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 2hw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PCLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG 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 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.028 58.000 0.046 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 N N 3.238 121.949 118.700 0.018 0.000 2.430 2 N HA 0.448 5.188 4.740 -0.001 0.000 0.265 2 N C -0.559 174.873 175.510 -0.130 0.000 1.100 2 N CA 0.129 53.160 53.050 -0.033 0.000 0.961 2 N CB 1.622 40.122 38.487 0.021 0.000 1.075 2 N HN 0.300 nan 8.380 nan 0.000 0.478 3 L N 3.613 124.725 121.223 -0.185 0.000 2.331 3 L HA 0.538 4.878 4.340 -0.001 0.000 0.275 3 L C -1.880 174.928 176.870 -0.103 0.000 1.022 3 L CA -1.868 52.851 54.840 -0.202 0.000 0.812 3 L CB 1.620 43.508 42.059 -0.285 0.000 1.257 3 L HN 0.257 nan 8.230 nan 0.000 0.435 4 P HA 0.211 nan 4.420 nan 0.000 0.276 4 P C -2.221 175.040 177.300 -0.064 0.000 1.244 4 P CA -1.231 61.839 63.100 -0.050 0.000 0.801 4 P CB 0.498 32.180 31.700 -0.030 0.000 1.006 5 P HA 0.025 nan 4.420 nan 0.000 0.227 5 P C 0.998 178.244 177.300 -0.090 0.000 1.161 5 P CA 0.515 63.578 63.100 -0.063 0.000 0.788 5 P CB -0.106 31.570 31.700 -0.040 0.000 0.822 6 G N 1.336 110.080 108.800 -0.093 0.000 2.712 6 G HA2 0.191 4.151 3.960 -0.001 0.000 0.258 6 G HA3 0.191 4.151 3.960 -0.001 0.000 0.258 6 G C -0.011 174.728 174.900 -0.268 0.000 1.241 6 G CA -0.183 44.840 45.100 -0.127 0.000 0.923 6 G HN 0.463 nan 8.290 nan 0.000 0.548 7 N N -3.358 115.165 118.700 -0.295 0.000 2.966 7 N HA 0.456 5.195 4.740 -0.001 0.000 0.314 7 N C -0.904 174.332 175.510 -0.457 0.000 1.397 7 N CA -0.922 51.839 53.050 -0.482 0.000 0.776 7 N CB 0.921 39.272 38.487 -0.227 0.000 1.576 7 N HN 0.341 nan 8.380 nan 0.000 0.592 8 Y N -0.997 119.323 120.300 0.032 0.000 2.681 8 Y HA 0.444 4.994 4.550 -0.001 0.000 0.267 8 Y C 1.122 177.038 175.900 0.026 0.000 1.166 8 Y CA -0.708 57.412 58.100 0.034 0.000 1.209 8 Y CB 0.201 38.687 38.460 0.043 0.000 1.161 8 Y HN 0.373 nan 8.280 nan 0.000 0.534 9 K N 1.120 121.577 120.400 0.095 0.000 2.152 9 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 9 K C 0.427 177.064 176.600 0.061 0.000 1.048 9 K CA 1.187 57.514 56.287 0.067 0.000 0.933 9 K CB 0.140 32.656 32.500 0.027 0.000 0.721 9 K HN 0.355 nan 8.250 nan 0.000 0.447 10 K N -0.015 120.420 120.400 0.059 0.000 2.433 10 K HA 0.335 4.654 4.320 -0.001 0.000 0.252 10 K C -2.585 174.046 176.600 0.051 0.000 1.015 10 K CA -1.990 54.323 56.287 0.043 0.000 0.860 10 K CB 2.024 34.538 32.500 0.023 0.000 1.359 10 K HN -0.141 nan 8.250 nan 0.000 0.452 11 P HA 0.173 nan 4.420 nan 0.000 0.274 11 P C -0.434 176.879 177.300 0.022 0.000 1.256 11 P CA -0.413 62.698 63.100 0.019 0.000 0.795 11 P CB 0.619 32.315 31.700 -0.007 0.000 1.038 12 C N -1.016 118.297 119.300 0.021 0.000 3.340 12 C HA 0.765 5.225 4.460 -0.001 0.000 0.333 12 C C -0.986 174.020 174.990 0.025 0.000 1.464 12 C CA -1.004 58.034 59.018 0.033 0.000 1.337 12 C CB 0.500 28.284 27.740 0.072 0.000 1.740 12 C HN 0.445 nan 8.230 nan 0.000 0.450 13 L N 0.987 122.248 121.223 0.063 0.000 2.334 13 L HA 0.625 4.964 4.340 -0.001 0.000 0.276 13 L C -0.686 176.332 176.870 0.248 0.000 1.014 13 L CA -0.645 54.261 54.840 0.110 0.000 0.815 13 L CB 1.502 43.583 42.059 0.035 0.000 1.268 13 L HN 0.601 nan 8.230 nan 0.000 0.428 14 L N 3.055 124.451 121.223 0.289 0.000 2.283 14 L HA 0.327 4.667 4.340 -0.001 0.000 0.281 14 L C -0.947 176.269 176.870 0.577 0.000 1.033 14 L CA -0.507 54.536 54.840 0.339 0.000 0.848 14 L CB 0.771 42.838 42.059 0.013 0.000 1.226 14 L HN 0.466 nan 8.230 nan 0.000 0.429 15 Y N 3.687 124.248 120.300 0.435 0.000 2.365 15 Y HA 0.200 4.750 4.550 -0.001 0.000 0.340 15 Y C 0.031 175.978 175.900 0.077 0.000 1.016 15 Y CA -0.374 57.841 58.100 0.192 0.000 1.196 15 Y CB 1.074 39.617 38.460 0.138 0.000 1.167 15 Y HN 0.561 nan 8.280 nan 0.000 0.509 16 C N 6.881 125.789 119.300 -0.654 0.000 2.265 16 C HA 0.279 4.738 4.460 -0.001 0.000 0.332 16 C C 1.475 175.881 174.990 -0.973 0.000 1.248 16 C CA 0.190 58.662 59.018 -0.910 0.000 1.727 16 C CB -1.155 26.117 27.740 -0.780 0.000 2.348 16 C HN 1.038 nan 8.230 nan 0.000 0.519 17 S N 4.140 119.442 115.700 -0.663 0.000 2.555 17 S HA -0.139 4.330 4.470 -0.001 0.000 0.230 17 S C 1.552 175.950 174.600 -0.336 0.000 0.978 17 S CA 1.265 59.231 58.200 -0.390 0.000 0.934 17 S CB -0.436 62.714 63.200 -0.084 0.000 0.766 17 S HN 0.882 nan 8.310 nan 0.000 0.533 18 N N 2.726 121.189 118.700 -0.393 0.000 2.039 18 N HA -0.007 4.733 4.740 -0.001 0.000 0.193 18 N C 1.526 176.922 175.510 -0.191 0.000 1.044 18 N CA 1.985 54.873 53.050 -0.270 0.000 0.847 18 N CB -0.861 37.458 38.487 -0.280 0.000 1.030 