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 3hom_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLcMDTD GLLYGSQTPN EEcLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG 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 0.000 175.823 175.800 0.039 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.017 39.000 0.029 0.000 1.145 2 N N 3.234 121.939 118.700 0.008 0.000 2.408 2 N HA 0.429 5.169 4.740 0.000 0.000 0.257 2 N C -0.544 174.892 175.510 -0.124 0.000 1.064 2 N CA 0.085 53.121 53.050 -0.023 0.000 0.952 2 N CB 1.542 40.044 38.487 0.024 0.000 1.093 2 N HN 0.313 nan 8.380 nan 0.000 0.490 3 L N 3.528 124.652 121.223 -0.165 0.000 2.334 3 L HA 0.500 4.840 4.340 0.000 0.000 0.275 3 L C -2.016 174.795 176.870 -0.098 0.000 1.036 3 L CA -1.914 52.813 54.840 -0.187 0.000 0.807 3 L CB 1.130 43.042 42.059 -0.245 0.000 1.231 3 L HN 0.182 nan 8.230 nan 0.000 0.438 4 P HA 0.218 nan 4.420 nan 0.000 0.275 4 P C -2.406 174.853 177.300 -0.069 0.000 1.228 4 P CA -0.956 62.108 63.100 -0.060 0.000 0.786 4 P CB -0.076 31.599 31.700 -0.042 0.000 0.927 5 P HA 0.407 nan 4.420 nan 0.000 0.276 5 P C -0.074 177.173 177.300 -0.087 0.000 1.252 5 P CA 0.160 63.219 63.100 -0.067 0.000 0.802 5 P CB 0.542 32.212 31.700 -0.049 0.000 1.035 6 G N 0.860 109.598 108.800 -0.103 0.000 2.663 6 G HA2 -0.019 3.941 3.960 0.000 0.000 0.686 6 G HA3 -0.019 3.941 3.960 0.000 0.000 0.686 6 G C -0.869 173.881 174.900 -0.251 0.000 1.246 6 G CA -0.352 44.670 45.100 -0.129 0.000 0.795 6 G HN 0.985 nan 8.290 nan 0.000 0.627 7 N N -1.644 116.897 118.700 -0.266 0.000 3.002 7 N HA 0.726 5.467 4.740 0.000 0.000 0.331 7 N C 0.025 175.284 175.510 -0.418 0.000 1.384 7 N CA -0.936 51.836 53.050 -0.463 0.000 0.780 7 N CB 0.566 38.913 38.487 -0.233 0.000 1.492 7 N HN 0.509 nan 8.380 nan 0.000 0.608 8 Y N -1.059 119.264 120.300 0.039 0.000 2.607 8 Y HA 0.446 4.996 4.550 0.000 0.000 0.266 8 Y C 1.233 177.152 175.900 0.032 0.000 1.178 8 Y CA -0.677 57.448 58.100 0.042 0.000 1.226 8 Y CB -0.162 38.332 38.460 0.057 0.000 1.144 8 Y HN 0.403 nan 8.280 nan 0.000 0.528 9 K N 1.221 121.679 120.400 0.096 0.000 2.001 9 K HA -0.146 4.175 4.320 0.000 0.000 0.214 9 K C 0.348 176.986 176.600 0.064 0.000 1.050 9 K CA 1.515 57.843 56.287 0.068 0.000 0.934 9 K CB -0.012 32.505 32.500 0.028 0.000 0.718 9 K HN 0.261 nan 8.250 nan 0.000 0.443 10 K N 0.644 121.077 120.400 0.054 0.000 2.221 10 K HA 0.289 4.609 4.320 0.000 0.000 0.243 10 K C -2.511 174.121 176.600 0.052 0.000 0.968 10 K CA -2.257 54.054 56.287 0.041 0.000 0.846 10 K CB 1.401 33.915 32.500 0.022 0.000 1.141 10 K HN -0.077 nan 8.250 nan 0.000 0.434 11 P HA 0.015 nan 4.420 nan 0.000 0.274 11 P C -1.155 176.161 177.300 0.028 0.000 1.260 11 P CA -0.029 63.087 63.100 0.026 0.000 0.793 11 P CB 0.606 32.305 31.700 -0.002 0.000 1.048 12 K N -0.530 119.886 120.400 0.026 0.000 2.533 12 K HA 0.531 4.852 4.320 0.000 0.000 0.284 12 K C -1.437 175.183 176.600 0.032 0.000 1.025 12 K CA -0.976 55.334 56.287 0.037 0.000 0.900 12 K CB 0.852 33.397 32.500 0.074 0.000 1.519 12 K HN 0.296 nan 8.250 nan 0.000 0.432 13 L N 1.681 122.943 121.223 0.066 0.000 2.322 13 L HA 0.460 4.800 4.340 0.000 0.000 0.281 13 L C -0.376 176.660 176.870 0.278 0.000 1.014 13 L CA -1.101 53.804 54.840 0.108 0.000 0.815 13 L CB 1.518 43.560 42.059 -0.028 0.000 1.247 13 L HN 0.383 nan 8.230 nan 0.000 0.421 14 L N 3.860 125.264 121.223 0.302 0.000 2.268 14 L HA 0.279 4.620 4.340 0.000 0.000 0.289 14 L C -0.712 176.525 176.870 0.611 0.000 1.064 14 L CA -0.387 54.679 54.840 0.377 0.000 0.824 14 L CB 0.361 42.473 42.059 0.088 0.000 1.202 14 L HN 0.488 nan 8.230 nan 0.000 0.433 15 Y N 3.773 124.339 120.300 0.445 0.000 2.365 15 Y HA 0.194 4.745 4.550 0.000 0.000 0.340 15 Y C 0.034 175.970 175.900 0.061 0.000 1.016 15 Y CA -0.303 57.905 58.100 0.179 0.000 1.196 15 Y CB 1.150 39.687 38.460 0.128 0.000 1.167 15 Y HN 0.575 nan 8.280 nan 0.000 0.509 16 C N 6.684 125.627 119.300 -0.594 0.000 2.265 16 C HA 0.270 4.730 4.460 0.000 0.000 0.332 16 C C 1.480 175.984 174.990 -0.811 0.000 1.248 16 C CA 0.153 58.686 59.018 -0.809 0.000 1.727 16 C CB -1.043 26.221 27.740 -0.792 0.000 2.348 16 C HN 1.054 nan 8.230 nan 0.000 0.519 17 S N 4.251 119.658 115.700 -0.489 0.000 2.474 17 S HA -0.161 4.309 4.470 0.000 0.000 0.235 17 S C 1.657 176.087 174.600 -0.283 0.000 0.997 17 S CA 1.426 59.474 58.200 -0.254 0.000 0.949 17 S CB -0.425 62.732 63.200 -0.071 0.000 0.766 17 S HN 0.881 nan 8.310 nan 0.000 0.517 18 N N 2.806 121.296 118.700 -0.349 0.000 2.025 18 N HA -0.051 4.689 4.740 0.000 0.000 0.194 18 N C 1.543 176.949 175.510 -0.173 0.000 1.044 18 N CA 2.111 55.014 53.050 -0.246 0.000 0.851 18 N CB -0.931 37.403 