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 3crh_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN SECLFLERLE 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 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.027 58.000 0.044 0.000 1.383 1 F CB 0.000 39.020 39.000 0.034 0.000 1.145 2 N N 3.238 121.955 118.700 0.028 0.000 2.430 2 N HA 0.458 5.198 4.740 -0.000 0.000 0.265 2 N C -0.469 174.974 175.510 -0.110 0.000 1.100 2 N CA 0.165 53.206 53.050 -0.016 0.000 0.961 2 N CB 1.523 40.028 38.487 0.030 0.000 1.075 2 N HN 0.291 nan 8.380 nan 0.000 0.478 3 L N 3.269 124.397 121.223 -0.157 0.000 2.334 3 L HA 0.582 4.922 4.340 -0.000 0.000 0.270 3 L C -1.950 174.870 176.870 -0.084 0.000 1.018 3 L CA -1.927 52.808 54.840 -0.175 0.000 0.811 3 L CB 1.434 43.340 42.059 -0.255 0.000 1.271 3 L HN 0.258 nan 8.230 nan 0.000 0.443 4 P HA 0.285 nan 4.420 nan 0.000 0.281 4 P C -2.616 174.657 177.300 -0.045 0.000 1.249 4 P CA -1.263 61.821 63.100 -0.027 0.000 0.810 4 P CB 0.236 31.937 31.700 0.001 0.000 1.008 5 P HA 0.426 nan 4.420 nan 0.000 0.276 5 P C 0.128 177.388 177.300 -0.067 0.000 1.252 5 P CA 0.334 63.405 63.100 -0.049 0.000 0.802 5 P CB 0.553 32.234 31.700 -0.032 0.000 1.035 6 G N 0.944 109.690 108.800 -0.090 0.000 2.462 6 G HA2 0.065 4.025 3.960 -0.000 0.000 0.685 6 G HA3 0.065 4.025 3.960 -0.000 0.000 0.685 6 G C -1.205 173.565 174.900 -0.217 0.000 1.295 6 G CA -0.311 44.722 45.100 -0.112 0.000 0.941 6 G HN 1.011 nan 8.290 nan 0.000 0.554 7 N N -2.684 115.881 118.700 -0.225 0.000 3.038 7 N HA 0.711 5.450 4.740 -0.000 0.000 0.307 7 N C -0.051 175.260 175.510 -0.332 0.000 1.441 7 N CA -0.922 51.915 53.050 -0.355 0.000 0.772 7 N CB 0.756 39.150 38.487 -0.155 0.000 1.651 7 N HN 0.467 nan 8.380 nan 0.000 0.593 8 Y N -0.873 119.454 120.300 0.045 0.000 2.458 8 Y HA 0.417 4.967 4.550 -0.000 0.000 0.256 8 Y C 1.316 177.238 175.900 0.037 0.000 1.159 8 Y CA -0.504 57.625 58.100 0.049 0.000 1.261 8 Y CB -0.024 38.475 38.460 0.064 0.000 1.119 8 Y HN 0.450 nan 8.280 nan 0.000 0.524 9 K N 1.093 121.569 120.400 0.128 0.000 2.059 9 K HA -0.162 4.157 4.320 -0.000 0.000 0.212 9 K C 0.493 177.136 176.600 0.072 0.000 1.050 9 K CA 1.454 57.793 56.287 0.087 0.000 0.927 9 K CB -0.051 32.477 32.500 0.047 0.000 0.714 9 K HN 0.224 nan 8.250 nan 0.000 0.447 10 K N 0.913 121.350 120.400 0.062 0.000 2.123 10 K HA 0.248 4.568 4.320 -0.000 0.000 0.248 10 K C -2.518 174.113 176.600 0.051 0.000 0.969 10 K CA -2.307 54.006 56.287 0.043 0.000 0.882 10 K CB 1.217 33.733 32.500 0.025 0.000 1.080 10 K HN -0.101 nan 8.250 nan 0.000 0.441 11 P HA 0.084 nan 4.420 nan 0.000 0.272 11 P C -1.172 176.137 177.300 0.015 0.000 1.230 11 P CA -0.098 63.010 63.100 0.013 0.000 0.788 11 P CB 0.775 32.465 31.700 -0.016 0.000 0.949 12 K N 0.840 121.248 120.400 0.012 0.000 2.444 12 K HA 0.623 4.943 4.320 -0.000 0.000 0.252 12 K C -0.651 175.948 176.600 -0.002 0.000 0.993 12 K CA -0.973 55.328 56.287 0.023 0.000 0.847 12 K CB 1.728 34.270 32.500 0.069 0.000 1.340 12 K HN 0.337 nan 8.250 nan 0.000 0.446 13 L N 2.301 123.535 121.223 0.019 0.000 2.307 13 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 13 L C -0.647 176.345 176.870 0.205 0.000 1.023 13 L CA -0.930 53.921 54.840 0.018 0.000 0.810 13 L CB 1.048 43.023 42.059 -0.140 0.000 1.231 13 L HN 0.357 nan 8.230 nan 0.000 0.423 14 L N 3.865 125.246 121.223 0.264 0.000 2.264 14 L HA 0.308 4.648 4.340 -0.000 0.000 0.287 14 L C -0.848 176.408 176.870 0.643 0.000 1.039 14 L CA -0.479 54.584 54.840 0.371 0.000 0.829 14 L CB 0.762 42.868 42.059 0.078 0.000 1.211 14 L HN 0.483 nan 8.230 nan 0.000 0.427 15 Y N 3.762 124.357 120.300 0.491 0.000 2.452 15 Y HA 0.165 4.715 4.550 -0.000 0.000 0.348 15 Y C 0.268 176.240 175.900 0.119 0.000 0.985 15 Y CA -0.240 58.040 58.100 0.299 0.000 1.214 15 Y CB 0.964 39.546 38.460 0.203 0.000 1.136 15 Y HN 0.600 nan 8.280 nan 0.000 0.523 16 C N 6.345 125.433 119.300 -0.352 0.000 2.482 16 C HA 0.193 4.653 4.460 -0.000 0.000 0.378 16 C C 1.644 176.277 174.990 -0.594 0.000 1.284 16 C CA 0.342 58.913 59.018 -0.745 0.000 1.826 16 C CB -1.186 26.107 27.740 -0.745 0.000 2.473 16 C HN 1.033 nan 8.230 nan 0.000 0.562 17 S N 4.199 119.680 115.700 -0.366 0.000 2.555 17 S HA -0.134 4.336 4.470 -0.000 0.000 0.230 17 S C 1.568 176.035 174.600 -0.223 0.000 0.978 17 S CA 1.300 59.401 58.200 -0.166 0.000 0.934 17 S CB -0.442 62.707 63.200 -0.086 0.000 0.766 17 S HN 0.894 nan 8.310 nan 0.000 0.533 18 N N 2.601 121.122 118.700 -0.298 0.000 2.062 18 N HA 0.013 4.753 4.740 -0.000 0.000 0.191 18 N C 1.522 176.945 175.510 -0.146 0.000 1.042 18 N CA 1.969 54.891 53.050 -0.213 0.000 0.845 18 N CB -0.859 37.495 38.487 -0.223 0.000 1.024 18 N HN 0.504 nan 8.380 nan 0.000 0.424 19 G N -2.858 105.866 