18 N HN 0.510 nan 8.380 nan 0.000 0.422 19 G N -2.881 105.811 108.800 -0.180 0.000 3.274 19 G HA2 0.364 4.323 3.960 -0.001 0.000 0.250 19 G HA3 0.364 4.323 3.960 -0.001 0.000 0.250 19 G C 0.534 175.236 174.900 -0.330 0.000 1.024 19 G CA 0.232 45.264 45.100 -0.113 0.000 0.840 19 G HN 0.628 nan 8.290 nan 0.000 0.522 20 G N 0.193 108.704 108.800 -0.482 0.000 2.182 20 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.248 20 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.248 20 G C -0.053 174.380 174.900 -0.779 0.000 1.042 20 G CA 0.214 44.904 45.100 -0.684 0.000 0.775 20 G HN 0.716 nan 8.290 nan 0.000 0.501 21 H N -1.272 117.444 119.070 -0.590 0.000 2.483 21 H HA 0.675 5.231 4.556 -0.000 0.000 0.338 21 H C 0.049 175.091 175.328 -0.477 0.000 1.152 21 H CA -0.416 55.380 56.048 -0.420 0.000 1.264 21 H CB 0.728 30.374 29.762 -0.193 0.000 1.510 21 H HN 0.131 nan 8.280 nan 0.000 0.530 22 F N 1.280 121.338 119.950 0.180 0.000 2.404 22 F HA 0.176 4.702 4.527 -0.001 0.000 0.339 22 F C 0.059 175.952 175.800 0.154 0.000 1.105 22 F CA -0.935 57.175 58.000 0.183 0.000 1.087 22 F CB 0.642 39.740 39.000 0.163 0.000 1.143 22 F HN 0.282 nan 8.300 nan 0.000 0.491 23 L N 4.198 125.608 121.223 0.311 0.000 2.453 23 L HA 0.287 4.627 4.340 -0.001 0.000 0.272 23 L C -0.074 176.870 176.870 0.122 0.000 1.182 23 L CA 0.287 55.222 54.840 0.158 0.000 0.858 23 L CB 0.171 42.238 42.059 0.014 0.000 1.120 23 L HN 0.703 nan 8.230 nan 0.000 0.474 24 R N 5.308 125.857 120.500 0.082 0.000 2.628 24 R HA 0.617 4.957 4.340 -0.001 0.000 0.288 24 R C -1.528 174.789 176.300 0.029 0.000 0.980 24 R CA -0.629 55.519 56.100 0.079 0.000 0.891 24 R CB 1.094 31.461 30.300 0.112 0.000 1.188 24 R HN 0.736 nan 8.270 nan 0.000 0.450 25 I N 6.393 126.977 120.570 0.023 0.000 2.390 25 I HA 0.241 4.411 4.170 -0.001 0.000 0.283 25 I C -0.096 175.981 176.117 -0.067 0.000 1.016 25 I CA -0.681 60.608 61.300 -0.019 0.000 1.151 25 I CB 1.450 39.430 38.000 -0.033 0.000 1.293 25 I HN 0.455 nan 8.210 nan 0.000 0.458 26 L N 7.536 128.689 121.223 -0.116 0.000 2.464 26 L HA 0.192 4.531 4.340 -0.001 0.000 0.264 26 L C -1.191 175.524 176.870 -0.259 0.000 1.199 26 L CA -1.298 53.377 54.840 -0.276 0.000 0.818 26 L CB 0.420 42.380 42.059 -0.164 0.000 1.102 26 L HN 0.304 nan 8.230 nan 0.000 0.473 27 P HA -0.198 nan 4.420 nan 0.000 0.216 27 P C 0.645 177.896 177.300 -0.083 0.000 1.150 27 P CA 1.251 64.242 63.100 -0.182 0.000 0.843 27 P CB -0.003 31.603 31.700 -0.156 0.000 0.787 28 D N -1.985 118.369 120.400 -0.076 0.000 2.349 28 D HA 0.049 4.688 4.640 -0.001 0.000 0.224 28 D C 1.396 177.695 176.300 -0.002 0.000 1.029 28 D CA 0.752 54.734 54.000 -0.030 0.000 0.879 28 D CB -0.854 39.929 40.800 -0.027 0.000 0.906 28 D HN 0.262 nan 8.370 nan 0.000 0.528 29 G N -0.726 108.073 108.800 -0.001 0.000 2.194 29 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.236 29 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.236 29 G C 0.423 175.359 174.900 0.060 0.000 0.987 29 G CA 0.190 45.322 45.100 0.054 0.000 0.635 29 G HN 0.459 nan 8.290 nan 0.000 0.520 30 T N 0.970 115.534 114.554 0.017 0.000 2.919 30 T HA 0.493 4.843 4.350 -0.001 0.000 0.302 30 T C 0.271 174.976 174.700 0.008 0.000 1.031 30 T CA 0.303 62.413 62.100 0.016 0.000 1.127 30 T CB 2.164 71.029 68.868 -0.006 0.000 0.952 30 T HN 0.539 nan 8.240 nan 0.000 0.540 31 V N 4.584 124.508 119.914 0.017 0.000 2.540 31 V HA 0.632 4.752 4.120 -0.001 0.000 0.302 31 V C -0.415 175.677 176.094 -0.003 0.000 1.035 31 V CA -0.757 61.545 62.300 0.004 0.000 0.873 31 V CB 1.885 33.711 31.823 0.005 0.000 0.992 31 V HN 1.108 nan 8.190 nan 0.000 0.428 32 D N 2.787 123.184 120.400 -0.004 0.000 3.145 32 D HA 0.610 5.249 4.640 -0.001 0.000 0.345 32 D C -0.290 176.009 176.300 -0.003 0.000 1.391 32 D CA -0.191 53.797 54.000 -0.020 0.000 0.930 32 D CB 1.443 42.228 40.800 -0.025 0.000 1.451 32 D HN 0.755 nan 8.370 nan 0.000 0.555 33 G N -1.731 107.045 108.800 -0.040 0.000 2.563 33 G HA2 0.570 4.530 3.960 -0.001 0.000 0.302 33 G HA3 0.570 4.530 3.960 -0.001 0.000 0.302 33 G C -1.361 173.610 174.900 0.118 0.000 1.301 33 G CA -0.513 44.603 45.100 0.027 0.000 0.965 33 G HN 0.549 nan 8.290 nan 0.000 0.480 34 T N -0.723 113.991 114.554 0.268 0.000 2.916 34 T HA 0.418 4.768 4.350 -0.001 0.000 0.305 34 T C 0.650 175.545 174.700 0.325 0.000 1.119 34 T CA -0.684 61.601 62.100 0.309 0.000 1.008 34 T CB 1.590 70.593 68.868 0.225 0.000 1.129 34 T HN 0.392 nan 8.240 nan 0.000 0.480 35 R N 1.265 121.889 120.500 0.207 0.000 2.310 35 R HA 0.107 4.447 4.340 -0.001 0.000 0.202 35 R C -0.165 176.313 176.300 0.297 0.000 0.933 35 R CA -0.122 56.049 56.100 0.118 0.000 1.054 35 R CB 0.090 30.352 30.300 -0.064 0.000 0.985 35 R HN 0.525 nan 8.270 