.259 4.061 4.320 0.000 0.000 0.217 146 A C 2.279 179.786 177.584 -0.128 0.000 1.191 146 A CA 2.311 54.269 52.037 -0.132 0.000 0.623 146 A CB -0.969 17.976 19.000 -0.091 0.000 0.826 146 A HN 0.626 nan 8.150 nan 0.000 0.444 147 K N -0.321 120.007 120.400 -0.120 0.000 2.063 147 K HA -0.225 4.095 4.320 0.000 0.000 0.208 147 K C 2.101 178.625 176.600 -0.127 0.000 1.048 147 K CA 1.801 58.030 56.287 -0.095 0.000 0.928 147 K CB -0.177 32.280 32.500 -0.072 0.000 0.713 147 K HN 0.655 nan 8.250 nan 0.000 0.442 148 E N 0.804 120.907 120.200 -0.162 0.000 2.106 148 E HA -0.160 4.190 4.350 0.000 0.000 0.192 148 E C 1.711 178.118 176.600 -0.323 0.000 0.984 148 E CA 1.380 57.665 56.400 -0.191 0.000 0.806 148 E CB -0.113 29.477 29.700 -0.184 0.000 0.750 148 E HN 0.611 nan 8.360 nan 0.000 0.458 149 I N -3.433 116.863 120.570 -0.456 0.000 3.812 149 I HA 0.396 4.566 4.170 0.000 0.000 0.320 149 I C 1.098 176.880 176.117 -0.558 0.000 1.276 149 I CA 0.423 61.153 61.300 -0.950 0.000 1.164 149 I CB 0.267 37.639 38.000 -1.047 0.000 1.009 149 I HN 0.143 nan 8.210 nan 0.000 0.431 150 G N 1.746 110.392 108.800 -0.256 0.000 2.198 150 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 150 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 150 G C 0.457 175.325 174.900 -0.054 0.000 1.025 150 G CA 0.133 45.171 45.100 -0.103 0.000 0.769 150 G HN 0.952 nan 8.290 nan 0.000 0.507 151 A N -1.236 121.543 122.820 -0.069 0.000 2.448 151 A HA 0.647 4.968 4.320 0.000 0.000 0.239 151 A C 1.511 179.102 177.584 0.011 0.000 1.080 151 A CA 0.711 52.744 52.037 -0.007 0.000 0.779 151 A CB 0.905 19.912 19.000 0.011 0.000 1.026 151 A HN 1.016 nan 8.150 nan 0.000 0.499 152 V N 0.392 120.322 119.914 0.027 0.000 3.125 152 V HA 0.152 4.272 4.120 0.000 0.000 0.249 152 V C 0.528 176.642 176.094 0.033 0.000 1.113 152 V CA 1.345 63.660 62.300 0.026 0.000 1.106 152 V CB -0.179 31.658 31.823 0.024 0.000 0.768 152 V HN 0.742 nan 8.190 nan 0.000 0.468 153 K N -0.759 119.668 120.400 0.045 0.000 2.546 153 K HA 0.366 4.686 4.320 0.000 0.000 0.264 153 K C -1.913 174.757 176.600 0.117 0.000 0.937 153 K CA -0.578 55.745 56.287 0.060 0.000 0.833 153 K CB 2.447 34.958 32.500 0.018 0.000 1.378 153 K HN -0.015 nan 8.250 nan 0.000 0.432 154 Y N 2.863 123.155 120.300 -0.014 0.000 2.352 154 Y HA 0.640 5.190 4.550 0.000 0.000 0.339 154 Y C -1.304 174.591 175.900 -0.009 0.000 0.992 154 Y CA -1.028 57.056 58.100 -0.027 0.000 1.100 154 Y CB 0.858 39.268 38.460 -0.083 0.000 1.192 154 Y HN 0.429 nan 8.280 nan 0.000 0.458 155 L N 6.412 127.282 121.223 -0.589 0.000 2.516 155 L HA 0.415 4.756 4.340 0.000 0.000 0.267 155 L C -0.912 175.644 176.870 -0.524 0.000 0.957 155 L CA -0.675 53.882 54.840 -0.472 0.000 0.860 155 L CB 2.335 44.245 42.059 -0.249 0.000 1.265 155 L HN 0.618 nan 8.230 nan 0.000 0.403 156 E N 2.161 122.093 120.200 -0.446 0.000 2.248 156 E HA 0.738 5.088 4.350 0.000 0.000 0.272 156 E C -0.812 175.675 176.600 -0.188 0.000 1.008 156 E CA -0.556 55.662 56.400 -0.302 0.000 0.856 156 E CB 2.384 31.972 29.700 -0.187 0.000 1.120 156 E HN 0.676 nan 8.360 nan 0.000 0.397 157 C N -0.702 118.503 119.300 -0.158 0.000 3.224 157 C HA 