38.487 -0.254 0.000 1.036 18 N HN 0.526 nan 8.380 nan 0.000 0.422 19 G N -3.141 105.566 108.800 -0.156 0.000 3.274 19 G HA2 0.370 4.330 3.960 0.000 0.000 0.250 19 G HA3 0.370 4.330 3.960 0.000 0.000 0.250 19 G C 0.524 175.159 174.900 -0.442 0.000 1.024 19 G CA 0.296 45.329 45.100 -0.111 0.000 0.840 19 G HN 0.668 nan 8.290 nan 0.000 0.522 20 G N 0.166 108.622 108.800 -0.573 0.000 2.171 20 G HA2 -0.206 3.754 3.960 0.000 0.000 0.238 20 G HA3 -0.206 3.754 3.960 0.000 0.000 0.238 20 G C -0.116 174.196 174.900 -0.980 0.000 1.039 20 G CA 0.125 44.735 45.100 -0.817 0.000 0.759 20 G HN 0.732 nan 8.290 nan 0.000 0.501 21 H N -1.329 117.334 119.070 -0.678 0.000 2.567 21 H HA 0.737 5.293 4.556 0.000 0.000 0.345 21 H C -0.236 174.769 175.328 -0.538 0.000 1.169 21 H CA -0.707 55.060 56.048 -0.469 0.000 1.227 21 H CB 0.874 30.509 29.762 -0.212 0.000 1.607 21 H HN 0.113 nan 8.280 nan 0.000 0.534 22 F N 0.922 120.950 119.950 0.130 0.000 2.421 22 F HA 0.201 4.728 4.527 0.000 0.000 0.337 22 F C -0.052 175.832 175.800 0.140 0.000 1.105 22 F CA -1.004 57.086 58.000 0.150 0.000 1.049 22 F CB 0.870 39.959 39.000 0.149 0.000 1.139 22 F HN 0.280 nan 8.300 nan 0.000 0.479 23 L N 4.631 126.051 121.223 0.328 0.000 2.559 23 L HA 0.165 4.505 4.340 0.000 0.000 0.274 23 L C 0.040 176.987 176.870 0.128 0.000 1.205 23 L CA 0.576 55.520 54.840 0.174 0.000 0.907 23 L CB -0.060 42.019 42.059 0.032 0.000 1.153 23 L HN 0.678 nan 8.230 nan 0.000 0.490 24 R N 5.482 126.038 120.500 0.092 0.000 2.621 24 R HA 0.601 4.941 4.340 0.000 0.000 0.292 24 R C -1.360 174.959 176.300 0.031 0.000 0.969 24 R CA -0.670 55.480 56.100 0.083 0.000 0.887 24 R CB 1.058 31.426 30.300 0.113 0.000 1.180 24 R HN 0.733 nan 8.270 nan 0.000 0.450 25 I N 6.601 127.184 120.570 0.023 0.000 2.405 25 I HA 0.219 4.389 4.170 0.000 0.000 0.280 25 I C -0.124 175.944 176.117 -0.082 0.000 1.027 25 I CA -0.608 60.678 61.300 -0.022 0.000 1.161 25 I CB 1.326 39.307 38.000 -0.031 0.000 1.300 25 I HN 0.465 nan 8.210 nan 0.000 0.463 26 L N 7.454 128.598 121.223 -0.132 0.000 2.464 26 L HA 0.171 4.511 4.340 0.000 0.000 0.264 26 L C -1.227 175.486 176.870 -0.262 0.000 1.199 26 L CA -1.280 53.383 54.840 -0.295 0.000 0.818 26 L CB 0.223 42.179 42.059 -0.171 0.000 1.102 26 L HN 0.296 nan 8.230 nan 0.000 0.473 27 P HA -0.199 nan 4.420 nan 0.000 0.216 27 P C 0.772 178.026 177.300 -0.075 0.000 1.153 27 P CA 1.333 64.331 63.100 -0.171 0.000 0.858 27 P CB -0.013 31.600 31.700 -0.145 0.000 0.789 28 D N -1.796 118.564 120.400 -0.068 0.000 2.378 28 D HA -0.028 4.612 4.640 0.000 0.000 0.222 28 D C 1.438 177.738 176.300 -0.001 0.000 0.980 28 D CA 1.239 55.224 54.000 -0.026 0.000 0.907 28 D CB -0.862 39.923 40.800 -0.025 0.000 0.899 28 D HN 0.313 nan 8.370 nan 0.000 0.527 29 G N -0.406 108.392 108.800 -0.003 0.000 2.179 29 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 29 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 29 G C 0.308 175.244 174.900 0.060 0.000 0.990 29 G CA 0.265 45.394 45.100 0.048 0.000 0.646 29 G HN 0.667 nan 8.290 nan 0.000 0.517 30 T N 0.341 114.905 114.554 0.017 0.000 2.889 30 T HA 0.583 4.934 4.350 0.000 0.000 0.291 30 T C 0.208 174.913 174.700 0.007 0.000 0.995 30 T CA 0.064 62.177 62.100 0.021 0.000 1.092 30 T CB 1.379 70.247 68.868 0.000 0.000 0.954 30 T HN 0.662 nan 8.240 nan 0.000 0.506 31 V N 6.335 126.260 119.914 0.018 0.000 2.513 31 V HA 0.618 4.738 4.120 0.000 0.000 0.299 31 V C -0.273 175.818 176.094 -0.006 0.000 1.035 31 V CA -0.581 61.721 62.300 0.003 0.000 0.889 31 V CB 1.697 33.523 31.823 0.004 0.000 0.988 31 V HN 1.107 nan 8.190 nan 0.000 0.440 32 D N 2.881 123.278 120.400 -0.006 0.000 3.145 32 D HA 0.517 5.157 4.640 0.000 0.000 0.345 32 D C -0.370 175.931 176.300 0.001 0.000 1.391 32 D CA -0.215 53.772 54.000 -0.021 0.000 0.930 32 D CB 1.560 42.342 40.800 -0.030 0.000 1.451 32 D HN 0.736 nan 8.370 nan 0.000 0.555 33 G N -1.451 107.326 108.800 -0.039 0.000 2.524 33 G HA2 0.551 4.512 3.960 0.000 0.000 0.310 33 G HA3 0.551 4.512 3.960 0.000 0.000 0.310 33 G C -1.231 173.729 174.900 0.100 0.000 1.279 33 G CA -0.389 44.725 45.100 0.024 0.000 0.974 33 G HN 0.526 nan 8.290 nan 0.000 0.484 34 T N -0.627 114.074 114.554 0.245 0.000 2.901 34 T HA 0.489 4.839 4.350 0.000 0.000 0.293 34 T C 0.731 175.617 174.700 0.310 0.000 1.084 34 T CA -0.692 61.574 62.100 0.276 0.000 1.008 34 T CB 1.716 70.712 68.868 0.213 0.000 1.170 34 T HN 0.387 nan 8.240 nan 0.000 0.509 35 R N 0.475 121.111 120.500 0.226 0.000 2.254 35 R HA 0.143 4.483 4.340 0.000 0.000 0.193 35 R C -0.239 176.237 176.300 0.294 0.000 0.929 35 R CA -0.118 56.083 56.100 0.168 0.000 1.038 35 R CB 0.075 30.383 30.300 0.014 0.000 1.009 35 R HN 0.566 