nan 0.000 0.489 36 D N 1.362 121.917 120.400 0.260 0.000 2.344 36 D HA -0.019 4.620 4.640 -0.001 0.000 0.253 36 D C 1.057 177.452 176.300 0.158 0.000 1.255 36 D CA 0.028 54.139 54.000 0.185 0.000 0.894 36 D CB 0.719 41.589 40.800 0.117 0.000 1.067 36 D HN -0.238 nan 8.370 nan 0.000 0.492 37 R N 2.185 122.748 120.500 0.106 0.000 2.189 37 R HA -0.089 4.250 4.340 -0.001 0.000 0.223 37 R C 1.525 177.736 176.300 -0.148 0.000 1.092 37 R CA 0.960 56.969 56.100 -0.152 0.000 0.989 37 R CB -0.502 29.737 30.300 -0.101 0.000 0.876 37 R HN 0.531 nan 8.270 nan 0.000 0.457 38 S N -0.383 115.284 115.700 -0.056 0.000 2.603 38 S HA -0.008 4.462 4.470 -0.001 0.000 0.220 38 S C 0.586 175.149 174.600 -0.063 0.000 0.967 38 S CA -0.385 57.779 58.200 -0.060 0.000 0.920 38 S CB -0.026 63.156 63.200 -0.030 0.000 0.773 38 S HN 0.124 nan 8.310 nan 0.000 0.529 39 D N 1.676 122.050 120.400 -0.043 0.000 2.458 39 D HA 0.002 4.641 4.640 -0.001 0.000 0.243 39 D C 0.483 176.719 176.300 -0.107 0.000 1.146 39 D CA 0.168 54.149 54.000 -0.031 0.000 0.877 39 D CB 0.768 41.595 40.800 0.046 0.000 1.176 39 D HN 0.199 nan 8.370 nan 0.000 0.461 40 Q N 2.214 121.889 119.800 -0.209 0.000 2.444 40 Q HA -0.062 4.278 4.340 -0.001 0.000 0.206 40 Q C 0.402 176.139 176.000 -0.439 0.000 0.948 40 Q CA 0.680 56.278 55.803 -0.341 0.000 0.946 40 Q CB 0.003 28.487 28.738 -0.423 0.000 1.027 40 Q HN 0.603 nan 8.270 nan 0.000 0.513 41 H N -0.819 118.241 119.070 -0.018 0.000 2.592 41 H HA 0.187 4.743 4.556 -0.001 0.000 0.279 41 H C 1.494 176.814 175.328 -0.014 0.000 1.089 41 H CA -0.086 55.952 56.048 -0.017 0.000 1.150 41 H CB 0.358 30.118 29.762 -0.005 0.000 1.575 41 H HN 0.183 nan 8.280 nan 0.000 0.547 42 I N -2.114 118.481 120.570 0.041 0.000 3.956 42 I HA 0.195 4.365 4.170 -0.001 0.000 0.333 42 I C -0.331 175.775 176.117 -0.019 0.000 1.302 42 I CA -0.303 61.018 61.300 0.035 0.000 1.122 42 I CB 0.328 38.349 38.000 0.035 0.000 1.013 42 I HN -0.117 nan 8.210 nan 0.000 0.405 43 Q N 2.893 122.664 119.800 -0.048 0.000 2.307 43 Q HA 0.614 4.954 4.340 -0.001 0.000 0.259 43 Q C -0.915 175.058 176.000 -0.046 0.000 0.998 43 Q CA 0.533 56.302 55.803 -0.057 0.000 0.923 43 Q CB 1.456 30.151 28.738 -0.071 0.000 1.196 43 Q HN 0.438 nan 8.270 nan 0.000 0.416 44 L N 1.742 122.939 121.223 -0.044 0.000 2.341 44 L HA 0.606 4.946 4.340 -0.001 0.000 0.267 44 L C -0.464 176.377 176.870 -0.048 0.000 1.009 44 L CA -1.287 53.516 54.840 -0.063 0.000 0.819 44 L CB 1.949 43.957 42.059 -0.084 0.000 1.323 44 L HN 0.408 nan 8.230 nan 0.000 0.425 45 Q N 2.033 121.794 119.800 -0.066 0.000 2.325 45 Q HA 0.595 4.935 4.340 -0.001 0.000 0.270 45 Q C -1.653 174.320 176.000 -0.045 0.000 1.020 45 Q CA -0.352 55.430 55.803 -0.035 0.000 0.785 45 Q CB 1.791 30.502 28.738 -0.046 0.000 1.259 45 Q HN 0.428 nan 8.270 nan 0.000 0.452 46 L N 2.150 123.369 121.223 -0.006 0.000 2.375 46 L HA 0.804 5.144 4.340 -0.001 0.000 0.268 46 L C -0.351 176.391 176.870 -0.215 0.000 1.058 46 L CA 0.047 54.832 54.840 -0.092 0.000 0.803 46 L CB 1.944 43.980 42.059 -0.039 0.000 1.212 46 L HN 0.885 nan 8.230 nan 0.000 0.451 47 S N 0.344 115.829 115.700 -0.358 0.000 2.537 47 S HA 0.899 5.369 4.470 -0.001 0.000 0.270 47 S C -1.054 173.268 174.600 -0.464 0.000 1.142 47 S CA -0.726 57.264 58.200 -0.351 0.000 0.870 47 S CB 1.588 64.778 63.200 -0.016 0.000 1.112 47 S HN 0.794 nan 8.310 nan 0.000 0.466 48 A N 1.419 124.017 122.820 -0.370 0.000 2.276 48 A HA 0.689 5.008 4.320 -0.001 0.000 0.316 48 A C 0.789 178.308 177.584 -0.109 0.000 1.229 48 A CA -0.548 51.364 52.037 -0.209 0.000 0.851 48 A CB 0.453 19.482 19.000 0.047 0.000 1.165 48 A HN 0.841 nan 8.150 nan 0.000 0.513 49 E N 1.078 121.171 120.200 -0.178 0.000 2.102 49 E HA 0.104 4.453 4.350 -0.001 0.000 0.190 49 E C 0.148 176.708 176.600 -0.066 0.000 0.971 49 E CA 0.995 57.298 56.400 -0.162 0.000 0.821 49 E CB 0.345 29.846 29.700 -0.331 0.000 0.777 49 E HN 0.582 nan 8.360 nan 0.000 0.460 50 S N -0.882 114.794 115.700 -0.041 0.000 2.651 50 S HA 0.354 4.823 4.470 -0.001 0.000 0.279 50 S C -0.703 173.940 174.600 0.072 0.000 1.148 50 S CA -0.752 57.459 58.200 0.019 0.000 0.837 50 S CB 2.297 65.504 63.200 0.013 0.000 1.138 50 S HN -0.119 nan 8.310 nan 0.000 0.478 51 V N 2.295 122.284 119.914 0.124 0.000 2.509 51 V HA 0.339 4.458 4.120 -0.001 0.000 0.297 51 V C 1.499 177.724 176.094 0.217 0.000 1.014 51 V CA 1.598 64.009 62.300 0.185 0.000 1.127 51 V CB -0.244 31.733 31.823 0.256 0.000 0.925 51 V HN 1.375 nan 8.190 nan 0.000 0.480 52 G N 3.865 112.742 108.800 0.128 0.000 2.184 52 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.264 52 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.264 52 G C 0.003 174.960 174.900 0.095 0.000 0.975 52 G CA 0.273 45.408 