0.614 5.074 4.460 0.000 0.000 0.348 157 C C -0.837 174.101 174.990 -0.086 0.000 1.242 157 C CA -1.123 57.831 59.018 -0.108 0.000 1.180 157 C CB 0.843 28.521 27.740 -0.104 0.000 1.458 157 C HN 0.638 nan 8.230 nan 0.000 0.485 158 S N 0.538 116.206 115.700 -0.055 0.000 2.478 158 S HA 0.675 5.145 4.470 0.000 0.000 0.312 158 S C 0.909 175.511 174.600 0.004 0.000 1.094 158 S CA 0.290 58.468 58.200 -0.037 0.000 1.081 158 S CB 1.552 64.716 63.200 -0.059 0.000 1.007 158 S HN 2.272 nan 8.310 nan 0.000 0.475 159 A N 4.692 127.550 122.820 0.064 0.000 2.019 159 A HA 0.019 4.339 4.320 0.000 0.000 0.219 159 A C 1.841 179.542 177.584 0.195 0.000 1.164 159 A CA 1.237 53.376 52.037 0.169 0.000 0.644 159 A CB -0.646 18.503 19.000 0.248 0.000 0.805 159 A HN 0.831 nan 8.150 nan 0.000 0.449 160 L N 0.392 121.576 121.223 -0.064 0.000 1.973 160 L HA -0.090 4.250 4.340 0.000 0.000 0.208 160 L C 2.649 179.377 176.870 -0.236 0.000 1.073 160 L CA 2.993 57.529 54.840 -0.505 0.000 0.746 160 L CB -1.195 40.463 42.059 -0.667 0.000 0.891 160 L HN 0.511 nan 8.230 nan 0.000 0.433 161 T N -3.661 110.805 114.554 -0.148 0.000 3.148 161 T HA -0.012 4.339 4.350 0.000 0.000 0.253 161 T C 0.939 175.618 174.700 -0.035 0.000 1.134 161 T CA 0.489 62.536 62.100 -0.088 0.000 1.051 161 T CB -0.250 68.570 68.868 -0.079 0.000 0.959 161 T HN 0.569 nan 8.240 nan 0.000 0.525 162 Q N -0.325 119.471 119.800 -0.007 0.000 2.406 162 Q HA -0.227 4.113 4.340 0.000 0.000 0.236 162 Q C 0.358 176.370 176.000 0.020 0.000 0.799 162 Q CA 0.650 56.471 55.803 0.031 0.000 1.286 162 Q CB -1.537 27.226 28.738 0.042 0.000 1.615 162 Q HN 0.707 nan 8.270 nan 0.000 0.621 163 R N 0.735 121.230 120.500 -0.008 0.000 2.489 163 R HA 0.219 4.559 4.340 0.000 0.000 0.287 163 R C 1.166 177.454 176.300 -0.021 0.000 1.053 163 R CA 1.297 57.387 56.100 -0.018 0.000 1.036 163 R CB 0.078 30.357 30.300 -0.035 0.000 0.966 163 R HN 0.370 nan 8.270 nan 0.000 0.432 164 G N 3.867 112.656 108.800 -0.018 0.000 2.258 164 G HA2 -0.286 3.674 3.960 0.000 0.000 0.274 164 G HA3 -0.286 3.674 3.960 0.000 0.000 0.274 164 G C 0.296 175.179 174.900 -0.028 0.000 1.021 164 G CA 0.473 45.554 45.100 -0.032 0.000 0.798 164 G HN 0.583 nan 8.290 nan 0.000 0.507 165 L N -0.529 120.708 121.223 0.023 0.000 2.253 165 L HA 0.392 4.732 4.340 0.000 0.000 0.205 165 L C 2.474 179.430 176.870 0.143 0.000 1.078 165 L CA 2.088 56.969 54.840 0.068 0.000 0.805 165 L CB -0.362 41.776 42.059 0.131 0.000 0.963 165 L HN 0.149 nan 8.230 nan 0.000 0.459 166 K N -0.555 119.952 120.400 0.178 0.000 2.026 166 K HA -0.121 4.199 4.320 0.000 0.000 0.208 166 K C 1.855 178.530 176.600 0.124 0.000 1.048 166 K CA 1.908 58.337 56.287 0.237 0.000 0.929 166 K CB -0.505 32.105 32.500 0.184 0.000 0.713 166 K HN 0.407 nan 8.250 nan 0.000 0.439 167 T N 1.542 116.120 114.554 0.041 0.000 2.685 167 T HA -0.150 4.200 4.350 0.000 0.000 0.268 167 T C 2.096 176.744 174.700 -0.086 0.000 1.034 167 T CA 1.527 63.619 62.100 -0.013 0.000 1.149 167 T CB -0.451 68.396 68.868 -0.036 0.000 0.860 167 T HN -0.057 nan 8.240 nan 0.000 0.449 168 V N 0.627 120.430 119.914 -0.185 0.000 2.287 168 V HA -0.162 3.958 4.120 0.000 0.000 