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 3crg_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN ANCLFLERLE ENHYNTYISK DATA SEQUENCE AHAEKNWFVG 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 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.187 121.890 118.700 0.005 0.000 2.430 2 N HA 0.447 5.187 4.740 0.000 0.000 0.265 2 N C -0.530 174.895 175.510 -0.142 0.000 1.100 2 N CA 0.177 53.203 53.050 -0.040 0.000 0.961 2 N CB 1.534 40.031 38.487 0.017 0.000 1.075 2 N HN 0.304 nan 8.380 nan 0.000 0.478 3 L N 3.608 124.714 121.223 -0.195 0.000 2.334 3 L HA 0.549 4.889 4.340 0.000 0.000 0.272 3 L C -1.872 174.935 176.870 -0.105 0.000 1.020 3 L CA -1.885 52.829 54.840 -0.210 0.000 0.812 3 L CB 1.587 43.466 42.059 -0.300 0.000 1.264 3 L HN 0.257 nan 8.230 nan 0.000 0.439 4 P HA 0.187 nan 4.420 nan 0.000 0.274 4 P C -2.177 175.086 177.300 -0.063 0.000 1.237 4 P CA -1.161 61.908 63.100 -0.052 0.000 0.793 4 P CB 0.256 31.938 31.700 -0.030 0.000 0.977 5 P HA 0.021 nan 4.420 nan 0.000 0.227 5 P C 0.985 178.234 177.300 -0.085 0.000 1.161 5 P CA 0.539 63.604 63.100 -0.059 0.000 0.788 5 P CB -0.108 31.569 31.700 -0.039 0.000 0.822 6 G N 1.264 110.008 108.800 -0.092 0.000 2.712 6 G HA2 0.233 4.193 3.960 0.000 0.000 0.258 6 G HA3 0.233 4.193 3.960 0.000 0.000 0.258 6 G C -0.103 174.635 174.900 -0.271 0.000 1.241 6 G CA -0.260 44.762 45.100 -0.129 0.000 0.923 6 G HN 0.465 nan 8.290 nan 0.000 0.548 7 N N -3.447 115.070 118.700 -0.305 0.000 2.761 7 N HA 0.440 5.180 4.740 0.000 0.000 0.283 7 N C -0.922 174.312 175.510 -0.460 0.000 1.377 7 N CA -0.929 51.821 53.050 -0.500 0.000 0.791 7 N CB 1.013 39.358 38.487 -0.237 0.000 1.540 7 N HN 0.337 nan 8.380 nan 0.000 0.539 8 Y N -0.848 119.479 120.300 0.045 0.000 2.607 8 Y HA 0.446 4.996 4.550 0.000 0.000 0.266 8 Y C 1.214 177.137 175.900 0.038 0.000 1.178 8 Y CA -0.662 57.468 58.100 0.049 0.000 1.226 8 Y CB 0.023 38.522 38.460 0.066 0.000 1.144 8 Y HN 0.453 nan 8.280 nan 0.000 0.528 9 K N 0.982 121.441 120.400 0.099 0.000 2.057 9 K HA -0.073 4.247 4.320 0.000 0.000 0.207 9 K C 0.433 177.073 176.600 0.067 0.000 1.049 9 K CA 1.237 57.568 56.287 0.074 0.000 0.931 9 K CB 0.106 32.626 32.500 0.033 0.000 0.714 9 K HN 0.248 nan 8.250 nan 0.000 0.440 10 K N 0.503 120.938 120.400 0.059 0.000 2.221 10 K HA 0.321 4.641 4.320 0.000 0.000 0.243 10 K C -2.678 173.955 176.600 0.054 0.000 0.968 10 K CA -2.304 54.009 56.287 0.044 0.000 0.846 10 K CB 1.607 34.121 32.500 0.024 0.000 1.141 10 K HN -0.244 nan 8.250 nan 0.000 0.434 11 P HA 0.101 nan 4.420 nan 0.000 0.272 11 P C -0.931 176.386 177.300 0.027 0.000 1.230 11 P CA -0.123 62.991 63.100 0.024 0.000 0.788 11 P CB 0.632 32.330 31.700 -0.004 0.000 0.949 12 K N 0.904 121.322 120.400 0.031 0.000 2.480 12 K HA 0.536 4.856 4.320 0.000 0.000 0.258 12 K C -0.760 175.865 176.600 0.041 0.000 0.990 12 K CA -0.762 55.552 56.287 0.046 0.000 0.857 12 K CB 1.588 34.138 32.500 0.084 0.000 1.384 12 K HN 0.337 nan 8.250 nan 0.000 0.446 13 L N 1.742 123.010 121.223 0.076 0.000 2.322 13 L HA 0.520 4.860 4.340 0.000 0.000 0.279 13 L C -0.199 176.825 176.870 0.255 0.000 1.036 13 L CA -0.975 53.943 54.840 0.130 0.000 0.807 13 L CB 0.852 42.968 42.059 0.096 0.000 1.226 13 L HN 0.271 nan 8.230 nan 0.000 0.433 14 L N 3.270 124.670 121.223 0.294 0.000 2.301 14 L HA 0.333 4.673 4.340 0.000 0.000 0.278 14 L C -0.945 176.267 176.870 0.570 0.000 1.022 14 L CA -0.519 54.529 54.840 0.348 0.000 0.854 14 L CB 0.909 42.999 42.059 0.052 0.000 1.226 14 L HN 0.455 nan 8.230 nan 0.000 0.429 15 Y N 3.815 124.363 120.300 0.414 0.000 2.327 15 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 15 Y C -0.109 175.846 175.900 0.091 0.000 1.035 15 Y CA -0.530 57.689 58.100 0.198 0.000 1.165 15 Y CB 1.232 39.764 38.460 0.119 0.000 1.181 15 Y HN 0.574 nan 8.280 nan 0.000 0.494 16 C N 6.895 125.801 119.300 -0.657 0.000 2.265 16 C HA 0.312 4.772 4.460 0.000 0.000 0.332 16 C C 1.448 175.857 174.990 -0.969 0.000 1.248 16 C CA 0.200 58.683 59.018 -0.892 0.000 1.727 16 C CB -1.061 26.185 27.740 -0.823 0.000 2.348 16 C HN 1.064 nan 8.230 nan 0.000 0.519 17 S N 4.410 119.710 115.700 -0.668 0.000 2.423 17 S HA -0.173 4.297 4.470 0.000 0.000 0.231 17 S C 1.717 176.110 174.600 -0.345 0.000 1.014 17 S CA 1.534 59.486 58.200 -0.413 0.000 0.965 17 S CB -0.492 62.644 63.200 -0.107 0.000 0.785 17 S HN 0.884 nan 8.310 nan 0.000 0.495 18 N N 2.884 121.356 118.700 -0.380 0.000 2.021 18 N HA -0.101 4.639 4.740 0.000 0.000 0.198 18 N C 1.463 176.860 175.510 -0.189 0.000 1.041 18 N CA 2.181 55.073 53.050 -0.264 0.000 0.862 18 N CB -0.957 37.365 38.487 -0.275 0.000 1.048 18 N HN 0.556 nan 8.380 nan 0.000 0.427 