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 3cqa_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN AECLFLERLE 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 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 N N 3.281 122.008 118.700 0.044 0.000 2.430 2 N HA 0.426 5.166 4.740 0.000 0.000 0.265 2 N C -0.543 174.907 175.510 -0.100 0.000 1.100 2 N CA 0.171 53.220 53.050 -0.002 0.000 0.961 2 N CB 1.525 40.031 38.487 0.032 0.000 1.075 2 N HN 0.309 nan 8.380 nan 0.000 0.478 3 L N 3.725 124.864 121.223 -0.140 0.000 2.331 3 L HA 0.534 4.874 4.340 0.000 0.000 0.275 3 L C -1.882 174.934 176.870 -0.091 0.000 1.022 3 L CA -1.868 52.868 54.840 -0.174 0.000 0.812 3 L CB 1.549 43.464 42.059 -0.240 0.000 1.257 3 L HN 0.244 nan 8.230 nan 0.000 0.435 4 P HA 0.285 nan 4.420 nan 0.000 0.276 4 P C -2.603 174.657 177.300 -0.066 0.000 1.244 4 P CA -1.191 61.874 63.100 -0.058 0.000 0.801 4 P CB -0.009 31.664 31.700 -0.045 0.000 1.006 5 P HA 0.440 nan 4.420 nan 0.000 0.276 5 P C 0.118 177.364 177.300 -0.089 0.000 1.261 5 P CA 0.255 63.316 63.100 -0.066 0.000 0.800 5 P CB 0.475 32.146 31.700 -0.048 0.000 1.066 6 G N 0.515 109.250 108.800 -0.107 0.000 2.462 6 G HA2 0.146 4.106 3.960 0.000 0.000 0.685 6 G HA3 0.146 4.106 3.960 0.000 0.000 0.685 6 G C -1.260 173.488 174.900 -0.253 0.000 1.295 6 G CA -0.244 44.773 45.100 -0.138 0.000 0.941 6 G HN 1.041 nan 8.290 nan 0.000 0.554 7 N N -3.060 115.457 118.700 -0.305 0.000 3.204 7 N HA 0.667 5.407 4.740 0.000 0.000 0.285 7 N C -0.395 174.824 175.510 -0.486 0.000 1.536 7 N CA -0.877 51.877 53.050 -0.492 0.000 0.832 7 N CB 0.555 38.909 38.487 -0.222 0.000 1.645 7 N HN 0.534 nan 8.380 nan 0.000 0.586 8 Y N -0.781 119.545 120.300 0.043 0.000 2.636 8 Y HA 0.472 5.022 4.550 0.000 0.000 0.260 8 Y C 1.238 177.160 175.900 0.038 0.000 1.177 8 Y CA -0.647 57.481 58.100 0.048 0.000 1.209 8 Y CB 0.135 38.633 38.460 0.063 0.000 1.166 8 Y HN 0.434 nan 8.280 nan 0.000 0.531 9 K N 1.046 121.508 120.400 0.104 0.000 2.113 9 K HA -0.119 4.201 4.320 0.000 0.000 0.208 9 K C 0.350 176.991 176.600 0.069 0.000 1.047 9 K CA 1.392 57.725 56.287 0.076 0.000 0.928 9 K CB 0.076 32.598 32.500 0.035 0.000 0.716 9 K HN 0.266 nan 8.250 nan 0.000 0.446 10 K N 0.127 120.565 120.400 0.064 0.000 2.350 10 K HA 0.317 4.638 4.320 0.000 0.000 0.241 10 K C -2.665 173.971 176.600 0.061 0.000 0.994 10 K CA -2.280 54.036 56.287 0.049 0.000 0.839 10 K CB 1.708 34.224 32.500 0.028 0.000 1.244 10 K HN -0.172 nan 8.250 nan 0.000 0.443 11 P HA 0.115 nan 4.420 nan 0.000 0.272 11 P C -1.030 176.291 177.300 0.036 0.000 1.240 11 P CA -0.160 62.960 63.100 0.033 0.000 0.791 11 P CB 0.754 32.457 31.700 0.004 0.000 0.978 12 K N 0.541 120.965 120.400 0.040 0.000 2.495 12 K HA 0.562 4.882 4.320 0.000 0.000 0.268 12 K C -0.537 176.097 176.600 0.055 0.000 1.008 12 K CA -0.888 55.433 56.287 0.055 0.000 0.882 12 K CB 1.490 34.044 32.500 0.090 0.000 1.443 12 K HN 0.394 nan 8.250 nan 0.000 0.447 13 L N 1.730 123.013 121.223 0.100 0.000 2.325 13 L HA 0.520 4.860 4.340 0.000 0.000 0.278 13 L C -0.319 176.715 176.870 0.274 0.000 1.023 13 L CA -0.971 53.969 54.840 0.168 0.000 0.811 13 L CB 1.049 43.214 42.059 0.177 0.000 1.249 13 L HN 0.271 nan 8.230 nan 0.000 0.431 14 L N 3.439 124.834 121.223 0.288 0.000 2.264 14 L HA 0.320 4.660 4.340 0.000 0.000 0.287 14 L C -0.888 176.295 176.870 0.522 0.000 1.039 14 L CA -0.500 54.535 54.840 0.326 0.000 0.829 14 L CB 0.740 42.814 42.059 0.024 0.000 1.211 14 L HN 0.467 nan 8.230 nan 0.000 0.427 15 Y N 3.963 124.475 120.300 0.355 0.000 2.383 15 Y HA 0.233 4.783 4.550 0.000 0.000 0.344 15 Y C 0.083 175.996 175.900 0.023 0.000 0.986 15 Y CA -0.423 57.729 58.100 0.087 0.000 1.175 15 Y CB 1.059 39.516 38.460 -0.005 0.000 1.152 15 Y HN 0.603 nan 8.280 nan 0.000 0.511 16 C N 6.447 125.357 119.300 -0.649 0.000 2.415 16 C HA 0.262 4.722 4.460 0.000 0.000 0.369 16 C C 1.662 176.080 174.990 -0.953 0.000 1.279 16 C CA 0.363 58.839 59.018 -0.903 0.000 1.886 16 C CB -0.796 26.467 27.740 -0.795 0.000 2.468 16 C HN 1.066 nan 8.230 nan 0.000 0.553 17 S N 4.383 119.691 115.700 -0.654 0.000 2.453 17 S HA -0.150 4.320 4.470 0.000 0.000 0.231 17 S C 1.655 176.039 174.600 -0.359 0.000 1.005 17 S CA 1.477 59.436 58.200 -0.403 0.000 0.949 17 S CB -0.461 62.566 63.200 -0.290 0.000 0.774 17 S HN 0.887 nan 8.310 nan 0.000 0.510 18 N N 2.743 121.204 118.700 -0.398 0.000 2.007 18 N HA -0.043 4.697 4.740 0.000 0.000 0.197 18 N C 1.512 176.906 175.510 -0.194 0.000 1.050 18 N CA 2.117 55.005 53.050 -0.270 0.000 0.856 18 N CB -0.958 37.369 38.487 -0.267 0.000 1.050 18 N HN 0.554 nan 8.380 nan 0.000 0.423 19 G N -3.013 105.680 108.800 -0.178 0.000 3.274 