0.248 168 V C 2.127 177.911 176.094 -0.516 0.000 1.053 168 V CA 1.802 63.854 62.300 -0.414 0.000 1.027 168 V CB -0.733 30.698 31.823 -0.654 0.000 0.646 168 V HN 0.437 nan 8.190 nan 0.000 0.447 169 F N -0.301 119.516 119.950 -0.221 0.000 2.416 169 F HA 0.005 4.533 4.527 0.000 0.000 0.296 169 F C 2.183 177.947 175.800 -0.060 0.000 1.099 169 F CA 0.787 58.658 58.000 -0.214 0.000 1.427 169 F CB -0.478 38.217 39.000 -0.509 0.000 1.079 169 F HN 0.159 nan 8.300 nan 0.000 0.536 170 D N 0.517 120.983 120.400 0.110 0.000 2.087 170 D HA -0.154 4.487 4.640 0.000 0.000 0.192 170 D C 2.113 178.438 176.300 0.041 0.000 0.993 170 D CA 1.311 55.365 54.000 0.090 0.000 0.828 170 D CB -0.275 40.569 40.800 0.073 0.000 0.968 170 D HN 0.196 nan 8.370 nan 0.000 0.448 171 E N 0.478 120.673 120.200 -0.008 0.000 2.204 171 E HA -0.068 4.282 4.350 0.000 0.000 0.194 171 E C 1.969 178.557 176.600 -0.019 0.000 0.989 171 E CA 0.469 56.859 56.400 -0.017 0.000 0.824 171 E CB -0.060 29.616 29.700 -0.040 0.000 0.756 171 E HN 0.188 nan 8.360 nan 0.000 0.477 172 A N 1.299 124.093 122.820 -0.043 0.000 1.877 172 A HA -0.149 4.171 4.320 0.000 0.000 0.216 172 A C 2.302 179.908 177.584 0.036 0.000 1.186 172 A CA 1.040 53.063 52.037 -0.024 0.000 0.620 172 A CB -0.646 18.318 19.000 -0.061 0.000 0.822 172 A HN 0.158 nan 8.150 nan 0.000 0.443 173 I N -0.646 119.966 120.570 0.069 0.000 2.163 173 I HA -0.299 3.871 4.170 0.000 0.000 0.243 173 I C 2.719 178.870 176.117 0.056 0.000 1.085 173 I CA 1.476 62.824 61.300 0.081 0.000 1.347 173 I CB -0.333 37.730 38.000 0.104 0.000 1.044 173 I HN 0.292 nan 8.210 nan 0.000 0.408 174 R N 0.645 121.172 120.500 0.045 0.000 2.152 174 R HA -0.090 4.250 4.340 0.000 0.000 0.232 174 R C 2.186 178.503 176.300 0.029 0.000 1.117 174 R CA 1.303 57.424 56.100 0.035 0.000 0.981 174 R CB -0.384 29.933 30.300 0.028 0.000 0.870 174 R HN 0.365 nan 8.270 nan 0.000 0.451 175 A N 0.485 123.321 122.820 0.025 0.000 2.206 175 A HA 0.014 4.334 4.320 0.000 0.000 0.211 175 A C 2.013 179.614 177.584 0.028 0.000 1.158 175 A CA 0.596 52.647 52.037 0.024 0.000 0.761 175 A CB 0.141 19.152 19.000 0.019 0.000 0.801 175 A HN 0.085 nan 8.150 nan 0.000 0.473 176 V N -0.573 119.361 119.914 0.034 0.000 2.949 176 V HA -0.028 4.092 4.120 0.000 0.000 0.245 176 V C 2.208 178.321 176.094 0.032 0.000 1.086 176 V CA 0.903 63.224 62.300 0.034 0.000 1.097 176 V CB -0.519 31.330 31.823 0.043 0.000 0.762 176 V HN 0.540 nan 8.190 nan 0.000 0.470 177 L N 0.035 121.278 121.223 0.034 0.000 2.291 177 L HA 0.017 4.357 4.340 0.000 0.000 0.214 177 L C 0.396 177.281 176.870 0.025 0.000 1.120 177 L CA 0.610 55.468 54.840 0.031 0.000 0.799 177 L CB -0.297 41.782 42.059 0.034 0.000 0.925 177 L HN 0.445 nan 8.230 nan 0.000 0.446 178 C N 0.033 119.347 119.300 0.024 0.000 2.949 178 C HA 0.491 4.951 4.460 0.000 0.000 0.306 178 C C -1.903 173.099 174.990 0.020 0.000 1.045 178 C CA -1.747 57.283 59.018 0.021 0.000 1.414 178 C CB -0.074 27.678 27.740 0.020 0.000 1.854 178 C HN 0.126 nan 8.230 nan 0.000 0.487 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.110 63.100 0.017 0.000 0.800 179 P CB 0.000 31.710 31.700 0.017 0.000 0.726