nan 8.270 nan 0.000 0.512 36 D N 1.655 122.187 120.400 0.220 0.000 2.349 36 D HA -0.015 4.625 4.640 0.000 0.000 0.266 36 D C 0.854 177.233 176.300 0.131 0.000 1.293 36 D CA 0.265 54.358 54.000 0.155 0.000 0.926 36 D CB 0.619 41.479 40.800 0.100 0.000 1.090 36 D HN -0.081 nan 8.370 nan 0.000 0.502 37 R N 1.925 122.478 120.500 0.088 0.000 2.285 37 R HA -0.072 4.268 4.340 0.000 0.000 0.213 37 R C 1.754 177.991 176.300 -0.104 0.000 1.068 37 R CA 0.969 57.008 56.100 -0.102 0.000 1.004 37 R CB -0.003 30.245 30.300 -0.087 0.000 0.873 37 R HN 0.505 nan 8.270 nan 0.000 0.467 38 S N -0.023 115.655 115.700 -0.037 0.000 2.527 38 S HA -0.060 4.410 4.470 0.000 0.000 0.222 38 S C 0.675 175.242 174.600 -0.055 0.000 0.985 38 S CA -0.206 57.967 58.200 -0.046 0.000 0.921 38 S CB 0.045 63.233 63.200 -0.021 0.000 0.772 38 S HN 0.102 nan 8.310 nan 0.000 0.529 39 D N 2.018 122.397 120.400 -0.035 0.000 2.531 39 D HA -0.023 4.617 4.640 0.000 0.000 0.239 39 D C 0.313 176.548 176.300 -0.108 0.000 1.144 39 D CA 0.304 54.286 54.000 -0.031 0.000 0.869 39 D CB 0.676 41.503 40.800 0.044 0.000 1.160 39 D HN 0.264 nan 8.370 nan 0.000 0.484 40 Q N 2.573 122.240 119.800 -0.223 0.000 2.282 40 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 40 Q C 0.036 175.760 176.000 -0.460 0.000 0.915 40 Q CA 0.355 55.956 55.803 -0.337 0.000 0.949 40 Q CB -0.040 28.474 28.738 -0.372 0.000 1.035 40 Q HN 0.579 nan 8.270 nan 0.000 0.484 41 H N -0.634 118.425 119.070 -0.019 0.000 2.510 41 H HA 0.220 4.776 4.556 0.000 0.000 0.266 41 H C 1.328 176.648 175.328 -0.014 0.000 1.146 41 H CA -0.066 55.972 56.048 -0.017 0.000 0.993 41 H CB 0.407 30.166 29.762 -0.005 0.000 1.727 41 H HN 0.179 nan 8.280 nan 0.000 0.590 42 I N -2.629 117.963 120.570 0.037 0.000 4.288 42 I HA 0.224 4.395 4.170 0.000 0.000 0.331 42 I C -0.407 175.698 176.117 -0.020 0.000 1.322 42 I CA -0.388 60.928 61.300 0.028 0.000 1.149 42 I CB 0.383 38.391 38.000 0.014 0.000 1.112 42 I HN -0.112 nan 8.210 nan 0.000 0.403 43 Q N 3.671 123.443 119.800 -0.046 0.000 2.324 43 Q HA 0.550 4.890 4.340 0.000 0.000 0.257 43 Q C -0.929 175.047 176.000 -0.040 0.000 1.080 43 Q CA 0.646 56.418 55.803 -0.052 0.000 0.907 43 Q CB 0.892 29.591 28.738 -0.064 0.000 1.274 43 Q HN 0.460 nan 8.270 nan 0.000 0.434 44 L N 1.938 123.139 121.223 -0.037 0.000 2.329 44 L HA 0.507 4.847 4.340 0.000 0.000 0.279 44 L C -0.222 176.624 176.870 -0.040 0.000 1.014 44 L CA -1.253 53.554 54.840 -0.055 0.000 0.814 44 L CB 1.586 43.598 42.059 -0.078 0.000 1.257 44 L HN 0.413 nan 8.230 nan 0.000 0.424 45 Q N 2.773 122.540 119.800 -0.055 0.000 2.314 45 Q HA 0.578 4.918 4.340 0.000 0.000 0.259 45 Q C -1.449 174.534 176.000 -0.029 0.000 0.951 45 Q CA -0.269 55.519 55.803 -0.025 0.000 0.909 45 Q CB 1.524 30.239 28.738 -0.038 0.000 1.236 45 Q HN 0.463 nan 8.270 nan 0.000 0.444 46 L N 2.450 123.679 121.223 0.010 0.000 2.344 46 L HA 0.747 5.087 4.340 0.000 0.000 0.272 46 L C -0.364 176.413 176.870 -0.156 0.000 1.035 46 L CA -0.015 54.786 54.840 -0.064 0.000 0.807 46 L CB 2.003 44.036 42.059 -0.042 0.000 1.237 46 L HN 0.875 nan 8.230 nan 0.000 0.442 47 S N 0.534 116.088 115.700 -0.244 0.000 2.546 47 S HA 0.930 5.400 4.470 0.000 0.000 0.274 47 S C -0.937 173.490 174.600 -0.289 0.000 1.121 47 S CA -0.780 57.294 58.200 -0.210 0.000 0.887 47 S CB 1.721 64.949 63.200 0.046 0.000 1.094 47 S HN 0.779 nan 8.310 nan 0.000 0.474 48 A N 0.982 123.664 122.820 -0.231 0.000 2.305 48 A HA 0.752 5.073 4.320 0.000 0.000 0.322 48 A C 0.642 178.265 177.584 0.065 0.000 1.187 48 A CA -0.459 51.516 52.037 -0.104 0.000 0.825 48 A CB 1.078 20.119 19.000 0.069 0.000 1.164 48 A HN 0.961 nan 8.150 nan 0.000 0.498 49 E N 1.747 121.966 120.200 0.032 0.000 2.081 49 E HA 0.164 4.514 4.350 0.000 0.000 0.213 49 E C 0.765 177.406 176.600 0.068 0.000 0.921 49 E CA 1.315 57.770 56.400 0.090 0.000 0.936 49 E CB -0.112 29.577 29.700 -0.019 0.000 0.981 49 E HN 0.587 nan 8.360 nan 0.000 0.502 50 S N -0.603 115.122 115.700 0.042 0.000 2.690 50 S HA 0.416 4.886 4.470 0.000 0.000 0.285 50 S C -0.606 174.056 174.600 0.103 0.000 1.135 50 S CA -0.641 57.601 58.200 0.070 0.000 1.020 50 S CB 1.225 64.459 63.200 0.058 0.000 1.159 50 S HN 0.197 nan 8.310 nan 0.000 0.534 51 V N 1.604 121.606 119.914 0.148 0.000 2.529 51 V HA 0.425 4.545 4.120 0.000 0.000 0.292 51 V C 1.378 177.590 176.094 0.197 0.000 1.028 51 V CA 1.101 63.517 62.300 0.194 0.000 1.074 51 V CB -0.228 31.754 31.823 0.265 0.000 0.958 51 V HN 1.233 nan 8.190 nan 0.000 0.481 52 G N 3.775 112.634 108.800 0.098 0.000 2.179 52 G HA2 -0.202 3.758 3.960 0.000 0.000 0.260 52 G HA3 -0.202 3.758 3.960 0.000 0.000 0.260 52 G C -0.004 174.915 174.900 0.032 0.000 0.977 52 G CA 