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 1nzk_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG IKKNGSVKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.821 175.800 0.035 0.000 0.967 1 F CA 0.000 58.021 58.000 0.035 0.000 1.383 1 F CB 0.000 39.015 39.000 0.025 0.000 1.145 2 N N 3.247 121.950 118.700 0.005 0.000 2.452 2 N HA 0.363 5.104 4.740 0.000 0.000 0.266 2 N C -0.456 174.968 175.510 -0.144 0.000 1.175 2 N CA 0.325 53.351 53.050 -0.040 0.000 0.945 2 N CB 1.219 39.712 38.487 0.011 0.000 1.063 2 N HN 0.285 nan 8.380 nan 0.000 0.472 3 L N 3.938 125.050 121.223 -0.185 0.000 2.334 3 L HA 0.543 4.883 4.340 0.000 0.000 0.275 3 L C -1.927 174.875 176.870 -0.113 0.000 1.036 3 L CA -1.828 52.888 54.840 -0.207 0.000 0.807 3 L CB 1.408 43.306 42.059 -0.270 0.000 1.231 3 L HN 0.270 nan 8.230 nan 0.000 0.438 4 P HA 0.402 nan 4.420 nan 0.000 0.282 4 P C -2.654 174.600 177.300 -0.076 0.000 1.259 4 P CA -1.584 61.470 63.100 -0.077 0.000 0.826 4 P CB 0.107 31.764 31.700 -0.073 0.000 1.064 5 P HA 0.494 nan 4.420 nan 0.000 0.274 5 P C 0.049 177.296 177.300 -0.089 0.000 1.246 5 P CA 0.309 63.366 63.100 -0.072 0.000 0.795 5 P CB 0.244 31.912 31.700 -0.053 0.000 1.006 6 G N 0.354 109.086 108.800 -0.114 0.000 2.459 6 G HA2 0.136 4.096 3.960 0.000 0.000 0.685 6 G HA3 0.136 4.096 3.960 0.000 0.000 0.685 6 G C -1.240 173.487 174.900 -0.288 0.000 1.303 6 G CA -0.436 44.576 45.100 -0.147 0.000 0.907 6 G HN 1.005 nan 8.290 nan 0.000 0.632 7 N N -2.126 116.394 118.700 -0.300 0.000 2.653 7 N HA 0.738 5.478 4.740 0.000 0.000 0.294 7 N C 0.007 175.248 175.510 -0.449 0.000 1.305 7 N CA -1.028 51.750 53.050 -0.453 0.000 0.827 7 N CB 1.118 39.488 38.487 -0.196 0.000 1.415 7 N HN 0.474 nan 8.380 nan 0.000 0.546 8 Y N -1.486 118.845 120.300 0.053 0.000 2.555 8 Y HA 0.417 4.967 4.550 0.000 0.000 0.259 8 Y C 1.280 177.213 175.900 0.055 0.000 1.179 8 Y CA -0.621 57.517 58.100 0.063 0.000 1.230 8 Y CB 0.046 38.552 38.460 0.077 0.000 1.146 8 Y HN 0.494 nan 8.280 nan 0.000 0.526 9 K N 1.642 122.117 120.400 0.124 0.000 1.987 9 K HA -0.129 4.191 4.320 0.000 0.000 0.216 9 K C 1.448 178.098 176.600 0.083 0.000 1.051 9 K CA 1.945 58.287 56.287 0.091 0.000 0.942 9 K CB -0.255 32.275 32.500 0.049 0.000 0.722 9 K HN 0.218 nan 8.250 nan 0.000 0.444 10 K N 1.889 122.330 120.400 0.068 0.000 2.098 10 K HA 0.303 4.623 4.320 0.000 0.000 0.258 10 K C -2.675 173.971 176.600 0.077 0.000 0.973 10 K CA -2.132 54.188 56.287 0.056 0.000 0.898 10 K CB -0.047 32.473 32.500 0.034 0.000 1.057 10 K HN -0.044 nan 8.250 nan 0.000 0.447 11 P HA 0.252 nan 4.420 nan 0.000 0.273 11 P C -0.869 176.477 177.300 0.076 0.000 1.250 11 P CA -0.137 63.002 63.100 0.064 0.000 0.793 11 P CB 0.438 32.143 31.700 0.008 0.000 1.011 12 K N -0.544 119.925 120.400 0.114 0.000 2.571 12 K HA 0.578 4.898 4.320 0.000 0.000 0.289 12 K C -1.171 175.550 176.600 0.203 0.000 1.028 12 K CA -1.036 55.331 56.287 0.134 0.000 0.895 12 K CB 0.739 33.330 32.500 0.151 0.000 1.534 12 K HN 0.188 nan 8.250 nan 0.000 0.421 13 L N 1.140 122.490 121.223 0.211 0.000 2.334 13 L HA 0.502 4.842 4.340 0.000 0.000 0.275 13 L C -0.401 176.707 176.870 0.397 0.000 1.036 13 L CA -1.203 53.828 54.840 0.318 0.000 0.807 13 L CB 0.944 43.161 42.059 0.263 0.000 1.231 13 L HN 0.398 nan 8.230 nan 0.000 0.438 14 L N 2.813 124.310 121.223 0.456 0.000 2.313 14 L HA 0.333 4.673 4.340 0.000 0.000 0.273 14 L C -0.935 176.305 176.870 0.616 0.000 1.028 14 L CA -0.460 54.618 54.840 0.397 0.000 0.871 14 L CB 0.651 42.701 42.059 -0.015 0.000 1.242 14 L HN 0.463 nan 8.230 nan 0.000 0.434 15 Y N 3.287 123.855 120.300 0.446 0.000 2.365 15 Y HA 0.242 4.792 4.550 0.000 0.000 0.340 15 Y C -0.043 175.897 175.900 0.067 0.000 1.016 15 Y CA -0.411 57.810 58.100 0.202 0.000 1.196 15 Y CB 1.111 39.628 38.460 0.094 0.000 1.167 15 Y HN 0.550 nan 8.280 nan 0.000 0.509 16 C N 7.141 125.992 119.300 -0.748 0.000 2.246 16 C HA 0.249 4.709 4.460 0.000 0.000 0.329 16 C C 1.534 175.897 174.990 -1.046 0.000 1.221 16 C CA 0.206 58.646 59.018 -0.964 0.000 1.697 16 C CB -1.324 25.908 27.740 -0.846 0.000 2.312 16 C HN 1.069 nan 8.230 nan 0.000 0.509 17 S N 4.273 119.524 115.700 -0.748 0.000 2.442 17 S HA -0.179 4.292 4.470 0.000 0.000 0.236 17 S C 1.687 176.077 174.600 -0.350 0.000 1.007 17 S CA 1.634 59.568 58.200 -0.444 0.000 0.965 17 S CB -0.447 62.685 63.200 -0.113 0.000 0.773 17 S HN 0.875 nan 8.310 nan 0.000 0.504 18 N N 2.745 121.219 118.700 -0.378 0.000 2.007 18 N HA -0.059 4.681 4.740 0.000 0.000 0.197 18 N C 1.571 176.970 175.510 -0.186 0.000 1.050 18 N CA 2.136 55.033 53.050 -0.255 0.000 0.856 18 N CB -0.973 37.363 38.487 -0.252 0.000 1.050 18 N HN 0.521 nan 8.380 nan 0.000 0.423 