108.800 -0.128 0.000 3.274 19 G HA2 0.371 4.331 3.960 -0.000 0.000 0.250 19 G HA3 0.371 4.331 3.960 -0.000 0.000 0.250 19 G C 0.581 175.256 174.900 -0.376 0.000 1.024 19 G CA 0.232 45.285 45.100 -0.077 0.000 0.840 19 G HN 0.630 nan 8.290 nan 0.000 0.522 20 G N 0.161 108.651 108.800 -0.515 0.000 2.147 20 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 20 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 20 G C 0.022 174.266 174.900 -1.094 0.000 1.005 20 G CA 0.303 44.867 45.100 -0.894 0.000 0.713 20 G HN 0.729 nan 8.290 nan 0.000 0.515 21 H N -1.124 117.528 119.070 -0.697 0.000 2.483 21 H HA 0.671 5.227 4.556 -0.000 0.000 0.338 21 H C 0.002 175.057 175.328 -0.456 0.000 1.152 21 H CA -0.619 55.129 56.048 -0.500 0.000 1.264 21 H CB 0.628 30.255 29.762 -0.225 0.000 1.510 21 H HN 0.095 nan 8.280 nan 0.000 0.530 22 F N 1.235 121.228 119.950 0.072 0.000 2.404 22 F HA 0.140 4.667 4.527 -0.000 0.000 0.345 22 F C 0.170 176.043 175.800 0.122 0.000 1.110 22 F CA -0.943 57.126 58.000 0.116 0.000 1.130 22 F CB 0.531 39.603 39.000 0.119 0.000 1.129 22 F HN 0.308 nan 8.300 nan 0.000 0.500 23 L N 4.881 126.309 121.223 0.342 0.000 2.513 23 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 23 L C 0.030 176.968 176.870 0.114 0.000 1.187 23 L CA 0.487 55.435 54.840 0.180 0.000 0.895 23 L CB -0.089 41.992 42.059 0.036 0.000 1.147 23 L HN 0.692 nan 8.230 nan 0.000 0.483 24 R N 5.436 125.984 120.500 0.079 0.000 2.621 24 R HA 0.610 4.950 4.340 -0.000 0.000 0.292 24 R C -1.364 174.948 176.300 0.020 0.000 0.969 24 R CA -0.686 55.455 56.100 0.068 0.000 0.887 24 R CB 1.086 31.446 30.300 0.101 0.000 1.180 24 R HN 0.742 nan 8.270 nan 0.000 0.450 25 I N 6.238 126.819 120.570 0.018 0.000 2.354 25 I HA 0.249 4.419 4.170 -0.000 0.000 0.286 25 I C -0.211 175.877 176.117 -0.049 0.000 1.007 25 I CA -0.654 60.636 61.300 -0.017 0.000 1.167 25 I CB 1.440 39.423 38.000 -0.029 0.000 1.320 25 I HN 0.449 nan 8.210 nan 0.000 0.458 26 L N 7.953 129.117 121.223 -0.099 0.000 2.375 26 L HA 0.279 4.618 4.340 -0.000 0.000 0.271 26 L C -1.343 175.413 176.870 -0.190 0.000 1.107 26 L CA -1.489 53.213 54.840 -0.231 0.000 0.806 26 L CB 0.947 42.911 42.059 -0.158 0.000 1.146 26 L HN 0.297 nan 8.230 nan 0.000 0.447 27 P HA -0.216 nan 4.420 nan 0.000 0.217 27 P C 0.691 177.957 177.300 -0.057 0.000 1.151 27 P CA 1.300 64.323 63.100 -0.128 0.000 0.849 27 P CB 0.026 31.648 31.700 -0.129 0.000 0.787 28 D N -1.972 118.393 120.400 -0.059 0.000 2.378 28 D HA 0.018 4.658 4.640 -0.000 0.000 0.227 28 D C 1.409 177.714 176.300 0.007 0.000 1.012 28 D CA 0.999 54.987 54.000 -0.020 0.000 0.905 28 D CB -1.034 39.753 40.800 -0.023 0.000 0.895 28 D HN 0.286 nan 8.370 nan 0.000 0.532 29 G N -1.076 107.730 108.800 0.009 0.000 2.176 29 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 29 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 29 G C 0.338 175.281 174.900 0.072 0.000 0.986 29 G CA 0.189 45.328 45.100 0.065 0.000 0.643 29 G HN 0.467 nan 8.290 nan 0.000 0.522 30 T N 0.679 115.247 114.554 0.023 0.000 2.910 30 T HA 0.543 4.893 4.350 -0.000 0.000 0.293 30 T C 0.283 174.987 174.700 0.008 0.000 1.015 30 T CA 0.065 62.178 62.100 0.020 0.000 1.094 30 T CB 2.210 71.074 68.868 -0.007 0.000 0.968 30 T HN 0.481 nan 8.240 nan 0.000 0.521 31 V N 4.349 124.273 119.914 0.017 0.000 2.604 31 V HA 0.644 4.764 4.120 -0.000 0.000 0.305 31 V C -0.363 175.726 176.094 -0.008 0.000 1.043 31 V CA -0.705 61.596 62.300 0.001 0.000 0.888 31 V CB 1.897 33.721 31.823 0.002 0.000 0.995 31 V HN 1.106 nan 8.190 nan 0.000 0.429 32 D N 2.650 123.044 120.400 -0.011 0.000 3.376 32 D HA 0.584 5.224 4.640 -0.000 0.000 0.344 32 D C -0.365 175.931 176.300 -0.008 0.000 1.428 32 D CA -0.123 53.861 54.000 -0.026 0.000 0.949 32 D CB 1.443 42.221 40.800 -0.038 0.000 1.451 32 D HN 0.798 nan 8.370 nan 0.000 0.578 33 G N -1.500 107.272 108.800 -0.046 0.000 2.620 33 G HA2 0.544 4.504 3.960 -0.000 0.000 0.301 33 G HA3 0.544 4.504 3.960 -0.000 0.000 0.301 33 G C -1.464 173.482 174.900 0.076 0.000 1.347 33 G CA -0.429 44.681 45.100 0.016 0.000 0.971 33 G HN 0.527 nan 8.290 nan 0.000 0.488 34 T N -0.318 114.367 114.554 0.217 0.000 2.909 34 T HA 0.431 4.781 4.350 -0.000 0.000 0.299 34 T C 0.838 175.674 174.700 0.227 0.000 1.073 34 T CA -0.667 61.584 62.100 0.252 0.000 0.999 34 T CB 1.617 70.605 68.868 0.200 0.000 1.098 34 T HN 0.409 nan 8.240 nan 0.000 0.477 35 R N 1.219 121.782 120.500 0.105 0.000 2.297 35 R HA 0.111 4.451 4.340 -0.000 0.000 0.197 35 R C -0.089 176.311 176.300 0.168 0.000 0.943 35 R CA -0.041 56.025 56.100 -0.057 0.000 1.038 35 R CB 0.149 30.347 30.300 -0.169 0.000 0.957 35 R HN 0.500 nan 8.270 nan 0.000 0.484 36 D N 1.456 121.993 120.400 0.228 0.000 2.344 36 D HA -0.014 4.626 4.640 -0.000 