19 G HA2 0.377 4.338 3.960 0.000 0.000 0.250 19 G HA3 0.377 4.338 3.960 0.000 0.000 0.250 19 G C 0.543 175.202 174.900 -0.402 0.000 1.024 19 G CA 0.293 45.316 45.100 -0.128 0.000 0.840 19 G HN 0.640 nan 8.290 nan 0.000 0.522 20 G N 0.217 108.686 108.800 -0.551 0.000 2.160 20 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 20 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 20 G C -0.044 174.352 174.900 -0.840 0.000 1.022 20 G CA 0.216 44.851 45.100 -0.776 0.000 0.741 20 G HN 0.721 nan 8.290 nan 0.000 0.508 21 H N -1.187 117.526 119.070 -0.596 0.000 2.472 21 H HA 0.642 5.198 4.556 0.000 0.000 0.335 21 H C 0.066 175.146 175.328 -0.413 0.000 1.136 21 H CA -0.442 55.381 56.048 -0.375 0.000 1.264 21 H CB 0.698 30.358 29.762 -0.170 0.000 1.486 21 H HN 0.143 nan 8.280 nan 0.000 0.517 22 F N 1.681 121.740 119.950 0.181 0.000 2.404 22 F HA 0.139 4.666 4.527 0.000 0.000 0.345 22 F C 0.159 176.052 175.800 0.154 0.000 1.110 22 F CA -0.919 57.193 58.000 0.187 0.000 1.130 22 F CB 0.573 39.676 39.000 0.170 0.000 1.129 22 F HN 0.309 nan 8.300 nan 0.000 0.500 23 L N 4.697 126.105 121.223 0.309 0.000 2.540 23 L HA 0.191 4.531 4.340 0.000 0.000 0.276 23 L C -0.017 176.931 176.870 0.129 0.000 1.212 23 L CA 0.455 55.397 54.840 0.169 0.000 0.893 23 L CB 0.081 42.165 42.059 0.041 0.000 1.138 23 L HN 0.723 nan 8.230 nan 0.000 0.491 24 R N 5.328 125.881 120.500 0.087 0.000 2.628 24 R HA 0.603 4.943 4.340 0.000 0.000 0.288 24 R C -1.474 174.844 176.300 0.029 0.000 0.980 24 R CA -0.655 55.493 56.100 0.080 0.000 0.891 24 R CB 1.085 31.451 30.300 0.110 0.000 1.188 24 R HN 0.753 nan 8.270 nan 0.000 0.450 25 I N 6.467 127.050 120.570 0.023 0.000 2.405 25 I HA 0.230 4.400 4.170 0.000 0.000 0.280 25 I C -0.098 175.982 176.117 -0.062 0.000 1.027 25 I CA -0.613 60.677 61.300 -0.016 0.000 1.161 25 I CB 1.296 39.279 38.000 -0.029 0.000 1.300 25 I HN 0.459 nan 8.210 nan 0.000 0.463 26 L N 7.445 128.600 121.223 -0.114 0.000 2.464 26 L HA 0.194 4.534 4.340 0.000 0.000 0.264 26 L C -1.193 175.528 176.870 -0.249 0.000 1.199 26 L CA -1.305 53.368 54.840 -0.277 0.000 0.818 26 L CB 0.449 42.401 42.059 -0.178 0.000 1.102 26 L HN 0.291 nan 8.230 nan 0.000 0.473 27 P HA -0.190 nan 4.420 nan 0.000 0.217 27 P C 0.551 177.806 177.300 -0.076 0.000 1.148 27 P CA 1.188 64.186 63.100 -0.170 0.000 0.828 27 P CB 0.012 31.620 31.700 -0.153 0.000 0.783 28 D N -2.027 118.329 120.400 -0.073 0.000 2.336 28 D HA 0.070 4.710 4.640 0.000 0.000 0.229 28 D C 1.386 177.686 176.300 -0.000 0.000 1.061 28 D CA 0.612 54.596 54.000 -0.028 0.000 0.875 28 D CB -0.944 39.840 40.800 -0.028 0.000 0.904 28 D HN 0.238 nan 8.370 nan 0.000 0.525 29 G N -0.608 108.194 108.800 0.003 0.000 2.175 29 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 29 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 29 G C 0.398 175.340 174.900 0.071 0.000 0.982 29 G CA 0.355 45.491 45.100 0.060 0.000 0.641 29 G HN 0.676 nan 8.290 nan 0.000 0.527 30 T N 0.229 114.797 114.554 0.023 0.000 2.910 30 T HA 0.555 4.905 4.350 0.000 0.000 0.293 30 T C 0.225 174.931 174.700 0.010 0.000 1.015 30 T CA 0.212 62.325 62.100 0.023 0.000 1.094 30 T CB 1.270 70.136 68.868 -0.002 0.000 0.968 30 T HN 0.685 nan 8.240 nan 0.000 0.521 31 V N 6.063 125.988 119.914 0.019 0.000 2.604 31 V HA 0.616 4.736 4.120 0.000 0.000 0.305 31 V C -0.355 175.736 176.094 -0.005 0.000 1.043 31 V CA -0.635 61.667 62.300 0.003 0.000 0.888 31 V CB 1.843 33.668 31.823 0.003 0.000 0.995 31 V HN 1.112 nan 8.190 nan 0.000 0.429 32 D N 2.748 123.144 120.400 -0.006 0.000 3.309 32 D HA 0.605 5.246 4.640 0.000 0.000 0.335 32 D C -0.301 175.998 176.300 -0.002 0.000 1.393 32 D CA -0.145 53.842 54.000 -0.022 0.000 0.963 32 D CB 1.458 42.239 40.800 -0.031 0.000 1.431 32 D HN 0.767 nan 8.370 nan 0.000 0.583 33 G N -1.701 107.076 108.800 -0.038 0.000 2.612 33 G HA2 0.563 4.523 3.960 0.000 0.000 0.298 33 G HA3 0.563 4.523 3.960 0.000 0.000 0.298 33 G C -1.432 173.536 174.900 0.113 0.000 1.336 33 G CA -0.475 44.644 45.100 0.032 0.000 0.953 33 G HN 0.545 nan 8.290 nan 0.000 0.482 34 T N -0.771 113.951 114.554 0.282 0.000 2.916 34 T HA 0.440 4.790 4.350 0.000 0.000 0.305 34 T C 0.612 175.550 174.700 0.398 0.000 1.119 34 T CA -0.632 61.665 62.100 0.328 0.000 1.008 34 T CB 1.698 70.704 68.868 0.231 0.000 1.129 34 T HN 0.408 nan 8.240 nan 0.000 0.480 35 R N 1.076 121.747 120.500 0.286 0.000 2.300 35 R HA 0.147 4.487 4.340 0.000 0.000 0.199 35 R C -0.167 176.333 176.300 0.333 0.000 0.920 35 R CA -0.150 56.088 56.100 0.230 0.000 1.046 35 R CB 0.189 30.503 30.300 0.022 0.000 0.984 35 R HN 0.506 nan 8.270 nan 0.000 0.493 36 D N 1.160 121.709 120.400 0.250 0.000 2.338 36 D HA 0.013 