45.100 0.059 0.000 0.642 52 G HN 0.706 nan 8.290 nan 0.000 0.536 53 E N -0.144 120.101 120.200 0.074 0.000 2.158 53 E HA 0.581 4.930 4.350 -0.001 0.000 0.271 53 E C 0.098 176.667 176.600 -0.053 0.000 0.911 53 E CA -0.456 55.954 56.400 0.016 0.000 0.767 53 E CB 2.651 32.325 29.700 -0.044 0.000 1.120 53 E HN 0.751 nan 8.360 nan 0.000 0.405 54 V N -0.016 119.890 119.914 -0.013 0.000 3.102 54 V HA 0.565 4.685 4.120 -0.001 0.000 0.312 54 V C -1.333 174.751 176.094 -0.018 0.000 1.135 54 V CA -0.880 61.366 62.300 -0.089 0.000 1.022 54 V CB 1.231 33.044 31.823 -0.017 0.000 1.056 54 V HN 0.488 nan 8.190 nan 0.000 0.436 55 Y N 1.374 121.699 120.300 0.040 0.000 2.420 55 Y HA 0.767 5.316 4.550 -0.001 0.000 0.334 55 Y C 0.111 176.020 175.900 0.015 0.000 1.094 55 Y CA -1.518 56.661 58.100 0.132 0.000 1.126 55 Y CB 1.844 40.431 38.460 0.213 0.000 1.217 55 Y HN 0.580 nan 8.280 nan 0.000 0.462 56 I N 4.182 124.865 120.570 0.188 0.000 2.411 56 I HA 0.333 4.503 4.170 -0.001 0.000 0.284 56 I C -0.978 175.077 176.117 -0.103 0.000 1.012 56 I CA -0.689 60.572 61.300 -0.065 0.000 1.119 56 I CB 0.883 38.731 38.000 -0.254 0.000 1.261 56 I HN 0.500 nan 8.210 nan 0.000 0.448 57 K N 3.517 123.810 120.400 -0.179 0.000 2.318 57 K HA 0.550 4.870 4.320 -0.001 0.000 0.249 57 K C -0.457 176.019 176.600 -0.207 0.000 0.942 57 K CA -0.745 55.361 56.287 -0.301 0.000 0.808 57 K CB 2.176 34.324 32.500 -0.587 0.000 1.189 57 K HN 0.340 nan 8.250 nan 0.000 0.428 58 S N 1.139 116.729 115.700 -0.184 0.000 2.498 58 S HA -0.022 4.448 4.470 -0.001 0.000 0.281 58 S C 1.124 175.665 174.600 -0.099 0.000 1.265 58 S CA -0.053 58.087 58.200 -0.100 0.000 1.071 58 S CB 0.198 63.366 63.200 -0.054 0.000 0.894 58 S HN 0.722 nan 8.310 nan 0.000 0.491 59 T N 2.094 116.605 114.554 -0.071 0.000 2.985 59 T HA -0.015 4.335 4.350 -0.001 0.000 0.266 59 T C 1.444 176.116 174.700 -0.046 0.000 1.076 59 T CA 0.995 63.055 62.100 -0.066 0.000 1.135 59 T CB -0.288 68.546 68.868 -0.056 0.000 0.890 59 T HN 0.640 nan 8.240 nan 0.000 0.480 60 E N 2.027 122.212 120.200 -0.025 0.000 2.107 60 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 60 E C 2.195 178.813 176.600 0.031 0.000 0.982 60 E CA 1.726 58.124 56.400 -0.003 0.000 0.809 60 E CB -0.337 29.359 29.700 -0.008 0.000 0.756 60 E HN 0.745 nan 8.360 nan 0.000 0.459 61 T N -4.808 109.767 114.554 0.037 0.000 2.985 61 T HA 0.350 4.700 4.350 -0.001 0.000 0.254 61 T C 1.527 176.215 174.700 -0.020 0.000 1.021 61 T CA 0.507 62.621 62.100 0.024 0.000 0.957 61 T CB 0.565 69.453 68.868 0.033 0.000 1.047 61 T HN 0.292 nan 8.240 nan 0.000 0.511 62 G N 1.353 110.113 108.800 -0.066 0.000 2.179 62 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.260 62 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.260 62 G C -0.055 174.740 174.900 -0.174 0.000 0.977 62 G CA 0.206 45.234 45.100 -0.120 0.000 0.641 62 G HN 0.700 nan 8.290 nan 0.000 0.533 63 Q N -0.583 119.150 119.800 -0.112 0.000 2.373 63 Q HA 0.514 4.854 4.340 -0.001 0.000 0.255 63 Q C -0.529 175.365 176.000 -0.177 0.000 0.980 63 Q CA -0.153 55.614 55.803 -0.060 0.000 0.882 63 Q CB 0.575 29.305 28.738 -0.013 0.000 1.249 63 Q HN 0.417 nan 8.270 nan 0.000 0.438 64 Y N 0.816 121.054 120.300 -0.105 0.000 2.342 64 Y HA 0.244 4.794 4.550 -0.001 0.000 0.334 64 Y C -0.033 175.790 175.900 -0.127 0.000 1.067 64 Y CA -0.892 57.136 58.100 -0.120 0.000 1.128 64 Y CB 0.747 39.101 38.460 -0.176 0.000 1.200 64 Y HN 0.499 nan 8.280 nan 0.000 0.464 65 L N 3.281 124.528 121.223 0.039 0.000 2.453 65 L HA 0.541 4.881 4.340 -0.001 0.000 0.272 65 L C -0.204 176.731 176.870 0.108 0.000 1.182 65 L CA 0.328 55.158 54.840 -0.016 0.000 0.858 65 L CB -0.129 41.859 42.059 -0.118 0.000 1.120 65 L HN 0.747 nan 8.230 nan 0.000 0.474 66 A N 6.184 128.943 122.820 -0.102 0.000 2.572 66 A HA 0.675 4.994 4.320 -0.001 0.000 0.295 66 A C -1.178 176.405 177.584 -0.000 0.000 1.072 66 A CA -0.659 51.287 52.037 -0.152 0.000 0.691 66 A CB 1.326 19.861 19.000 -0.774 0.000 1.291 66 A HN 0.761 nan 8.150 nan 0.000 0.404 67 M N 2.666 122.408 119.600 0.238 0.000 2.181 67 M HA 0.419 4.899 4.480 -0.001 0.000 0.323 67 M C -0.700 175.861 176.300 0.435 0.000 1.004 67 M CA -0.596 54.922 55.300 0.364 0.000 0.941 67 M CB 0.996 33.855 32.600 0.431 0.000 1.579 67 M HN 0.953 nan 8.290 nan 0.000 0.427 68 D N 2.071 122.744 120.400 0.455 0.000 2.414 68 D HA 0.032 4.672 4.640 -0.001 0.000 0.259 68 D C 0.775 177.262 176.300 0.311 0.000 1.269 68 D CA -0.204 54.011 54.000 0.358 0.000 1.028 68 D CB 0.286 41.184 40.800 0.163 0.000 1.093 68 D HN 0.581 nan 8.370 nan 0.000 0.545 69 T N -1.825 112.880 114.554 0.252 0.000 2.977 69 T HA -0.113 4.236 4.350 -0.001 0.000 0.271 69 T C 0.451 175.294 174.700 0.239 0.000 1.105 69 T CA 