0.000 0.253 36 D C 0.848 177.317 176.300 0.282 0.000 1.255 36 D CA 0.058 54.188 54.000 0.216 0.000 0.894 36 D CB 0.652 41.534 40.800 0.137 0.000 1.067 36 D HN -0.048 nan 8.370 nan 0.000 0.492 37 R N 2.239 122.922 120.500 0.305 0.000 2.237 37 R HA -0.104 4.236 4.340 -0.000 0.000 0.219 37 R C 1.348 177.642 176.300 -0.011 0.000 1.080 37 R CA 1.138 57.310 56.100 0.119 0.000 0.995 37 R CB 0.134 30.528 30.300 0.156 0.000 0.875 37 R HN 0.427 nan 8.270 nan 0.000 0.462 38 S N -0.489 115.231 115.700 0.034 0.000 2.603 38 S HA -0.043 4.427 4.470 -0.000 0.000 0.220 38 S C 0.504 175.094 174.600 -0.016 0.000 0.967 38 S CA -0.279 57.919 58.200 -0.003 0.000 0.920 38 S CB -0.044 63.163 63.200 0.012 0.000 0.773 38 S HN 0.230 nan 8.310 nan 0.000 0.529 39 D N 1.557 121.962 120.400 0.008 0.000 2.472 39 D HA -0.007 4.633 4.640 -0.000 0.000 0.237 39 D C 0.301 176.555 176.300 -0.078 0.000 1.141 39 D CA 0.260 54.265 54.000 0.009 0.000 0.875 39 D CB 0.702 41.552 40.800 0.084 0.000 1.192 39 D HN 0.189 nan 8.370 nan 0.000 0.450 40 Q N 2.113 121.807 119.800 -0.178 0.000 2.246 40 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 40 Q C 0.030 175.726 176.000 -0.508 0.000 0.883 40 Q CA 0.302 55.905 55.803 -0.334 0.000 0.952 40 Q CB 0.074 28.589 28.738 -0.373 0.000 1.078 40 Q HN 0.543 nan 8.270 nan 0.000 0.493 41 H N -0.682 118.373 119.070 -0.024 0.000 2.581 41 H HA 0.209 4.765 4.556 -0.000 0.000 0.275 41 H C 1.405 176.715 175.328 -0.031 0.000 1.126 41 H CA -0.031 56.000 56.048 -0.027 0.000 1.097 41 H CB 0.423 30.177 29.762 -0.013 0.000 1.626 41 H HN 0.178 nan 8.280 nan 0.000 0.565 42 I N -2.430 118.144 120.570 0.007 0.000 4.139 42 I HA 0.237 4.407 4.170 -0.000 0.000 0.335 42 I C -0.414 175.660 176.117 -0.072 0.000 1.327 42 I CA -0.356 60.935 61.300 -0.015 0.000 1.112 42 I CB 0.399 38.378 38.000 -0.036 0.000 1.058 42 I HN -0.121 nan 8.210 nan 0.000 0.396 43 Q N 3.031 122.778 119.800 -0.088 0.000 2.295 43 Q HA 0.621 4.961 4.340 -0.000 0.000 0.259 43 Q C -1.023 174.933 176.000 -0.073 0.000 0.976 43 Q CA 0.562 56.312 55.803 -0.089 0.000 0.923 43 Q CB 1.502 30.184 28.738 -0.093 0.000 1.185 43 Q HN 0.436 nan 8.270 nan 0.000 0.410 44 L N 2.043 123.226 121.223 -0.066 0.000 2.362 44 L HA 0.471 4.811 4.340 -0.000 0.000 0.275 44 L C -0.454 176.385 176.870 -0.052 0.000 0.998 44 L CA -1.192 53.602 54.840 -0.076 0.000 0.820 44 L CB 1.917 43.916 42.059 -0.101 0.000 1.270 44 L HN 0.427 nan 8.230 nan 0.000 0.415 45 Q N 2.743 122.506 119.800 -0.062 0.000 2.303 45 Q HA 0.573 4.913 4.340 -0.000 0.000 0.257 45 Q C -1.447 174.541 176.000 -0.020 0.000 0.941 45 Q CA -0.225 55.562 55.803 -0.027 0.000 0.931 45 Q CB 1.395 30.110 28.738 -0.038 0.000 1.215 45 Q HN 0.452 nan 8.270 nan 0.000 0.437 46 L N 2.690 123.924 121.223 0.019 0.000 2.334 46 L HA 0.736 5.076 4.340 -0.000 0.000 0.275 46 L C -0.399 176.374 176.870 -0.162 0.000 1.036 46 L CA 0.095 54.906 54.840 -0.049 0.000 0.807 46 L CB 1.941 44.015 42.059 0.024 0.000 1.231 46 L HN 0.892 nan 8.230 nan 0.000 0.438 47 S N 0.772 116.305 115.700 -0.278 0.000 2.570 47 S HA 0.930 5.400 4.470 -0.000 0.000 0.270 47 S C -1.067 173.361 174.600 -0.287 0.000 1.149 47 S CA -0.772 57.274 58.200 -0.256 0.000 0.837 47 S CB 1.660 64.878 63.200 0.030 0.000 1.124 47 S HN 0.767 nan 8.310 nan 0.000 0.465 48 A N 0.667 123.375 122.820 -0.187 0.000 2.304 48 A HA 0.739 5.059 4.320 -0.000 0.000 0.323 48 A C 0.718 178.357 177.584 0.091 0.000 1.195 48 A CA -0.509 51.489 52.037 -0.064 0.000 0.826 48 A CB 1.166 20.197 19.000 0.051 0.000 1.184 48 A HN 0.976 nan 8.150 nan 0.000 0.496 49 E N 1.794 122.026 120.200 0.053 0.000 2.033 49 E HA 0.051 4.401 4.350 -0.000 0.000 0.189 49 E C 0.385 177.032 176.600 0.078 0.000 0.979 49 E CA 1.857 58.329 56.400 0.121 0.000 0.802 49 E CB 0.139 29.833 29.700 -0.009 0.000 0.763 49 E HN 0.585 nan 8.360 nan 0.000 0.449 50 S N -1.185 114.547 115.700 0.052 0.000 2.661 50 S HA 0.466 4.936 4.470 -0.000 0.000 0.285 50 S C -1.139 173.532 174.600 0.119 0.000 1.138 50 S CA -0.771 57.478 58.200 0.082 0.000 0.855 50 S CB 1.889 65.129 63.200 0.066 0.000 1.136 50 S HN 0.029 nan 8.310 nan 0.000 0.484 51 V N 2.118 122.130 119.914 0.164 0.000 2.617 51 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 51 V C 1.555 177.781 176.094 0.219 0.000 1.040 51 V CA 1.817 64.244 62.300 0.211 0.000 1.149 51 V CB -0.149 31.836 31.823 0.270 0.000 0.914 51 V HN 1.371 nan 8.190 nan 0.000 0.487 52 G N 3.919 112.788 108.800 0.114 0.000 2.234 52 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 52 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 52 G C 0.082 175.023 174.900 0.068 0.000 0.987 52 G CA 0.289 45.398 45.100 0.015 0.000 0.625 52 G HN 0.692 nan 8.290 nan 0.000 0.532 53 E N 0.286 120.525 120.200 0.066 0.000 2.133 53 