4.653 4.640 0.000 0.000 0.255 36 D C 0.719 177.065 176.300 0.078 0.000 1.237 36 D CA 0.148 54.237 54.000 0.148 0.000 0.883 36 D CB 0.724 41.583 40.800 0.098 0.000 1.087 36 D HN -0.047 nan 8.370 nan 0.000 0.485 37 R N 1.899 122.406 120.500 0.011 0.000 2.235 37 R HA -0.060 4.280 4.340 0.000 0.000 0.213 37 R C 1.777 177.979 176.300 -0.163 0.000 1.059 37 R CA 0.912 56.891 56.100 -0.203 0.000 0.997 37 R CB 0.001 30.204 30.300 -0.161 0.000 0.884 37 R HN 0.484 nan 8.270 nan 0.000 0.462 38 S N 0.099 115.754 115.700 -0.075 0.000 2.527 38 S HA -0.067 4.403 4.470 0.000 0.000 0.222 38 S C 0.721 175.278 174.600 -0.073 0.000 0.985 38 S CA -0.176 57.983 58.200 -0.069 0.000 0.921 38 S CB -0.027 63.152 63.200 -0.036 0.000 0.772 38 S HN 0.140 nan 8.310 nan 0.000 0.529 39 D N 1.696 122.062 120.400 -0.056 0.000 2.533 39 D HA -0.040 4.600 4.640 0.000 0.000 0.236 39 D C 0.282 176.516 176.300 -0.110 0.000 1.137 39 D CA 0.384 54.360 54.000 -0.040 0.000 0.867 39 D CB 0.629 41.446 40.800 0.028 0.000 1.170 39 D HN 0.255 nan 8.370 nan 0.000 0.474 40 Q N 2.298 121.976 119.800 -0.204 0.000 2.280 40 Q HA -0.008 4.332 4.340 0.000 0.000 0.202 40 Q C 0.154 175.879 176.000 -0.457 0.000 0.903 40 Q CA 0.340 55.947 55.803 -0.326 0.000 0.948 40 Q CB 0.107 28.625 28.738 -0.368 0.000 1.058 40 Q HN 0.574 nan 8.270 nan 0.000 0.493 41 H N -0.582 118.473 119.070 -0.024 0.000 2.581 41 H HA 0.204 4.760 4.556 0.000 0.000 0.275 41 H C 1.466 176.784 175.328 -0.018 0.000 1.126 41 H CA -0.047 55.988 56.048 -0.021 0.000 1.097 41 H CB 0.465 30.221 29.762 -0.010 0.000 1.626 41 H HN 0.178 nan 8.280 nan 0.000 0.565 42 I N -2.233 118.357 120.570 0.033 0.000 4.018 42 I HA 0.221 4.391 4.170 0.000 0.000 0.337 42 I C -0.396 175.717 176.117 -0.008 0.000 1.327 42 I CA -0.311 61.009 61.300 0.034 0.000 1.100 42 I CB 0.355 38.372 38.000 0.027 0.000 1.025 42 I HN -0.111 nan 8.210 nan 0.000 0.396 43 Q N 3.069 122.845 119.800 -0.040 0.000 2.307 43 Q HA 0.582 4.922 4.340 0.000 0.000 0.259 43 Q C -0.969 175.009 176.000 -0.037 0.000 0.998 43 Q CA 0.573 56.349 55.803 -0.045 0.000 0.923 43 Q CB 1.378 30.079 28.738 -0.061 0.000 1.196 43 Q HN 0.450 nan 8.270 nan 0.000 0.416 44 L N 2.061 123.267 121.223 -0.029 0.000 2.346 44 L HA 0.487 4.827 4.340 0.000 0.000 0.276 44 L C -0.345 176.509 176.870 -0.026 0.000 1.006 44 L CA -1.235 53.577 54.840 -0.047 0.000 0.817 44 L CB 1.822 43.840 42.059 -0.068 0.000 1.272 44 L HN 0.418 nan 8.230 nan 0.000 0.421 45 Q N 2.875 122.651 119.800 -0.040 0.000 2.340 45 Q HA 0.550 4.890 4.340 0.000 0.000 0.259 45 Q C -1.419 174.586 176.000 0.008 0.000 0.964 45 Q CA -0.263 55.539 55.803 -0.003 0.000 0.900 45 Q CB 1.380 30.107 28.738 -0.018 0.000 1.228 45 Q HN 0.442 nan 8.270 nan 0.000 0.449 46 L N 2.498 123.751 121.223 0.050 0.000 2.360 46 L HA 0.730 5.070 4.340 0.000 0.000 0.271 46 L C -0.289 176.502 176.870 -0.132 0.000 1.057 46 L CA 0.031 54.861 54.840 -0.017 0.000 0.803 46 L CB 1.908 43.990 42.059 0.038 0.000 1.207 46 L HN 0.861 nan 8.230 nan 0.000 0.445 47 S N 0.590 116.144 115.700 -0.243 0.000 2.541 47 S HA 0.918 5.389 4.470 0.000 0.000 0.271 47 S C -0.929 173.483 174.600 -0.313 0.000 1.133 47 S CA -0.788 57.273 58.200 -0.233 0.000 0.876 47 S CB 1.675 64.908 63.200 0.056 0.000 1.105 47 S HN 0.778 nan 8.310 nan 0.000 0.470 48 A N 1.039 123.698 122.820 -0.268 0.000 2.301 48 A HA 0.734 5.054 4.320 0.000 0.000 0.312 48 A C 0.689 178.286 177.584 0.022 0.000 1.182 48 A CA -0.431 51.522 52.037 -0.140 0.000 0.826 48 A CB 0.985 19.995 19.000 0.017 0.000 1.134 48 A HN 0.967 nan 8.150 nan 0.000 0.501 49 E N 1.780 121.969 120.200 -0.017 0.000 2.041 49 E HA 0.156 4.506 4.350 0.000 0.000 0.202 49 E C 0.558 177.181 176.600 0.039 0.000 0.945 49 E CA 1.269 57.691 56.400 0.037 0.000 0.878 49 E CB -0.039 29.611 29.700 -0.082 0.000 0.886 49 E HN 0.575 nan 8.360 nan 0.000 0.487 50 S N -0.371 115.341 115.700 0.021 0.000 2.730 50 S HA 0.427 4.897 4.470 0.000 0.000 0.284 50 S C -0.649 174.009 174.600 0.097 0.000 1.153 50 S CA -0.763 57.473 58.200 0.059 0.000 0.995 50 S CB 1.615 64.845 63.200 0.050 0.000 1.058 50 S HN 0.207 nan 8.310 nan 0.000 0.552 51 V N 1.840 121.844 119.914 0.150 0.000 2.617 51 V HA 0.324 4.444 4.120 0.000 0.000 0.304 51 V C 1.498 177.713 176.094 0.202 0.000 1.040 51 V CA 1.585 64.004 62.300 0.198 0.000 1.149 51 V CB -0.128 31.860 31.823 0.274 0.000 0.914 51 V HN 1.273 nan 8.190 nan 0.000 0.487 52 G N 3.830 112.676 108.800 0.076 0.000 2.179 52 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 52 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 52 G C 0.021 174.934 174.900 0.022 0.000 0.977 52 G CA 0.285 45.357 45.100 -0.048 0.000 0.641 52 G HN 0.710 nan 8.290 nan 0.000 