0.208 45.305 45.100 -0.005 0.000 0.641 52 G HN 0.709 nan 8.290 nan 0.000 0.533 53 E N -0.043 120.176 120.200 0.032 0.000 2.179 53 E HA 0.618 4.968 4.350 0.000 0.000 0.275 53 E C 0.063 176.600 176.600 -0.105 0.000 0.945 53 E CA -0.509 55.864 56.400 -0.045 0.000 0.792 53 E CB 2.747 32.389 29.700 -0.097 0.000 1.125 53 E HN 0.814 nan 8.360 nan 0.000 0.397 54 V N -0.302 119.542 119.914 -0.116 0.000 3.078 54 V HA 0.552 4.672 4.120 0.000 0.000 0.311 54 V C -1.509 174.488 176.094 -0.162 0.000 1.138 54 V CA -0.974 61.236 62.300 -0.151 0.000 1.007 54 V CB 1.263 33.066 31.823 -0.034 0.000 1.045 54 V HN 0.571 nan 8.190 nan 0.000 0.432 55 Y N 2.268 122.589 120.300 0.035 0.000 2.328 55 Y HA 0.708 5.258 4.550 0.000 0.000 0.336 55 Y C 0.121 176.067 175.900 0.077 0.000 0.960 55 Y CA -0.895 57.291 58.100 0.143 0.000 1.134 55 Y CB 1.880 40.453 38.460 0.189 0.000 1.166 55 Y HN 0.571 nan 8.280 nan 0.000 0.464 56 I N 4.576 125.276 120.570 0.218 0.000 2.307 56 I HA 0.327 4.497 4.170 0.000 0.000 0.289 56 I C -0.282 175.814 176.117 -0.035 0.000 1.021 56 I CA -0.582 60.710 61.300 -0.013 0.000 1.224 56 I CB 0.974 38.845 38.000 -0.215 0.000 1.376 56 I HN 0.434 nan 8.210 nan 0.000 0.470 57 K N 4.378 124.691 120.400 -0.145 0.000 2.270 57 K HA 0.380 4.700 4.320 0.000 0.000 0.255 57 K C -0.355 176.114 176.600 -0.219 0.000 0.936 57 K CA -0.502 55.582 56.287 -0.338 0.000 0.809 57 K CB 1.878 34.023 32.500 -0.592 0.000 1.131 57 K HN 0.512 nan 8.250 nan 0.000 0.427 58 S N 2.075 117.657 115.700 -0.197 0.000 2.455 58 S HA -0.006 4.464 4.470 0.000 0.000 0.278 58 S C 1.357 175.896 174.600 -0.102 0.000 1.216 58 S CA -0.101 58.036 58.200 -0.104 0.000 1.055 58 S CB 0.560 63.730 63.200 -0.050 0.000 0.939 58 S HN 0.758 nan 8.310 nan 0.000 0.494 59 T N 2.630 117.140 114.554 -0.074 0.000 2.746 59 T HA -0.165 4.185 4.350 0.000 0.000 0.267 59 T C 1.502 176.175 174.700 -0.045 0.000 1.039 59 T CA 1.520 63.581 62.100 -0.065 0.000 1.142 59 T CB -0.498 68.340 68.868 -0.051 0.000 0.866 59 T HN 0.663 nan 8.240 nan 0.000 0.444 60 E N 1.901 122.088 120.200 -0.023 0.000 2.017 60 E HA -0.126 4.224 4.350 0.000 0.000 0.193 60 E C 2.401 179.015 176.600 0.023 0.000 0.997 60 E CA 2.382 58.783 56.400 0.001 0.000 0.804 60 E CB -0.698 29.015 29.700 0.021 0.000 0.757 60 E HN 0.770 nan 8.360 nan 0.000 0.448 61 T N -4.018 110.560 114.554 0.040 0.000 3.037 61 T HA 0.279 4.629 4.350 0.000 0.000 0.251 61 T C 1.472 176.158 174.700 -0.023 0.000 1.079 61 T CA 0.598 62.711 62.100 0.022 0.000 1.067 61 T CB 0.196 69.081 68.868 0.029 0.000 0.948 61 T HN 0.431 nan 8.240 nan 0.000 0.496 62 G N 1.333 110.089 108.800 -0.072 0.000 2.143 62 G HA2 -0.237 3.723 3.960 0.000 0.000 0.248 62 G HA3 -0.237 3.723 3.960 0.000 0.000 0.248 62 G C -0.217 174.576 174.900 -0.179 0.000 0.991 62 G CA 0.070 45.088 45.100 -0.137 0.000 0.689 62 G HN 0.685 nan 8.290 nan 0.000 0.522 63 Q N -0.678 119.043 119.800 -0.131 0.000 2.261 63 Q HA 0.543 4.884 4.340 0.000 0.000 0.252 63 Q C -0.400 175.508 176.000 -0.153 0.000 0.915 63 Q CA -0.464 55.299 55.803 -0.067 0.000 0.915 63 Q CB 0.873 29.604 28.738 -0.011 0.000 1.204 63 Q HN 0.421 nan 8.270 nan 0.000 0.421 64 Y N 0.931 121.217 120.300 -0.024 0.000 2.320 64 Y HA 0.235 4.786 4.550 0.000 0.000 0.324 64 Y C 0.009 175.881 175.900 -0.048 0.000 1.190 64 Y CA -0.767 57.324 58.100 -0.017 0.000 1.215 64 Y CB 0.727 39.187 38.460 -0.000 0.000 1.221 64 Y HN 0.491 nan 8.280 nan 0.000 0.486 65 L N 3.570 124.874 121.223 0.135 0.000 2.319 65 L HA 0.490 4.830 4.340 0.000 0.000 0.280 65 L C -1.022 175.946 176.870 0.163 0.000 1.099 65 L CA -0.099 54.765 54.840 0.040 0.000 0.828 65 L CB -0.362 41.648 42.059 -0.082 0.000 1.150 65 L HN 0.739 nan 8.230 nan 0.000 0.442 66 c N 4.927 123.464 118.600 -0.105 0.000 2.889 66 c HA 0.653 5.223 4.570 0.000 0.000 0.307 66 c C -0.204 173.850 174.090 -0.060 0.000 1.251 66 c CA -1.124 55.097 56.329 -0.179 0.000 1.593 66 c CB 1.728 43.812 42.510 -0.711 0.000 2.104 66 c HN 0.904 nan 8.230 nan 0.000 0.476 67 M N 2.978 122.683 119.600 0.176 0.000 2.197 67 M HA 0.391 4.871 4.480 0.000 0.000 0.301 67 M C -0.896 175.660 176.300 0.427 0.000 0.987 67 M CA -0.126 55.378 55.300 0.339 0.000 0.921 67 M CB 1.125 33.977 32.600 0.420 0.000 1.569 67 M HN 0.991 nan 8.290 nan 0.000 0.431 68 D N 2.352 123.027 120.400 0.459 0.000 2.414 68 D HA 0.106 4.746 4.640 0.000 0.000 0.259 68 D C 0.991 177.469 176.300 0.296 0.000 1.269 68 D CA 0.081 54.302 54.000 0.368 0.000 1.028 68 D CB 0.228 41.131 40.800 0.171 0.000 1.093 68 D HN 0.687 nan 8.370 nan 0.000 0.545 69 T N -4.258 110.440 114.554 0.242 0.000 3.155 69 T HA -0.052 4.299 4.350 0.000 0.000 0.264 69 T C 0.514 175.313 174.700 0.164 0.000 1.160 69 T CA 0.498 62.712 