1.073 63.334 62.100 0.268 0.000 1.116 69 T CB -0.418 68.564 68.868 0.190 0.000 0.878 69 T HN 0.328 nan 8.240 nan 0.000 0.509 70 D N -0.312 120.169 120.400 0.135 0.000 2.402 70 D HA 0.290 4.930 4.640 -0.001 0.000 0.216 70 D C 1.355 177.535 176.300 -0.200 0.000 1.128 70 D CA 0.597 54.615 54.000 0.030 0.000 0.833 70 D CB 0.317 41.116 40.800 -0.001 0.000 0.971 70 D HN 0.514 nan 8.370 nan 0.000 0.503 71 G N 1.079 109.755 108.800 -0.206 0.000 2.143 71 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.249 71 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.249 71 G C 0.236 175.037 174.900 -0.165 0.000 0.981 71 G CA -0.173 44.636 45.100 -0.486 0.000 0.665 71 G HN 0.317 nan 8.290 nan 0.000 0.528 72 L N 0.647 121.863 121.223 -0.012 0.000 2.312 72 L HA 0.569 4.909 4.340 -0.001 0.000 0.281 72 L C 1.064 178.040 176.870 0.177 0.000 1.070 72 L CA -0.959 53.909 54.840 0.047 0.000 0.805 72 L CB 1.250 43.333 42.059 0.040 0.000 1.174 72 L HN 0.009 nan 8.230 nan 0.000 0.434 73 L N 3.754 125.061 121.223 0.141 0.000 2.371 73 L HA 0.335 4.675 4.340 -0.001 0.000 0.272 73 L C -0.555 176.451 176.870 0.226 0.000 1.124 73 L CA -0.254 54.684 54.840 0.162 0.000 0.816 73 L CB 0.523 42.622 42.059 0.067 0.000 1.129 73 L HN 0.515 nan 8.230 nan 0.000 0.448 74 Y N 0.360 120.703 120.300 0.073 0.000 2.625 74 Y HA 0.750 5.300 4.550 -0.001 0.000 0.338 74 Y C -0.228 175.709 175.900 0.062 0.000 1.123 74 Y CA -1.453 56.678 58.100 0.050 0.000 1.046 74 Y CB 1.225 39.713 38.460 0.046 0.000 1.299 74 Y HN 0.459 nan 8.280 nan 0.000 0.464 75 G N 1.057 109.921 108.800 0.106 0.000 2.322 75 G HA2 0.441 4.400 3.960 -0.001 0.000 0.309 75 G HA3 0.441 4.400 3.960 -0.001 0.000 0.309 75 G C -1.120 173.850 174.900 0.115 0.000 1.121 75 G CA -0.574 44.531 45.100 0.009 0.000 0.886 75 G HN 0.682 nan 8.290 nan 0.000 0.447 76 S N 1.230 116.936 115.700 0.009 0.000 2.489 76 S HA 0.231 4.701 4.470 -0.001 0.000 0.291 76 S C 1.169 175.866 174.600 0.162 0.000 1.151 76 S CA -0.700 57.592 58.200 0.154 0.000 1.082 76 S CB 1.357 64.587 63.200 0.050 0.000 1.019 76 S HN 0.567 nan 8.310 nan 0.000 0.492 77 Q N 1.840 121.724 119.800 0.140 0.000 2.224 77 Q HA 0.012 4.352 4.340 -0.001 0.000 0.203 77 Q C 0.819 176.890 176.000 0.119 0.000 0.970 77 Q CA 0.950 56.823 55.803 0.118 0.000 0.865 77 Q CB -0.246 28.538 28.738 0.075 0.000 0.922 77 Q HN 0.870 nan 8.270 nan 0.000 0.445 78 T N -1.282 113.284 114.554 0.020 0.000 2.907 78 T HA 0.516 4.865 4.350 -0.001 0.000 0.292 78 T C -2.834 171.592 174.700 -0.456 0.000 1.043 78 T CA -2.210 59.805 62.100 -0.142 0.000 1.003 78 T CB 2.662 71.476 68.868 -0.091 0.000 1.084 78 T HN -0.171 nan 8.240 nan 0.000 0.483 79 P HA 0.311 nan 4.420 nan 0.000 0.276 79 P C -1.166 175.897 177.300 -0.395 0.000 1.235 79 P CA -0.251 62.230 63.100 -1.031 0.000 0.772 79 P CB 0.619 31.526 31.700 -1.323 0.000 0.871 80 N N 0.460 119.023 118.700 -0.228 0.000 3.157 80 N HA 0.110 4.849 4.740 -0.001 0.000 0.291 80 N C 0.940 176.432 175.510 -0.030 0.000 1.515 80 N CA -0.858 52.142 53.050 -0.083 0.000 0.807 80 N CB 0.238 38.704 38.487 -0.036 0.000 1.672 80 N HN 0.345 nan 8.380 nan 0.000 0.592 81 E N -0.234 119.949 120.200 -0.029 0.000 2.204 81 E HA -0.234 4.116 4.350 -0.001 0.000 0.195 81 E C 0.199 176.747 176.600 -0.087 0.000 0.990 81 E CA 1.364 57.730 56.400 -0.056 0.000 0.821 81 E CB -0.339 29.318 29.700 -0.072 0.000 0.750 81 E HN 0.735 nan 8.360 nan 0.000 0.477 82 E N -0.237 119.939 120.200 -0.039 0.000 2.511 82 E HA -0.029 4.320 4.350 -0.001 0.000 0.196 82 E C 1.304 177.816 176.600 -0.146 0.000 1.066 82 E CA 0.489 56.867 56.400 -0.037 0.000 0.871 82 E CB 0.025 29.811 29.700 0.144 0.000 0.863 82 E HN 0.352 nan 8.360 nan 0.000 0.520 83 C N 0.577 119.819 119.300 -0.097 0.000 2.791 83 C HA 0.247 4.706 4.460 -0.001 0.000 0.270 83 C C 0.876 175.885 174.990 0.032 0.000 1.257 83 C CA -0.498 58.533 59.018 0.022 0.000 1.699 83 C CB -0.617 27.177 27.740 0.090 0.000 1.904 83 C HN 0.251 nan 8.230 nan 0.000 0.603 84 L N 1.028 122.110 121.223 -0.235 0.000 2.292 84 L HA 0.499 4.838 4.340 -0.001 0.000 0.284 84 L C -0.750 175.804 176.870 -0.528 0.000 1.065 84 L CA 0.072 54.758 54.840 -0.256 0.000 0.806 84 L CB 0.744 42.669 42.059 -0.224 0.000 1.175 84 L HN 0.126 nan 8.230 nan 0.000 0.431 85 F N 2.726 122.697 119.950 0.034 0.000 2.551 85 F HA 0.464 4.991 4.527 -0.000 0.000 0.316 85 F C -0.183 175.669 175.800 0.086 0.000 1.089 85 F CA -0.713 57.342 58.000 0.092 0.000 0.915 85 F CB 1.682 40.797 39.000 0.191 0.000 1.186 85 F HN 0.144 nan 8.300 nan 0.000 0.456 86 L N 2.474 123.837 121.223 0.234 0.000 2.283 86 L HA 0.307 4.647 4.340 -0.001 0.000 0.287 86 L C 0.071 177.007 176.870 0.110 0.000 1.073 86 L CA -0.201 54.722 54.840 0.138 0.000 0.822 86 L CB 0.766 42.875 42.059 