0.533 53 E N 0.002 120.221 120.200 0.031 0.000 2.171 53 E HA 0.580 4.930 4.350 0.000 0.000 0.271 53 E C 0.072 176.612 176.600 -0.101 0.000 0.916 53 E CA -0.455 55.925 56.400 -0.035 0.000 0.774 53 E CB 2.676 32.328 29.700 -0.081 0.000 1.128 53 E HN 0.776 nan 8.360 nan 0.000 0.403 54 V N 0.029 119.885 119.914 -0.097 0.000 3.040 54 V HA 0.571 4.691 4.120 0.000 0.000 0.312 54 V C -1.333 174.653 176.094 -0.181 0.000 1.115 54 V CA -0.897 61.312 62.300 -0.152 0.000 0.998 54 V CB 1.135 32.934 31.823 -0.040 0.000 1.042 54 V HN 0.530 nan 8.190 nan 0.000 0.433 55 Y N 1.722 122.039 120.300 0.028 0.000 2.420 55 Y HA 0.756 5.306 4.550 0.000 0.000 0.334 55 Y C 0.160 176.113 175.900 0.089 0.000 1.094 55 Y CA -1.016 57.162 58.100 0.131 0.000 1.126 55 Y CB 1.993 40.548 38.460 0.159 0.000 1.217 55 Y HN 0.564 nan 8.280 nan 0.000 0.462 56 I N 3.597 124.329 120.570 0.270 0.000 2.437 56 I HA 0.299 4.469 4.170 0.000 0.000 0.279 56 I C -0.610 175.508 176.117 0.001 0.000 1.028 56 I CA -0.668 60.648 61.300 0.026 0.000 1.142 56 I CB 1.166 39.056 38.000 -0.184 0.000 1.266 56 I HN 0.424 nan 8.210 nan 0.000 0.461 57 K N 4.262 124.598 120.400 -0.105 0.000 2.182 57 K HA 0.395 4.715 4.320 0.000 0.000 0.262 57 K C -0.105 176.350 176.600 -0.241 0.000 0.957 57 K CA -0.413 55.658 56.287 -0.360 0.000 0.842 57 K CB 1.832 33.968 32.500 -0.606 0.000 1.099 57 K HN 0.494 nan 8.250 nan 0.000 0.438 58 S N 2.279 117.836 115.700 -0.239 0.000 2.465 58 S HA -0.008 4.462 4.470 0.000 0.000 0.280 58 S C 1.210 175.735 174.600 -0.125 0.000 1.232 58 S CA -0.128 57.995 58.200 -0.128 0.000 1.066 58 S CB 0.432 63.586 63.200 -0.077 0.000 0.929 58 S HN 0.734 nan 8.310 nan 0.000 0.494 59 T N 2.070 116.571 114.554 -0.088 0.000 2.995 59 T HA -0.041 4.310 4.350 0.000 0.000 0.269 59 T C 1.406 176.071 174.700 -0.059 0.000 1.091 59 T CA 1.063 63.117 62.100 -0.077 0.000 1.128 59 T CB -0.245 68.588 68.868 -0.059 0.000 0.891 59 T HN 0.642 nan 8.240 nan 0.000 0.492 60 E N 2.111 122.285 120.200 -0.043 0.000 2.051 60 E HA -0.071 4.279 4.350 0.000 0.000 0.189 60 E C 2.302 178.910 176.600 0.012 0.000 0.979 60 E CA 1.868 58.253 56.400 -0.026 0.000 0.803 60 E CB -0.437 29.236 29.700 -0.045 0.000 0.761 60 E HN 0.720 nan 8.360 nan 0.000 0.451 61 T N -4.408 110.164 114.554 0.029 0.000 2.990 61 T HA 0.331 4.681 4.350 0.000 0.000 0.250 61 T C 1.547 176.228 174.700 -0.031 0.000 1.041 61 T CA 0.565 62.676 62.100 0.020 0.000 1.010 61 T CB 0.466 69.357 68.868 0.037 0.000 1.003 61 T HN 0.333 nan 8.240 nan 0.000 0.499 62 G N 1.251 109.997 108.800 -0.089 0.000 2.179 62 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 62 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 62 G C -0.068 174.696 174.900 -0.228 0.000 0.977 62 G CA 0.177 45.185 45.100 -0.154 0.000 0.641 62 G HN 0.694 nan 8.290 nan 0.000 0.533 63 Q N -0.718 118.989 119.800 -0.155 0.000 2.394 63 Q HA 0.547 4.887 4.340 0.000 0.000 0.248 63 Q C -0.529 175.327 176.000 -0.240 0.000 0.992 63 Q CA -0.122 55.623 55.803 -0.097 0.000 0.888 63 Q CB 0.622 29.346 28.738 -0.024 0.000 1.257 63 Q HN 0.430 nan 8.270 nan 0.000 0.462 64 Y N 0.614 120.900 120.300 -0.023 0.000 2.360 64 Y HA 0.267 4.817 4.550 0.000 0.000 0.337 64 Y C -0.132 175.737 175.900 -0.051 0.000 1.039 64 Y CA -0.946 57.146 58.100 -0.014 0.000 1.109 64 Y CB 0.970 39.440 38.460 0.016 0.000 1.201 64 Y HN 0.497 nan 8.280 nan 0.000 0.458 65 L N 3.238 124.525 121.223 0.106 0.000 2.453 65 L HA 0.533 4.873 4.340 0.000 0.000 0.272 65 L C -0.215 176.737 176.870 0.137 0.000 1.182 65 L CA 0.404 55.257 54.840 0.021 0.000 0.858 65 L CB -0.135 41.860 42.059 -0.107 0.000 1.120 65 L HN 0.742 nan 8.230 nan 0.000 0.474 66 A N 6.221 128.994 122.820 -0.079 0.000 2.587 66 A HA 0.748 5.068 4.320 0.000 0.000 0.293 66 A C -1.201 176.380 177.584 -0.004 0.000 1.087 66 A CA -0.678 51.269 52.037 -0.150 0.000 0.692 66 A CB 1.443 19.996 19.000 -0.745 0.000 1.291 66 A HN 0.757 nan 8.150 nan 0.000 0.407 67 M N 2.289 122.001 119.600 0.186 0.000 2.263 67 M HA 0.420 4.901 4.480 0.000 0.000 0.295 67 M C -1.254 175.285 176.300 0.397 0.000 1.028 67 M CA -0.584 54.912 55.300 0.326 0.000 0.921 67 M CB 1.393 34.225 32.600 0.387 0.000 1.601 67 M HN 0.963 nan 8.290 nan 0.000 0.440 68 D N 2.125 122.777 120.400 0.420 0.000 2.447 68 D HA 0.195 4.835 4.640 0.000 0.000 0.265 68 D C 1.063 177.511 176.300 0.246 0.000 1.250 68 D CA 0.027 54.232 54.000 0.341 0.000 1.046 68 D CB 0.303 41.205 40.800 0.171 0.000 1.095 68 D HN 0.689 nan 8.370 nan 0.000 0.555 69 T N -3.995 110.683 114.554 0.207 0.000 3.051 69 T HA -0.115 4.235 4.350 0.000 0.000 0.269 69 T C 0.709 175.475 174.700 0.110 0.000 1.127 69 T CA 0.821 63.014 62.100 0.154 0.000 1.107 69 T CB -0.282 