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 53 E C 0.090 176.640 176.600 -0.084 0.000 0.930 53 E CA -0.290 56.103 56.400 -0.011 0.000 0.770 53 E CB 2.406 32.075 29.700 -0.052 0.000 1.104 53 E HN 0.777 nan 8.360 nan 0.000 0.403 54 V N 0.572 120.437 119.914 -0.083 0.000 3.040 54 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 54 V C -1.318 174.661 176.094 -0.191 0.000 1.115 54 V CA -0.843 61.368 62.300 -0.149 0.000 0.998 54 V CB 1.173 32.966 31.823 -0.049 0.000 1.042 54 V HN 0.484 nan 8.190 nan 0.000 0.433 55 Y N 2.052 122.371 120.300 0.032 0.000 2.420 55 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 55 Y C 0.197 176.130 175.900 0.054 0.000 1.094 55 Y CA -1.002 57.173 58.100 0.126 0.000 1.126 55 Y CB 1.914 40.474 38.460 0.166 0.000 1.217 55 Y HN 0.565 nan 8.280 nan 0.000 0.462 56 I N 3.509 124.208 120.570 0.216 0.000 2.466 56 I HA 0.299 4.469 4.170 -0.000 0.000 0.279 56 I C -0.726 175.363 176.117 -0.045 0.000 1.033 56 I CA -0.671 60.618 61.300 -0.019 0.000 1.123 56 I CB 1.330 39.192 38.000 -0.229 0.000 1.237 56 I HN 0.446 nan 8.210 nan 0.000 0.460 57 K N 4.301 124.616 120.400 -0.142 0.000 2.221 57 K HA 0.450 4.770 4.320 -0.000 0.000 0.258 57 K C -0.156 176.301 176.600 -0.238 0.000 0.944 57 K CA -0.437 55.637 56.287 -0.355 0.000 0.823 57 K CB 1.863 33.988 32.500 -0.626 0.000 1.113 57 K HN 0.486 nan 8.250 nan 0.000 0.431 58 S N 2.218 117.785 115.700 -0.222 0.000 2.481 58 S HA 0.003 4.473 4.470 -0.000 0.000 0.276 58 S C 1.161 175.686 174.600 -0.125 0.000 1.247 58 S CA -0.065 58.059 58.200 -0.127 0.000 1.053 58 S CB 0.621 63.780 63.200 -0.068 0.000 0.925 58 S HN 0.754 nan 8.310 nan 0.000 0.491 59 T N 2.171 116.667 114.554 -0.097 0.000 2.915 59 T HA -0.079 4.270 4.350 -0.000 0.000 0.269 59 T C 1.447 176.105 174.700 -0.069 0.000 1.071 59 T CA 1.216 63.265 62.100 -0.085 0.000 1.132 59 T CB -0.354 68.472 68.868 -0.071 0.000 0.878 59 T HN 0.661 nan 8.240 nan 0.000 0.479 60 E N 2.062 122.226 120.200 -0.061 0.000 2.028 60 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 60 E C 2.335 178.930 176.600 -0.009 0.000 0.988 60 E CA 2.104 58.474 56.400 -0.050 0.000 0.799 60 E CB -0.489 29.161 29.700 -0.083 0.000 0.755 60 E HN 0.752 nan 8.360 nan 0.000 0.447 61 T N -4.840 109.720 114.554 0.009 0.000 2.990 61 T HA 0.346 4.695 4.350 -0.000 0.000 0.249 61 T C 1.514 176.191 174.700 -0.038 0.000 1.039 61 T CA 0.584 62.689 62.100 0.008 0.000 1.036 61 T CB 0.552 69.442 68.868 0.037 0.000 0.994 61 T HN 0.354 nan 8.240 nan 0.000 0.489 62 G N 1.295 110.037 108.800 -0.097 0.000 2.176 62 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.253 62 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.253 62 G C -0.082 174.667 174.900 -0.252 0.000 0.979 62 G CA 0.080 45.076 45.100 -0.173 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.530 63 Q N -0.769 118.937 119.800 -0.157 0.000 2.454 63 Q HA 0.519 4.859 4.340 -0.000 0.000 0.247 63 Q C -0.503 175.346 176.000 -0.251 0.000 1.028 63 Q CA 0.077 55.822 55.803 -0.097 0.000 0.910 63 Q CB 0.551 29.277 28.738 -0.020 0.000 1.276 63 Q HN 0.436 nan 8.270 nan 0.000 0.489 64 Y N 0.499 120.785 120.300 -0.023 0.000 2.360 64 Y HA 0.290 4.840 4.550 -0.000 0.000 0.337 64 Y C -0.234 175.624 175.900 -0.070 0.000 1.039 64 Y CA -0.971 57.118 58.100 -0.019 0.000 1.109 64 Y CB 1.032 39.504 38.460 0.019 0.000 1.201 64 Y HN 0.491 nan 8.280 nan 0.000 0.458 65 L N 3.420 124.687 121.223 0.074 0.000 2.416 65 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 65 L C -0.276 176.665 176.870 0.120 0.000 1.161 65 L CA 0.366 55.193 54.840 -0.022 0.000 0.845 65 L CB -0.150 41.808 42.059 -0.168 0.000 1.119 65 L HN 0.734 nan 8.230 nan 0.000 0.464 66 A N 6.221 128.975 122.820 -0.110 0.000 2.587 66 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 66 A C -1.225 176.361 177.584 0.003 0.000 1.087 66 A CA -0.681 51.269 52.037 -0.145 0.000 0.692 66 A CB 1.434 20.001 19.000 -0.723 0.000 1.291 66 A HN 0.760 nan 8.150 nan 0.000 0.407 67 M N 2.321 122.068 119.600 0.246 0.000 2.197 67 M HA 0.439 4.919 4.480 -0.000 0.000 0.301 67 M C -1.273 175.317 176.300 0.483 0.000 0.987 67 M CA -0.559 54.982 55.300 0.401 0.000 0.921 67 M CB 1.300 34.169 32.600 0.449 0.000 1.569 67 M HN 0.941 nan 8.290 nan 0.000 0.431 68 D N 2.005 122.704 120.400 0.497 0.000 2.451 68 D HA 0.236 4.876 4.640 -0.000 0.000 0.259 68 D C 1.067 177.567 176.300 0.333 0.000 1.201 68 D CA -0.075 54.151 54.000 0.378 0.000 1.028 68 D CB 0.334 41.224 40.800 0.150 0.000 1.095 68 D HN 0.683 nan 8.370 nan 0.000 0.539 69 T N -3.898 110.816 114.554 0.267 0.000 3.025 69 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 69 T C 0.655 175.455 174.700 0.167 0.000 1.126 69 T CA 0.877 63.111 62.100 0.223 0.000 1.105 69 T CB -0.327 68.650 68.868 0.181 