19 G N -2.874 105.825 108.800 -0.168 0.000 3.192 19 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 19 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 19 G C 0.406 175.000 174.900 -0.510 0.000 1.084 19 G CA 0.228 45.225 45.100 -0.173 0.000 0.784 19 G HN 0.664 nan 8.290 nan 0.000 0.540 20 G N 0.420 108.903 108.800 -0.528 0.000 2.326 20 G HA2 -0.195 3.765 3.960 0.000 0.000 0.286 20 G HA3 -0.195 3.765 3.960 0.000 0.000 0.286 20 G C -0.339 174.145 174.900 -0.693 0.000 1.096 20 G CA 0.070 44.832 45.100 -0.563 0.000 1.003 20 G HN 0.755 nan 8.290 nan 0.000 0.503 21 H N -1.487 117.274 119.070 -0.515 0.000 2.622 21 H HA 0.679 5.235 4.556 0.000 0.000 0.363 21 H C -0.387 174.758 175.328 -0.304 0.000 1.151 21 H CA -0.910 54.955 56.048 -0.305 0.000 1.184 21 H CB 1.088 30.769 29.762 -0.134 0.000 1.643 21 H HN 0.137 nan 8.280 nan 0.000 0.531 22 F N 1.802 121.927 119.950 0.293 0.000 2.411 22 F HA 0.158 4.685 4.527 0.000 0.000 0.350 22 F C 0.180 176.146 175.800 0.278 0.000 1.114 22 F CA -0.859 57.324 58.000 0.304 0.000 1.135 22 F CB 0.559 39.721 39.000 0.271 0.000 1.120 22 F HN 0.313 nan 8.300 nan 0.000 0.495 23 L N 4.866 126.364 121.223 0.459 0.000 2.543 23 L HA 0.139 4.479 4.340 0.000 0.000 0.285 23 L C 0.029 177.147 176.870 0.414 0.000 1.236 23 L CA 0.605 55.639 54.840 0.323 0.000 0.871 23 L CB 0.101 42.216 42.059 0.093 0.000 1.121 23 L HN 0.757 nan 8.230 nan 0.000 0.501 24 R N 5.218 125.900 120.500 0.304 0.000 2.564 24 R HA 0.576 4.916 4.340 0.000 0.000 0.284 24 R C -1.691 174.753 176.300 0.241 0.000 1.031 24 R CA -0.640 55.650 56.100 0.317 0.000 0.904 24 R CB 1.045 31.477 30.300 0.221 0.000 1.199 24 R HN 0.738 nan 8.270 nan 0.000 0.443 25 I N 6.376 127.110 120.570 0.273 0.000 2.382 25 I HA 0.258 4.428 4.170 0.000 0.000 0.285 25 I C -0.081 176.045 176.117 0.016 0.000 1.007 25 I CA -0.716 60.680 61.300 0.160 0.000 1.142 25 I CB 1.519 39.657 38.000 0.229 0.000 1.289 25 I HN 0.454 nan 8.210 nan 0.000 0.453 26 L N 7.600 128.780 121.223 -0.072 0.000 2.475 26 L HA 0.278 4.618 4.340 0.000 0.000 0.253 26 L C -1.220 175.534 176.870 -0.194 0.000 1.198 26 L CA -1.372 53.310 54.840 -0.263 0.000 0.814 26 L CB 0.289 42.227 42.059 -0.202 0.000 1.134 26 L HN 0.320 nan 8.230 nan 0.000 0.478 27 P HA -0.171 nan 4.420 nan 0.000 0.218 27 P C 0.582 177.858 177.300 -0.041 0.000 1.148 27 P CA 1.174 64.210 63.100 -0.106 0.000 0.822 27 P CB -0.062 31.590 31.700 -0.080 0.000 0.784 28 D N -1.857 118.516 120.400 -0.044 0.000 2.349 28 D HA 0.048 4.688 4.640 0.000 0.000 0.224 28 D C 1.439 177.751 176.300 0.020 0.000 1.029 28 D CA 0.835 54.830 54.000 -0.008 0.000 0.879 28 D CB -0.852 39.941 40.800 -0.011 0.000 0.906 28 D HN 0.258 nan 8.370 nan 0.000 0.528 29 G N -0.686 108.129 108.800 0.025 0.000 2.176 29 G HA2 -0.246 3.714 3.960 0.000 0.000 0.232 29 G HA3 -0.246 3.714 3.960 0.000 0.000 0.232 29 G C 0.400 175.352 174.900 0.086 0.000 0.986 29 G CA 0.175 45.322 45.100 0.078 0.000 0.643 29 G HN 0.450 nan 8.290 nan 0.000 0.522 30 T N 1.167 115.746 114.554 0.041 0.000 2.916 30 T HA 0.459 4.809 4.350 0.000 0.000 0.303 30 T C 0.400 175.125 174.700 0.042 0.000 1.025 30 T CA 0.371 62.495 62.100 0.039 0.000 1.142 30 T CB 2.117 70.991 68.868 0.009 0.000 0.947 30 T HN 0.581 nan 8.240 nan 0.000 0.544 31 V N 4.873 124.818 119.914 0.052 0.000 2.495 31 V HA 0.632 4.752 4.120 0.000 0.000 0.298 31 V C -0.240 175.871 176.094 0.027 0.000 1.031 31 V CA -0.782 61.546 62.300 0.047 0.000 0.871 31 V CB 1.708 33.555 31.823 0.040 0.000 0.988 31 V HN 1.098 nan 8.190 nan 0.000 0.432 32 D N 2.892 123.313 120.400 0.034 0.000 3.103 32 D HA 0.593 5.233 4.640 0.000 0.000 0.337 32 D C -0.276 176.039 176.300 0.026 0.000 1.356 32 D CA -0.225 53.777 54.000 0.004 0.000 0.951 32 D CB 1.464 42.257 40.800 -0.011 0.000 1.438 32 D HN 0.732 nan 8.370 nan 0.000 0.562 33 G N -1.680 107.097 108.800 -0.039 0.000 2.519 33 G HA2 0.560 4.521 3.960 0.000 0.000 0.307 33 G HA3 0.560 4.521 3.960 0.000 0.000 0.307 33 G C -1.345 173.613 174.900 0.096 0.000 1.266 33 G CA -0.551 44.556 45.100 0.011 0.000 0.970 33 G HN 0.508 nan 8.290 nan 0.000 0.481 34 T N -0.410 114.322 114.554 0.296 0.000 2.933 34 T HA 0.396 4.746 4.350 0.000 0.000 0.305 34 T C 0.807 175.759 174.700 0.420 0.000 1.092 34 T CA -0.663 61.642 62.100 0.343 0.000 1.008 34 T CB 1.499 70.520 68.868 0.255 0.000 1.102 34 T HN 0.425 nan 8.240 nan 0.000 0.469 35 R N 1.304 121.994 120.500 0.317 0.000 2.276 35 R HA 0.090 4.430 4.340 0.000 0.000 0.196 35 R C 0.017 176.535 176.300 0.364 0.000 0.961 35 R CA -0.074 56.173 56.100 0.245 0.000 1.024 35 R CB 0.103 30.446 30.300 0.072 0.000 0.940 35 R HN 0.514 nan 8.270 nan 0.000 0.480 36 D N 1.523 122.099 120.400 0.292 0.000 2.346 36 D HA -0.045 4.595 4.640 0.000 0.000 0.267 36 D C 1.019 177.413 176.300 0.156 0.000 1.320 36 D CA 0.114 54.230 54.000 0.195 0.000 0.951 36 D CB 0.783 41.661 40.800 0.132 0.000 1.079 36 D HN -0.122 nan 8.370 nan 0.000 0.509 37 R N 2.135 122.692 120.500 0.096 0.000 2.189 37 R HA -0.112 4.228 4.340 0.000 0.000 0.223 37 R C 1.747 177.950 176.300 -0.162 0.000 1.092 37 R CA 1.622 57.624 56.100 -0.165 0.000 0.989 37 R CB -0.144 30.083 30.300 -0.121 0.000 0.876 37 R HN 0.367 nan 8.270 nan 0.000 0.457 38 S N -0.654 115.007 115.700 -0.065 0.000 2.603 38 S HA -0.031 4.439 4.470 0.000 0.000 0.220 38 S C 0.461 175.017 174.600 -0.072 0.000 0.967 38 S CA -0.150 58.009 58.200 -0.069 0.000 0.920 38 S CB -0.312 62.866 63.200 -0.036 0.000 0.773 38 S HN 0.322 nan 8.310 nan 0.000 0.529 39 D N 1.423 121.792 120.400 -0.050 0.000 2.472 39 D HA -0.019 4.621 4.640 0.000 0.000 0.237 39 D C 0.401 176.624 176.300 -0.130 0.000 1.141 39 D CA 0.246 54.227 54.000 -0.032 0.000 0.875 39 D CB 0.715 41.548 40.800 0.056 0.000 1.192 39 D HN 0.167 nan 8.370 nan 0.000 0.450 40 Q N 1.926 121.589 119.800 -0.229 0.000 2.403 40 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 40 Q C 0.092 175.717 176.000 -0.625 0.000 0.932 40 Q CA 0.557 56.105 55.803 -0.426 0.000 0.945 40 Q CB 0.028 28.476 28.738 -0.483 0.000 1.045 40 Q HN 0.537 nan 8.270 nan 0.000 0.511 41 H N -0.855 118.147 119.070 -0.114 0.000 2.475 41 H HA 0.227 4.783 4.556 0.000 0.000 0.276 41 H C 1.085 176.278 175.328 -0.225 0.000 1.126 41 H CA -0.049 55.905 56.048 -0.156 0.000 1.023 41 H CB 0.224 29.945 29.762 -0.068 0.000 1.669 41 H HN 0.138 nan 8.280 nan 0.000 0.573 42 I N -2.252 118.212 120.570 -0.177 0.000 4.025 42 I HA 0.271 4.442 4.170 0.000 0.000 0.336 42 I C -0.477 175.406 176.117 -0.391 0.000 1.390 42 I CA -0.476 60.739 61.300 -0.142 0.000 1.099 42 I CB 0.374 38.397 38.000 0.038 0.000 1.049 42 I HN -0.115 nan 8.210 nan 0.000 0.394 43 Q N 1.708 121.146 119.800 -0.604 0.000 2.278 43 Q HA 0.619 4.959 4.340 0.000 0.000 0.257 43 Q C -1.328 174.165 176.000 -0.845 0.000 0.928 43 Q CA 0.150 55.651 55.803 -0.503 0.000 0.932 43 Q CB 1.393 29.958 28.738 -0.289 0.000 1.221 43 Q HN 0.245 nan 8.270 nan 0.000 0.434 44 F N 0.560 120.490 119.950 -0.034 0.000 2.563 44 F HA 0.409 4.936 4.527 0.000 0.000 0.316 44 F C -0.004 175.778 175.800 -0.029 0.000 1.076 44 F CA -1.130 56.839 58.000 -0.052 0.000 0.921 44 F CB 1.896 40.849 39.000 -0.078 0.000 1.209 44 F HN 0.273 nan 8.300 nan 0.000 0.462 45 Q N 2.576 122.465 119.800 0.148 0.000 2.400 45 Q HA 0.554 4.894 4.340 0.000 0.000 0.255 45 Q C -1.623 174.453 176.000 0.126 0.000 1.008 45 Q CA -0.365 55.502 55.803 0.106 0.000 0.841 45 Q CB 0.882 29.649 28.738 0.047 0.000 1.220 45 Q HN 0.588 nan 8.270 nan 0.000 0.474 46 L N 2.489 123.799 121.223 0.145 0.000 2.375 46 L HA 0.677 5.017 4.340 0.000 0.000 0.271 46 L C -0.179 176.686 176.870 -0.009 0.000 1.107 46 L CA 0.212 55.101 54.840 0.082 0.000 0.806 46 L CB 1.669 43.812 42.059 0.139 0.000 1.146 46 L HN 0.837 nan 8.230 nan 0.000 0.447 47 S N 0.935 116.550 115.700 -0.142 0.000 2.541 47 S HA 0.905 5.375 4.470 0.000 0.000 0.271 47 S C -0.887 173.529 174.600 -0.306 0.000 1.133 47 S CA -0.750 57.346 58.200 -0.173 0.000 0.876 47 S CB 1.582 64.831 63.200 0.081 0.000 1.105 47 S HN 0.789 nan 8.310 nan 0.000 0.470 48 A N 1.219 123.843 122.820 -0.328 0.000 2.310 48 A HA 0.761 5.081 4.320 0.000 0.000 0.299 48 A C 0.640 178.211 177.584 -0.022 0.000 1.147 48 A CA -0.344 51.564 52.037 -0.215 0.000 0.818 48 A CB 0.913 19.861 19.000 -0.087 0.000 1.096 48 A HN 0.928 nan 8.150 nan 0.000 0.495 49 E N 1.122 121.287 120.200 -0.058 0.000 2.275 49 E HA 0.242 4.593 4.350 0.000 0.000 0.239 49 E C 0.573 177.180 176.600 0.013 0.000 0.897 49 E CA 0.948 57.342 56.400 -0.010 0.000 1.044 49 E CB -0.048 29.573 29.700 -0.133 0.000 1.416 49 E HN 0.619 nan 8.360 nan 0.000 0.513 50 S N -0.235 115.465 115.700 0.000 0.000 2.738 50 S HA 0.407 4.877 4.470 0.000 0.000 0.284 50 S C -0.429 174.221 174.600 0.084 0.000 1.146 50 S CA -0.758 57.468 58.200 0.044 0.000 0.997 50 S CB 1.426 64.649 63.200 0.038 0.000 1.081 50 S HN 0.183 nan 8.310 nan 0.000 0.553 51 V N 1.857 121.853 119.914 0.137 0.000 2.509 51 V HA 0.336 4.456 4.120 0.000 0.000 0.297 51 V C 1.468 177.699 176.094 0.228 0.000 1.014 51 V CA 1.525 63.945 62.300 0.200 0.000 1.127 51 V CB -0.481 31.505 31.823 0.272 0.000 0.925 51 V HN 1.289 nan 8.190 nan 0.000 0.480 52 G N 3.912 112.783 108.800 0.118 0.000 2.176 52 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 52 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 52 G C -0.017 174.914 174.900 0.052 0.000 0.979 52 G CA 0.212 45.327 45.100 0.024 0.000 0.641 52 G HN 0.691 nan 8.290 nan 