19 G N -3.197 105.495 108.800 -0.180 0.000 3.274 19 G HA2 0.380 4.340 3.960 0.000 0.000 0.250 19 G HA3 0.380 4.340 3.960 0.000 0.000 0.250 19 G C 0.524 175.225 174.900 -0.331 0.000 1.024 19 G CA 0.288 45.325 45.100 -0.104 0.000 0.840 19 G HN 0.662 nan 8.290 nan 0.000 0.522 20 G N 0.265 108.783 108.800 -0.470 0.000 2.198 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 20 G C -0.122 174.367 174.900 -0.685 0.000 1.042 20 G CA 0.222 44.965 45.100 -0.595 0.000 0.791 20 G HN 0.730 nan 8.290 nan 0.000 0.502 21 H N -1.387 117.351 119.070 -0.553 0.000 2.533 21 H HA 0.679 5.235 4.556 0.000 0.000 0.343 21 H C -0.096 175.004 175.328 -0.380 0.000 1.160 21 H CA -0.671 55.155 56.048 -0.369 0.000 1.218 21 H CB 0.852 30.516 29.762 -0.165 0.000 1.566 21 H HN 0.120 nan 8.280 nan 0.000 0.522 22 F N 1.533 121.622 119.950 0.232 0.000 2.404 22 F HA 0.151 4.678 4.527 -0.000 0.000 0.345 22 F C 0.114 176.020 175.800 0.177 0.000 1.110 22 F CA -0.924 57.210 58.000 0.222 0.000 1.130 22 F CB 0.578 39.689 39.000 0.186 0.000 1.129 22 F HN 0.296 nan 8.300 nan 0.000 0.500 23 L N 4.767 126.190 121.223 0.334 0.000 2.499 23 L HA 0.217 4.557 4.340 0.000 0.000 0.273 23 L C -0.018 176.932 176.870 0.133 0.000 1.195 23 L CA 0.391 55.339 54.840 0.180 0.000 0.882 23 L CB 0.042 42.120 42.059 0.033 0.000 1.133 23 L HN 0.717 nan 8.230 nan 0.000 0.483 24 R N 5.413 125.971 120.500 0.095 0.000 2.621 24 R HA 0.636 4.976 4.340 0.000 0.000 0.292 24 R C -1.459 174.867 176.300 0.043 0.000 0.969 24 R CA -0.659 55.497 56.100 0.092 0.000 0.887 24 R CB 1.100 31.475 30.300 0.125 0.000 1.180 24 R HN 0.760 nan 8.270 nan 0.000 0.450 25 I N 6.389 126.984 120.570 0.041 0.000 2.405 25 I HA 0.237 4.407 4.170 0.000 0.000 0.280 25 I C -0.202 175.893 176.117 -0.037 0.000 1.027 25 I CA -0.664 60.635 61.300 -0.002 0.000 1.161 25 I CB 1.436 39.422 38.000 -0.023 0.000 1.300 25 I HN 0.463 nan 8.210 nan 0.000 0.463 26 L N 7.532 128.702 121.223 -0.088 0.000 2.453 26 L HA 0.211 4.551 4.340 0.000 0.000 0.261 26 L C -1.235 175.485 176.870 -0.250 0.000 1.179 26 L CA -1.289 53.404 54.840 -0.246 0.000 0.813 26 L CB 0.483 42.454 42.059 -0.147 0.000 1.110 26 L HN 0.293 nan 8.230 nan 0.000 0.466 27 P HA -0.192 nan 4.420 nan 0.000 0.216 27 P C 0.578 177.823 177.300 -0.091 0.000 1.150 27 P CA 1.213 64.191 63.100 -0.203 0.000 0.843 27 P CB 0.013 31.593 31.700 -0.199 0.000 0.787 28 D N -2.004 118.348 120.400 -0.080 0.000 2.336 28 D HA 0.056 4.696 4.640 0.000 0.000 0.229 28 D C 1.393 177.692 176.300 -0.002 0.000 1.061 28 D CA 0.682 54.663 54.000 -0.032 0.000 0.875 28 D CB -0.953 39.830 40.800 -0.028 0.000 0.904 28 D HN 0.249 nan 8.370 nan 0.000 0.525 29 G N 0.071 108.872 108.800 0.002 0.000 2.175 29 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 29 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 29 G C 0.509 175.452 174.900 0.071 0.000 0.982 29 G CA 0.411 45.548 45.100 0.061 0.000 0.641 29 G HN 0.760 nan 8.290 nan 0.000 0.527 30 T N -1.253 113.317 114.554 0.026 0.000 2.899 30 T HA 0.631 4.981 4.350 0.000 0.000 0.295 30 T C 0.020 174.732 174.700 0.021 0.000 1.033 30 T CA -0.073 62.044 62.100 0.028 0.000 1.084 30 T CB 2.675 71.545 68.868 0.004 0.000 0.979 30 T HN 0.907 nan 8.240 nan 0.000 0.532 31 V N 3.298 123.227 119.914 0.026 0.000 2.656 31 V HA 0.667 4.787 4.120 0.000 0.000 0.307 31 V C -0.714 175.381 176.094 0.001 0.000 1.051 31 V CA -0.683 61.624 62.300 0.011 0.000 0.893 31 V CB 1.666 33.495 31.823 0.010 0.000 0.999 31 V HN 1.259 nan 8.190 nan 0.000 0.426 32 D N 2.709 123.109 120.400 0.000 0.000 3.309 32 D HA 0.646 5.286 4.640 0.000 0.000 0.335 32 D C -0.257 176.042 176.300 -0.002 0.000 1.393 32 D CA -0.106 53.881 54.000 -0.021 0.000 0.963 32 D CB 1.381 42.163 40.800 -0.031 0.000 1.431 32 D HN 0.789 nan 8.370 nan 0.000 0.583 33 G N -1.762 107.009 108.800 -0.048 0.000 2.612 33 G HA2 0.567 4.527 3.960 0.000 0.000 0.298 33 G HA3 0.567 4.527 3.960 0.000 0.000 0.298 33 G C -1.413 173.554 174.900 0.112 0.000 1.336 33 G CA -0.483 44.636 45.100 0.032 0.000 0.953 33 G HN 0.548 nan 8.290 nan 0.000 0.482 34 T N -0.854 113.874 114.554 0.290 0.000 2.903 34 T HA 0.443 4.793 4.350 0.000 0.000 0.299 34 T C 0.670 175.585 174.700 0.358 0.000 1.093 34 T CA -0.645 61.658 62.100 0.339 0.000 1.002 34 T CB 1.716 70.733 68.868 0.247 0.000 1.127 34 T HN 0.401 nan 8.240 nan 0.000 0.488 35 R N 1.033 121.674 120.500 0.235 0.000 2.300 35 R HA 0.136 4.476 4.340 0.000 0.000 0.199 35 R C -0.175 176.310 176.300 0.308 0.000 0.920 35 R CA -0.103 56.076 56.100 0.131 0.000 1.046 35 R CB 0.156 30.430 30.300 -0.043 0.000 0.984 35 R HN 0.506 nan 8.270 nan 0.000 0.493 36 D N 1.252 121.816 120.400 0.273 0.000 2.359 36 D HA -0.020 