0.084 0.000 1.186 86 L HN 0.648 nan 8.230 nan 0.000 0.436 87 E N 5.239 125.477 120.200 0.063 0.000 2.130 87 E HA 0.311 4.661 4.350 -0.001 0.000 0.284 87 E C -0.835 175.683 176.600 -0.136 0.000 1.018 87 E CA -0.711 55.607 56.400 -0.136 0.000 0.817 87 E CB 0.701 30.432 29.700 0.051 0.000 1.078 87 E HN 0.435 nan 8.360 nan 0.000 0.396 88 R N 3.209 123.607 120.500 -0.169 0.000 2.795 88 R HA 0.381 4.721 4.340 -0.001 0.000 0.275 88 R C -0.725 175.556 176.300 -0.032 0.000 0.981 88 R CA -1.139 54.922 56.100 -0.066 0.000 0.917 88 R CB 1.179 31.509 30.300 0.050 0.000 1.202 88 R HN 0.549 nan 8.270 nan 0.000 0.469 89 L N 1.204 122.425 121.223 -0.003 0.000 2.417 89 L HA 0.310 4.650 4.340 -0.001 0.000 0.268 89 L C -0.267 176.670 176.870 0.111 0.000 1.158 89 L CA 0.394 55.258 54.840 0.040 0.000 0.819 89 L CB 0.574 42.646 42.059 0.022 0.000 1.112 89 L HN 0.581 nan 8.230 nan 0.000 0.458 90 E N 2.122 122.419 120.200 0.162 0.000 2.331 90 E HA 0.315 4.665 4.350 -0.001 0.000 0.275 90 E C -0.854 175.893 176.600 0.246 0.000 0.895 90 E CA -0.291 56.234 56.400 0.210 0.000 0.753 90 E CB 1.171 31.013 29.700 0.236 0.000 1.216 90 E HN 0.595 nan 8.360 nan 0.000 0.434 91 E N 2.614 122.931 120.200 0.196 0.000 2.539 91 E HA -0.329 4.021 4.350 -0.001 0.000 0.253 91 E C -0.677 176.013 176.600 0.150 0.000 1.145 91 E CA 0.778 57.291 56.400 0.189 0.000 0.738 91 E CB -1.617 28.255 29.700 0.287 0.000 1.308 91 E HN 0.791 nan 8.360 nan 0.000 0.409 92 N N -1.938 116.830 118.700 0.113 0.000 2.693 92 N HA -0.280 4.460 4.740 -0.001 0.000 0.249 92 N C 0.297 175.871 175.510 0.106 0.000 1.119 92 N CA 1.642 54.738 53.050 0.078 0.000 0.717 92 N CB -0.808 37.705 38.487 0.043 0.000 1.071 92 N HN 0.663 nan 8.380 nan 0.000 0.555 93 H N -2.914 116.123 119.070 -0.054 0.000 1.943 93 H HA 0.211 4.767 4.556 -0.001 0.000 0.139 93 H C -0.527 174.679 175.328 -0.205 0.000 0.981 93 H CA 0.192 56.121 56.048 -0.198 0.000 0.749 93 H CB 0.176 29.693 29.762 -0.408 0.000 0.643 93 H HN 0.144 nan 8.280 nan 0.000 0.334 94 Y N 1.236 121.533 120.300 -0.005 0.000 2.326 94 Y HA 0.404 4.954 4.550 -0.001 0.000 0.324 94 Y C 0.232 176.129 175.900 -0.005 0.000 1.291 94 Y CA -0.537 57.525 58.100 -0.063 0.000 1.348 94 Y CB 0.488 38.960 38.460 0.021 0.000 1.294 94 Y HN 0.197 nan 8.280 nan 0.000 0.525 95 N N -0.001 118.839 118.700 0.232 0.000 2.430 95 N HA 0.441 5.180 4.740 -0.001 0.000 0.292 95 N C -0.845 174.721 175.510 0.094 0.000 1.051 95 N CA -0.631 52.469 53.050 0.083 0.000 0.917 95 N CB 1.478 40.020 38.487 0.091 0.000 1.164 95 N HN 0.640 nan 8.380 nan 0.000 0.484 96 T N -1.579 112.910 114.554 -0.110 0.000 2.924 96 T HA 0.627 4.977 4.350 -0.001 0.000 0.291 96 T C -1.162 173.317 174.700 -0.368 0.000 1.045 96 T CA -0.634 61.484 62.100 0.030 0.000 1.015 96 T CB 0.912 69.935 68.868 0.258 0.000 1.103 96 T HN 0.294 nan 8.240 nan 0.000 0.496 97 Y N 0.552 121.010 120.300 0.262 0.000 2.327 97 Y HA 0.556 5.106 4.550 -0.001 0.000 0.325 97 Y C -0.230 175.811 175.900 0.234 0.000 0.999 97 Y CA -1.086 57.108 58.100 0.157 0.000 1.195 97 Y CB 1.235 39.614 38.460 -0.135 0.000 1.132 97 Y HN 0.580 nan 8.280 nan 0.000 0.455 98 I N 2.230 122.941 120.570 0.236 0.000 2.359 98 I HA 0.212 4.382 4.170 -0.001 0.000 0.294 98 I C 0.423 176.680 176.117 0.233 0.000 0.987 98 I CA -0.718 60.590 61.300 0.013 0.000 1.225 98 I CB 1.592 39.427 38.000 -0.275 0.000 1.366 98 I HN 0.529 nan 8.210 nan 0.000 0.466 99 S N 5.934 121.772 115.700 0.231 0.000 2.555 99 S HA -0.031 4.439 4.470 -0.001 0.000 0.293 99 S C 1.245 175.780 174.600 -0.108 0.000 1.248 99 S CA -0.072 58.149 58.200 0.036 0.000 1.096 99 S CB 0.311 63.651 63.200 0.233 0.000 0.881 99 S HN 0.758 nan 8.310 nan 0.000 0.498 100 K N 4.166 124.429 120.400 -0.227 0.000 2.026 100 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 100 K C 2.027 178.495 176.600 -0.220 0.000 1.048 100 K CA 1.651 57.831 56.287 -0.179 0.000 0.929 100 K CB -0.259 32.135 32.500 -0.177 0.000 0.713 100 K HN 0.589 nan 8.250 nan 0.000 0.439 101 K N 0.455 120.682 120.400 -0.288 0.000 2.113 101 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 101 K C 0.791 177.003 176.600 -0.646 0.000 1.047 101 K CA 1.674 57.699 56.287 -0.437 0.000 0.928 101 K CB -0.076 32.139 32.500 -0.474 0.000 0.716 101 K HN 0.384 nan 8.250 nan 0.000 0.446 102 H N -1.055 117.852 119.070 -0.273 0.000 2.472 102 H HA 0.364 4.920 4.556 -0.001 0.000 0.287 102 H C 0.869 175.961 175.328 -0.393 0.000 1.112 102 H CA 0.417 56.178 56.048 -0.478 0.000 1.021 102 H CB 0.590 29.853 29.762 -0.831 0.000 1.635 102 H HN 0.276 nan 8.280 nan 0.000 0.559 103 A N 0.895 123.597 122.820 -0.196 0.000 1.972 103 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 103 A C 2.237 179.743 177.584 -0.130 0.000 1.169 103 A CA 1.603 