0.000 0.530 53 E N -0.156 120.066 120.200 0.037 0.000 2.183 53 E HA 0.623 4.973 4.350 0.000 0.000 0.271 53 E C 0.096 176.632 176.600 -0.107 0.000 0.919 53 E CA -0.464 55.915 56.400 -0.036 0.000 0.781 53 E CB 2.760 32.402 29.700 -0.097 0.000 1.140 53 E HN 0.815 nan 8.360 nan 0.000 0.402 54 V N -0.335 119.514 119.914 -0.108 0.000 3.130 54 V HA 0.562 4.682 4.120 0.000 0.000 0.310 54 V C -1.481 174.504 176.094 -0.181 0.000 1.158 54 V CA -0.930 61.273 62.300 -0.162 0.000 1.029 54 V CB 1.221 33.006 31.823 -0.063 0.000 1.057 54 V HN 0.548 nan 8.190 nan 0.000 0.436 55 Y N 1.553 121.866 120.300 0.021 0.000 2.409 55 Y HA 0.769 5.319 4.550 0.000 0.000 0.339 55 Y C 0.062 176.017 175.900 0.093 0.000 1.033 55 Y CA -1.078 57.097 58.100 0.125 0.000 1.094 55 Y CB 2.013 40.570 38.460 0.162 0.000 1.210 55 Y HN 0.579 nan 8.280 nan 0.000 0.456 56 I N 4.035 124.768 120.570 0.271 0.000 2.420 56 I HA 0.304 4.474 4.170 0.000 0.000 0.282 56 I C -0.592 175.563 176.117 0.064 0.000 1.019 56 I CA -0.665 60.644 61.300 0.015 0.000 1.130 56 I CB 1.064 38.850 38.000 -0.357 0.000 1.262 56 I HN 0.401 nan 8.210 nan 0.000 0.454 57 K N 5.118 125.536 120.400 0.030 0.000 2.244 57 K HA 0.394 4.714 4.320 0.000 0.000 0.260 57 K C -0.117 176.486 176.600 0.006 0.000 0.951 57 K CA -0.413 55.714 56.287 -0.265 0.000 0.826 57 K CB 1.741 33.814 32.500 -0.711 0.000 1.108 57 K HN 0.510 nan 8.250 nan 0.000 0.433 58 S N 2.777 118.469 115.700 -0.012 0.000 2.509 58 S HA -0.036 4.434 4.470 0.000 0.000 0.287 58 S C 1.271 175.757 174.600 -0.190 0.000 1.248 58 S CA 0.207 58.338 58.200 -0.115 0.000 1.089 58 S CB 0.415 63.587 63.200 -0.048 0.000 0.900 58 S HN 0.759 nan 8.310 nan 0.000 0.496 59 T N 1.928 116.334 114.554 -0.246 0.000 2.995 59 T HA -0.055 4.295 4.350 0.000 0.000 0.269 59 T C 1.356 175.969 174.700 -0.144 0.000 1.091 59 T CA 1.218 63.216 62.100 -0.170 0.000 1.128 59 T CB -0.248 68.525 68.868 -0.157 0.000 0.891 59 T HN 0.689 nan 8.240 nan 0.000 0.492 60 E N 1.655 121.760 120.200 -0.158 0.000 2.140 60 E HA -0.016 4.334 4.350 0.000 0.000 0.191 60 E C 2.192 178.771 176.600 -0.035 0.000 0.973 60 E CA 1.426 57.760 56.400 -0.110 0.000 0.829 60 E CB -0.138 29.467 29.700 -0.158 0.000 0.781 60 E HN 0.710 nan 8.360 nan 0.000 0.466 61 T N -4.501 110.042 114.554 -0.017 0.000 2.971 61 T HA 0.336 4.686 4.350 0.000 0.000 0.252 61 T C 1.570 176.254 174.700 -0.026 0.000 1.022 61 T CA 0.479 62.582 62.100 0.006 0.000 0.980 61 T CB 0.570 69.461 68.868 0.038 0.000 1.044 61 T HN 0.296 nan 8.240 nan 0.000 0.501 62 G N 1.370 110.123 108.800 -0.077 0.000 2.179 62 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 62 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 62 G C -0.074 174.728 174.900 -0.163 0.000 0.977 62 G CA 0.209 45.241 45.100 -0.113 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.533 63 Q N -0.738 119.000 119.800 -0.103 0.000 2.354 63 Q HA 0.570 4.911 4.340 0.000 0.000 0.244 63 Q C -0.540 175.350 176.000 -0.184 0.000 0.969 63 Q CA -0.241 55.538 55.803 -0.039 0.000 0.885 63 Q CB 0.715 29.481 28.738 0.047 0.000 1.241 63 Q HN 0.409 nan 8.270 nan 0.000 0.461 64 Y N 0.487 120.814 120.300 0.045 0.000 2.387 64 Y HA 0.274 4.824 4.550 0.000 0.000 0.336 64 Y C -0.161 175.739 175.900 -0.001 0.000 1.067 64 Y CA -0.930 57.196 58.100 0.044 0.000 1.114 64 Y CB 0.943 39.425 38.460 0.037 0.000 1.208 64 Y HN 0.485 nan 8.280 nan 0.000 0.458 65 L N 3.199 124.505 121.223 0.138 0.000 2.410 65 L HA 0.571 4.911 4.340 0.000 0.000 0.273 65 L C -0.235 176.728 176.870 0.155 0.000 1.152 65 L CA 0.371 55.222 54.840 0.018 0.000 0.855 65 L CB -0.296 41.636 42.059 -0.213 0.000 1.129 65 L HN 0.740 nan 8.230 nan 0.000 0.463 66 A N 6.230 129.004 122.820 -0.076 0.000 2.594 66 A HA 0.773 5.093 4.320 0.000 0.000 0.291 66 A C -1.240 176.262 177.584 -0.137 0.000 1.105 66 A CA -0.685 51.231 52.037 -0.201 0.000 0.694 66 A CB 1.488 20.050 19.000 -0.730 0.000 1.291 66 A HN 0.735 nan 8.150 nan 0.000 0.410 67 M N 2.209 121.836 119.600 0.044 0.000 2.263 67 M HA 0.421 4.901 4.480 0.000 0.000 0.295 67 M C -1.365 175.146 176.300 0.351 0.000 1.028 67 M CA -0.566 54.875 55.300 0.235 0.000 0.921 67 M CB 1.482 34.248 32.600 0.277 0.000 1.601 67 M HN 0.969 nan 8.290 nan 0.000 0.440 68 D N 2.172 122.825 120.400 0.422 0.000 2.433 68 D HA 0.193 4.833 4.640 0.000 0.000 0.255 68 D C 1.078 177.546 176.300 0.279 0.000 1.226 68 D CA 0.082 54.295 54.000 0.355 0.000 1.015 68 D CB 0.424 41.350 40.800 0.209 0.000 1.091 68 D HN 0.703 nan 8.370 nan 0.000 0.527 69 T N -3.747 110.969 114.554 0.269 0.000 2.977 69 T HA -0.152 4.198 4.350 0.000 0.000 0.271 69 T C 0.811 175.637 174.700 0.210 0.000 1.105 69 T CA 1.043 63.300 62.100 0.261 0.000 1.116 69 T CB -0.290 68.722 