4.620 4.640 0.000 0.000 0.250 36 D C 0.844 177.247 176.300 0.171 0.000 1.264 36 D CA 0.120 54.237 54.000 0.195 0.000 0.911 36 D CB 0.670 41.545 40.800 0.124 0.000 1.056 36 D HN -0.074 nan 8.370 nan 0.000 0.499 37 R N 1.985 122.559 120.500 0.123 0.000 2.285 37 R HA -0.079 4.261 4.340 0.000 0.000 0.213 37 R C 1.422 177.627 176.300 -0.159 0.000 1.068 37 R CA 1.105 57.113 56.100 -0.154 0.000 1.004 37 R CB 0.153 30.384 30.300 -0.115 0.000 0.873 37 R HN 0.428 nan 8.270 nan 0.000 0.467 38 S N -0.772 114.891 115.700 -0.063 0.000 2.593 38 S HA -0.010 4.460 4.470 0.000 0.000 0.217 38 S C 0.384 174.940 174.600 -0.074 0.000 0.966 38 S CA -0.426 57.734 58.200 -0.068 0.000 0.914 38 S CB 0.044 63.224 63.200 -0.034 0.000 0.776 38 S HN 0.202 nan 8.310 nan 0.000 0.523 39 D N 1.660 122.025 120.400 -0.059 0.000 2.455 39 D HA 0.007 4.647 4.640 0.000 0.000 0.241 39 D C 0.488 176.703 176.300 -0.143 0.000 1.138 39 D CA 0.184 54.152 54.000 -0.052 0.000 0.877 39 D CB 0.803 41.621 40.800 0.030 0.000 1.187 39 D HN 0.191 nan 8.370 nan 0.000 0.451 40 Q N 2.184 121.826 119.800 -0.262 0.000 2.451 40 Q HA -0.053 4.287 4.340 0.000 0.000 0.206 40 Q C 0.429 176.110 176.000 -0.531 0.000 0.947 40 Q CA 0.680 56.245 55.803 -0.397 0.000 0.937 40 Q CB 0.008 28.478 28.738 -0.448 0.000 1.025 40 Q HN 0.595 nan 8.270 nan 0.000 0.511 41 H N -0.516 118.543 119.070 -0.018 0.000 2.505 41 H HA 0.196 4.752 4.556 0.000 0.000 0.286 41 H C 1.419 176.739 175.328 -0.013 0.000 1.072 41 H CA -0.068 55.970 56.048 -0.017 0.000 1.141 41 H CB 0.160 29.919 29.762 -0.004 0.000 1.550 41 H HN 0.182 nan 8.280 nan 0.000 0.547 42 I N -2.429 118.150 120.570 0.015 0.000 4.018 42 I HA 0.221 4.391 4.170 0.000 0.000 0.337 42 I C -0.325 175.778 176.117 -0.024 0.000 1.327 42 I CA -0.375 60.941 61.300 0.027 0.000 1.100 42 I CB 0.385 38.400 38.000 0.026 0.000 1.025 42 I HN -0.129 nan 8.210 nan 0.000 0.396 43 Q N 2.863 122.630 119.800 -0.055 0.000 2.307 43 Q HA 0.624 4.964 4.340 0.000 0.000 0.259 43 Q C -1.021 174.951 176.000 -0.048 0.000 0.998 43 Q CA 0.475 56.242 55.803 -0.060 0.000 0.923 43 Q CB 1.545 30.238 28.738 -0.075 0.000 1.196 43 Q HN 0.441 nan 8.270 nan 0.000 0.416 44 L N 2.118 123.317 121.223 -0.040 0.000 2.362 44 L HA 0.498 4.838 4.340 0.000 0.000 0.275 44 L C -0.470 176.379 176.870 -0.035 0.000 0.998 44 L CA -1.197 53.609 54.840 -0.055 0.000 0.820 44 L CB 1.910 43.924 42.059 -0.074 0.000 1.270 44 L HN 0.419 nan 8.230 nan 0.000 0.415 45 Q N 2.854 122.625 119.800 -0.048 0.000 2.347 45 Q HA 0.549 4.889 4.340 0.000 0.000 0.262 45 Q C -1.424 174.574 176.000 -0.002 0.000 0.980 45 Q CA -0.315 55.481 55.803 -0.011 0.000 0.867 45 Q CB 1.469 30.193 28.738 -0.024 0.000 1.242 45 Q HN 0.445 nan 8.270 nan 0.000 0.453 46 L N 2.567 123.816 121.223 0.043 0.000 2.357 46 L HA 0.706 5.046 4.340 0.000 0.000 0.273 46 L C -0.285 176.535 176.870 -0.083 0.000 1.080 46 L CA 0.170 55.003 54.840 -0.010 0.000 0.803 46 L CB 1.809 43.892 42.059 0.041 0.000 1.174 46 L HN 0.881 nan 8.230 nan 0.000 0.443 47 S N 0.683 116.282 115.700 -0.168 0.000 2.564 47 S HA 0.921 5.391 4.470 0.000 0.000 0.274 47 S C -0.758 173.699 174.600 -0.239 0.000 1.124 47 S CA -0.783 57.327 58.200 -0.150 0.000 0.869 47 S CB 1.579 64.829 63.200 0.084 0.000 1.105 47 S HN 0.777 nan 8.310 nan 0.000 0.472 48 A N 0.802 123.496 122.820 -0.210 0.000 2.302 48 A HA 0.785 5.106 4.320 0.000 0.000 0.285 48 A C 0.491 178.112 177.584 0.062 0.000 1.105 48 A CA -0.190 51.783 52.037 -0.106 0.000 0.816 48 A CB 0.826 19.859 19.000 0.055 0.000 1.067 48 A HN 0.964 nan 8.150 nan 0.000 0.489 49 E N 0.540 120.745 120.200 0.009 0.000 3.880 49 E HA 0.391 4.741 4.350 0.000 0.000 0.303 49 E C 0.466 177.090 176.600 0.041 0.000 0.829 49 E CA 0.355 56.783 56.400 0.045 0.000 1.350 49 E CB 0.147 29.797 29.700 -0.083 0.000 2.520 49 E HN 0.566 nan 8.360 nan 0.000 0.506 50 S N -0.240 115.472 115.700 0.021 0.000 2.634 50 S HA 0.300 4.770 4.470 0.000 0.000 0.261 50 S C -0.425 174.235 174.600 0.101 0.000 1.271 50 S CA -0.586 57.648 58.200 0.056 0.000 0.985 50 S CB 0.948 64.173 63.200 0.041 0.000 0.968 50 S HN 0.290 nan 8.310 nan 0.000 0.568 51 V N 1.766 121.769 119.914 0.148 0.000 2.617 51 V HA 0.326 4.446 4.120 0.000 0.000 0.304 51 V C 1.451 177.698 176.094 0.255 0.000 1.040 51 V CA 1.555 63.982 62.300 0.212 0.000 1.149 51 V CB -0.158 31.831 31.823 0.275 0.000 0.914 51 V HN 1.244 nan 8.190 nan 0.000 0.487 52 G N 3.946 112.838 108.800 0.152 0.000 2.179 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 52 G C 0.005 174.960 174.900 0.092 0.000 0.977 52 G CA 0.247 45.391 45.100 0.073 0.000 0.641 52 G HN 0.690 nan 8.290 nan 0.000 0.533 53 E N -0.186 120.054 120.200 0.068 0.000 2.183 53 