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 3fgm_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EETLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LWLPLPV 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 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.072 121.778 118.700 0.010 0.000 2.422 2 N HA 0.480 5.220 4.740 0.000 0.000 0.264 2 N C -0.602 174.833 175.510 -0.126 0.000 1.063 2 N CA 0.101 53.132 53.050 -0.033 0.000 0.959 2 N CB 1.621 40.119 38.487 0.019 0.000 1.087 2 N HN 0.294 nan 8.380 nan 0.000 0.483 3 L N 3.750 124.870 121.223 -0.173 0.000 2.331 3 L HA 0.546 4.886 4.340 0.000 0.000 0.275 3 L C -1.862 174.949 176.870 -0.099 0.000 1.022 3 L CA -1.839 52.890 54.840 -0.186 0.000 0.812 3 L CB 1.649 43.548 42.059 -0.266 0.000 1.257 3 L HN 0.256 nan 8.230 nan 0.000 0.435 4 P HA 0.286 nan 4.420 nan 0.000 0.276 4 P C -2.583 174.677 177.300 -0.067 0.000 1.244 4 P CA -1.043 62.023 63.100 -0.056 0.000 0.801 4 P CB 0.074 31.749 31.700 -0.041 0.000 1.006 5 P HA 0.318 nan 4.420 nan 0.000 0.297 5 P C 0.264 177.514 177.300 -0.083 0.000 1.303 5 P CA 0.304 63.367 63.100 -0.061 0.000 0.753 5 P CB -0.071 31.606 31.700 -0.039 0.000 1.281 6 G N 0.029 108.777 108.800 -0.086 0.000 2.796 6 G HA2 -0.045 3.915 3.960 0.000 0.000 0.571 6 G HA3 -0.045 3.915 3.960 0.000 0.000 0.571 6 G C -0.699 174.074 174.900 -0.211 0.000 1.370 6 G CA -0.025 45.011 45.100 -0.105 0.000 0.856 6 G HN 1.099 nan 8.290 nan 0.000 0.538 7 N N -2.913 115.643 118.700 -0.239 0.000 3.387 7 N HA 0.677 5.417 4.740 0.000 0.000 0.322 7 N C -0.144 175.136 175.510 -0.383 0.000 1.588 7 N CA -0.690 52.094 53.050 -0.443 0.000 0.778 7 N CB 0.439 38.791 38.487 -0.224 0.000 1.883 7 N HN 0.541 nan 8.380 nan 0.000 0.628 8 Y N -0.956 119.376 120.300 0.053 0.000 2.584 8 Y HA 0.475 5.025 4.550 0.000 0.000 0.254 8 Y C 0.958 176.889 175.900 0.051 0.000 1.177 8 Y CA -0.645 57.492 58.100 0.061 0.000 1.216 8 Y CB 0.111 38.615 38.460 0.073 0.000 1.172 8 Y HN 0.410 nan 8.280 nan 0.000 0.529 9 K N 1.053 121.524 120.400 0.119 0.000 2.360 9 K HA -0.080 4.240 4.320 0.000 0.000 0.201 9 K C 0.155 176.803 176.600 0.079 0.000 1.046 9 K CA 1.165 57.504 56.287 0.087 0.000 0.940 9 K CB 0.064 32.591 32.500 0.044 0.000 0.748 9 K HN 0.262 nan 8.250 nan 0.000 0.465 10 K N 0.332 120.784 120.400 0.087 0.000 2.477 10 K HA 0.299 4.619 4.320 0.000 0.000 0.255 10 K C -2.746 173.907 176.600 0.088 0.000 0.952 10 K CA -2.133 54.195 56.287 0.069 0.000 0.826 10 K CB 2.101 34.629 32.500 0.047 0.000 1.331 10 K HN -0.205 nan 8.250 nan 0.000 0.437 11 P HA 0.053 nan 4.420 nan 0.000 0.273 11 P C -1.169 176.179 177.300 0.080 0.000 1.250 11 P CA -0.046 63.095 63.100 0.068 0.000 0.793 11 P CB 0.651 32.362 31.700 0.019 0.000 1.011 12 K N -0.271 120.194 