53.550 52.037 -0.149 0.000 0.635 103 A CB -0.174 18.761 19.000 -0.108 0.000 0.810 103 A HN 0.449 nan 8.150 nan 0.000 0.446 104 E N 0.032 120.149 120.200 -0.138 0.000 2.204 104 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 104 E C 1.410 177.964 176.600 -0.077 0.000 0.990 104 E CA 1.219 57.566 56.400 -0.088 0.000 0.821 104 E CB -0.056 29.589 29.700 -0.091 0.000 0.750 104 E HN 0.618 nan 8.360 nan 0.000 0.477 105 K N 0.163 120.461 120.400 -0.170 0.000 2.404 105 K HA 0.071 4.390 4.320 -0.001 0.000 0.194 105 K C -0.173 176.466 176.600 0.065 0.000 1.023 105 K CA 0.185 56.400 56.287 -0.119 0.000 1.094 105 K CB 0.290 32.533 32.500 -0.429 0.000 0.841 105 K HN 0.041 nan 8.250 nan 0.000 0.523 106 N N 0.634 119.331 118.700 -0.005 0.000 2.714 106 N HA -0.159 4.581 4.740 -0.001 0.000 0.253 106 N C -1.668 173.935 175.510 0.155 0.000 1.024 106 N CA 0.754 53.787 53.050 -0.028 0.000 0.726 106 N CB -1.240 37.352 38.487 0.175 0.000 0.908 106 N HN 0.236 nan 8.380 nan 0.000 0.542 107 W N 0.824 122.027 121.300 -0.162 0.000 2.316 107 W HA 0.519 5.179 4.660 -0.001 0.000 0.308 107 W C 0.369 176.827 176.519 -0.102 0.000 1.106 107 W CA -0.541 56.791 57.345 -0.020 0.000 1.262 107 W CB -0.141 29.336 29.460 0.028 0.000 1.233 107 W HN 0.012 nan 8.180 nan 0.000 0.447 108 F N 1.272 121.366 119.950 0.240 0.000 2.497 108 F HA 0.522 5.048 4.527 -0.000 0.000 0.331 108 F C 0.342 176.244 175.800 0.170 0.000 1.060 108 F CA -1.433 56.677 58.000 0.182 0.000 0.989 108 F CB 0.588 39.630 39.000 0.070 0.000 1.245 108 F HN -0.282 nan 8.300 nan 0.000 0.486 109 V N 1.422 121.567 119.914 0.385 0.000 2.488 109 V HA 0.640 4.760 4.120 -0.001 0.000 0.277 109 V C 0.330 176.619 176.094 0.326 0.000 1.046 109 V CA -0.035 62.375 62.300 0.184 0.000 0.986 109 V CB 0.489 32.240 31.823 -0.120 0.000 0.989 109 V HN 0.879 nan 8.190 nan 0.000 0.475 110 G N 4.389 113.331 108.800 0.237 0.000 2.720 110 G HA2 0.659 4.618 3.960 -0.001 0.000 0.295 110 G HA3 0.659 4.618 3.960 -0.001 0.000 0.295 110 G C -1.730 173.233 174.900 0.104 0.000 1.437 110 G CA -0.713 44.512 45.100 0.209 0.000 0.886 110 G HN 0.567 nan 8.290 nan 0.000 0.509 111 L N 1.202 122.432 121.223 0.012 0.000 2.341 111 L HA 0.491 4.831 4.340 -0.001 0.000 0.278 111 L C 0.407 177.187 176.870 -0.151 0.000 1.005 111 L CA -0.910 53.886 54.840 -0.073 0.000 0.818 111 L CB 2.234 44.250 42.059 -0.072 0.000 1.259 111 L HN 0.414 nan 8.230 nan 0.000 0.418 112 K N 1.652 121.962 120.400 -0.149 0.000 2.120 112 K HA 0.207 4.527 4.320 -0.001 0.000 0.245 112 K C 0.685 177.203 176.600 -0.137 0.000 1.024 112 K CA -0.515 55.688 56.287 -0.140 0.000 0.906 112 K CB 0.940 33.369 32.500 -0.119 0.000 1.051 112 K HN 0.413 nan 8.250 nan 0.000 0.491 113 K N 0.946 121.294 120.400 -0.086 0.000 2.211 113 K HA -0.165 4.155 4.320 -0.001 0.000 0.204 113 K C 1.155 177.788 176.600 0.055 0.000 1.047 113 K CA 1.621 57.901 56.287 -0.013 0.000 0.935 113 K CB -0.181 32.303 32.500 -0.027 0.000 0.728 113 K HN 0.509 nan 8.250 nan 0.000 0.452 114 N N -0.381 118.287 118.700 -0.053 0.000 2.383 114 N HA 0.021 4.760 4.740 -0.001 0.000 0.192 114 N C 0.877 176.239 175.510 -0.247 0.000 1.141 114 N CA 0.781 53.797 53.050 -0.058 0.000 0.851 114 N CB 0.595 39.053 38.487 -0.050 0.000 0.976 114 N HN 0.211 nan 8.380 nan 0.000 0.465 115 G N -0.609 107.807 108.800 -0.640 0.000 2.176 115 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.253 115 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.253 115 G C 0.052 174.716 174.900 -0.393 0.000 0.979 115 G CA 0.422 44.946 45.100 -0.961 0.000 0.641 115 G HN 0.885 nan 8.290 nan 0.000 0.530 116 S N -0.330 115.225 115.700 -0.242 0.000 2.585 116 S HA 0.729 5.198 4.470 -0.001 0.000 0.277 116 S C 0.423 174.954 174.600 -0.116 0.000 1.241 116 S CA -0.294 57.822 58.200 -0.139 0.000 1.041 116 S CB 2.486 65.627 63.200 -0.097 0.000 0.987 116 S HN 0.987 nan 8.310 nan 0.000 0.512 117 V N 2.723 122.593 119.914 -0.073 0.000 2.740 117 V HA 0.192 4.311 4.120 -0.001 0.000 0.303 117 V C 0.740 176.802 176.094 -0.053 0.000 1.054 117 V CA -0.122 62.152 62.300 -0.045 0.000 1.106 117 V CB 0.692 32.503 31.823 -0.020 0.000 0.957 117 V HN 0.910 nan 8.190 nan 0.000 0.486 118 K N 3.971 124.342 120.400 -0.048 0.000 2.234 118 K HA 0.321 4.641 4.320 -0.001 0.000 0.282 118 K C 0.257 176.809 176.600 -0.080 0.000 1.039 118 K CA -0.544 55.702 56.287 -0.069 0.000 0.928 118 K CB 0.602 33.057 32.500 -0.074 0.000 1.039 118 K HN 0.597 nan 8.250 nan 0.000 0.470 119 R N 2.288 122.715 120.500 -0.121 0.000 2.590 119 R HA -0.003 4.337 4.340 -0.001 0.000 0.274 119 R C 1.249 177.359 176.300 -0.317 0.000 1.061 119 R CA 0.566 56.546 56.100 -0.200 0.000 1.081 119 R CB 0.564 30.738 30.300 -0.210 0.000 0.984 119 R HN 0.954 nan 8.270 nan 0.000 