62.100 0.190 0.000 1.075 69 T CB -0.242 68.743 68.868 0.194 0.000 0.921 69 T HN 0.353 nan 8.240 nan 0.000 0.533 70 D N 0.582 121.024 120.400 0.069 0.000 2.431 70 D HA 0.264 4.904 4.640 0.000 0.000 0.213 70 D C 1.547 177.614 176.300 -0.389 0.000 1.130 70 D CA 0.530 54.495 54.000 -0.059 0.000 0.834 70 D CB 0.459 41.230 40.800 -0.047 0.000 0.985 70 D HN 0.560 nan 8.370 nan 0.000 0.504 71 G N 1.077 109.623 108.800 -0.423 0.000 2.159 71 G HA2 -0.234 3.727 3.960 0.000 0.000 0.256 71 G HA3 -0.234 3.727 3.960 0.000 0.000 0.256 71 G C 0.264 175.026 174.900 -0.230 0.000 0.977 71 G CA -0.238 44.481 45.100 -0.635 0.000 0.652 71 G HN 0.241 nan 8.290 nan 0.000 0.531 72 L N 0.697 121.876 121.223 -0.073 0.000 2.350 72 L HA 0.533 4.873 4.340 0.000 0.000 0.275 72 L C 1.163 178.134 176.870 0.168 0.000 1.099 72 L CA -0.260 54.589 54.840 0.017 0.000 0.808 72 L CB 1.110 43.175 42.059 0.009 0.000 1.149 72 L HN 0.109 nan 8.230 nan 0.000 0.442 73 L N 4.395 125.703 121.223 0.143 0.000 2.399 73 L HA 0.431 4.771 4.340 0.000 0.000 0.266 73 L C -0.657 176.370 176.870 0.262 0.000 1.114 73 L CA -0.568 54.377 54.840 0.175 0.000 0.804 73 L CB 1.064 43.165 42.059 0.069 0.000 1.146 73 L HN 0.552 nan 8.230 nan 0.000 0.451 74 Y N -0.358 119.983 120.300 0.070 0.000 2.677 74 Y HA 0.703 5.253 4.550 0.000 0.000 0.334 74 Y C -0.506 175.436 175.900 0.070 0.000 1.196 74 Y CA -1.378 56.753 58.100 0.051 0.000 1.059 74 Y CB 1.029 39.518 38.460 0.047 0.000 1.315 74 Y HN 0.494 nan 8.280 nan 0.000 0.455 75 G N 0.842 109.727 108.800 0.140 0.000 2.356 75 G HA2 0.501 4.461 3.960 0.000 0.000 0.322 75 G HA3 0.501 4.461 3.960 0.000 0.000 0.322 75 G C -1.311 173.679 174.900 0.150 0.000 1.125 75 G CA -0.556 44.575 45.100 0.050 0.000 0.885 75 G HN 0.759 nan 8.290 nan 0.000 0.467 76 S N 0.596 116.357 115.700 0.101 0.000 2.548 76 S HA 0.310 4.780 4.470 0.000 0.000 0.286 76 S C 0.655 175.366 174.600 0.184 0.000 1.098 76 S CA -0.552 57.754 58.200 0.176 0.000 0.930 76 S CB 2.133 65.447 63.200 0.191 0.000 1.070 76 S HN 0.479 nan 8.310 nan 0.000 0.480 77 Q N 1.676 121.568 119.800 0.152 0.000 2.435 77 Q HA 0.121 4.461 4.340 0.000 0.000 0.207 77 Q C 0.602 176.710 176.000 0.180 0.000 0.956 77 Q CA 0.930 56.825 55.803 0.154 0.000 0.917 77 Q CB 0.129 28.923 28.738 0.092 0.000 0.997 77 Q HN 0.757 nan 8.270 nan 0.000 0.497 78 T N -1.043 113.574 114.554 0.105 0.000 2.792 78 T HA 0.569 4.919 4.350 0.000 0.000 0.280 78 T C -2.810 171.767 174.700 -0.206 0.000 0.990 78 T CA -2.266 59.816 62.100 -0.031 0.000 0.960 78 T CB 1.959 70.814 68.868 -0.021 0.000 0.939 78 T HN -0.069 nan 8.240 nan 0.000 0.439 79 P HA 0.269 nan 4.420 nan 0.000 0.287 79 P C -0.955 176.147 177.300 -0.331 0.000 1.307 79 P CA -0.261 62.374 63.100 -0.774 0.000 0.777 79 P CB 0.516 31.280 31.700 -1.560 0.000 0.883 80 N N 1.296 119.906 118.700 -0.150 0.000 3.201 80 N HA 0.172 4.912 4.740 0.000 0.000 0.344 80 N C 1.028 176.520 175.510 -0.030 0.000 1.465 80 N CA -0.895 52.115 53.050 -0.066 0.000 0.731 80 N CB 0.479 38.949 38.487 -0.029 0.000 1.677 80 N HN 0.230 nan 8.380 nan 0.000 0.631 81 E N -0.937 119.239 120.200 -0.040 0.000 2.267 81 E HA -0.209 4.141 4.350 0.000 0.000 0.197 81 E C 0.506 177.024 176.600 -0.137 0.000 0.998 81 E CA 1.257 57.609 56.400 -0.080 0.000 0.830 81 E CB -0.395 29.256 29.700 -0.081 0.000 0.751 81 E HN 0.647 nan 8.360 nan 0.000 0.491 82 E N -0.055 120.093 120.200 -0.087 0.000 2.481 82 E HA 0.005 4.355 4.350 0.000 0.000 0.195 82 E C 0.809 177.280 176.600 -0.215 0.000 1.047 82 E CA 0.401 56.746 56.400 -0.091 0.000 0.867 82 E CB 0.259 30.012 29.700 0.087 0.000 0.858 82 E HN 0.383 nan 8.360 nan 0.000 0.513 83 c N 1.010 119.495 118.600 -0.191 0.000 2.884 83 c HA 0.341 4.911 4.570 0.000 0.000 0.287 83 c C 0.716 174.654 174.090 -0.254 0.000 1.310 83 c CA -0.594 55.653 56.329 -0.136 0.000 1.725 83 c CB -0.849 41.691 42.510 0.050 0.000 2.060 83 c HN 0.256 nan 8.230 nan 0.000 0.618 84 L N 1.502 122.386 121.223 -0.564 0.000 2.282 84 L HA 0.599 4.939 4.340 0.000 0.000 0.288 84 L C -0.935 175.467 176.870 -0.780 0.000 1.033 84 L CA -0.045 54.428 54.840 -0.611 0.000 0.807 84 L CB 1.114 42.877 42.059 -0.493 0.000 1.209 84 L HN 0.180 nan 8.230 nan 0.000 0.423 85 F N 3.185 123.057 119.950 -0.130 0.000 2.577 85 F HA 0.495 5.022 4.527 0.000 0.000 0.318 85 F C -0.209 175.581 175.800 -0.016 0.000 1.065 85 F CA -0.796 57.193 58.000 -0.019 0.000 0.929 85 F CB 1.581 40.642 39.000 0.102 0.000 1.237 85 F HN 0.124 nan 8.300 nan 0.000 0.468 86 L N 1.754 123.073 121.223 0.159 0.000 2.260 86 L HA 0.376 4.716 4.340 0.000 0.000 0.289 86 L C -0.051 176.828 176.870 0.015 0.000 1.057 86 L CA -0.370 54.506 54.840 0.060 0.000 0.811 86 L CB 0.936 43.011 42.059 0.026 