120.400 0.108 0.000 2.615 12 K HA 0.484 4.804 4.320 0.000 0.000 0.291 12 K C -1.128 175.583 176.600 0.186 0.000 1.017 12 K CA -0.974 55.392 56.287 0.131 0.000 0.882 12 K CB 0.725 33.318 32.500 0.155 0.000 1.522 12 K HN 0.265 nan 8.250 nan 0.000 0.412 13 L N 1.155 122.508 121.223 0.215 0.000 2.360 13 L HA 0.529 4.870 4.340 0.000 0.000 0.271 13 L C -0.248 176.884 176.870 0.438 0.000 1.057 13 L CA -1.264 53.775 54.840 0.332 0.000 0.803 13 L CB 0.881 43.108 42.059 0.280 0.000 1.207 13 L HN 0.380 nan 8.230 nan 0.000 0.445 14 L N 2.389 123.919 121.223 0.512 0.000 2.294 14 L HA 0.363 4.703 4.340 0.000 0.000 0.283 14 L C -1.100 176.215 176.870 0.741 0.000 1.015 14 L CA -0.507 54.611 54.840 0.463 0.000 0.831 14 L CB 1.182 43.228 42.059 -0.021 0.000 1.217 14 L HN 0.452 nan 8.230 nan 0.000 0.420 15 Y N 3.706 124.315 120.300 0.514 0.000 2.353 15 Y HA 0.298 4.849 4.550 0.000 0.000 0.340 15 Y C -0.045 175.882 175.900 0.045 0.000 0.972 15 Y CA -0.487 57.708 58.100 0.157 0.000 1.157 15 Y CB 1.269 39.725 38.460 -0.005 0.000 1.157 15 Y HN 0.620 nan 8.280 nan 0.000 0.495 16 C N 6.212 125.070 119.300 -0.737 0.000 2.415 16 C HA 0.269 4.729 4.460 0.000 0.000 0.369 16 C C 1.589 175.994 174.990 -0.975 0.000 1.279 16 C CA 0.331 58.649 59.018 -1.166 0.000 1.886 16 C CB -0.888 26.025 27.740 -1.378 0.000 2.468 16 C HN 1.046 nan 8.230 nan 0.000 0.553 17 S N 4.153 119.439 115.700 -0.690 0.000 2.481 17 S HA -0.140 4.330 4.470 0.000 0.000 0.231 17 S C 1.584 175.948 174.600 -0.393 0.000 0.996 17 S CA 1.364 59.300 58.200 -0.440 0.000 0.942 17 S CB -0.451 62.526 63.200 -0.373 0.000 0.768 17 S HN 0.882 nan 8.310 nan 0.000 0.520 18 N N 2.555 120.984 118.700 -0.451 0.000 2.043 18 N HA -0.013 4.727 4.740 0.000 0.000 0.193 18 N C 1.490 176.875 175.510 -0.209 0.000 1.037 18 N CA 1.936 54.799 53.050 -0.313 0.000 0.851 18 N CB -0.778 37.513 38.487 -0.328 0.000 1.027 18 N HN 0.552 nan 8.380 nan 0.000 0.422 19 G N -3.048 105.644 108.800 -0.180 0.000 3.342 19 G HA2 0.362 4.322 3.960 0.000 0.000 0.252 19 G HA3 0.362 4.322 3.960 0.000 0.000 0.252 19 G C 0.514 175.204 174.900 -0.350 0.000 1.011 19 G CA 0.257 45.317 45.100 -0.067 0.000 0.869 19 G HN 0.579 nan 8.290 nan 0.000 0.514 20 G N 0.303 108.787 108.800 -0.526 0.000 2.182 20 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 20 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 20 G C -0.101 174.258 174.900 -0.901 0.000 1.042 20 G CA 0.181 44.788 45.100 -0.822 0.000 0.775 20 G HN 0.727 nan 8.290 nan 0.000 0.501 21 H N -1.200 117.481 119.070 -0.648 0.000 2.472 21 H HA 0.671 5.227 4.556 0.000 0.000 0.335 21 H C 0.000 175.114 175.328 -0.357 0.000 1.136 21 H CA -0.631 55.200 56.048 -0.360 0.000 1.264 21 H CB 0.733 30.407 29.762 -0.146 0.000 1.486 21 H HN 0.130 