68.691 68.868 0.175 0.000 0.898 69 T HN 0.364 nan 8.240 nan 0.000 0.517 70 D N 0.980 121.390 120.400 0.016 0.000 2.349 70 D HA 0.238 4.878 4.640 0.000 0.000 0.214 70 D C 1.540 177.585 176.300 -0.425 0.000 1.063 70 D CA 0.658 54.600 54.000 -0.096 0.000 0.847 70 D CB 0.252 41.010 40.800 -0.070 0.000 0.933 70 D HN 0.620 nan 8.370 nan 0.000 0.513 71 G N 1.057 109.580 108.800 -0.462 0.000 2.136 71 G HA2 -0.220 3.740 3.960 0.000 0.000 0.242 71 G HA3 -0.220 3.740 3.960 0.000 0.000 0.242 71 G C 0.150 174.873 174.900 -0.294 0.000 0.989 71 G CA -0.288 44.385 45.100 -0.712 0.000 0.682 71 G HN 0.209 nan 8.290 nan 0.000 0.522 72 L N 0.616 121.778 121.223 -0.102 0.000 2.307 72 L HA 0.570 4.910 4.340 0.000 0.000 0.282 72 L C 1.185 178.140 176.870 0.142 0.000 1.051 72 L CA -0.612 54.223 54.840 -0.008 0.000 0.804 72 L CB 1.253 43.306 42.059 -0.009 0.000 1.197 72 L HN 0.076 nan 8.230 nan 0.000 0.431 73 L N 3.891 125.189 121.223 0.125 0.000 2.436 73 L HA 0.347 4.687 4.340 0.000 0.000 0.265 73 L C -0.516 176.503 176.870 0.249 0.000 1.168 73 L CA -0.361 54.577 54.840 0.164 0.000 0.815 73 L CB 0.650 42.748 42.059 0.065 0.000 1.109 73 L HN 0.555 nan 8.230 nan 0.000 0.462 74 Y N -0.564 119.775 120.300 0.066 0.000 2.689 74 Y HA 0.699 5.250 4.550 0.000 0.000 0.333 74 Y C -0.351 175.587 175.900 0.064 0.000 1.208 74 Y CA -1.528 56.600 58.100 0.047 0.000 1.055 74 Y CB 1.080 39.566 38.460 0.044 0.000 1.304 74 Y HN 0.469 nan 8.280 nan 0.000 0.455 75 G N 1.091 109.962 108.800 0.118 0.000 2.319 75 G HA2 0.445 4.406 3.960 0.000 0.000 0.308 75 G HA3 0.445 4.406 3.960 0.000 0.000 0.308 75 G C -1.005 173.963 174.900 0.113 0.000 1.117 75 G CA -0.496 44.616 45.100 0.020 0.000 0.903 75 G HN 0.718 nan 8.290 nan 0.000 0.436 76 S N 1.301 117.008 115.700 0.012 0.000 2.554 76 S HA 0.217 4.687 4.470 0.000 0.000 0.278 76 S C 1.186 175.895 174.600 0.181 0.000 1.242 76 S CA -0.658 57.636 58.200 0.157 0.000 1.051 76 S CB 1.327 64.569 63.200 0.070 0.000 0.986 76 S HN 0.536 nan 8.310 nan 0.000 0.502 77 Q N 1.644 121.548 119.800 0.173 0.000 2.297 77 Q HA 0.048 4.388 4.340 0.000 0.000 0.204 77 Q C 0.808 176.906 176.000 0.163 0.000 0.962 77 Q CA 0.790 56.676 55.803 0.139 0.000 0.879 77 Q CB -0.240 28.558 28.738 0.099 0.000 0.947 77 Q HN 0.873 nan 8.270 nan 0.000 0.462 78 T N -1.538 113.103 114.554 0.145 0.000 2.906 78 T HA 0.517 4.867 4.350 0.000 0.000 0.295 78 T C -2.912 171.726 174.700 -0.104 0.000 1.061 78 T CA -2.212 59.917 62.100 0.050 0.000 1.000 78 T CB 2.943 71.816 68.868 0.008 0.000 1.103 78 T HN -0.185 nan 8.240 nan 0.000 0.486 79 P HA 0.327 nan 4.420 nan 0.000 0.286 79 P C -1.248 175.879 177.300 -0.287 0.000 1.321 79 P CA -0.273 62.363 63.100 -0.774 0.000 0.790 79 P CB 0.406 31.126 31.700 -1.633 0.000 0.897 80 N N 1.964 120.617 118.700 -0.079 0.000 3.343 80 N HA 0.469 5.209 4.740 0.000 0.000 0.330 80 N C 1.059 176.581 175.510 0.020 0.000 1.560 80 N CA -0.870 52.172 53.050 -0.013 0.000 0.752 80 N CB -0.282 38.204 38.487 -0.002 0.000 1.863 80 N HN 0.055 nan 8.380 nan 0.000 0.636 81 A N -0.502 122.309 122.820 -0.015 0.000 1.978 81 A HA -0.163 4.157 4.320 0.000 0.000 0.220 81 A C 1.412 178.926 177.584 -0.116 0.000 1.170 81 A CA 1.409 53.404 52.037 -0.069 0.000 0.636 81 A CB -0.909 18.048 19.000 -0.072 0.000 0.810 81 A HN 0.729 nan 8.150 nan 0.000 0.448 82 E N -1.087 119.082 120.200 -0.052 0.000 2.478 82 E HA -0.080 4.271 4.350 0.000 0.000 0.198 82 E C 1.063 177.568 176.600 -0.158 0.000 1.046 82 E CA 0.670 57.040 56.400 -0.051 0.000 0.870 82 E CB -0.237 29.534 29.700 0.117 0.000 0.818 82 E HN 0.705 nan 8.360 nan 0.000 0.527 83 C N 0.582 119.808 119.300 -0.124 0.000 2.906 83 C HA 0.269 4.729 4.460 0.000 0.000 0.274 83 C C 0.947 175.820 174.990 -0.195 0.000 1.257 83 C CA -0.533 58.464 59.018 -0.036 0.000 1.695 83 C CB -0.703 27.142 27.740 0.174 0.000 1.958 83 C HN 0.207 nan 8.230 nan 0.000 0.619 84 L N 1.092 122.036 121.223 -0.465 0.000 2.292 84 L HA 0.503 4.843 4.340 0.000 0.000 0.284 84 L C -0.700 175.748 176.870 -0.702 0.000 1.065 84 L CA 0.083 54.602 54.840 -0.536 0.000 0.806 84 L CB 0.736 42.518 42.059 -0.462 0.000 1.175 84 L HN 0.127 nan 8.230 nan 0.000 0.431 85 F N 2.730 122.610 119.950 -0.118 0.000 2.563 85 F HA 0.469 4.996 4.527 0.000 0.000 0.316 85 F C -0.197 175.605 175.800 0.003 0.000 1.076 85 F CA -0.714 57.284 58.000 -0.003 0.000 0.921 85 F CB 1.640 40.709 39.000 0.114 0.000 1.209 85 F HN 0.135 nan 8.300 nan 0.000 0.462 86 L N 2.380 123.701 121.223 0.163 0.000 2.283 86 L HA 0.303 4.643 4.340 0.000 0.000 0.287 86 L C 0.075 176.976 176.870 0.052 0.000 1.073 86 L CA -0.225 54.660 54.840 0.074 0.000 0.822 86 L CB 0.743 42.823 42.059 0.035 0.000 1.186 86 L HN 0.648 nan 8.230 