E HA 0.612 4.962 4.350 0.000 0.000 0.271 53 E C 0.092 176.641 176.600 -0.087 0.000 0.919 53 E CA -0.442 55.948 56.400 -0.017 0.000 0.781 53 E CB 2.701 32.355 29.700 -0.076 0.000 1.140 53 E HN 0.805 nan 8.360 nan 0.000 0.402 54 V N -0.249 119.605 119.914 -0.099 0.000 3.078 54 V HA 0.561 4.681 4.120 0.000 0.000 0.311 54 V C -1.397 174.597 176.094 -0.167 0.000 1.138 54 V CA -0.932 61.277 62.300 -0.152 0.000 1.007 54 V CB 1.048 32.840 31.823 -0.051 0.000 1.045 54 V HN 0.557 nan 8.190 nan 0.000 0.432 55 Y N 1.655 121.975 120.300 0.033 0.000 2.457 55 Y HA 0.782 5.332 4.550 -0.000 0.000 0.333 55 Y C 0.138 176.088 175.900 0.083 0.000 1.119 55 Y CA -0.920 57.266 58.100 0.143 0.000 1.143 55 Y CB 1.994 40.566 38.460 0.188 0.000 1.230 55 Y HN 0.572 nan 8.280 nan 0.000 0.469 56 I N 3.077 123.799 120.570 0.252 0.000 2.439 56 I HA 0.310 4.480 4.170 0.000 0.000 0.283 56 I C -0.720 175.377 176.117 -0.033 0.000 1.023 56 I CA -0.640 60.655 61.300 -0.010 0.000 1.100 56 I CB 1.271 39.126 38.000 -0.242 0.000 1.238 56 I HN 0.417 nan 8.210 nan 0.000 0.445 57 K N 4.716 125.033 120.400 -0.139 0.000 2.345 57 K HA 0.405 4.725 4.320 0.000 0.000 0.255 57 K C -0.345 176.111 176.600 -0.240 0.000 0.934 57 K CA -0.436 55.636 56.287 -0.358 0.000 0.801 57 K CB 1.992 34.094 32.500 -0.662 0.000 1.137 57 K HN 0.512 nan 8.250 nan 0.000 0.424 58 S N 2.361 117.933 115.700 -0.213 0.000 2.498 58 S HA -0.022 4.448 4.470 0.000 0.000 0.281 58 S C 1.289 175.820 174.600 -0.116 0.000 1.265 58 S CA 0.127 58.259 58.200 -0.114 0.000 1.071 58 S CB 0.471 63.639 63.200 -0.055 0.000 0.894 58 S HN 0.727 nan 8.310 nan 0.000 0.491 59 T N 2.176 116.679 114.554 -0.084 0.000 2.951 59 T HA -0.068 4.282 4.350 0.000 0.000 0.268 59 T C 1.451 176.120 174.700 -0.052 0.000 1.073 59 T CA 1.162 63.217 62.100 -0.074 0.000 1.134 59 T CB -0.327 68.506 68.868 -0.058 0.000 0.884 59 T HN 0.665 nan 8.240 nan 0.000 0.479 60 E N 2.062 122.243 120.200 -0.032 0.000 2.072 60 E HA -0.089 4.261 4.350 0.000 0.000 0.190 60 E C 2.224 178.840 176.600 0.026 0.000 0.982 60 E CA 1.873 58.269 56.400 -0.007 0.000 0.803 60 E CB -0.404 29.292 29.700 -0.008 0.000 0.755 60 E HN 0.759 nan 8.360 nan 0.000 0.453 61 T N -4.808 109.764 114.554 0.031 0.000 2.985 61 T HA 0.353 4.703 4.350 0.000 0.000 0.254 61 T C 1.524 176.206 174.700 -0.030 0.000 1.021 61 T CA 0.492 62.602 62.100 0.017 0.000 0.957 61 T CB 0.553 69.439 68.868 0.029 0.000 1.047 61 T HN 0.311 nan 8.240 nan 0.000 0.511 62 G N 1.490 110.240 108.800 -0.084 0.000 2.179 62 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 62 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 62 G C -0.062 174.701 174.900 -0.228 0.000 0.977 62 G CA 0.199 45.210 45.100 -0.149 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.533 63 Q N -0.491 119.219 119.800 -0.151 0.000 2.352 63 Q HA 0.515 4.855 4.340 0.000 0.000 0.260 63 Q C -0.506 175.355 176.000 -0.233 0.000 0.976 63 Q CA -0.076 55.669 55.803 -0.097 0.000 0.881 63 Q CB 0.626 29.350 28.738 -0.023 0.000 1.235 63 Q HN 0.444 nan 8.270 nan 0.000 0.419 64 Y N 0.773 121.059 120.300 -0.024 0.000 2.361 64 Y HA 0.247 4.797 4.550 -0.000 0.000 0.332 64 Y C -0.033 175.841 175.900 -0.044 0.000 1.101 64 Y CA -0.956 57.136 58.100 -0.013 0.000 1.137 64 Y CB 0.817 39.286 38.460 0.015 0.000 1.207 64 Y HN 0.499 nan 8.280 nan 0.000 0.463 65 L N 3.198 124.486 121.223 0.109 0.000 2.455 65 L HA 0.532 4.872 4.340 0.000 0.000 0.272 65 L C -0.193 176.767 176.870 0.151 0.000 1.174 65 L CA 0.300 55.155 54.840 0.025 0.000 0.869 65 L CB -0.320 41.668 42.059 -0.118 0.000 1.130 65 L HN 0.734 nan 8.230 nan 0.000 0.474 66 A N 6.281 129.055 122.820 -0.076 0.000 2.556 66 A HA 0.767 5.087 4.320 0.000 0.000 0.294 66 A C -1.128 176.422 177.584 -0.057 0.000 1.091 66 A CA -0.700 51.230 52.037 -0.177 0.000 0.704 66 A CB 1.453 19.984 19.000 -0.781 0.000 1.300 66 A HN 0.757 nan 8.150 nan 0.000 0.406 67 M N 2.095 121.783 119.600 0.148 0.000 2.326 67 M HA 0.440 4.920 4.480 0.000 0.000 0.306 67 M C -1.123 175.431 176.300 0.423 0.000 1.054 67 M CA -0.609 54.882 55.300 0.318 0.000 0.922 67 M CB 1.465 34.303 32.600 0.398 0.000 1.632 67 M HN 0.955 nan 8.290 nan 0.000 0.436 68 D N 1.915 122.583 120.400 0.446 0.000 2.447 68 D HA 0.178 4.818 4.640 0.000 0.000 0.265 68 D C 0.958 177.427 176.300 0.281 0.000 1.250 68 D CA -0.002 54.219 54.000 0.368 0.000 1.046 68 D CB 0.313 41.226 40.800 0.188 0.000 1.095 68 D HN 0.688 nan 8.370 nan 0.000 0.555 69 T N -4.137 110.557 114.554 0.233 0.000 3.113 69 T HA -0.045 4.305 4.350 0.000 0.000 0.263 69 T C 0.518 175.337 174.700 0.200 0.000 1.143 69 T CA 0.494 62.729 62.100 0.225 0.000 1.090 69 T CB -0.237 68.758 68.868 0.211 0.000 0.922 69 T