0.000 0.884 69 T HN 0.352 nan 8.240 nan 0.000 0.522 70 D N 1.103 121.544 120.400 0.070 0.000 2.340 70 D HA 0.238 4.878 4.640 -0.000 0.000 0.217 70 D C 1.552 177.699 176.300 -0.254 0.000 1.081 70 D CA 0.592 54.566 54.000 -0.044 0.000 0.842 70 D CB 0.002 40.775 40.800 -0.046 0.000 0.934 70 D HN 0.615 nan 8.370 nan 0.000 0.511 71 G N 1.306 109.939 108.800 -0.279 0.000 2.179 71 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 71 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 71 G C 0.204 174.958 174.900 -0.243 0.000 1.010 71 G CA 0.050 44.792 45.100 -0.596 0.000 0.736 71 G HN 0.324 nan 8.290 nan 0.000 0.513 72 L N -0.002 121.192 121.223 -0.049 0.000 2.309 72 L HA 0.609 4.949 4.340 -0.000 0.000 0.282 72 L C 1.049 178.027 176.870 0.180 0.000 1.036 72 L CA -1.098 53.756 54.840 0.024 0.000 0.806 72 L CB 1.402 43.466 42.059 0.008 0.000 1.220 72 L HN 0.015 nan 8.230 nan 0.000 0.429 73 L N 3.238 124.554 121.223 0.155 0.000 2.439 73 L HA 0.419 4.759 4.340 -0.000 0.000 0.261 73 L C -0.689 176.348 176.870 0.279 0.000 1.153 73 L CA -0.309 54.647 54.840 0.193 0.000 0.808 73 L CB 0.693 42.800 42.059 0.079 0.000 1.126 73 L HN 0.533 nan 8.230 nan 0.000 0.460 74 Y N -1.049 119.295 120.300 0.074 0.000 2.702 74 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 74 Y C -0.432 175.510 175.900 0.071 0.000 1.203 74 Y CA -1.563 56.570 58.100 0.055 0.000 1.072 74 Y CB 0.861 39.353 38.460 0.054 0.000 1.327 74 Y HN 0.474 nan 8.280 nan 0.000 0.456 75 G N 1.338 110.203 108.800 0.108 0.000 2.350 75 G HA2 0.432 4.392 3.960 -0.000 0.000 0.306 75 G HA3 0.432 4.392 3.960 -0.000 0.000 0.306 75 G C -0.867 174.112 174.900 0.132 0.000 1.094 75 G CA -0.374 44.742 45.100 0.027 0.000 0.953 75 G HN 0.716 nan 8.290 nan 0.000 0.420 76 S N 1.688 117.410 115.700 0.037 0.000 2.525 76 S HA 0.171 4.641 4.470 -0.000 0.000 0.278 76 S C 1.350 176.076 174.600 0.211 0.000 1.234 76 S CA -0.642 57.678 58.200 0.200 0.000 1.058 76 S CB 1.182 64.454 63.200 0.122 0.000 0.983 76 S HN 0.602 nan 8.310 nan 0.000 0.495 77 Q N 2.235 122.149 119.800 0.191 0.000 2.167 77 Q HA 0.010 4.349 4.340 -0.000 0.000 0.202 77 Q C 0.227 176.335 176.000 0.180 0.000 0.970 77 Q CA 1.054 56.947 55.803 0.152 0.000 0.855 77 Q CB -0.130 28.673 28.738 0.107 0.000 0.911 77 Q HN 0.689 nan 8.270 nan 0.000 0.438 78 T N 1.921 116.565 114.554 0.149 0.000 2.907 78 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 78 T C -2.677 171.977 174.700 -0.077 0.000 1.043 78 T CA -1.560 60.576 62.100 0.060 0.000 1.003 78 T CB 2.348 71.228 68.868 0.019 0.000 1.084 78 T HN -0.037 nan 8.240 nan 0.000 0.483 79 P HA 0.302 nan 4.420 nan 0.000 0.281 79 P C -1.159 176.014 177.300 -0.212 0.000 1.252 79 P CA -0.403 62.343 63.100 -0.590 0.000 0.778 79 P CB 0.547 31.578 31.700 -1.115 0.000 0.895 80 N N -0.301 118.346 118.700 -0.087 0.000 2.831 80 N HA 0.203 4.943 4.740 -0.000 0.000 0.276 80 N C 0.833 176.333 175.510 -0.016 0.000 1.416 80 N CA -0.845 52.190 53.050 -0.024 0.000 0.799 80 N CB -0.133 38.370 38.487 0.026 0.000 1.554 80 N HN 0.145 nan 8.380 nan 0.000 0.541 81 S N -1.233 114.449 115.700 -0.030 0.000 2.465 81 S HA -0.187 4.283 4.470 -0.000 0.000 0.241 81 S C 0.665 175.184 174.600 -0.136 0.000 1.000 81 S CA 1.019 59.172 58.200 -0.079 0.000 0.964 81 S CB -0.699 62.451 63.200 -0.083 0.000 0.763 81 S HN 0.679 nan 8.310 nan 0.000 0.512 82 E N -0.193 119.961 120.200 -0.077 0.000 2.502 82 E HA 0.089 4.439 4.350 -0.000 0.000 0.194 82 E C 0.875 177.357 176.600 -0.197 0.000 1.062 82 E CA 0.305 56.649 56.400 -0.092 0.000 0.867 82 E CB -0.182 29.590 29.700 0.120 0.000 0.888 82 E HN 0.612 nan 8.360 nan 0.000 0.510 83 C N 0.749 119.963 119.300 -0.142 0.000 2.697 83 C HA 0.225 4.684 4.460 -0.000 0.000 0.267 83 C C 0.976 175.858 174.990 -0.180 0.000 1.278 83 C CA -0.429 58.569 59.018 -0.033 0.000 1.708 83 C CB -0.733 27.083 27.740 0.127 0.000 1.860 83 C HN 0.258 nan 8.230 nan 0.000 0.589 84 L N 0.950 121.901 121.223 -0.454 0.000 2.292 84 L HA 0.480 4.820 4.340 -0.000 0.000 0.284 84 L C -0.718 175.734 176.870 -0.697 0.000 1.065 84 L CA 0.125 54.656 54.840 -0.515 0.000 0.806 84 L CB 0.675 42.475 42.059 -0.431 0.000 1.175 84 L HN 0.123 nan 8.230 nan 0.000 0.431 85 F N 2.682 122.564 119.950 -0.114 0.000 2.565 85 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 85 F C -0.214 175.601 175.800 0.026 0.000 1.091 85 F CA -0.686 57.320 58.000 0.010 0.000 0.915 85 F CB 1.713 40.786 39.000 0.121 0.000 1.208 85 F HN 0.143 nan 8.300 nan 0.000 0.453 86 L N 2.562 123.902 121.223 0.194 0.000 2.295 86 L HA 0.276 4.616 4.340 -0.000 0.000 0.288 86 L C 0.170 177.091 176.870 0.085 0.000 1.079 86 L CA -0.191 54.713 54.840 0.107 0.000 0.830 86 L CB 0.628 42.726 42.059 0.065 0.000 1.200 86 L HN 0.658 nan 8.230 nan 0.000 0.438 87 E