nan 0.000 0.436 87 E N 5.256 125.456 120.200 -0.000 0.000 2.152 87 E HA 0.284 4.634 4.350 0.000 0.000 0.285 87 E C -0.792 175.694 176.600 -0.189 0.000 1.043 87 E CA -0.657 55.618 56.400 -0.209 0.000 0.839 87 E CB 0.631 30.328 29.700 -0.004 0.000 1.069 87 E HN 0.425 nan 8.360 nan 0.000 0.399 88 R N 3.234 123.610 120.500 -0.207 0.000 2.795 88 R HA 0.373 4.713 4.340 0.000 0.000 0.275 88 R C -0.750 175.522 176.300 -0.045 0.000 0.981 88 R CA -1.141 54.904 56.100 -0.091 0.000 0.917 88 R CB 1.136 31.451 30.300 0.025 0.000 1.202 88 R HN 0.536 nan 8.270 nan 0.000 0.469 89 L N 1.304 122.520 121.223 -0.013 0.000 2.436 89 L HA 0.298 4.639 4.340 0.000 0.000 0.265 89 L C -0.189 176.745 176.870 0.107 0.000 1.168 89 L CA 0.399 55.259 54.840 0.033 0.000 0.815 89 L CB 0.556 42.625 42.059 0.017 0.000 1.109 89 L HN 0.610 nan 8.230 nan 0.000 0.462 90 E N 2.148 122.443 120.200 0.159 0.000 2.331 90 E HA 0.316 4.666 4.350 0.000 0.000 0.275 90 E C -0.788 175.954 176.600 0.237 0.000 0.895 90 E CA -0.290 56.234 56.400 0.207 0.000 0.753 90 E CB 1.147 30.991 29.700 0.240 0.000 1.216 90 E HN 0.596 nan 8.360 nan 0.000 0.434 91 E N 2.653 122.965 120.200 0.187 0.000 2.539 91 E HA -0.332 4.018 4.350 0.000 0.000 0.253 91 E C -0.661 176.029 176.600 0.151 0.000 1.145 91 E CA 0.801 57.307 56.400 0.177 0.000 0.738 91 E CB -1.637 28.218 29.700 0.258 0.000 1.308 91 E HN 0.798 nan 8.360 nan 0.000 0.409 92 N N -2.049 116.721 118.700 0.116 0.000 2.714 92 N HA -0.278 4.462 4.740 0.000 0.000 0.250 92 N C 0.302 175.881 175.510 0.115 0.000 1.117 92 N CA 1.637 54.738 53.050 0.085 0.000 0.719 92 N CB -0.817 37.703 38.487 0.056 0.000 1.081 92 N HN 0.658 nan 8.380 nan 0.000 0.557 93 H N -2.854 116.192 119.070 -0.040 0.000 2.040 93 H HA 0.237 4.793 4.556 0.000 0.000 0.152 93 H C -0.438 174.763 175.328 -0.213 0.000 0.955 93 H CA 0.182 56.117 56.048 -0.187 0.000 0.849 93 H CB 0.242 29.774 29.762 -0.384 0.000 0.800 93 H HN 0.143 nan 8.280 nan 0.000 0.375 94 Y N 1.115 121.425 120.300 0.016 0.000 2.334 94 Y HA 0.378 4.928 4.550 0.000 0.000 0.325 94 Y C 0.161 176.066 175.900 0.009 0.000 1.308 94 Y CA -0.520 57.568 58.100 -0.019 0.000 1.389 94 Y CB 0.500 39.003 38.460 0.070 0.000 1.328 94 Y HN 0.198 nan 8.280 nan 0.000 0.532 95 N N -0.039 118.810 118.700 0.248 0.000 2.430 95 N HA 0.428 5.168 4.740 0.000 0.000 0.292 95 N C -0.872 174.702 175.510 0.106 0.000 1.051 95 N CA -0.578 52.526 53.050 0.090 0.000 0.917 95 N CB 1.390 39.953 38.487 0.126 0.000 1.164 95 N HN 0.633 nan 8.380 nan 0.000 0.484 96 T N -1.443 113.054 114.554 -0.094 0.000 2.924 96 T HA 0.629 4.979 4.350 0.000 0.000 0.291 96 T C -1.185 173.306 174.700 -0.349 0.000 1.045 96 T CA -0.620 61.512 62.100 0.053 0.000 1.015 96 T CB 0.983 70.005 68.868 0.258 0.000 1.103 96 T HN 0.279 nan 8.240 nan 0.000 0.496 97 Y N 0.272 120.722 120.300 0.250 0.000 2.322 97 Y HA 0.551 5.101 4.550 0.000 0.000 0.324 97 Y C -0.264 175.774 175.900 0.230 0.000 1.027 97 Y CA -1.081 57.104 58.100 0.141 0.000 1.179 97 Y CB 1.271 39.635 38.460 -0.159 0.000 1.136 97 Y HN 0.596 nan 8.280 nan 0.000 0.449 98 I N 2.130 122.833 120.570 0.221 0.000 2.392 98 I HA 0.227 4.397 4.170 0.000 0.000 0.295 98 I C 0.427 176.659 176.117 0.191 0.000 0.985 98 I CA -0.797 60.497 61.300 -0.010 0.000 1.221 98 I CB 1.659 39.482 38.000 -0.294 0.000 1.366 98 I HN 0.529 nan 8.210 nan 0.000 0.467 99 S N 5.796 121.606 115.700 0.183 0.000 2.546 99 S HA -0.037 4.433 4.470 0.000 0.000 0.290 99 S C 1.192 175.695 174.600 -0.161 0.000 1.262 99 S CA -0.026 58.153 58.200 -0.034 0.000 1.083 99 S CB 0.325 63.659 63.200 0.222 0.000 0.859 99 S HN 0.757 nan 8.310 nan 0.000 0.495 100 K N 4.555 124.774 120.400 -0.301 0.000 2.057 100 K HA -0.076 4.244 4.320 0.000 0.000 0.206 100 K C 2.096 178.532 176.600 -0.273 0.000 1.050 100 K CA 1.337 57.482 56.287 -0.237 0.000 0.935 100 K CB -0.595 31.756 32.500 -0.248 0.000 0.715 100 K HN 0.795 nan 8.250 nan 0.000 0.439 101 A N 0.562 123.162 122.820 -0.366 0.000 2.019 101 A HA -0.136 4.185 4.320 0.000 0.000 0.219 101 A C 0.841 177.952 177.584 -0.789 0.000 1.164 101 A CA 1.219 52.933 52.037 -0.539 0.000 0.644 101 A CB -0.349 18.285 19.000 -0.610 0.000 0.805 101 A HN 0.443 nan 8.150 nan 0.000 0.449 102 H N -1.829 117.139 119.070 -0.170 0.000 2.549 102 H HA 0.473 5.029 4.556 0.000 0.000 0.253 102 H C 1.589 176.723 175.328 -0.323 0.000 1.170 102 H CA 0.251 56.106 56.048 -0.321 0.000 0.943 102 H CB -0.162 29.359 29.762 -0.402 0.000 1.849 102 H HN 0.463 nan 8.280 nan 0.000 0.603 103 A N 1.477 124.185 122.820 -0.187 0.000 1.978 103 A HA -0.188 4.132 4.320 0.000 0.000 0.220 103 A C 2.284 179.776 177.584 -0.153 0.000 1.170 103 A CA 1.665 53.608 52.037 -0.156 0.000 0.636 103 