nan 8.280 nan 0.000 0.517 22 F N 1.504 121.611 119.950 0.261 0.000 2.404 22 F HA 0.144 4.671 4.527 0.000 0.000 0.345 22 F C 0.208 176.223 175.800 0.357 0.000 1.110 22 F CA -0.887 57.317 58.000 0.340 0.000 1.130 22 F CB 0.627 39.802 39.000 0.291 0.000 1.129 22 F HN 0.315 nan 8.300 nan 0.000 0.500 23 L N 4.713 126.285 121.223 0.581 0.000 2.490 23 L HA 0.241 4.581 4.340 0.000 0.000 0.274 23 L C -0.084 177.076 176.870 0.484 0.000 1.201 23 L CA 0.420 55.482 54.840 0.370 0.000 0.869 23 L CB 0.127 42.127 42.059 -0.098 0.000 1.123 23 L HN 0.746 nan 8.230 nan 0.000 0.484 24 R N 5.154 125.870 120.500 0.361 0.000 2.651 24 R HA 0.622 4.962 4.340 0.000 0.000 0.278 24 R C -1.726 174.744 176.300 0.283 0.000 1.010 24 R CA -0.668 55.648 56.100 0.359 0.000 0.896 24 R CB 1.191 31.639 30.300 0.247 0.000 1.211 24 R HN 0.749 nan 8.270 nan 0.000 0.456 25 I N 6.232 126.973 120.570 0.285 0.000 2.448 25 I HA 0.251 4.421 4.170 0.000 0.000 0.281 25 I C -0.094 176.035 176.117 0.018 0.000 1.027 25 I CA -0.725 60.673 61.300 0.163 0.000 1.111 25 I CB 1.610 39.745 38.000 0.226 0.000 1.236 25 I HN 0.457 nan 8.210 nan 0.000 0.452 26 L N 7.231 128.411 121.223 -0.071 0.000 2.464 26 L HA 0.180 4.520 4.340 0.000 0.000 0.264 26 L C -1.240 175.494 176.870 -0.227 0.000 1.199 26 L CA -1.268 53.404 54.840 -0.279 0.000 0.818 26 L CB 0.283 42.238 42.059 -0.174 0.000 1.102 26 L HN 0.301 nan 8.230 nan 0.000 0.473 27 P HA -0.185 nan 4.420 nan 0.000 0.218 27 P C 0.594 177.862 177.300 -0.053 0.000 1.146 27 P CA 1.181 64.202 63.100 -0.132 0.000 0.813 27 P CB 0.004 31.637 31.700 -0.111 0.000 0.778 28 D N -2.005 118.363 120.400 -0.053 0.000 2.349 28 D HA 0.053 4.694 4.640 0.000 0.000 0.224 28 D C 1.429 177.740 176.300 0.019 0.000 1.029 28 D CA 0.676 54.669 54.000 -0.011 0.000 0.879 28 D CB -0.851 39.940 40.800 -0.015 0.000 0.906 28 D HN 0.236 nan 8.370 nan 0.000 0.528 29 G N 0.323 109.138 108.800 0.025 0.000 2.195 29 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 29 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 29 G C 0.508 175.460 174.900 0.088 0.000 0.984 29 G CA 0.385 45.532 45.100 0.078 0.000 0.633 29 G HN 0.764 nan 8.290 nan 0.000 0.525 30 T N -0.741 113.841 114.554 0.048 0.000 2.901 30 T HA 0.570 4.920 4.350 0.000 0.000 0.301 30 T C 0.148 174.880 174.700 0.054 0.000 1.012 30 T CA -0.044 62.087 62.100 0.051 0.000 1.135 30 T CB 2.446 71.328 68.868 0.024 0.000 0.936 30 T HN 0.849 nan 8.240 nan 0.000 0.539 31 V N 4.663 124.615 119.914 0.063 0.000 2.459 31 V HA 0.667 4.787 4.120 0.000 0.000 0.295 31 V C -0.266 175.858 176.094 0.050 0.000 1.029 31 V CA -0.545 61.791 62.300 0.059 0.000 0.874 31 V CB 1.350 33.199 31.823 0.043 0.000 0.985 31 V HN 1.234 nan 8.190 nan 0.000 0.438 32 D N 2.988 123.429 120.400 