N 5.192 125.418 120.200 0.043 0.000 2.217 87 E HA 0.204 4.554 4.350 -0.000 0.000 0.279 87 E C -0.707 175.799 176.600 -0.157 0.000 1.068 87 E CA -0.507 55.799 56.400 -0.156 0.000 0.882 87 E CB 0.530 30.246 29.700 0.027 0.000 1.039 87 E HN 0.418 nan 8.360 nan 0.000 0.418 88 R N 3.431 123.821 120.500 -0.184 0.000 2.744 88 R HA 0.354 4.694 4.340 -0.000 0.000 0.279 88 R C -0.738 175.544 176.300 -0.031 0.000 0.977 88 R CA -1.135 54.921 56.100 -0.073 0.000 0.906 88 R CB 1.210 31.534 30.300 0.039 0.000 1.197 88 R HN 0.505 nan 8.270 nan 0.000 0.463 89 L N 1.340 122.564 121.223 0.001 0.000 2.436 89 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 89 L C -0.220 176.719 176.870 0.115 0.000 1.168 89 L CA 0.361 55.231 54.840 0.051 0.000 0.815 89 L CB 0.590 42.669 42.059 0.035 0.000 1.109 89 L HN 0.627 nan 8.230 nan 0.000 0.462 90 E N 2.037 122.335 120.200 0.164 0.000 2.290 90 E HA 0.311 4.661 4.350 -0.000 0.000 0.274 90 E C -0.711 176.032 176.600 0.239 0.000 0.889 90 E CA -0.263 56.259 56.400 0.203 0.000 0.760 90 E CB 1.087 30.921 29.700 0.223 0.000 1.206 90 E HN 0.590 nan 8.360 nan 0.000 0.419 91 E N 2.940 123.249 120.200 0.181 0.000 2.586 91 E HA -0.324 4.026 4.350 -0.000 0.000 0.259 91 E C -0.655 176.041 176.600 0.158 0.000 1.107 91 E CA 0.823 57.332 56.400 0.182 0.000 0.754 91 E CB -1.590 28.276 29.700 0.276 0.000 1.335 91 E HN 0.821 nan 8.360 nan 0.000 0.411 92 N N -1.845 116.924 118.700 0.114 0.000 2.714 92 N HA -0.285 4.455 4.740 -0.000 0.000 0.250 92 N C 0.367 175.925 175.510 0.080 0.000 1.117 92 N CA 1.668 54.760 53.050 0.069 0.000 0.719 92 N CB -1.068 37.439 38.487 0.033 0.000 1.081 92 N HN 0.748 nan 8.380 nan 0.000 0.557 93 H N -2.975 116.059 119.070 -0.060 0.000 2.192 93 H HA 0.121 4.677 4.556 -0.000 0.000 0.176 93 H C -0.321 174.824 175.328 -0.305 0.000 0.901 93 H CA -0.143 55.753 56.048 -0.255 0.000 0.923 93 H CB 0.589 30.067 29.762 -0.474 0.000 1.057 93 H HN 0.126 nan 8.280 nan 0.000 0.394 94 Y N 1.319 121.643 120.300 0.040 0.000 2.519 94 Y HA 0.312 4.862 4.550 -0.000 0.000 0.324 94 Y C -0.125 175.803 175.900 0.047 0.000 1.214 94 Y CA -1.009 57.074 58.100 -0.028 0.000 1.260 94 Y CB 0.686 39.087 38.460 -0.098 0.000 1.311 94 Y HN 0.146 nan 8.280 nan 0.000 0.505 95 N N 0.043 118.908 118.700 0.275 0.000 2.430 95 N HA 0.464 5.204 4.740 -0.000 0.000 0.292 95 N C -0.878 174.707 175.510 0.126 0.000 1.051 95 N CA -0.567 52.559 53.050 0.126 0.000 0.917 95 N CB 1.444 40.038 38.487 0.178 0.000 1.164 95 N HN 0.666 nan 8.380 nan 0.000 0.484 96 T N -1.420 113.079 114.554 -0.092 0.000 2.916 96 T HA 0.609 4.959 4.350 -0.000 0.000 0.292 96 T C -1.260 173.248 174.700 -0.319 0.000 1.055 96 T CA -0.626 61.499 62.100 0.042 0.000 1.009 96 T CB 0.880 69.863 68.868 0.192 0.000 1.118 96 T HN 0.276 nan 8.240 nan 0.000 0.497 97 Y N 0.601 121.059 120.300 0.264 0.000 2.327 97 Y HA 0.557 5.107 4.550 -0.000 0.000 0.325 97 Y C -0.150 175.932 175.900 0.303 0.000 0.999 97 Y CA -1.122 57.091 58.100 0.188 0.000 1.195 97 Y CB 1.277 39.678 38.460 -0.098 0.000 1.132 97 Y HN 0.591 nan 8.280 nan 0.000 0.455 98 I N 2.385 123.134 120.570 0.297 0.000 2.353 98 I HA 0.201 4.371 4.170 -0.000 0.000 0.293 98 I C 0.441 176.685 176.117 0.212 0.000 0.992 98 I CA -0.699 60.647 61.300 0.076 0.000 1.268 98 I CB 1.509 39.417 38.000 -0.154 0.000 1.387 98 I HN 0.542 nan 8.210 nan 0.000 0.478 99 S N 6.079 121.897 115.700 0.197 0.000 2.515 99 S HA -0.015 4.455 4.470 -0.000 0.000 0.285 99 S C 1.208 175.704 174.600 -0.173 0.000 1.265 99 S CA -0.157 58.030 58.200 -0.021 0.000 1.079 99 S CB 0.400 63.718 63.200 0.197 0.000 0.877 99 S HN 0.771 nan 8.310 nan 0.000 0.493 100 K N 4.585 124.797 120.400 -0.312 0.000 2.057 100 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 100 K C 2.135 178.552 176.600 -0.305 0.000 1.049 100 K CA 1.391 57.526 56.287 -0.253 0.000 0.931 100 K CB -0.655 31.693 32.500 -0.254 0.000 0.714 100 K HN 0.808 nan 8.250 nan 0.000 0.440 101 A N 0.818 123.388 122.820 -0.418 0.000 1.978 101 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 101 A C 0.835 177.926 177.584 -0.822 0.000 1.170 101 A CA 1.366 53.041 52.037 -0.604 0.000 0.636 101 A CB -0.435 18.128 19.000 -0.728 0.000 0.810 101 A HN 0.488 nan 8.150 nan 0.000 0.448 102 H N -1.828 117.081 119.070 -0.268 0.000 2.528 102 H HA 0.498 5.054 4.556 -0.000 0.000 0.256 102 H C 1.451 176.534 175.328 -0.408 0.000 1.204 102 H CA 0.252 56.023 56.048 -0.460 0.000 0.955 102 H CB -0.222 29.052 29.762 -0.813 0.000 1.817 102 H HN 0.466 nan 8.280 nan 0.000 0.579 103 A N 1.464 124.148 122.820 -0.226 0.000 2.019 103 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 103 A C 2.303 179.786 177.584 -0.169 0.000 1.164 103 A CA 1.499 53.428 52.037 -0.180 0.000 0.644 103 A CB 0.018 18.939 19.000 -0.131 0.000 