A CB -0.021 18.907 19.000 -0.119 0.000 0.810 103 A HN 0.412 nan 8.150 nan 0.000 0.448 104 E N 0.817 120.919 120.200 -0.163 0.000 2.338 104 E HA -0.161 4.189 4.350 0.000 0.000 0.197 104 E C 1.134 177.640 176.600 -0.158 0.000 1.007 104 E CA 1.353 57.676 56.400 -0.129 0.000 0.849 104 E CB -0.336 29.294 29.700 -0.116 0.000 0.774 104 E HN 0.662 nan 8.360 nan 0.000 0.506 105 K N 0.280 120.501 120.400 -0.298 0.000 2.374 105 K HA 0.090 4.410 4.320 0.000 0.000 0.196 105 K C -0.239 176.255 176.600 -0.177 0.000 1.023 105 K CA 0.122 56.180 56.287 -0.381 0.000 1.103 105 K CB 0.121 31.988 32.500 -1.056 0.000 0.848 105 K HN -0.057 nan 8.250 nan 0.000 0.528 106 N N 0.528 119.145 118.700 -0.137 0.000 2.727 106 N HA -0.160 4.580 4.740 0.000 0.000 0.251 106 N C -1.675 173.864 175.510 0.049 0.000 1.040 106 N CA 0.729 53.707 53.050 -0.119 0.000 0.712 106 N CB -1.183 37.377 38.487 0.122 0.000 0.912 106 N HN 0.243 nan 8.380 nan 0.000 0.545 107 W N 0.729 121.919 121.300 -0.184 0.000 2.332 107 W HA 0.491 5.151 4.660 0.000 0.000 0.306 107 W C 0.367 176.818 176.519 -0.113 0.000 1.149 107 W CA -0.586 56.741 57.345 -0.029 0.000 1.271 107 W CB -0.271 29.216 29.460 0.044 0.000 1.243 107 W HN -0.009 nan 8.180 nan 0.000 0.459 108 F N 1.289 121.386 119.950 0.245 0.000 2.497 108 F HA 0.498 5.025 4.527 0.000 0.000 0.331 108 F C 0.398 176.297 175.800 0.164 0.000 1.060 108 F CA -1.398 56.712 58.000 0.184 0.000 0.989 108 F CB 0.503 39.548 39.000 0.076 0.000 1.245 108 F HN -0.280 nan 8.300 nan 0.000 0.486 109 V N 1.386 121.526 119.914 0.377 0.000 2.555 109 V HA 0.641 4.761 4.120 0.000 0.000 0.286 109 V C 0.358 176.651 176.094 0.331 0.000 1.044 109 V CA 0.008 62.410 62.300 0.170 0.000 1.026 109 V CB 0.532 32.257 31.823 -0.165 0.000 0.981 109 V HN 0.894 nan 8.190 nan 0.000 0.480 110 G N 4.364 113.313 108.800 0.248 0.000 2.720 110 G HA2 0.668 4.628 3.960 0.000 0.000 0.295 110 G HA3 0.668 4.628 3.960 0.000 0.000 0.295 110 G C -1.777 173.182 174.900 0.098 0.000 1.437 110 G CA -0.697 44.526 45.100 0.204 0.000 0.886 110 G HN 0.569 nan 8.290 nan 0.000 0.509 111 L N 0.971 122.182 121.223 -0.019 0.000 2.386 111 L HA 0.516 4.857 4.340 0.000 0.000 0.271 111 L C 0.280 177.061 176.870 -0.150 0.000 0.993 111 L CA -1.001 53.789 54.840 -0.083 0.000 0.819 111 L CB 2.480 44.486 42.059 -0.087 0.000 1.294 111 L HN 0.398 nan 8.230 nan 0.000 0.414 112 K N 1.397 121.709 120.400 -0.148 0.000 2.102 112 K HA 0.240 4.560 4.320 0.000 0.000 0.244 112 K C 0.604 177.124 176.600 -0.132 0.000 1.021 112 K CA -0.603 55.603 56.287 -0.134 0.000 0.913 112 K CB 1.089 33.521 32.500 -0.113 0.000 1.062 112 K HN 0.462 nan 8.250 nan 0.000 0.485 113 K N 0.963 121.316 120.400 -0.079 0.000 2.280 113 K HA -0.149 4.171 4.320 0.000 0.000 0.202 113 K C 1.186 177.816 176.600 0.049 0.000 1.047 113 K CA 1.475 57.758 56.287 -0.007 0.000 0.942 113 K CB -0.176 32.312 32.500 -0.021 0.000 0.739 113 K HN 0.511 nan 8.250 nan 0.000 0.457 114 N N -0.135 118.530 118.700 -0.059 0.000 2.398 114 N HA 0.003 4.744 4.740 0.000 0.000 0.188 114 N C 0.965 176.321 175.510 -0.257 0.000 1.122 114 N CA 0.831 53.839 53.050 -0.070 0.000 0.866 114 N CB 0.525 38.977 38.487 -0.058 0.000 0.970 114 N HN 0.217 nan 8.380 nan 0.000 0.462 115 G N -0.597 107.836 108.800 -0.612 0.000 2.176 115 G HA2 -0.294 3.666 3.960 0.000 0.000 0.253 115 G HA3 -0.294 3.666 3.960 0.000 0.000 0.253 115 G C 0.039 174.703 174.900 -0.392 0.000 0.979 115 G CA 0.429 44.950 45.100 -0.966 0.000 0.641 115 G HN 0.869 nan 8.290 nan 0.000 0.530 116 S N -0.771 114.786 115.700 -0.240 0.000 2.616 116 S HA 0.634 5.104 4.470 0.000 0.000 0.277 116 S C 0.674 175.205 174.600 -0.114 0.000 1.234 116 S CA -0.251 57.866 58.200 -0.137 0.000 1.028 116 S CB 1.880 65.022 63.200 -0.096 0.000 0.988 116 S HN 0.774 nan 8.310 nan 0.000 0.522 117 C N 2.818 122.075 119.300 -0.072 0.000 2.662 117 C HA 0.326 4.786 4.460 0.000 0.000 0.420 117 C C 1.167 176.127 174.990 -0.050 0.000 1.314 117 C CA -0.371 58.620 59.018 -0.045 0.000 1.963 117 C CB -0.521 27.206 27.740 -0.021 0.000 2.686 117 C HN 0.827 nan 8.230 nan 0.000 0.609 118 K N 1.762 122.138 120.400 -0.041 0.000 2.098 118 K HA 0.373 4.693 4.320 0.000 0.000 0.257 118 K C 0.062 176.623 176.600 -0.065 0.000 0.999 118 K CA -0.308 55.946 56.287 -0.056 0.000 0.924 118 K CB 0.661 33.127 32.500 -0.055 0.000 1.028 118 K HN 0.615 nan 8.250 nan 0.000 0.466 119 R N 0.184 120.621 120.500 -0.105 0.000 2.404 119 R HA 0.106 4.446 4.340 0.000 0.000 0.291 119 R C 1.372 177.511 176.300 -0.269 0.000 1.025 119 R CA -0.256 55.734 56.100 -0.183 0.000 0.991 119 R CB 1.125 31.306 30.300 -0.197 0.000 1.053 119 R HN 0.915 nan 8.270 nan 0.000 0.479 120 G N 3.703 112.232 108.800 -0.451 