68.868 0.240 0.000 0.878 69 T HN 0.407 nan 8.240 nan 0.000 0.509 70 D N 0.801 121.250 120.400 0.083 0.000 2.360 70 D HA 0.231 4.871 4.640 0.000 0.000 0.210 70 D C 1.540 177.622 176.300 -0.364 0.000 1.047 70 D CA 0.738 54.719 54.000 -0.033 0.000 0.854 70 D CB 0.372 41.151 40.800 -0.036 0.000 0.936 70 D HN 0.627 nan 8.370 nan 0.000 0.514 71 G N 1.105 109.638 108.800 -0.445 0.000 2.141 71 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 71 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 71 G C -0.056 174.636 174.900 -0.347 0.000 0.984 71 G CA -0.253 44.336 45.100 -0.852 0.000 0.660 71 G HN 0.148 nan 8.290 nan 0.000 0.525 72 L N 0.833 121.988 121.223 -0.113 0.000 2.307 72 L HA 0.659 4.999 4.340 0.000 0.000 0.282 72 L C 0.791 177.761 176.870 0.166 0.000 1.051 72 L CA -0.828 54.011 54.840 -0.002 0.000 0.804 72 L CB 1.838 43.895 42.059 -0.004 0.000 1.197 72 L HN -0.011 nan 8.230 nan 0.000 0.431 73 V N 3.889 123.884 119.914 0.136 0.000 2.546 73 V HA 0.489 4.609 4.120 0.000 0.000 0.284 73 V C -0.481 175.754 176.094 0.235 0.000 1.050 73 V CA -0.398 62.000 62.300 0.163 0.000 0.981 73 V CB 0.671 32.538 31.823 0.074 0.000 0.990 73 V HN 0.742 nan 8.190 nan 0.000 0.474 74 Y N 1.460 121.804 120.300 0.074 0.000 2.670 74 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 74 Y C 0.001 175.955 175.900 0.091 0.000 1.185 74 Y CA -1.368 56.771 58.100 0.064 0.000 1.053 74 Y CB 1.339 39.831 38.460 0.054 0.000 1.298 74 Y HN 0.679 nan 8.280 nan 0.000 0.459 75 G N 1.089 109.988 108.800 0.165 0.000 2.320 75 G HA2 0.436 4.396 3.960 0.000 0.000 0.300 75 G HA3 0.436 4.396 3.960 0.000 0.000 0.300 75 G C -0.969 174.059 174.900 0.212 0.000 1.126 75 G CA -0.469 44.689 45.100 0.097 0.000 0.896 75 G HN 0.683 nan 8.290 nan 0.000 0.436 76 S N 1.263 117.029 115.700 0.110 0.000 2.554 76 S HA 0.214 4.684 4.470 0.000 0.000 0.278 76 S C 1.220 175.958 174.600 0.230 0.000 1.242 76 S CA -0.675 57.661 58.200 0.226 0.000 1.051 76 S CB 1.274 64.557 63.200 0.138 0.000 0.986 76 S HN 0.550 nan 8.310 nan 0.000 0.502 77 Q N 1.678 121.597 119.800 0.198 0.000 2.297 77 Q HA 0.039 4.379 4.340 0.000 0.000 0.204 77 Q C 0.879 176.987 176.000 0.181 0.000 0.962 77 Q CA 0.810 56.711 55.803 0.163 0.000 0.879 77 Q CB -0.299 28.505 28.738 0.110 0.000 0.947 77 Q HN 0.870 nan 8.270 nan 0.000 0.462 78 T N -1.603 113.031 114.554 0.134 0.000 2.916 78 T HA 0.534 4.884 4.350 0.000 0.000 0.292 78 T C -2.900 171.667 174.700 -0.222 0.000 1.055 78 T CA -2.320 59.779 62.100 -0.002 0.000 1.009 78 T CB 2.690 71.544 68.868 -0.023 0.000 1.118 78 T HN -0.202 nan 8.240 nan 0.000 0.497 79 P HA 0.335 nan 4.420 nan 0.000 0.283 79 P C -1.181 175.880 177.300 -0.398 0.000 1.412 79 P CA -0.247 62.272 63.100 -0.969 0.000 0.912 79 P CB -0.021 30.758 31.700 -1.535 0.000 1.132 80 N N 1.109 119.731 118.700 -0.130 0.000 3.229 80 N HA 0.166 4.906 4.740 0.000 0.000 0.315 80 N C 0.950 176.488 175.510 0.048 0.000 1.520 80 N CA -0.944 52.096 53.050 -0.017 0.000 0.769 80 N CB 0.244 38.722 38.487 -0.016 0.000 1.766 80 N HN 0.138 nan 8.380 nan 0.000 0.618 81 E N -0.785 119.416 120.200 0.002 0.000 2.273 81 E HA -0.219 4.131 4.350 0.000 0.000 0.198 81 E C 0.545 177.088 176.600 -0.096 0.000 1.002 81 E CA 1.417 57.787 56.400 -0.051 0.000 0.828 81 E CB -0.365 29.294 29.700 -0.068 0.000 0.747 81 E HN 0.643 nan 8.360 nan 0.000 0.491 82 E N -0.106 120.068 120.200 -0.043 0.000 2.435 82 E HA -0.025 4.325 4.350 0.000 0.000 0.195 82 E C 1.193 177.701 176.600 -0.154 0.000 1.029 82 E CA 0.690 57.060 56.400 -0.050 0.000 0.865 82 E CB 0.160 29.916 29.700 0.094 0.000 0.833 82 E HN 0.427 nan 8.360 nan 0.000 0.510 83 C N 0.618 119.868 119.300 -0.083 0.000 2.906 83 C HA 0.277 4.737 4.460 0.000 0.000 0.274 83 C C 1.060 175.996 174.990 -0.090 0.000 1.257 83 C CA -0.590 58.440 59.018 0.019 0.000 1.695 83 C CB -0.677 27.194 27.740 0.219 0.000 1.958 83 C HN 0.208 nan 8.230 nan 0.000 0.619 84 L N 1.397 122.414 121.223 -0.343 0.000 2.331 84 L HA 0.431 4.771 4.340 0.000 0.000 0.278 84 L C -0.676 175.875 176.870 -0.531 0.000 1.106 84 L CA 0.312 54.882 54.840 -0.451 0.000 0.824 84 L CB 0.537 42.346 42.059 -0.416 0.000 1.142 84 L HN 0.164 nan 8.230 nan 0.000 0.443 85 F N 2.851 122.718 119.950 -0.140 0.000 2.563 85 F HA 0.463 4.990 4.527 0.000 0.000 0.316 85 F C -0.211 175.584 175.800 -0.007 0.000 1.076 85 F CA -0.712 57.271 58.000 -0.028 0.000 0.921 85 F CB 1.717 40.753 39.000 0.060 0.000 1.209 85 F HN 0.144 nan 8.300 nan 0.000 0.462 86 L N 2.347 123.675 121.223 0.174 0.000 2.283 86 L HA 0.334 4.674 4.340 0.000 0.000 0.287 86 L C 0.049 176.948 176.870 0.048 0.000 1.073 86 L CA -0.274 54.616 54.840 0.085 0.000 0.822 86 L CB 0.747 42.834 42.059 0.046 0.000 1.186 86 L HN 