HN 0.308 nan 8.240 nan 0.000 0.521 70 D N 0.858 121.305 120.400 0.079 0.000 2.363 70 D HA 0.275 4.915 4.640 0.000 0.000 0.214 70 D C 1.549 177.644 176.300 -0.343 0.000 1.093 70 D CA 0.572 54.545 54.000 -0.045 0.000 0.837 70 D CB 0.257 41.033 40.800 -0.039 0.000 0.948 70 D HN 0.588 nan 8.370 nan 0.000 0.507 71 G N 0.888 109.460 108.800 -0.381 0.000 2.143 71 G HA2 -0.274 3.686 3.960 0.000 0.000 0.249 71 G HA3 -0.274 3.686 3.960 0.000 0.000 0.249 71 G C 0.041 174.793 174.900 -0.246 0.000 0.981 71 G CA -0.130 44.576 45.100 -0.657 0.000 0.665 71 G HN 0.214 nan 8.290 nan 0.000 0.528 72 L N 0.536 121.717 121.223 -0.069 0.000 2.312 72 L HA 0.639 4.979 4.340 0.000 0.000 0.281 72 L C 0.990 177.954 176.870 0.157 0.000 1.070 72 L CA -0.561 54.290 54.840 0.018 0.000 0.805 72 L CB 1.345 43.415 42.059 0.019 0.000 1.174 72 L HN 0.129 nan 8.230 nan 0.000 0.434 73 L N 3.986 125.286 121.223 0.129 0.000 2.371 73 L HA 0.428 4.768 4.340 0.000 0.000 0.272 73 L C -0.650 176.358 176.870 0.230 0.000 1.124 73 L CA -0.378 54.553 54.840 0.152 0.000 0.816 73 L CB 0.611 42.706 42.059 0.061 0.000 1.129 73 L HN 0.641 nan 8.230 nan 0.000 0.448 74 Y N 0.115 120.457 120.300 0.070 0.000 2.689 74 Y HA 0.718 5.268 4.550 0.000 0.000 0.333 74 Y C -0.301 175.640 175.900 0.067 0.000 1.208 74 Y CA -1.460 56.670 58.100 0.050 0.000 1.055 74 Y CB 1.090 39.578 38.460 0.047 0.000 1.304 74 Y HN 0.464 nan 8.280 nan 0.000 0.455 75 G N 0.944 109.828 108.800 0.139 0.000 2.325 75 G HA2 0.447 4.407 3.960 0.000 0.000 0.298 75 G HA3 0.447 4.407 3.960 0.000 0.000 0.298 75 G C -1.126 173.845 174.900 0.118 0.000 1.134 75 G CA -0.462 44.661 45.100 0.038 0.000 0.876 75 G HN 0.717 nan 8.290 nan 0.000 0.452 76 S N 1.309 117.021 115.700 0.019 0.000 2.472 76 S HA 0.255 4.725 4.470 0.000 0.000 0.303 76 S C 1.059 175.767 174.600 0.179 0.000 1.099 76 S CA -0.698 57.582 58.200 0.133 0.000 1.077 76 S CB 1.537 64.754 63.200 0.029 0.000 1.031 76 S HN 0.531 nan 8.310 nan 0.000 0.487 77 Q N 1.857 121.756 119.800 0.163 0.000 2.224 77 Q HA 0.019 4.359 4.340 0.000 0.000 0.203 77 Q C 0.778 176.887 176.000 0.182 0.000 0.970 77 Q CA 0.989 56.881 55.803 0.148 0.000 0.865 77 Q CB -0.273 28.524 28.738 0.099 0.000 0.922 77 Q HN 0.879 nan 8.270 nan 0.000 0.445 78 T N -1.457 113.170 114.554 0.121 0.000 2.908 78 T HA 0.434 4.784 4.350 0.000 0.000 0.290 78 T C -2.729 171.855 174.700 -0.194 0.000 1.034 78 T CA -2.176 59.918 62.100 -0.009 0.000 1.010 78 T CB 2.647 71.499 68.868 -0.026 0.000 1.068 78 T HN -0.145 nan 8.240 nan 0.000 0.481 79 P HA 0.247 nan 4.420 nan 0.000 0.225 79 P C -0.642 176.487 177.300 -0.286 0.000 1.813 79 P CA -0.420 62.215 63.100 -0.777 0.000 1.013 79 P CB -0.174 30.594 31.700 -1.554 0.000 1.961 80 N N 1.047 119.673 118.700 -0.123 0.000 2.364 80 N HA 0.157 4.897 4.740 0.000 0.000 0.264 80 N C 1.724 177.227 175.510 -0.012 0.000 1.263 80 N CA -0.354 52.669 53.050 -0.045 0.000 0.959 80 N CB 0.443 38.920 38.487 -0.015 0.000 1.204 80 N HN 0.067 nan 8.380 nan 0.000 0.550 81 A N 0.834 123.634 122.820 -0.032 0.000 1.986 81 A HA -0.222 4.098 4.320 0.000 0.000 0.220 81 A C 1.422 178.924 177.584 -0.136 0.000 1.171 81 A CA 1.761 53.753 52.037 -0.076 0.000 0.640 81 A CB -0.751 18.197 19.000 -0.086 0.000 0.811 81 A HN 0.793 nan 8.150 nan 0.000 0.451 82 N N -0.699 117.944 118.700 -0.095 0.000 2.449 82 N HA -0.009 4.731 4.740 0.000 0.000 0.191 82 N C 0.695 176.090 175.510 -0.191 0.000 1.161 82 N CA 0.982 53.959 53.050 -0.121 0.000 0.863 82 N CB -1.032 37.474 38.487 0.033 0.000 0.980 82 N HN 0.379 nan 8.380 nan 0.000 0.458 83 C N 0.038 119.247 119.300 -0.152 0.000 2.906 83 C HA 0.404 4.864 4.460 0.000 0.000 0.274 83 C C 0.798 175.662 174.990 -0.210 0.000 1.257 83 C CA -0.736 58.256 59.018 -0.044 0.000 1.695 83 C CB -1.026 26.803 27.740 0.147 0.000 1.958 83 C HN 0.352 nan 8.230 nan 0.000 0.619 84 L N 1.066 121.984 121.223 -0.508 0.000 2.312 84 L HA 0.521 4.861 4.340 0.000 0.000 0.281 84 L C -0.740 175.665 176.870 -0.775 0.000 1.070 84 L CA 0.065 54.538 54.840 -0.612 0.000 0.805 84 L CB 0.885 42.638 42.059 -0.510 0.000 1.174 84 L HN 0.133 nan 8.230 nan 0.000 0.434 85 F N 2.594 122.463 119.950 -0.135 0.000 2.563 85 F HA 0.470 4.997 4.527 -0.000 0.000 0.316 85 F C -0.251 175.554 175.800 0.008 0.000 1.076 85 F CA -0.699 57.297 58.000 -0.007 0.000 0.921 85 F CB 1.704 40.770 39.000 0.111 0.000 1.209 85 F HN 0.128 nan 8.300 nan 0.000 0.462 86 L N 2.267 123.589 121.223 0.165 0.000 2.261 86 L HA 0.341 4.681 4.340 0.000 0.000 0.289 86 L C -0.008 176.913 176.870 0.086 0.000 1.059 86 L CA -0.257 54.640 54.840 0.096 0.000 0.816 86 L CB 0.831 42.922 42.059 0.053 0.000 1.191 86 L HN 0.635 nan 8.230 nan 0.000 0.431 87 E N 5.193 