0.000 1.184 86 L HN 0.646 nan 8.230 nan 0.000 0.429 87 E N 4.817 124.998 120.200 -0.032 0.000 2.194 87 E HA 0.295 4.645 4.350 0.000 0.000 0.284 87 E C -0.823 175.657 176.600 -0.200 0.000 1.035 87 E CA -0.664 55.593 56.400 -0.239 0.000 0.836 87 E CB 0.680 30.360 29.700 -0.032 0.000 1.070 87 E HN 0.424 nan 8.360 nan 0.000 0.401 88 R N 3.278 123.647 120.500 -0.218 0.000 2.744 88 R HA 0.353 4.694 4.340 0.000 0.000 0.279 88 R C -0.766 175.503 176.300 -0.051 0.000 0.977 88 R CA -1.139 54.901 56.100 -0.100 0.000 0.906 88 R CB 1.210 31.519 30.300 0.015 0.000 1.197 88 R HN 0.546 nan 8.270 nan 0.000 0.463 89 L N 1.266 122.476 121.223 -0.022 0.000 2.417 89 L HA 0.335 4.676 4.340 0.000 0.000 0.268 89 L C -0.326 176.600 176.870 0.093 0.000 1.158 89 L CA 0.375 55.228 54.840 0.022 0.000 0.819 89 L CB 0.581 42.643 42.059 0.005 0.000 1.112 89 L HN 0.568 nan 8.230 nan 0.000 0.458 90 E N 2.413 122.701 120.200 0.147 0.000 2.308 90 E HA 0.318 4.668 4.350 0.000 0.000 0.275 90 E C -0.815 175.930 176.600 0.241 0.000 0.890 90 E CA -0.282 56.237 56.400 0.198 0.000 0.754 90 E CB 1.148 30.984 29.700 0.226 0.000 1.207 90 E HN 0.609 nan 8.360 nan 0.000 0.426 91 E N 2.833 123.145 120.200 0.187 0.000 2.476 91 E HA -0.318 4.032 4.350 0.000 0.000 0.251 91 E C -0.672 176.026 176.600 0.162 0.000 1.130 91 E CA 0.804 57.315 56.400 0.185 0.000 0.736 91 E CB -1.557 28.308 29.700 0.275 0.000 1.298 91 E HN 0.803 nan 8.360 nan 0.000 0.400 92 N N -2.121 116.650 118.700 0.118 0.000 2.693 92 N HA -0.293 4.448 4.740 0.000 0.000 0.249 92 N C 0.313 175.890 175.510 0.111 0.000 1.119 92 N CA 1.683 54.786 53.050 0.087 0.000 0.717 92 N CB -0.826 37.698 38.487 0.061 0.000 1.071 92 N HN 0.690 nan 8.380 nan 0.000 0.555 93 H N -2.924 116.127 119.070 -0.031 0.000 1.801 93 H HA 0.216 4.772 4.556 0.000 0.000 0.144 93 H C -0.233 174.997 175.328 -0.163 0.000 1.031 93 H CA 0.052 55.998 56.048 -0.169 0.000 0.932 93 H CB 0.139 29.677 29.762 -0.374 0.000 0.732 93 H HN 0.122 nan 8.280 nan 0.000 0.326 94 Y N 1.177 121.491 120.300 0.023 0.000 2.260 94 Y HA 0.328 4.879 4.550 0.000 0.000 0.339 94 Y C 0.194 176.103 175.900 0.015 0.000 1.317 94 Y CA -0.096 58.006 58.100 0.003 0.000 1.514 94 Y CB 0.318 38.841 38.460 0.105 0.000 1.382 94 Y HN 0.248 nan 8.280 nan 0.000 0.581 95 N N -0.396 118.473 118.700 0.282 0.000 2.342 95 N HA 0.413 5.154 4.740 0.000 0.000 0.293 95 N C -1.137 174.456 175.510 0.139 0.000 1.026 95 N CA -0.694 52.432 53.050 0.128 0.000 0.857 95 N CB 1.653 40.245 38.487 0.175 0.000 1.256 95 N HN 0.617 nan 8.380 nan 0.000 0.484 96 T N -1.287 113.221 114.554 -0.076 0.000 2.908 96 T HA 0.614 4.965 4.350 0.000 0.000 0.290 96 T C -1.147 173.354 174.700 -0.331 0.000 1.034 96 T CA -0.593 61.544 62.100 0.061 0.000 1.010 96 T CB 0.946 69.975 68.868 0.269 0.000 1.068 96 T HN 0.262 nan 8.240 nan 0.000 0.481 97 Y N 0.970 121.404 120.300 0.224 0.000 2.332 97 Y HA 0.566 5.116 4.550 0.000 0.000 0.326 97 Y C -0.104 175.890 175.900 0.157 0.000 0.978 97 Y CA -1.164 56.998 58.100 0.103 0.000 1.205 97 Y CB 1.128 39.482 38.460 -0.178 0.000 1.131 97 Y HN 0.572 nan 8.280 nan 0.000 0.462 98 I N 2.079 122.742 120.570 0.155 0.000 2.359 98 I HA 0.238 4.408 4.170 0.000 0.000 0.294 98 I C 0.413 176.635 176.117 0.175 0.000 0.987 98 I CA -0.837 60.431 61.300 -0.052 0.000 1.225 98 I CB 1.678 39.477 38.000 -0.336 0.000 1.366 98 I HN 0.501 nan 8.210 nan 0.000 0.466 99 S N 5.620 121.438 115.700 0.197 0.000 2.515 99 S HA -0.014 4.457 4.470 0.000 0.000 0.285 99 S C 1.219 175.743 174.600 -0.127 0.000 1.265 99 S CA -0.137 58.086 58.200 0.037 0.000 1.079 99 S CB 0.362 63.697 63.200 0.226 0.000 0.877 99 S HN 0.771 nan 8.310 nan 0.000 0.493 100 K N 4.710 124.955 120.400 -0.257 0.000 2.026 100 K HA -0.158 4.162 4.320 0.000 0.000 0.208 100 K C 2.105 178.558 176.600 -0.245 0.000 1.048 100 K CA 1.671 57.830 56.287 -0.214 0.000 0.929 100 K CB -0.263 32.097 32.500 -0.233 0.000 0.713 100 K HN 0.727 nan 8.250 nan 0.000 0.439 101 K N -0.351 119.844 120.400 -0.342 0.000 2.063 101 K HA -0.159 4.161 4.320 0.000 0.000 0.208 101 K C 0.687 176.919 176.600 -0.612 0.000 1.048 101 K CA 1.445 57.442 56.287 -0.484 0.000 0.928 101 K CB 0.016 32.148 32.500 -0.614 0.000 0.713 101 K HN 0.368 nan 8.250 nan 0.000 0.442 102 H N -0.877 118.087 119.070 -0.176 0.000 2.490 102 H HA 0.255 4.811 4.556 0.000 0.000 0.285 102 H C 0.889 176.033 175.328 -0.307 0.000 1.127 102 H CA 0.330 56.183 56.048 -0.324 0.000 0.993 102 H CB 0.761 30.273 29.762 -0.418 0.000 1.653 102 H HN 0.271 nan 8.280 nan 0.000 0.557 103 A N 1.504 124.222 122.820 -0.169 0.000 1.933 103 A HA -0.178 4.142 4.320 0.000 0.000 0.218 103 A C 2.295 179.796 177.584 -0.139 0.000 1.175 103 A CA 1.486 53.435 52.037 -0.147 