0.627 nan 8.230 nan 0.000 0.436 87 E N 5.242 125.439 120.200 -0.005 0.000 2.152 87 E HA 0.302 4.652 4.350 0.000 0.000 0.285 87 E C -0.784 175.694 176.600 -0.203 0.000 1.043 87 E CA -0.648 55.615 56.400 -0.229 0.000 0.839 87 E CB 0.659 30.328 29.700 -0.051 0.000 1.069 87 E HN 0.454 nan 8.360 nan 0.000 0.399 88 R N 3.088 123.451 120.500 -0.229 0.000 2.867 88 R HA 0.394 4.735 4.340 0.000 0.000 0.268 88 R C -0.768 175.483 176.300 -0.082 0.000 1.014 88 R CA -1.143 54.886 56.100 -0.118 0.000 0.946 88 R CB 0.977 31.278 30.300 0.002 0.000 1.208 88 R HN 0.529 nan 8.270 nan 0.000 0.477 89 L N 1.071 122.270 121.223 -0.039 0.000 2.395 89 L HA 0.350 4.690 4.340 0.000 0.000 0.269 89 L C -0.364 176.555 176.870 0.082 0.000 1.133 89 L CA 0.263 55.106 54.840 0.006 0.000 0.812 89 L CB 0.702 42.758 42.059 -0.006 0.000 1.125 89 L HN 0.572 nan 8.230 nan 0.000 0.452 90 E N 2.393 122.676 120.200 0.138 0.000 2.292 90 E HA 0.323 4.673 4.350 0.000 0.000 0.272 90 E C -0.810 175.931 176.600 0.236 0.000 0.881 90 E CA -0.284 56.229 56.400 0.188 0.000 0.754 90 E CB 1.156 30.976 29.700 0.200 0.000 1.201 90 E HN 0.599 nan 8.360 nan 0.000 0.425 91 E N 2.868 123.178 120.200 0.183 0.000 2.440 91 E HA -0.327 4.023 4.350 0.000 0.000 0.246 91 E C -0.610 176.103 176.600 0.189 0.000 1.165 91 E CA 0.779 57.293 56.400 0.191 0.000 0.726 91 E CB -1.522 28.328 29.700 0.250 0.000 1.271 91 E HN 0.805 nan 8.360 nan 0.000 0.397 92 N N -2.218 116.564 118.700 0.136 0.000 2.708 92 N HA -0.286 4.455 4.740 0.000 0.000 0.251 92 N C 0.339 175.935 175.510 0.144 0.000 1.123 92 N CA 1.741 54.855 53.050 0.106 0.000 0.739 92 N CB -0.835 37.698 38.487 0.078 0.000 1.113 92 N HN 0.682 nan 8.380 nan 0.000 0.561 93 H N -2.758 116.317 119.070 0.008 0.000 2.129 93 H HA 0.246 4.802 4.556 0.000 0.000 0.165 93 H C -0.277 174.939 175.328 -0.187 0.000 0.928 93 H CA 0.120 56.082 56.048 -0.143 0.000 0.904 93 H CB 0.214 29.791 29.762 -0.308 0.000 0.940 93 H HN 0.145 nan 8.280 nan 0.000 0.394 94 Y N 1.129 121.383 120.300 -0.076 0.000 2.295 94 Y HA 0.337 4.887 4.550 0.000 0.000 0.331 94 Y C 0.189 176.059 175.900 -0.050 0.000 1.311 94 Y CA -0.376 57.667 58.100 -0.094 0.000 1.430 94 Y CB 0.424 38.910 38.460 0.043 0.000 1.339 94 Y HN 0.217 nan 8.280 nan 0.000 0.552 95 N N -0.177 118.641 118.700 0.198 0.000 2.399 95 N HA 0.441 5.181 4.740 0.000 0.000 0.295 95 N C -1.036 174.518 175.510 0.074 0.000 1.048 95 N CA -0.645 52.431 53.050 0.043 0.000 0.886 95 N CB 1.525 40.045 38.487 0.056 0.000 1.185 95 N HN 0.611 nan 8.380 nan 0.000 0.487 96 T N -1.347 113.117 114.554 -0.150 0.000 2.893 96 T HA 0.589 4.940 4.350 0.000 0.000 0.291 96 T C -1.290 173.199 174.700 -0.351 0.000 1.028 96 T CA -0.646 61.452 62.100 -0.004 0.000 0.995 96 T CB 0.724 69.704 68.868 0.186 0.000 1.051 96 T HN 0.270 nan 8.240 nan 0.000 0.470 97 Y N 1.353 121.732 120.300 0.132 0.000 2.338 97 Y HA 0.587 5.137 4.550 0.000 0.000 0.328 97 Y C -0.074 175.933 175.900 0.179 0.000 0.965 97 Y CA -1.198 56.932 58.100 0.050 0.000 1.208 97 Y CB 1.159 39.441 38.460 -0.296 0.000 1.132 97 Y HN 0.587 nan 8.280 nan 0.000 0.469 98 I N 2.261 122.964 120.570 0.220 0.000 2.359 98 I HA 0.216 4.386 4.170 0.000 0.000 0.294 98 I C 0.388 176.590 176.117 0.140 0.000 0.987 98 I CA -0.775 60.513 61.300 -0.020 0.000 1.225 98 I CB 1.624 39.458 38.000 -0.278 0.000 1.366 98 I HN 0.542 nan 8.210 nan 0.000 0.466 99 S N 5.935 121.694 115.700 0.097 0.000 2.546 99 S HA -0.033 4.437 4.470 0.000 0.000 0.290 99 S C 1.238 175.728 174.600 -0.183 0.000 1.262 99 S CA -0.065 58.059 58.200 -0.126 0.000 1.083 99 S CB 0.359 63.617 63.200 0.097 0.000 0.859 99 S HN 0.773 nan 8.310 nan 0.000 0.495 100 K N 4.711 124.938 120.400 -0.288 0.000 2.002 100 K HA -0.158 4.162 4.320 0.000 0.000 0.209 100 K C 2.101 178.559 176.600 -0.236 0.000 1.048 100 K CA 1.721 57.878 56.287 -0.216 0.000 0.930 100 K CB -0.294 32.075 32.500 -0.218 0.000 0.714 100 K HN 0.730 nan 8.250 nan 0.000 0.438 101 K N -0.406 119.811 120.400 -0.304 0.000 2.152 101 K HA -0.163 4.157 4.320 0.000 0.000 0.206 101 K C 0.799 177.037 176.600 -0.603 0.000 1.048 101 K CA 1.474 57.504 56.287 -0.428 0.000 0.933 101 K CB 0.027 32.241 32.500 -0.477 0.000 0.721 101 K HN 0.389 nan 8.250 nan 0.000 0.447 102 H N -1.089 117.850 119.070 -0.219 0.000 2.469 102 H HA 0.254 4.810 4.556 0.000 0.000 0.286 102 H C 1.159 176.277 175.328 -0.349 0.000 1.106 102 H CA 0.387 56.215 56.048 -0.367 0.000 1.055 102 H CB 0.798 30.231 29.762 -0.548 0.000 1.618 102 H HN 0.268 nan 8.280 nan 0.000 0.559 103 A N 1.738 124.446 122.820 -0.186 0.000 1.958 103 A HA -0.236 4.084 4.320 0.000 0.000 0.221 103 A C 2.343 179.835 177.584 -0.153 0.000 1.178 103 A CA 1.933 53.872 52.037 -0.163 0.000 0.642 103 