0.805 103 A HN 0.415 nan 8.150 nan 0.000 0.449 104 E N 0.778 120.873 120.200 -0.175 0.000 2.208 104 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 104 E C 1.214 177.730 176.600 -0.140 0.000 0.988 104 E CA 1.303 57.626 56.400 -0.127 0.000 0.828 104 E CB -0.395 29.237 29.700 -0.112 0.000 0.763 104 E HN 0.616 nan 8.360 nan 0.000 0.478 105 K N 0.376 120.614 120.400 -0.270 0.000 2.404 105 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 105 K C -0.303 176.238 176.600 -0.099 0.000 1.023 105 K CA 0.061 56.196 56.287 -0.254 0.000 1.094 105 K CB 0.039 32.168 32.500 -0.618 0.000 0.841 105 K HN -0.027 nan 8.250 nan 0.000 0.523 106 N N 0.580 119.179 118.700 -0.169 0.000 2.727 106 N HA -0.161 4.579 4.740 -0.000 0.000 0.251 106 N C -1.634 173.756 175.510 -0.199 0.000 1.040 106 N CA 0.753 53.629 53.050 -0.289 0.000 0.712 106 N CB -1.253 37.185 38.487 -0.081 0.000 0.912 106 N HN 0.218 nan 8.380 nan 0.000 0.545 107 W N 0.928 122.019 121.300 -0.349 0.000 2.332 107 W HA 0.480 5.139 4.660 -0.000 0.000 0.306 107 W C 0.487 176.891 176.519 -0.192 0.000 1.149 107 W CA -0.543 56.699 57.345 -0.173 0.000 1.271 107 W CB -0.329 29.103 29.460 -0.046 0.000 1.243 107 W HN 0.026 nan 8.180 nan 0.000 0.459 108 F N 1.369 121.427 119.950 0.181 0.000 2.497 108 F HA 0.498 5.025 4.527 -0.000 0.000 0.331 108 F C 0.467 176.357 175.800 0.150 0.000 1.060 108 F CA -1.307 56.784 58.000 0.151 0.000 0.989 108 F CB 0.594 39.623 39.000 0.048 0.000 1.245 108 F HN -0.282 nan 8.300 nan 0.000 0.486 109 V N 1.319 121.464 119.914 0.384 0.000 2.614 109 V HA 0.648 4.767 4.120 -0.000 0.000 0.291 109 V C 0.353 176.643 176.094 0.326 0.000 1.049 109 V CA -0.047 62.366 62.300 0.188 0.000 1.038 109 V CB 0.573 32.336 31.823 -0.100 0.000 0.980 109 V HN 0.897 nan 8.190 nan 0.000 0.481 110 G N 4.193 113.141 108.800 0.246 0.000 2.732 110 G HA2 0.634 4.594 3.960 -0.000 0.000 0.296 110 G HA3 0.634 4.594 3.960 -0.000 0.000 0.296 110 G C -1.777 173.187 174.900 0.107 0.000 1.448 110 G CA -0.710 44.516 45.100 0.210 0.000 0.911 110 G HN 0.570 nan 8.290 nan 0.000 0.528 111 L N 1.097 122.330 121.223 0.017 0.000 2.365 111 L HA 0.507 4.847 4.340 -0.000 0.000 0.273 111 L C 0.300 177.097 176.870 -0.122 0.000 1.000 111 L CA -0.991 53.814 54.840 -0.059 0.000 0.819 111 L CB 2.430 44.447 42.059 -0.070 0.000 1.284 111 L HN 0.428 nan 8.230 nan 0.000 0.418 112 K N 1.435 121.760 120.400 -0.125 0.000 2.120 112 K HA 0.208 4.528 4.320 -0.000 0.000 0.245 112 K C 0.659 177.185 176.600 -0.123 0.000 1.024 112 K CA -0.522 55.698 56.287 -0.112 0.000 0.906 112 K CB 0.993 33.437 32.500 -0.095 0.000 1.051 112 K HN 0.422 nan 8.250 nan 0.000 0.491 113 K N 1.065 121.422 120.400 -0.071 0.000 2.211 113 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 113 K C 1.199 177.821 176.600 0.037 0.000 1.047 113 K CA 1.550 57.833 56.287 -0.007 0.000 0.935 113 K CB -0.164 32.328 32.500 -0.014 0.000 0.728 113 K HN 0.523 nan 8.250 nan 0.000 0.452 114 N N -0.168 118.493 118.700 -0.065 0.000 2.449 114 N HA -0.010 4.729 4.740 -0.000 0.000 0.191 114 N C 0.901 176.252 175.510 -0.265 0.000 1.161 114 N CA 0.921 53.925 53.050 -0.077 0.000 0.863 114 N CB 0.363 38.815 38.487 -0.060 0.000 0.980 114 N HN 0.217 nan 8.380 nan 0.000 0.458 115 G N -0.408 108.014 108.800 -0.630 0.000 2.159 115 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.256 115 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.256 115 G C 0.012 174.686 174.900 -0.376 0.000 0.977 115 G CA 0.546 45.084 45.100 -0.937 0.000 0.652 115 G HN 0.874 nan 8.290 nan 0.000 0.531 116 S N -1.022 114.537 115.700 -0.234 0.000 2.617 116 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 116 S C 0.660 175.197 174.600 -0.105 0.000 1.189 116 S CA -0.308 57.812 58.200 -0.133 0.000 1.036 116 S CB 1.949 65.092 63.200 -0.095 0.000 1.014 116 S HN 0.774 nan 8.310 nan 0.000 0.522 117 C N 2.364 121.624 119.300 -0.066 0.000 2.657 117 C HA 0.355 4.815 4.460 -0.000 0.000 0.420 117 C C 0.963 175.925 174.990 -0.047 0.000 1.323 117 C CA -0.092 58.902 59.018 -0.040 0.000 1.894 117 C CB -0.624 27.105 27.740 -0.019 0.000 2.681 117 C HN 0.967 nan 8.230 nan 0.000 0.613 118 K N 1.720 122.098 120.400 -0.036 0.000 2.118 118 K HA 0.393 4.713 4.320 -0.000 0.000 0.264 118 K C 0.171 176.725 176.600 -0.077 0.000 1.000 118 K CA -0.319 55.935 56.287 -0.055 0.000 0.929 118 K CB 0.528 33.003 32.500 -0.042 0.000 1.021 118 K HN 0.677 nan 8.250 nan 0.000 0.463 119 R N 1.885 122.309 120.500 -0.126 0.000 2.349 119 R HA 0.205 4.545 4.340 -0.000 0.000 0.299 119 R C 1.072 177.170 176.300 -0.338 0.000 1.027 119 R CA 0.171 56.144 56.100 -0.211 0.000 0.958 119 R CB 0.972 31.147 30.300 -0.208 0.000 1.047 119 R HN 0.893 nan 8.270 nan 0.000 0.468 120 G N 4.853 113.348 108.800 -0.509 0.000 2.681 