0.000 2.574 120 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 120 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 120 G C -1.007 173.427 174.900 -0.777 0.000 1.173 120 G CA 0.765 45.458 45.100 -0.678 0.000 0.772 120 G HN 0.484 nan 8.290 nan 0.000 0.585 121 P HA -0.024 nan 4.420 nan 0.000 0.225 121 P C 1.608 178.909 177.300 0.001 0.000 1.148 121 P CA 0.740 63.709 63.100 -0.217 0.000 0.779 121 P CB 0.157 31.769 31.700 -0.147 0.000 0.780 122 R N -0.803 119.659 120.500 -0.063 0.000 2.334 122 R HA 0.164 4.504 4.340 0.000 0.000 0.216 122 R C 0.867 177.194 176.300 0.046 0.000 0.905 122 R CA 0.460 56.572 56.100 0.020 0.000 1.064 122 R CB -0.876 29.406 30.300 -0.030 0.000 1.046 122 R HN 0.295 nan 8.270 nan 0.000 0.508 123 T N -0.650 113.947 114.554 0.072 0.000 2.944 123 T HA 0.593 4.943 4.350 0.000 0.000 0.284 123 T C -0.312 174.487 174.700 0.166 0.000 1.010 123 T CA -0.651 61.462 62.100 0.021 0.000 1.025 123 T CB 1.719 70.674 68.868 0.144 0.000 1.079 123 T HN 0.486 nan 8.240 nan 0.000 0.516 124 H N -2.311 116.768 119.070 0.015 0.000 3.005 124 H HA 0.413 4.969 4.556 0.000 0.000 0.311 124 H C -1.840 173.373 175.328 -0.193 0.000 1.366 124 H CA -1.246 54.841 56.048 0.066 0.000 1.210 124 H CB -0.462 29.380 29.762 0.134 0.000 1.894 124 H HN 0.564 nan 8.280 nan 0.000 0.520 125 Y N 0.959 121.340 120.300 0.135 0.000 2.805 125 Y HA 0.264 4.814 4.550 0.000 0.000 0.337 125 Y C 1.995 177.936 175.900 0.068 0.000 1.252 125 Y CA 2.562 60.657 58.100 -0.009 0.000 1.515 125 Y CB 0.354 38.904 38.460 0.150 0.000 1.305 125 Y HN 1.195 nan 8.280 nan 0.000 0.600 126 G N 1.241 110.121 108.800 0.133 0.000 2.232 126 G HA2 -0.224 3.736 3.960 0.000 0.000 0.226 126 G HA3 -0.224 3.736 3.960 0.000 0.000 0.226 126 G C 0.058 174.935 174.900 -0.038 0.000 0.996 126 G CA -0.214 44.939 45.100 0.087 0.000 0.626 126 G HN 0.548 nan 8.290 nan 0.000 0.509 127 Q N 0.230 119.906 119.800 -0.206 0.000 2.259 127 Q HA 0.487 4.827 4.340 0.000 0.000 0.246 127 Q C 0.922 176.752 176.000 -0.282 0.000 0.920 127 Q CA -0.646 54.987 55.803 -0.284 0.000 0.895 127 Q CB 0.946 29.404 28.738 -0.467 0.000 1.220 127 Q HN 0.053 nan 8.270 nan 0.000 0.439 128 K N 0.995 121.243 120.400 -0.253 0.000 2.228 128 K HA -0.035 4.285 4.320 0.000 0.000 0.202 128 K C 1.678 178.057 176.600 -0.370 0.000 1.051 128 K CA 0.859 56.962 56.287 -0.305 0.000 0.960 128 K CB -0.252 32.102 32.500 -0.242 0.000 0.743 128 K HN 0.669 nan 8.250 nan 0.000 0.458 129 A N 2.089 124.716 122.820 -0.320 0.000 2.024 129 A HA -0.129 4.191 4.320 0.000 0.000 0.220 129 A C 2.033 179.410 177.584 -0.346 0.000 1.164 129 A CA 1.388 53.236 52.037 -0.315 0.000 0.643 129 A CB -0.715 18.147 19.000 -0.230 0.000 0.806 129 A HN 0.464 nan 8.150 nan 0.000 0.451 130 I N -3.250 117.117 120.570 -0.338 0.000 3.793 130 I HA 0.298 4.468 4.170 0.000 0.000 0.315 130 I C -0.217 175.817 176.117 -0.138 0.000 1.275 130 I CA -0.165 61.022 61.300 -0.189 0.000 1.214 130 I CB -0.087 37.627 38.000 -0.477 0.000 1.018 130 I HN -0.008 nan 8.210 nan 0.000 0.439 131 L N 2.183 123.150 121.223 -0.427 0.000 2.265 131 L HA 0.452 4.792 4.340 0.000 0.000 0.288 131 L C -1.010 175.553 176.870 -0.511 0.000 1.058 131 L CA -0.167 54.419 54.840 -0.423 0.000 0.809 131 L CB 0.614 42.175 42.059 -0.831 0.000 1.179 131 L HN 0.023 nan 8.230 nan 0.000 0.429 132 F N 3.365 123.365 119.950 0.083 0.000 2.563 132 F HA 0.591 5.118 4.527 0.000 0.000 0.316 132 F C -0.158 175.830 175.800 0.313 0.000 1.076 132 F CA -0.631 57.483 58.000 0.190 0.000 0.921 132 F CB 1.902 41.049 39.000 0.245 0.000 1.209 132 F HN 0.176 nan 8.300 nan 0.000 0.462 133 L N 4.548 126.068 121.223 0.496 0.000 2.333 133 L HA 0.476 4.816 4.340 0.000 0.000 0.280 133 L C -2.497 174.566 176.870 0.322 0.000 1.004 133 L CA -1.972 53.072 54.840 0.340 0.000 0.820 133 L CB 2.290 44.528 42.059 0.297 0.000 1.247 133 L HN 0.287 nan 8.230 nan 0.000 0.416 134 P HA 0.277 nan 4.420 nan 0.000 0.287 134 P C -1.124 176.264 177.300 0.147 0.000 1.307 134 P CA -0.181 63.041 63.100 0.202 0.000 0.777 134 P CB 0.908 32.710 31.700 0.170 0.000 0.883 135 L N 6.143 127.468 121.223 0.170 0.000 2.334 135 L HA 0.524 4.864 4.340 0.000 0.000 0.276 135 L C -2.238 174.680 176.870 0.079 0.000 1.014 135 L CA -2.946 51.965 54.840 0.118 0.000 0.815 135 L CB 1.684 43.836 42.059 0.155 0.000 1.268 135 L HN 0.099 nan 8.230 nan 0.000 0.428 136 P HA 0.015 nan 4.420 nan 0.000 0.269 136 P C -0.359 176.943 177.300 0.002 0.000 1.215 136 P CA -0.324 62.788 63.100 0.020 0.000 0.780 136 P CB 0.581 32.285 31.700 0.008 0.000 0.898 137 V N 0.000 119.907 119.914 -0.012 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 137 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556