A CB -0.148 18.781 19.000 -0.119 0.000 0.816 103 A HN 0.493 nan 8.150 nan 0.000 0.453 104 E N 0.598 120.705 120.200 -0.155 0.000 2.338 104 E HA -0.186 4.164 4.350 0.000 0.000 0.197 104 E C 1.269 177.782 176.600 -0.145 0.000 1.007 104 E CA 1.464 57.793 56.400 -0.120 0.000 0.849 104 E CB -0.329 29.303 29.700 -0.112 0.000 0.774 104 E HN 0.698 nan 8.360 nan 0.000 0.506 105 K N 0.462 120.694 120.400 -0.280 0.000 2.393 105 K HA 0.117 4.437 4.320 0.000 0.000 0.193 105 K C -0.011 176.495 176.600 -0.157 0.000 1.026 105 K CA 0.150 56.221 56.287 -0.360 0.000 1.064 105 K CB -0.023 31.876 32.500 -1.002 0.000 0.833 105 K HN 0.126 nan 8.250 nan 0.000 0.521 106 N N 0.583 119.204 118.700 -0.132 0.000 2.756 106 N HA -0.143 4.597 4.740 0.000 0.000 0.248 106 N C -1.458 174.094 175.510 0.071 0.000 1.062 106 N CA 0.166 53.167 53.050 -0.083 0.000 0.696 106 N CB -0.578 38.025 38.487 0.194 0.000 0.946 106 N HN 0.203 nan 8.380 nan 0.000 0.548 107 W N 0.964 122.122 121.300 -0.236 0.000 2.335 107 W HA 0.486 5.146 4.660 0.000 0.000 0.307 107 W C 0.234 176.628 176.519 -0.208 0.000 1.117 107 W CA -0.261 57.033 57.345 -0.085 0.000 1.228 107 W CB -0.142 29.305 29.460 -0.021 0.000 1.240 107 W HN -0.005 nan 8.180 nan 0.000 0.468 108 F N 2.773 122.852 119.950 0.214 0.000 2.541 108 F HA 0.470 4.997 4.527 0.000 0.000 0.331 108 F C 0.072 175.960 175.800 0.147 0.000 1.057 108 F CA -1.482 56.612 58.000 0.157 0.000 0.975 108 F CB 0.799 39.825 39.000 0.044 0.000 1.246 108 F HN -0.074 nan 8.300 nan 0.000 0.484 109 L N 1.530 122.965 121.223 0.353 0.000 2.331 109 L HA 0.774 5.114 4.340 0.000 0.000 0.278 109 L C -0.165 176.898 176.870 0.322 0.000 1.106 109 L CA 0.334 55.275 54.840 0.170 0.000 0.824 109 L CB 0.303 42.252 42.059 -0.185 0.000 1.142 109 L HN 0.643 nan 8.230 nan 0.000 0.443 110 G N 5.397 114.343 108.800 0.244 0.000 2.698 110 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 110 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 110 G C -1.742 173.204 174.900 0.077 0.000 1.437 110 G CA -0.669 44.546 45.100 0.191 0.000 0.852 110 G HN 0.630 nan 8.290 nan 0.000 0.499 111 I N 0.947 121.484 120.570 -0.055 0.000 2.466 111 I HA 0.348 4.518 4.170 0.000 0.000 0.289 111 I C 0.135 176.161 176.117 -0.151 0.000 1.026 111 I CA -0.917 60.320 61.300 -0.106 0.000 1.078 111 I CB 2.352 40.281 38.000 -0.120 0.000 1.249 111 I HN 0.251 nan 8.210 nan 0.000 0.429 112 K N 4.484 124.802 120.400 -0.137 0.000 2.180 112 K HA 0.226 4.546 4.320 0.000 0.000 0.251 112 K C 0.796 177.346 176.600 -0.082 0.000 1.014 112 K CA -0.572 55.648 56.287 -0.112 0.000 0.913 112 K CB 1.014 33.458 32.500 -0.093 0.000 1.008 112 K HN 0.494 nan 8.250 nan 0.000 0.490 113 K N 1.219 121.599 120.400 -0.035 0.000 2.281 113 K HA -0.173 4.147 4.320 0.000 0.000 0.203 113 K C 1.230 177.902 176.600 0.120 0.000 1.046 113 K CA 1.537 57.851 56.287 0.045 0.000 0.938 113 K CB -0.186 32.313 32.500 -0.002 0.000 0.737 113 K HN 0.547 nan 8.250 nan 0.000 0.458 114 N N -0.173 118.529 118.700 0.003 0.000 2.398 114 N HA -0.022 4.718 4.740 0.000 0.000 0.188 114 N C 0.958 176.389 175.510 -0.130 0.000 1.122 114 N CA 0.961 54.004 53.050 -0.013 0.000 0.866 114 N CB 0.410 38.883 38.487 -0.025 0.000 0.970 114 N HN 0.218 nan 8.380 nan 0.000 0.462 115 G N -0.522 108.011 108.800 -0.445 0.000 2.176 115 G HA2 -0.281 3.679 3.960 0.000 0.000 0.253 115 G HA3 -0.281 3.679 3.960 0.000 0.000 0.253 115 G C -0.093 174.579 174.900 -0.380 0.000 0.979 115 G CA 0.453 45.039 45.100 -0.856 0.000 0.641 115 G HN 0.873 nan 8.290 nan 0.000 0.530 116 S N -0.388 115.176 115.700 -0.227 0.000 2.508 116 S HA 0.752 5.222 4.470 0.000 0.000 0.284 116 S C 0.355 174.889 174.600 -0.110 0.000 1.192 116 S CA -0.463 57.658 58.200 -0.131 0.000 1.070 116 S CB 2.717 65.866 63.200 -0.084 0.000 1.004 116 S HN 0.934 nan 8.310 nan 0.000 0.493 117 V N 3.355 123.229 119.914 -0.068 0.000 2.843 117 V HA 0.128 4.248 4.120 0.000 0.000 0.305 117 V C 0.823 176.892 176.094 -0.042 0.000 1.065 117 V CA 0.001 62.278 62.300 -0.038 0.000 1.116 117 V CB 0.343 32.160 31.823 -0.010 0.000 0.968 117 V HN 0.865 nan 8.190 nan 0.000 0.487 118 K N 2.534 122.914 120.400 -0.034 0.000 2.090 118 K HA 0.667 4.987 4.320 0.000 0.000 0.250 118 K C 0.196 176.758 176.600 -0.063 0.000 1.004 118 K CA -0.510 55.746 56.287 -0.050 0.000 0.919 118 K CB 0.607 33.077 32.500 -0.050 0.000 1.045 118 K HN 0.740 nan 8.250 nan 0.000 0.471 119 R N 0.489 120.926 120.500 -0.106 0.000 2.428 119 R HA 0.252 4.592 4.340 0.000 0.000 0.294 119 R C 1.209 177.337 176.300 -0.287 0.000 1.000 119 R CA 0.202 56.189 56.100 -0.189 0.000 0.960 119 R CB -0.014 30.168 30.300 -0.196 0.000 1.076 119 R HN 0.915 nan 8.270 nan 0.000 0.475 120 G N 2.545 111.038 108.800 -0.512 0.000 2.681 120 G HA2 -0.265 3.696 3.960 0.000 0.000 0.220 120 G HA3 -0.265 3.696 3.960 0.000 0.000 0.220 120 G C -0.716 173.752 174.900 -0.719 0.000 1.210 120 G CA 1.457 46.072 45.100 -0.810 0.000 0.783 120 G HN 0.651 nan 8.290 nan 0.000 0.609 121 P HA -0.046 nan 4.420 nan 0.000 0.221 121 P C 1.493 178.792 177.300 -0.002 0.000 1.145 121 P CA 0.836 63.834 63.100 -0.170 0.000 0.795 121 P CB 0.081 31.714 31.700 -0.112 0.000 0.775 122 R N -0.493 119.966 120.500 -0.068 0.000 2.334 122 R HA 0.152 4.492 4.340 0.000 0.000 0.220 122 R C 0.960 177.273 176.300 0.022 0.000 0.917 122 R CA 0.443 56.545 56.100 0.003 0.000 1.073 122 R CB -0.729 29.547 30.300 -0.041 0.000 1.056 122 R HN 0.307 nan 8.270 nan 0.000 0.506 123 T N -0.840 113.748 114.554 0.056 0.000 2.950 123 T HA 0.612 4.962 4.350 0.000 0.000 0.288 123 T C -0.396 174.395 174.700 0.152 0.000 1.035 123 T CA -0.678 61.427 62.100 0.009 0.000 1.028 123 T CB 1.873 70.823 68.868 0.137 0.000 1.109 123 T HN 0.487 nan 8.240 nan 0.000 0.514 124 H N -2.218 116.831 119.070 -0.035 0.000 3.005 124 H HA 0.424 4.980 4.556 0.000 0.000 0.311 124 H C -1.902 173.220 175.328 -0.345 0.000 1.366 124 H CA -1.219 54.812 56.048 -0.027 0.000 1.210 124 H CB -0.412 29.405 29.762 0.092 0.000 1.894 124 H HN 0.562 nan 8.280 nan 0.000 0.520 125 Y N 0.970 121.271 120.300 0.002 0.000 2.702 125 Y HA 0.280 4.830 4.550 0.000 0.000 0.336 125 Y C 1.950 177.878 175.900 0.047 0.000 1.235 125 Y CA 2.547 60.591 58.100 -0.094 0.000 1.492 125 Y CB 0.474 38.999 38.460 0.109 0.000 1.308 125 Y HN 1.184 nan 8.280 nan 0.000 0.589 126 G N 1.494 110.368 108.800 0.124 0.000 2.232 126 G HA2 -0.221 3.739 3.960 0.000 0.000 0.226 126 G HA3 -0.221 3.739 3.960 0.000 0.000 0.226 126 G C 0.127 175.003 174.900 -0.041 0.000 0.996 126 G CA -0.166 44.985 45.100 0.084 0.000 0.626 126 G HN 0.554 nan 8.290 nan 0.000 0.509 127 Q N 0.108 119.778 119.800 -0.216 0.000 2.368 127 Q HA 0.573 4.913 4.340 0.000 0.000 0.237 127 Q C 1.498 177.338 176.000 -0.266 0.000 0.987 127 Q CA 0.414 56.042 55.803 -0.292 0.000 0.896 127 Q CB 0.800 29.245 28.738 -0.488 0.000 1.241 127 Q HN 0.449 nan 8.270 nan 0.000 0.485 128 K N 0.634 120.890 120.400 -0.240 0.000 2.314 128 K HA 0.130 4.450 4.320 0.000 0.000 0.198 128 K C 1.796 178.201 176.600 -0.326 0.000 1.045 128 K CA 1.123 57.245 56.287 -0.275 0.000 0.988 128 K CB -0.479 31.889 32.500 -0.220 0.000 0.783 128 K HN 0.693 nan 8.250 nan 0.000 0.484 129 A N 1.567 124.213 122.820 -0.290 0.000 2.070 129 A HA 0.042 4.362 4.320 0.000 0.000 0.220 129 A C 2.156 179.550 177.584 -0.318 0.000 1.159 129 A CA 1.457 53.319 52.037 -0.291 0.000 0.656 129 A CB -0.680 18.190 19.000 -0.216 0.000 0.800 129 A HN 0.843 nan 8.150 nan 0.000 0.453 130 I N -3.093 117.307 120.570 -0.283 0.000 3.684 130 I HA 0.269 4.439 4.170 0.000 0.000 0.304 130 I C -0.269 175.811 176.117 -0.061 0.000 1.278 130 I CA -0.120 61.106 61.300 -0.123 0.000 1.272 130 I CB -0.134 37.706 38.000 -0.267 0.000 1.029 130 I HN -0.001 nan 8.210 nan 0.000 0.458 131 L N 2.215 123.240 121.223 -0.330 0.000 2.278 131 L HA 0.443 4.783 4.340 0.000 0.000 0.287 131 L C -0.888 175.809 176.870 -0.289 0.000 1.072 131 L CA -0.174 54.478 54.840 -0.313 0.000 0.819 131 L CB 0.339 41.907 42.059 -0.819 0.000 1.176 131 L HN 0.011 nan 8.230 nan 0.000 0.435 132 F N 3.245 123.272 119.950 0.127 0.000 2.556 132 F HA 0.633 5.160 4.527 0.000 0.000 0.327 132 F C -0.061 175.922 175.800 0.305 0.000 1.059 132 F CA -0.747 57.373 58.000 0.201 0.000 0.953 132 F CB 1.747 40.880 39.000 0.221 0.000 1.227 132 F HN 0.157 nan 8.300 nan 0.000 0.478 133 L N 3.723 125.249 121.223 0.506 0.000 2.349 133 L HA 0.474 4.814 4.340 0.000 0.000 0.278 133 L C -2.621 174.462 176.870 0.356 0.000 0.996 133 L CA -1.975 53.079 54.840 0.356 0.000 0.825 133 L CB 2.099 44.368 42.059 0.351 0.000 1.243 133 L HN 0.267 nan 8.230 nan 0.000 0.412 134 P HA 0.327 nan 4.420 nan 0.000 0.292 134 P C -1.069 176.342 177.300 0.185 0.000 1.326 134 P CA -0.210 63.033 63.100 0.238 0.000 0.787 134 P CB 0.876 32.697 31.700 0.202 0.000 0.903 135 L N 6.114 127.463 121.223 0.210 0.000 2.296 135 L HA 0.473 4.813 4.340 0.000 0.000 0.286 135 L C -2.038 174.899 176.870 0.110 0.000 1.023 135 L CA -2.832 52.098 54.840 0.150 0.000 0.812 135 L CB 1.568 43.732 42.059 0.175 0.000 1.223 135 L HN 0.143 nan 8.230 nan 0.000 0.421 136 P HA -0.022 nan 4.420 nan 0.000 0.266 136 P C -0.109 177.206 177.300 0.027 0.000 1.193 136 P CA 0.011 63.138 63.100 0.046 0.000 0.770 136 P CB 0.976 32.691 31.700 0.026 0.000 0.836 137 V N 0.000 119.922 119.914 0.013 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.288 62.300 -0.021 0.000 1.235 137 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556