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.220 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.220 120 G C -1.054 173.232 174.900 -1.023 0.000 1.210 120 G CA 0.719 45.333 45.100 -0.810 0.000 0.783 120 G HN 0.601 nan 8.290 nan 0.000 0.609 121 P HA -0.069 nan 4.420 nan 0.000 0.219 121 P C 1.697 178.833 177.300 -0.273 0.000 1.146 121 P CA 0.944 63.746 63.100 -0.496 0.000 0.808 121 P CB 0.062 31.571 31.700 -0.317 0.000 0.779 122 R N -0.868 119.459 120.500 -0.288 0.000 2.310 122 R HA 0.115 4.454 4.340 -0.000 0.000 0.202 122 R C 0.811 176.944 176.300 -0.279 0.000 0.933 122 R CA 0.561 56.559 56.100 -0.170 0.000 1.054 122 R CB -1.016 29.225 30.300 -0.098 0.000 0.985 122 R HN 0.310 nan 8.270 nan 0.000 0.489 123 T N -0.697 113.638 114.554 -0.365 0.000 2.928 123 T HA 0.452 4.801 4.350 -0.000 0.000 0.284 123 T C -0.060 174.366 174.700 -0.458 0.000 1.008 123 T CA -0.476 61.494 62.100 -0.217 0.000 1.057 123 T CB 1.881 70.802 68.868 0.088 0.000 1.018 123 T HN 0.137 nan 8.240 nan 0.000 0.493 124 H N -0.151 118.971 119.070 0.088 0.000 3.064 124 H HA 0.210 4.766 4.556 -0.000 0.000 0.352 124 H C -1.132 174.157 175.328 -0.065 0.000 1.260 124 H CA -0.652 55.473 56.048 0.129 0.000 1.160 124 H CB 0.829 30.664 29.762 0.121 0.000 1.879 124 H HN 0.614 nan 8.280 nan 0.000 0.544 125 Y N 0.422 120.828 120.300 0.177 0.000 2.712 125 Y HA 0.205 4.755 4.550 -0.000 0.000 0.333 125 Y C 1.691 177.586 175.900 -0.007 0.000 1.225 125 Y CA 2.430 60.527 58.100 -0.006 0.000 1.499 125 Y CB 0.329 38.869 38.460 0.134 0.000 1.288 125 Y HN 1.032 nan 8.280 nan 0.000 0.575 126 G N 1.685 110.554 108.800 0.115 0.000 2.238 126 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.217 126 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.217 126 G C 0.007 174.890 174.900 -0.029 0.000 0.996 126 G CA -0.310 44.816 45.100 0.043 0.000 0.632 126 G HN 0.540 nan 8.290 nan 0.000 0.503 127 Q N 0.143 119.900 119.800 -0.071 0.000 2.259 127 Q HA 0.564 4.904 4.340 -0.000 0.000 0.246 127 Q C 0.882 176.766 176.000 -0.193 0.000 0.920 127 Q CA -0.424 55.315 55.803 -0.107 0.000 0.895 127 Q CB 1.291 29.973 28.738 -0.093 0.000 1.220 127 Q HN 0.259 nan 8.270 nan 0.000 0.439 128 K N 0.863 121.146 120.400 -0.195 0.000 2.296 128 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 128 K C 1.750 178.163 176.600 -0.311 0.000 1.048 128 K CA 0.772 56.893 56.287 -0.277 0.000 0.966 128 K CB 0.049 32.414 32.500 -0.224 0.000 0.754 128 K HN 0.674 nan 8.250 nan 0.000 0.466 129 A N 2.037 124.715 122.820 -0.236 0.000 1.978 129 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 129 A C 2.038 179.473 177.584 -0.249 0.000 1.170 129 A CA 1.428 53.330 52.037 -0.225 0.000 0.636 129 A CB -0.710 18.209 19.000 -0.135 0.000 0.810 129 A HN 0.495 nan 8.150 nan 0.000 0.448 130 I N -3.302 117.120 120.570 -0.247 0.000 3.793 130 I HA 0.292 4.462 4.170 -0.000 0.000 0.315 130 I C -0.208 175.851 176.117 -0.096 0.000 1.275 130 I CA -0.149 61.071 61.300 -0.133 0.000 1.214 130 I CB -0.060 37.685 38.000 -0.426 0.000 1.018 130 I HN -0.004 nan 8.210 nan 0.000 0.439 131 L N 2.418 123.426 121.223 -0.358 0.000 2.283 131 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 131 L C -0.976 175.680 176.870 -0.357 0.000 1.073 131 L CA -0.148 54.480 54.840 -0.353 0.000 0.822 131 L CB 0.263 41.855 42.059 -0.779 0.000 1.186 131 L HN 0.032 nan 8.230 nan 0.000 0.436 132 F N 3.533 123.557 119.950 0.123 0.000 2.538 132 F HA 0.584 5.111 4.527 -0.000 0.000 0.325 132 F C -0.012 175.964 175.800 0.293 0.000 1.066 132 F CA -0.677 57.456 58.000 0.222 0.000 0.946 132 F CB 1.784 40.943 39.000 0.265 0.000 1.199 132 F HN 0.183 nan 8.300 nan 0.000 0.473 133 L N 4.842 126.360 121.223 0.491 0.000 2.342 133 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 133 L C -2.480 174.602 176.870 0.354 0.000 0.997 133 L CA -1.980 53.071 54.840 0.351 0.000 0.838 133 L CB 1.844 44.063 42.059 0.266 0.000 1.224 133 L HN 0.297 nan 8.230 nan 0.000 0.416 134 P HA 0.270 nan 4.420 nan 0.000 0.280 134 P C -1.149 176.255 177.300 0.173 0.000 1.244 134 P CA -0.206 63.039 63.100 0.240 0.000 0.784 134 P CB 1.488 33.317 31.700 0.215 0.000 0.913 135 L N 5.140 126.458 121.223 0.158 0.000 2.385 135 L HA 0.479 4.819 4.340 -0.000 0.000 0.273 135 L C -2.462 174.444 176.870 0.060 0.000 0.990 135 L CA -2.695 52.206 54.840 0.102 0.000 0.821 135 L CB 2.394 44.525 42.059 0.119 0.000 1.279 135 L HN 0.141 nan 8.230 nan 0.000 0.412 136 P HA 0.117 nan 4.420 nan 0.000 0.281 136 P C -0.196 177.104 177.300 -0.000 0.000 1.252 136 P CA -0.395 62.718 63.100 0.021 0.000 0.778 136 P CB 0.998 32.708 31.700 0.017 0.000 0.895 137 V N 0.000 119.906 119.914 -0.014 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 137 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556