0.000 0.628 103 A CB 0.026 18.958 19.000 -0.113 0.000 0.814 103 A HN 0.401 nan 8.150 nan 0.000 0.444 104 E N 0.947 121.063 120.200 -0.140 0.000 2.338 104 E HA -0.172 4.178 4.350 0.000 0.000 0.197 104 E C 1.286 177.806 176.600 -0.135 0.000 1.007 104 E CA 1.388 57.724 56.400 -0.106 0.000 0.849 104 E CB -0.427 29.215 29.700 -0.097 0.000 0.774 104 E HN 0.669 nan 8.360 nan 0.000 0.506 105 K N 0.167 120.407 120.400 -0.267 0.000 2.400 105 K HA 0.043 4.364 4.320 0.000 0.000 0.194 105 K C -0.156 176.342 176.600 -0.169 0.000 1.033 105 K CA 0.326 56.383 56.287 -0.384 0.000 1.021 105 K CB -0.018 31.833 32.500 -1.082 0.000 0.808 105 K HN -0.006 nan 8.250 nan 0.000 0.505 106 N N 0.040 118.671 118.700 -0.115 0.000 2.756 106 N HA -0.142 4.598 4.740 0.000 0.000 0.248 106 N C -1.711 173.882 175.510 0.138 0.000 1.062 106 N CA 0.591 53.614 53.050 -0.045 0.000 0.696 106 N CB -1.056 37.527 38.487 0.160 0.000 0.946 106 N HN 0.234 nan 8.380 nan 0.000 0.548 107 W N 0.714 121.932 121.300 -0.137 0.000 2.332 107 W HA 0.485 5.145 4.660 0.000 0.000 0.306 107 W C 0.358 176.810 176.519 -0.112 0.000 1.149 107 W CA -0.595 56.743 57.345 -0.013 0.000 1.271 107 W CB -0.336 29.152 29.460 0.046 0.000 1.243 107 W HN -0.011 nan 8.180 nan 0.000 0.459 108 F N 1.281 121.367 119.950 0.226 0.000 2.450 108 F HA 0.499 5.026 4.527 0.000 0.000 0.328 108 F C 0.357 176.242 175.800 0.141 0.000 1.068 108 F CA -1.293 56.801 58.000 0.157 0.000 1.007 108 F CB 0.638 39.672 39.000 0.058 0.000 1.251 108 F HN -0.288 nan 8.300 nan 0.000 0.492 109 V N 1.441 121.569 119.914 0.355 0.000 2.406 109 V HA 0.702 4.822 4.120 0.000 0.000 0.272 109 V C 0.270 176.560 176.094 0.326 0.000 1.043 109 V CA -0.152 62.249 62.300 0.169 0.000 0.915 109 V CB 0.559 32.303 31.823 -0.132 0.000 0.988 109 V HN 0.873 nan 8.190 nan 0.000 0.466 110 G N 4.479 113.423 108.800 0.240 0.000 2.704 110 G HA2 0.722 4.682 3.960 0.000 0.000 0.293 110 G HA3 0.722 4.682 3.960 0.000 0.000 0.293 110 G C -1.757 173.207 174.900 0.107 0.000 1.421 110 G CA -0.707 44.525 45.100 0.219 0.000 0.870 110 G HN 0.557 nan 8.290 nan 0.000 0.492 111 L N 1.057 122.280 121.223 -0.002 0.000 2.381 111 L HA 0.456 4.797 4.340 0.000 0.000 0.274 111 L C 0.324 177.102 176.870 -0.153 0.000 0.988 111 L CA -0.947 53.847 54.840 -0.077 0.000 0.824 111 L CB 2.331 44.346 42.059 -0.075 0.000 1.263 111 L HN 0.445 nan 8.230 nan 0.000 0.410 112 K N 1.628 121.935 120.400 -0.154 0.000 2.156 112 K HA 0.154 4.474 4.320 0.000 0.000 0.242 112 K C 0.645 177.156 176.600 -0.148 0.000 1.033 112 K CA -0.380 55.821 56.287 -0.142 0.000 0.878 112 K CB 0.860 33.288 32.500 -0.121 0.000 1.057 112 K HN 0.438 nan 8.250 nan 0.000 0.505 113 K N 1.024 121.374 120.400 -0.084 0.000 2.211 113 K HA -0.135 4.185 4.320 0.000 0.000 0.203 113 K C 1.357 177.992 176.600 0.058 0.000 1.050 113 K CA 1.398 57.686 56.287 0.003 0.000 0.945 113 K CB -0.126 32.364 32.500 -0.017 0.000 0.732 113 K HN 0.522 nan 8.250 nan 0.000 0.451 114 N N -0.340 118.323 118.700 -0.062 0.000 2.461 114 N HA -0.024 4.716 4.740 0.000 0.000 0.188 114 N C 1.121 176.503 175.510 -0.213 0.000 1.134 114 N CA 1.146 54.158 53.050 -0.063 0.000 0.878 114 N CB 0.582 39.034 38.487 -0.059 0.000 0.972 114 N HN 0.251 nan 8.380 nan 0.000 0.456 115 G N -0.229 108.225 108.800 -0.576 0.000 2.313 115 G HA2 -0.286 3.674 3.960 0.000 0.000 0.215 115 G HA3 -0.286 3.674 3.960 0.000 0.000 0.215 115 G C 0.095 174.760 174.900 -0.392 0.000 1.023 115 G CA 0.239 44.826 45.100 -0.856 0.000 0.626 115 G HN 0.887 nan 8.290 nan 0.000 0.503 116 S N 1.115 116.677 115.700 -0.230 0.000 2.562 116 S HA 0.455 4.926 4.470 0.000 0.000 0.281 116 S C 1.165 175.690 174.600 -0.126 0.000 1.333 116 S CA 0.136 58.254 58.200 -0.137 0.000 1.052 116 S CB 0.515 63.657 63.200 -0.096 0.000 0.884 116 S HN 1.826 nan 8.310 nan 0.000 0.506 117 C N 3.192 122.444 119.300 -0.081 0.000 2.656 117 C HA 0.541 5.002 4.460 0.000 0.000 0.391 117 C C 0.433 175.390 174.990 -0.055 0.000 1.300 117 C CA -1.118 57.869 59.018 -0.052 0.000 2.302 117 C CB -0.594 27.133 27.740 -0.022 0.000 2.655 117 C HN 0.907 nan 8.230 nan 0.000 0.656 118 K N 1.049 121.423 120.400 -0.044 0.000 2.087 118 K HA 0.431 4.751 4.320 0.000 0.000 0.255 118 K C -0.062 176.492 176.600 -0.076 0.000 0.988 118 K CA -0.347 55.902 56.287 -0.063 0.000 0.915 118 K CB 0.842 33.304 32.500 -0.063 0.000 1.043 118 K HN 0.685 nan 8.250 nan 0.000 0.457 119 R N 0.189 120.615 120.500 -0.123 0.000 2.404 119 R HA 0.113 4.453 4.340 0.000 0.000 0.291 119 R C 1.420 177.532 176.300 -0.313 0.000 1.025 119 R CA -0.258 55.718 56.100 -0.207 0.000 0.991 119 R CB 0.936 31.104 30.300 -0.219 0.000 1.053 119 R HN 0.914 nan 8.270 nan 0.000 0.479 120 G N 3.744 112.237 108.800 -0.510 0.000 2.599 120 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 120 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 120 G C -0.979 173.368 174.900 -0.922 0.000 1.193 120 G CA 0.787 45.422 45.100 -0.775 0.000 0.778 120 G HN 0.489 nan 8.290 nan 0.000 0.589 121 P HA -0.086 nan 4.420 nan 0.000 0.218 121 P C 1.638 178.903 177.300 -0.058 0.000 1.146 121 P CA 0.941 63.844 63.100 -0.329 0.000 0.813 121 P CB 0.094 31.647 31.700 -0.246 0.000 0.778 122 R N -0.607 119.818 120.500 -0.125 0.000 2.391 122 R HA 0.164 4.504 4.340 0.000 0.000 0.249 122 R C 0.694 176.964 176.300 -0.051 0.000 0.957 122 R CA 0.437 56.511 56.100 -0.042 0.000 1.093 122 R CB -0.679 29.576 30.300 -0.075 0.000 1.156 122 R HN 0.300 nan 8.270 nan 0.000 0.526 123 T N -1.217 113.335 114.554 -0.003 0.000 2.932 123 T HA 0.634 4.984 4.350 0.000 0.000 0.289 123 T C -0.520 174.239 174.700 0.099 0.000 1.039 123 T CA -0.705 61.367 62.100 -0.048 0.000 1.024 123 T CB 2.089 71.022 68.868 0.107 0.000 1.090 123 T HN 0.467 nan 8.240 nan 0.000 0.496 124 H N -1.886 117.195 119.070 0.018 0.000 2.969 124 H HA 0.446 5.003 4.556 0.000 0.000 0.304 124 H C -1.841 173.348 175.328 -0.231 0.000 1.400 124 H CA -1.240 54.831 56.048 0.039 0.000 1.182 124 H CB -0.452 29.383 29.762 0.122 0.000 1.865 124 H HN 0.579 nan 8.280 nan 0.000 0.512 125 Y N 0.749 121.119 120.300 0.117 0.000 2.788 125 Y HA 0.270 4.820 4.550 0.000 0.000 0.341 125 Y C 2.037 177.983 175.900 0.077 0.000 1.258 125 Y CA 2.595 60.677 58.100 -0.031 0.000 1.503 125 Y CB 0.329 38.852 38.460 0.104 0.000 1.325 125 Y HN 1.177 nan 8.280 nan 0.000 0.614 126 G N 0.823 109.716 108.800 0.156 0.000 2.279 126 G HA2 -0.238 3.722 3.960 0.000 0.000 0.223 126 G HA3 -0.238 3.722 3.960 0.000 0.000 0.223 126 G C 0.132 175.025 174.900 -0.012 0.000 1.015 126 G CA -0.130 45.028 45.100 0.096 0.000 0.621 126 G HN 0.555 nan 8.290 nan 0.000 0.506 127 Q N 0.572 120.298 119.800 -0.124 0.000 2.392 127 Q HA 0.387 4.727 4.340 0.000 0.000 0.262 127 Q C 0.876 176.737 176.000 -0.232 0.000 1.003 127 Q CA -0.121 55.552 55.803 -0.217 0.000 0.888 127 Q CB 0.700 29.212 28.738 -0.377 0.000 1.260 127 Q HN 0.114 nan 8.270 nan 0.000 0.435 128 K N 1.063 121.334 120.400 -0.215 0.000 2.418 128 K HA 0.006 4.326 4.320 0.000 0.000 0.195 128 K C 1.491 177.901 176.600 -0.317 0.000 1.035 128 K CA 0.610 56.739 56.287 -0.263 0.000 1.003 128 K CB 0.025 32.401 32.500 -0.207 0.000 0.793 128 K HN 0.644 nan 8.250 nan 0.000 0.494 129 A N 1.630 124.282 122.820 -0.279 0.000 2.066 129 A HA -0.054 4.267 4.320 0.000 0.000 0.218 129 A C 1.952 179.363 177.584 -0.289 0.000 1.157 129 A CA 0.791 52.662 52.037 -0.277 0.000 0.670 129 A CB -0.549 18.328 19.000 -0.205 0.000 0.804 129 A HN 0.410 nan 8.150 nan 0.000 0.453 130 I N -3.274 117.139 120.570 -0.263 0.000 3.728 130 I HA 0.286 4.456 4.170 0.000 0.000 0.307 130 I C -0.192 175.890 176.117 -0.057 0.000 1.276 130 I CA -0.123 61.120 61.300 -0.094 0.000 1.285 130 I CB -0.101 37.725 38.000 -0.291 0.000 1.038 130 I HN -0.033 nan 8.210 nan 0.000 0.445 131 L N 2.319 123.340 121.223 -0.337 0.000 2.313 131 L HA 0.405 4.745 4.340 0.000 0.000 0.282 131 L C -0.886 175.732 176.870 -0.420 0.000 1.092 131 L CA -0.023 54.610 54.840 -0.344 0.000 0.831 131 L CB 0.408 42.012 42.059 -0.759 0.000 1.159 131 L HN 0.042 nan 8.230 nan 0.000 0.442 132 F N 3.574 123.602 119.950 0.129 0.000 2.579 132 F HA 0.628 5.155 4.527 0.000 0.000 0.324 132 F C -0.339 175.668 175.800 0.345 0.000 1.058 132 F CA -0.839 57.299 58.000 0.230 0.000 0.944 132 F CB 1.961 41.123 39.000 0.269 0.000 1.245 132 F HN 0.153 nan 8.300 nan 0.000 0.477 133 L N 4.327 125.877 121.223 0.545 0.000 2.439 133 L HA 0.551 4.892 4.340 0.000 0.000 0.270 133 L C -2.639 174.438 176.870 0.345 0.000 0.972 133 L CA -2.257 52.813 54.840 0.384 0.000 0.836 133 L CB 2.148 44.428 42.059 0.369 0.000 1.255 133 L HN 0.188 nan 8.230 nan 0.000 0.404 134 P HA 0.223 nan 4.420 nan 0.000 0.280 134 P C -1.068 176.322 177.300 0.149 0.000 1.300 134 P CA -0.016 63.205 63.100 0.201 0.000 0.785 134 P CB 0.568 32.365 31.700 0.161 0.000 0.874 135 L N 6.176 127.503 121.223 0.172 0.000 2.334 135 L HA 0.533 4.873 4.340 0.000 0.000 0.272 135 L C -1.905 175.006 176.870 0.067 0.000 1.020 135 L CA -2.837 52.072 54.840 0.115 0.000 0.812 135 L CB 2.064 44.218 42.059 0.160 0.000 1.264 135 L HN 0.160 nan 8.230 nan 0.000 0.439 136 P HA 0.062 nan 4.420 nan 0.000 0.271 136 P C -0.273 177.016 177.300 -0.019 0.000 1.218 136 P CA -0.207 62.897 63.100 0.008 0.000 0.780 136 P CB 1.058 32.758 31.700 0.001 0.000 0.901 137 V N 0.000 119.897 119.914 -0.028 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 137 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556