125.422 120.200 0.049 0.000 2.167 87 E HA 0.346 4.696 4.350 0.000 0.000 0.284 87 E C -0.837 175.681 176.600 -0.136 0.000 1.016 87 E CA -0.690 55.624 56.400 -0.144 0.000 0.817 87 E CB 0.788 30.517 29.700 0.048 0.000 1.080 87 E HN 0.446 nan 8.360 nan 0.000 0.397 88 R N 3.140 123.536 120.500 -0.174 0.000 2.808 88 R HA 0.367 4.707 4.340 0.000 0.000 0.272 88 R C -0.766 175.507 176.300 -0.044 0.000 0.995 88 R CA -1.131 54.924 56.100 -0.076 0.000 0.917 88 R CB 1.097 31.417 30.300 0.034 0.000 1.217 88 R HN 0.541 nan 8.270 nan 0.000 0.471 89 L N 1.192 122.406 121.223 -0.015 0.000 2.417 89 L HA 0.314 4.654 4.340 0.000 0.000 0.268 89 L C -0.262 176.666 176.870 0.098 0.000 1.158 89 L CA 0.422 55.279 54.840 0.029 0.000 0.819 89 L CB 0.562 42.629 42.059 0.012 0.000 1.112 89 L HN 0.596 nan 8.230 nan 0.000 0.458 90 E N 2.045 122.336 120.200 0.153 0.000 2.331 90 E HA 0.308 4.658 4.350 0.000 0.000 0.275 90 E C -0.825 175.927 176.600 0.253 0.000 0.895 90 E CA -0.308 56.213 56.400 0.203 0.000 0.753 90 E CB 1.207 31.038 29.700 0.218 0.000 1.216 90 E HN 0.601 nan 8.360 nan 0.000 0.434 91 E N 2.525 122.848 120.200 0.205 0.000 2.403 91 E HA -0.337 4.013 4.350 0.000 0.000 0.241 91 E C -0.657 176.047 176.600 0.173 0.000 1.201 91 E CA 0.808 57.330 56.400 0.204 0.000 0.721 91 E CB -1.543 28.342 29.700 0.308 0.000 1.245 91 E HN 0.761 nan 8.360 nan 0.000 0.392 92 N N -2.096 116.681 118.700 0.128 0.000 2.693 92 N HA -0.282 4.458 4.740 0.000 0.000 0.249 92 N C 0.336 175.918 175.510 0.120 0.000 1.119 92 N CA 1.741 54.846 53.050 0.092 0.000 0.717 92 N CB -0.878 37.643 38.487 0.057 0.000 1.071 92 N HN 0.663 nan 8.380 nan 0.000 0.555 93 H N -2.825 116.225 119.070 -0.034 0.000 2.129 93 H HA 0.241 4.797 4.556 0.000 0.000 0.165 93 H C -0.299 174.932 175.328 -0.161 0.000 0.928 93 H CA 0.184 56.123 56.048 -0.181 0.000 0.904 93 H CB 0.258 29.764 29.762 -0.427 0.000 0.940 93 H HN 0.164 nan 8.280 nan 0.000 0.394 94 Y N 0.796 121.111 120.300 0.025 0.000 2.340 94 Y HA 0.405 4.955 4.550 0.000 0.000 0.327 94 Y C 0.211 176.115 175.900 0.006 0.000 1.321 94 Y CA -0.703 57.381 58.100 -0.027 0.000 1.433 94 Y CB 0.438 38.930 38.460 0.054 0.000 1.373 94 Y HN 0.147 nan 8.280 nan 0.000 0.538 95 N N -0.278 118.570 118.700 0.248 0.000 2.362 95 N HA 0.446 5.186 4.740 0.000 0.000 0.298 95 N C -1.009 174.541 175.510 0.067 0.000 1.048 95 N CA -0.656 52.442 53.050 0.079 0.000 0.858 95 N CB 1.663 40.208 38.487 0.096 0.000 1.218 95 N HN 0.653 nan 8.380 nan 0.000 0.488 96 T N -1.498 112.969 114.554 -0.145 0.000 2.916 96 T HA 0.654 5.004 4.350 0.000 0.000 0.292 96 T C -1.217 173.234 174.700 -0.415 0.000 1.055 96 T CA -0.603 61.491 62.100 -0.010 0.000 1.009 96 T CB 0.968 69.976 68.868 0.234 0.000 1.118 96 T HN 0.269 nan 8.240 nan 0.000 0.497 97 Y N 0.382 120.837 120.300 0.258 0.000 2.329 97 Y HA 0.606 5.156 4.550 0.000 0.000 0.328 97 Y C -0.229 175.795 175.900 0.206 0.000 0.992 97 Y CA -1.175 57.017 58.100 0.154 0.000 1.151 97 Y CB 1.490 39.883 38.460 -0.111 0.000 1.150 97 Y HN 0.601 nan 8.280 nan 0.000 0.450 98 I N 2.120 122.811 120.570 0.203 0.000 2.412 98 I HA 0.250 4.420 4.170 0.000 0.000 0.296 98 I C 0.207 176.435 176.117 0.185 0.000 0.987 98 I CA -0.862 60.423 61.300 -0.025 0.000 1.180 98 I CB 1.838 39.644 38.000 -0.323 0.000 1.340 98 I HN 0.537 nan 8.210 nan 0.000 0.455 99 S N 5.644 121.463 115.700 0.198 0.000 2.515 99 S HA -0.011 4.459 4.470 0.000 0.000 0.285 99 S C 1.187 175.692 174.600 -0.158 0.000 1.265 99 S CA -0.033 58.155 58.200 -0.020 0.000 1.079 99 S CB 0.346 63.678 63.200 0.219 0.000 0.877 99 S HN 0.740 nan 8.310 nan 0.000 0.493 100 K N 4.481 124.700 120.400 -0.302 0.000 2.057 100 K HA -0.092 4.228 4.320 0.000 0.000 0.207 100 K C 2.121 178.558 176.600 -0.271 0.000 1.049 100 K CA 1.349 57.493 56.287 -0.239 0.000 0.931 100 K CB -0.541 31.811 32.500 -0.248 0.000 0.714 100 K HN 0.793 nan 8.250 nan 0.000 0.440 101 A N 0.655 123.260 122.820 -0.359 0.000 1.978 101 A HA -0.149 4.171 4.320 0.000 0.000 0.220 101 A C 1.012 178.178 177.584 -0.697 0.000 1.170 101 A CA 1.314 53.046 52.037 -0.509 0.000 0.636 101 A CB -0.421 18.213 19.000 -0.610 0.000 0.810 101 A HN 0.427 nan 8.150 nan 0.000 0.448 102 H N -1.486 117.451 119.070 -0.221 0.000 2.467 102 H HA 0.497 5.053 4.556 0.000 0.000 0.275 102 H C 1.602 176.711 175.328 -0.365 0.000 1.131 102 H CA 0.321 56.135 56.048 -0.390 0.000 0.989 102 H CB -0.121 29.327 29.762 -0.523 0.000 1.696 102 H HN 0.500 nan 8.280 nan 0.000 0.574 103 A N 1.413 124.114 122.820 -0.197 0.000 1.969 103 A HA -0.158 4.162 4.320 0.000 0.000 0.218 103 A C 2.279 179.774 177.584 -0.148 0.000 1.169 103 A CA 1.323 53.265 52.037 -0.158 0.000 0.635 103 A CB 0.016 18.941 