0.448 120 G N 4.698 113.195 108.800 -0.506 0.000 2.574 120 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.220 120 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.220 120 G C -1.048 173.286 174.900 -0.943 0.000 1.173 120 G CA 0.485 45.137 45.100 -0.748 0.000 0.772 120 G HN 0.585 nan 8.290 nan 0.000 0.585 121 P HA -0.026 nan 4.420 nan 0.000 0.225 121 P C 1.660 178.887 177.300 -0.123 0.000 1.148 121 P CA 0.705 63.541 63.100 -0.440 0.000 0.779 121 P CB 0.128 31.658 31.700 -0.283 0.000 0.780 122 R N -0.920 119.485 120.500 -0.159 0.000 2.297 122 R HA 0.121 4.460 4.340 -0.001 0.000 0.197 122 R C 1.094 177.375 176.300 -0.032 0.000 0.943 122 R CA 0.547 56.615 56.100 -0.053 0.000 1.038 122 R CB -1.379 28.869 30.300 -0.086 0.000 0.957 122 R HN 0.303 nan 8.270 nan 0.000 0.484 123 T N -0.282 114.260 114.554 -0.020 0.000 2.902 123 T HA 0.528 4.877 4.350 -0.001 0.000 0.280 123 T C -0.196 174.582 174.700 0.129 0.000 0.992 123 T CA -0.604 61.478 62.100 -0.030 0.000 1.015 123 T CB 1.378 70.328 68.868 0.137 0.000 1.044 123 T HN 0.515 nan 8.240 nan 0.000 0.520 124 H N -2.617 116.472 119.070 0.032 0.000 2.984 124 H HA 0.368 4.923 4.556 -0.001 0.000 0.298 124 H C -1.880 173.355 175.328 -0.154 0.000 1.378 124 H CA -1.243 54.869 56.048 0.107 0.000 1.241 124 H CB -0.598 29.253 29.762 0.147 0.000 1.894 124 H HN 0.564 nan 8.280 nan 0.000 0.511 125 Y N 1.072 121.497 120.300 0.208 0.000 2.805 125 Y HA 0.269 4.818 4.550 -0.001 0.000 0.337 125 Y C 1.995 177.959 175.900 0.108 0.000 1.252 125 Y CA 2.569 60.693 58.100 0.039 0.000 1.515 125 Y CB 0.355 38.927 38.460 0.188 0.000 1.305 125 Y HN 1.208 nan 8.280 nan 0.000 0.600 126 G N 1.352 110.255 108.800 0.172 0.000 2.213 126 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.226 126 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.226 126 G C 0.065 174.960 174.900 -0.008 0.000 0.992 126 G CA -0.173 44.993 45.100 0.109 0.000 0.632 126 G HN 0.554 nan 8.290 nan 0.000 0.511 127 Q N 0.054 119.758 119.800 -0.160 0.000 2.260 127 Q HA 0.527 4.867 4.340 -0.001 0.000 0.242 127 Q C 0.897 176.742 176.000 -0.259 0.000 0.932 127 Q CA -0.654 55.000 55.803 -0.248 0.000 0.891 127 Q CB 0.866 29.346 28.738 -0.430 0.000 1.222 127 Q HN 0.029 nan 8.270 nan 0.000 0.453 128 K N 0.726 120.982 120.400 -0.239 0.000 2.228 128 K HA -0.002 4.317 4.320 -0.001 0.000 0.202 128 K C 1.701 178.089 176.600 -0.354 0.000 1.051 128 K CA 0.856 56.970 56.287 -0.288 0.000 0.960 128 K CB -0.286 32.078 32.500 -0.226 0.000 0.743 128 K HN 0.672 nan 8.250 nan 0.000 0.458 129 A N 2.050 124.684 122.820 -0.310 0.000 2.024 129 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 129 A C 2.020 179.406 177.584 -0.332 0.000 1.164 129 A CA 1.333 53.187 52.037 -0.304 0.000 0.643 129 A CB -0.745 18.120 19.000 -0.225 0.000 0.806 129 A HN 0.458 nan 8.150 nan 0.000 0.451 130 I N -3.222 117.151 120.570 -0.328 0.000 3.793 130 I HA 0.291 4.461 4.170 -0.001 0.000 0.315 130 I C -0.241 175.782 176.117 -0.157 0.000 1.275 130 I CA -0.113 61.070 61.300 -0.195 0.000 1.214 130 I CB -0.079 37.644 38.000 -0.463 0.000 1.018 130 I HN -0.004 nan 8.210 nan 0.000 0.439 131 L N 2.161 123.118 121.223 -0.442 0.000 2.260 131 L HA 0.463 4.802 4.340 -0.001 0.000 0.289 131 L C -0.931 175.608 176.870 -0.553 0.000 1.057 131 L CA -0.220 54.340 54.840 -0.465 0.000 0.811 131 L CB 0.534 42.059 42.059 -0.890 0.000 1.184 131 L HN 0.029 nan 8.230 nan 0.000 0.429 132 F N 3.459 123.446 119.950 0.062 0.000 2.556 132 F HA 0.635 5.161 4.527 -0.001 0.000 0.327 132 F C -0.090 175.883 175.800 0.287 0.000 1.059 132 F CA -0.687 57.418 58.000 0.174 0.000 0.953 132 F CB 1.862 41.007 39.000 0.241 0.000 1.227 132 F HN 0.169 nan 8.300 nan 0.000 0.478 133 L N 3.999 125.517 121.223 0.493 0.000 2.376 133 L HA 0.424 4.763 4.340 -0.001 0.000 0.275 133 L C -2.570 174.501 176.870 0.336 0.000 0.987 133 L CA -1.977 53.067 54.840 0.341 0.000 0.828 133 L CB 2.414 44.648 42.059 0.292 0.000 1.249 133 L HN 0.281 nan 8.230 nan 0.000 0.409 134 P HA 0.230 nan 4.420 nan 0.000 0.281 134 P C -1.022 176.370 177.300 0.153 0.000 1.286 134 P CA -0.099 63.128 63.100 0.212 0.000 0.772 134 P CB 0.798 32.607 31.700 0.183 0.000 0.862 135 L N 6.182 127.504 121.223 0.165 0.000 2.334 135 L HA 0.533 4.873 4.340 -0.001 0.000 0.275 135 L C -1.807 175.098 176.870 0.059 0.000 1.036 135 L CA -2.790 52.112 54.840 0.103 0.000 0.807 135 L CB 1.586 43.719 42.059 0.124 0.000 1.231 135 L HN 0.177 nan 8.230 nan 0.000 0.438 136 P HA 0.096 nan 4.420 nan 0.000 0.272 136 P C -0.388 176.902 177.300 -0.017 0.000 1.240 136 P CA -0.257 62.847 63.100 0.007 0.000 0.791 136 P CB 1.074 32.775 31.700 0.001 0.000 0.978 137 V N 0.000 119.898 119.914 -0.027 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556