19.000 -0.125 0.000 0.810 103 A HN 0.397 nan 8.150 nan 0.000 0.445 104 E N 0.910 121.014 120.200 -0.159 0.000 2.338 104 E HA -0.172 4.178 4.350 0.000 0.000 0.197 104 E C 1.089 177.613 176.600 -0.127 0.000 1.007 104 E CA 1.339 57.668 56.400 -0.117 0.000 0.849 104 E CB -0.338 29.294 29.700 -0.112 0.000 0.774 104 E HN 0.647 nan 8.360 nan 0.000 0.506 105 K N 0.239 120.490 120.400 -0.249 0.000 2.374 105 K HA 0.089 4.409 4.320 0.000 0.000 0.196 105 K C -0.284 176.294 176.600 -0.036 0.000 1.023 105 K CA 0.064 56.197 56.287 -0.255 0.000 1.103 105 K CB 0.153 32.188 32.500 -0.775 0.000 0.848 105 K HN -0.053 nan 8.250 nan 0.000 0.528 106 N N 0.538 119.203 118.700 -0.058 0.000 2.738 106 N HA -0.154 4.586 4.740 0.000 0.000 0.249 106 N C -1.674 173.912 175.510 0.127 0.000 1.047 106 N CA 0.701 53.719 53.050 -0.052 0.000 0.707 106 N CB -1.231 37.350 38.487 0.158 0.000 0.937 106 N HN 0.237 nan 8.380 nan 0.000 0.545 107 W N 0.813 122.031 121.300 -0.137 0.000 2.342 107 W HA 0.464 5.124 4.660 0.000 0.000 0.310 107 W C 0.464 176.945 176.519 -0.063 0.000 1.128 107 W CA -0.605 56.735 57.345 -0.007 0.000 1.322 107 W CB -0.442 29.042 29.460 0.041 0.000 1.251 107 W HN 0.000 nan 8.180 nan 0.000 0.439 108 F N 1.297 121.381 119.950 0.224 0.000 2.450 108 F HA 0.474 5.001 4.527 -0.000 0.000 0.328 108 F C 0.483 176.377 175.800 0.157 0.000 1.068 108 F CA -1.277 56.824 58.000 0.168 0.000 1.007 108 F CB 0.410 39.446 39.000 0.061 0.000 1.251 108 F HN -0.283 nan 8.300 nan 0.000 0.492 109 V N 1.239 121.383 119.914 0.383 0.000 2.530 109 V HA 0.656 4.776 4.120 0.000 0.000 0.282 109 V C 0.332 176.623 176.094 0.328 0.000 1.048 109 V CA -0.088 62.325 62.300 0.188 0.000 0.997 109 V CB 0.569 32.334 31.823 -0.096 0.000 0.987 109 V HN 0.876 nan 8.190 nan 0.000 0.477 110 G N 4.431 113.371 108.800 0.233 0.000 2.718 110 G HA2 0.680 4.640 3.960 0.000 0.000 0.295 110 G HA3 0.680 4.640 3.960 0.000 0.000 0.295 110 G C -1.752 173.202 174.900 0.090 0.000 1.421 110 G CA -0.681 44.530 45.100 0.184 0.000 0.902 110 G HN 0.568 nan 8.290 nan 0.000 0.501 111 L N 1.081 122.294 121.223 -0.017 0.000 2.365 111 L HA 0.495 4.835 4.340 0.000 0.000 0.273 111 L C 0.327 177.106 176.870 -0.152 0.000 1.000 111 L CA -0.955 53.836 54.840 -0.081 0.000 0.819 111 L CB 2.427 44.438 42.059 -0.080 0.000 1.284 111 L HN 0.418 nan 8.230 nan 0.000 0.418 112 K N 1.441 121.754 120.400 -0.145 0.000 2.120 112 K HA 0.190 4.510 4.320 0.000 0.000 0.245 112 K C 0.669 177.195 176.600 -0.123 0.000 1.024 112 K CA -0.445 55.762 56.287 -0.132 0.000 0.906 112 K CB 0.955 33.389 32.500 -0.110 0.000 1.051 112 K HN 0.431 nan 8.250 nan 0.000 0.491 113 K N 0.957 121.312 120.400 -0.075 0.000 2.280 113 K HA -0.155 4.165 4.320 0.000 0.000 0.202 113 K C 1.169 177.810 176.600 0.070 0.000 1.047 113 K CA 1.530 57.814 56.287 -0.006 0.000 0.942 113 K CB -0.161 32.325 32.500 -0.024 0.000 0.739 113 K HN 0.503 nan 8.250 nan 0.000 0.457 114 N N -0.366 118.317 118.700 -0.028 0.000 2.383 114 N HA 0.013 4.753 4.740 0.000 0.000 0.192 114 N C 0.903 176.295 175.510 -0.197 0.000 1.141 114 N CA 0.806 53.839 53.050 -0.029 0.000 0.851 114 N CB 0.579 39.044 38.487 -0.037 0.000 0.976 114 N HN 0.199 nan 8.380 nan 0.000 0.465 115 G N -0.628 107.853 108.800 -0.532 0.000 2.176 115 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 115 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 115 G C 0.084 174.743 174.900 -0.402 0.000 0.979 115 G CA 0.448 44.966 45.100 -0.970 0.000 0.641 115 G HN 0.892 nan 8.290 nan 0.000 0.530 116 S N -0.665 114.896 115.700 -0.233 0.000 2.610 116 S HA 0.632 5.102 4.470 0.000 0.000 0.273 116 S C 0.680 175.213 174.600 -0.112 0.000 1.274 116 S CA -0.176 57.943 58.200 -0.135 0.000 1.023 116 S CB 1.788 64.932 63.200 -0.093 0.000 0.962 116 S HN 0.806 nan 8.310 nan 0.000 0.523 117 C N 2.775 122.033 119.300 -0.070 0.000 2.652 117 C HA 0.359 4.819 4.460 0.000 0.000 0.412 117 C C 1.045 176.003 174.990 -0.054 0.000 1.294 117 C CA -0.530 58.461 59.018 -0.044 0.000 2.127 117 C CB -0.466 27.263 27.740 -0.019 0.000 2.691 117 C HN 0.807 nan 8.230 nan 0.000 0.615 118 K N 1.714 122.084 120.400 -0.050 0.000 2.144 118 K HA 0.316 4.636 4.320 0.000 0.000 0.270 118 K C 0.212 176.763 176.600 -0.083 0.000 1.005 118 K CA -0.330 55.914 56.287 -0.071 0.000 0.932 118 K CB 0.807 33.259 32.500 -0.079 0.000 1.021 118 K HN 0.604 nan 8.250 nan 0.000 0.462 119 R N 0.638 121.064 120.500 -0.124 0.000 2.490 119 R HA 0.020 4.360 4.340 0.000 0.000 0.280 119 R C 1.399 177.519 176.300 -0.300 0.000 1.077 119 R CA 0.276 56.255 56.100 -0.202 0.000 1.065 119 R CB 0.686 30.861 30.300 -0.208 0.000 1.003 119 R HN 0.913 nan 8.270 nan 0.000 0.470 120 G N 4.608 113.113 108.800 -0.491 0.000 2.624 120 G HA2 -0.257 3.703 3.960 0.000 0.000 0.221 120 G HA3 -0.257 3.703 3.960 0.000 0.000 0.221 120 G C -1.074 173.356 174.900 -0.783 0.000 1.169 120 G CA 0.582 45.249 45.100 -0.722 0.000 0.771 120 G HN 0.568 nan 8.290 nan 0.000 0.598 121 P HA -0.011 nan 4.420 nan 0.000 0.225 121 P C 1.622 178.896 177.300 -0.045 0.000 1.148 121 P CA 0.717 63.655 63.100 -0.270 0.000 0.779 121 P CB 0.155 31.746 31.700 -0.182 0.000 0.780 122 R N -0.954 119.483 120.500 -0.106 0.000 2.317 122 R HA 0.138 4.478 4.340 0.000 0.000 0.208 122 R C 0.974 177.241 176.300 -0.054 0.000 0.914 122 R CA 0.504 56.586 56.100 -0.031 0.000 1.060 122 R CB -1.324 28.933 30.300 -0.071 0.000 1.015 122 R HN 0.291 nan 8.270 nan 0.000 0.498 123 T N -0.017 114.516 114.554 -0.035 0.000 2.934 123 T HA 0.493 4.843 4.350 0.000 0.000 0.283 123 T C 0.094 174.802 174.700 0.013 0.000 1.005 123 T CA -0.577 61.459 62.100 -0.107 0.000 1.041 123 T CB 1.606 70.527 68.868 0.089 0.000 1.042 123 T HN 0.433 nan 8.240 nan 0.000 0.505 124 H N -1.145 117.901 119.070 -0.040 0.000 3.005 124 H HA 0.205 4.761 4.556 -0.000 0.000 0.311 124 H C -1.639 173.545 175.328 -0.240 0.000 1.366 124 H CA -1.018 55.042 56.048 0.019 0.000 1.210 124 H CB -0.105 29.726 29.762 0.115 0.000 1.894 124 H HN 0.553 nan 8.280 nan 0.000 0.520 125 Y N 0.586 120.959 120.300 0.121 0.000 2.805 125 Y HA 0.228 4.778 4.550 0.000 0.000 0.337 125 Y C 1.843 177.776 175.900 0.055 0.000 1.252 125 Y CA 2.809 60.906 58.100 -0.005 0.000 1.515 125 Y CB 0.250 38.802 38.460 0.154 0.000 1.305 125 Y HN 1.065 nan 8.280 nan 0.000 0.600 126 G N 1.373 110.258 108.800 0.140 0.000 2.213 126 G HA2 -0.227 3.733 3.960 0.000 0.000 0.236 126 G HA3 -0.227 3.733 3.960 0.000 0.000 0.236 126 G C 0.087 174.979 174.900 -0.012 0.000 0.991 126 G CA -0.207 44.945 45.100 0.086 0.000 0.629 126 G HN 0.553 nan 8.290 nan 0.000 0.517 127 Q N 0.129 119.851 119.800 -0.129 0.000 2.306 127 Q HA 0.471 4.811 4.340 0.000 0.000 0.241 127 Q C 0.966 176.818 176.000 -0.247 0.000 0.948 127 Q CA -0.529 55.145 55.803 -0.214 0.000 0.886 127 Q CB 0.783 29.291 28.738 -0.382 0.000 1.227 127 Q HN 0.076 nan 8.270 nan 0.000 0.457 128 K N 0.834 121.095 120.400 -0.231 0.000 2.228 128 K HA -0.018 4.302 4.320 0.000 0.000 0.202 128 K C 1.694 178.082 176.600 -0.354 0.000 1.051 128 K CA 0.863 56.977 56.287 -0.288 0.000 0.960 128 K CB -0.296 32.066 32.500 -0.231 0.000 0.743 128 K HN 0.654 nan 8.250 nan 0.000 0.458 129 A N 2.211 124.846 122.820 -0.310 0.000 2.024 129 A HA -0.128 4.192 4.320 0.000 0.000 0.220 129 A C 2.048 179.427 177.584 -0.341 0.000 1.164 129 A CA 1.388 53.239 52.037 -0.310 0.000 0.643 129 A CB -0.763 18.098 19.000 -0.232 0.000 0.806 129 A HN 0.465 nan 8.150 nan 0.000 0.451 130 I N -3.159 117.214 120.570 -0.327 0.000 3.684 130 I HA 0.286 4.456 4.170 0.000 0.000 0.304 130 I C -0.238 175.796 176.117 -0.140 0.000 1.278 130 I CA -0.108 61.082 61.300 -0.183 0.000 1.272 130 I CB -0.105 37.634 38.000 -0.434 0.000 1.029 130 I HN -0.003 nan 8.210 nan 0.000 0.458 131 L N 2.244 123.209 121.223 -0.431 0.000 2.260 131 L HA 0.459 4.799 4.340 0.000 0.000 0.289 131 L C -0.950 175.609 176.870 -0.519 0.000 1.057 131 L CA -0.209 54.370 54.840 -0.436 0.000 0.811 131 L CB 0.509 42.079 42.059 -0.814 0.000 1.184 131 L HN 0.032 nan 8.230 nan 0.000 0.429 132 F N 3.618 123.610 119.950 0.069 0.000 2.556 132 F HA 0.594 5.121 4.527 -0.000 0.000 0.327 132 F C -0.279 175.695 175.800 0.290 0.000 1.059 132 F CA -0.868 57.237 58.000 0.176 0.000 0.953 132 F CB 1.933 41.078 39.000 0.241 0.000 1.227 132 F HN 0.159 nan 8.300 nan 0.000 0.478 133 L N 5.119 126.634 121.223 0.487 0.000 2.404 133 L HA 0.579 4.919 4.340 0.000 0.000 0.272 133 L C -2.602 174.467 176.870 0.331 0.000 0.980 133 L CA -2.470 52.574 54.840 0.341 0.000 0.836 133 L CB 1.709 43.960 42.059 0.320 0.000 1.238 133 L HN 0.206 nan 8.230 nan 0.000 0.408 134 P HA 0.281 nan 4.420 nan 0.000 0.276 134 P C -1.248 176.145 177.300 0.155 0.000 1.230 134 P CA -0.107 63.117 63.100 0.208 0.000 0.776 134 P CB 1.170 32.971 31.700 0.169 0.000 0.888 135 L N 4.092 125.408 121.223 0.155 0.000 2.371 135 L HA 0.529 4.869 4.340 0.000 0.000 0.262 135 L C -2.477 174.430 176.870 0.061 0.000 1.006 135 L CA -2.984 51.917 54.840 0.102 0.000 0.818 135 L CB 2.328 44.463 42.059 0.127 0.000 1.354 135 L HN 0.117 nan 8.230 nan 0.000 0.415 136 P HA 0.067 nan 4.420 nan 0.000 0.269 136 P C -0.482 176.808 177.300 -0.018 0.000 1.215 136 P CA -0.317 62.787 63.100 0.006 0.000 0.780 136 P CB 0.649 32.348 31.700 -0.002 0.000 0.898 137 V N 0.000 119.896 119.914 -0.029 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.056 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556