0.068 0.000 2.970 32 D HA 0.521 5.161 4.640 0.000 0.000 0.344 32 D C -0.398 175.962 176.300 0.100 0.000 1.365 32 D CA -0.199 53.833 54.000 0.053 0.000 0.910 32 D CB 1.529 42.349 40.800 0.032 0.000 1.445 32 D HN 0.732 nan 8.370 nan 0.000 0.532 33 G N -1.463 107.376 108.800 0.066 0.000 2.571 33 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 33 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 33 G C -1.326 173.702 174.900 0.213 0.000 1.314 33 G CA -0.453 44.738 45.100 0.152 0.000 0.975 33 G HN 0.532 nan 8.290 nan 0.000 0.485 34 T N -0.338 114.420 114.554 0.340 0.000 2.909 34 T HA 0.434 4.784 4.350 0.000 0.000 0.299 34 T C 0.744 175.682 174.700 0.397 0.000 1.073 34 T CA -0.725 61.580 62.100 0.341 0.000 0.999 34 T CB 1.572 70.593 68.868 0.255 0.000 1.098 34 T HN 0.381 nan 8.240 nan 0.000 0.477 35 R N 1.328 121.996 120.500 0.279 0.000 2.300 35 R HA 0.103 4.443 4.340 0.000 0.000 0.199 35 R C -0.162 176.325 176.300 0.311 0.000 0.920 35 R CA -0.072 56.168 56.100 0.233 0.000 1.046 35 R CB 0.086 30.408 30.300 0.036 0.000 0.984 35 R HN 0.563 nan 8.270 nan 0.000 0.493 36 D N 1.663 122.203 120.400 0.233 0.000 2.359 36 D HA -0.015 4.625 4.640 0.000 0.000 0.250 36 D C 0.923 177.268 176.300 0.074 0.000 1.264 36 D CA 0.107 54.190 54.000 0.139 0.000 0.911 36 D CB 0.555 41.411 40.800 0.094 0.000 1.056 36 D HN -0.110 nan 8.370 nan 0.000 0.499 37 R N 2.165 122.673 120.500 0.013 0.000 2.328 37 R HA -0.085 4.255 4.340 0.000 0.000 0.207 37 R C 1.298 177.484 176.300 -0.190 0.000 1.056 37 R CA 0.946 56.903 56.100 -0.239 0.000 1.016 37 R CB 0.125 30.313 30.300 -0.187 0.000 0.872 37 R HN 0.463 nan 8.270 nan 0.000 0.471 38 S N -0.746 114.900 115.700 -0.089 0.000 2.575 38 S HA -0.014 4.456 4.470 0.000 0.000 0.215 38 S C 0.427 174.976 174.600 -0.084 0.000 0.966 38 S CA -0.472 57.679 58.200 -0.082 0.000 0.911 38 S CB 0.086 63.259 63.200 -0.044 0.000 0.780 38 S HN 0.165 nan 8.310 nan 0.000 0.514 39 D N 1.604 121.960 120.400 -0.073 0.000 2.443 39 D HA 0.010 4.650 4.640 0.000 0.000 0.239 39 D C 0.398 176.613 176.300 -0.140 0.000 1.136 39 D CA 0.233 54.202 54.000 -0.052 0.000 0.879 39 D CB 0.793 41.606 40.800 0.022 0.000 1.195 39 D HN 0.228 nan 8.370 nan 0.000 0.443 40 Q N 2.037 121.703 119.800 -0.223 0.000 2.320 40 Q HA -0.016 4.324 4.340 0.000 0.000 0.201 40 Q C 0.011 175.625 176.000 -0.644 0.000 0.910 40 Q CA 0.415 55.965 55.803 -0.422 0.000 0.946 40 Q CB 0.068 28.521 28.738 -0.475 0.000 1.062 40 Q HN 0.520 nan 8.270 nan 0.000 0.503 41 H N -0.399 118.594 119.070 -0.129 0.000 2.492 41 H HA 0.233 4.789 4.556 0.000 0.000 0.264 41 H C 1.169 176.345 175.328 -0.253 0.000 1.150 41 H CA -0.062 55.879 56.048 -0.178 0.000 0.962 41 H CB 0.211 29.924 29.762 -0.081 0.000 1.766 41 H HN 0.153 nan 8.280 nan 0.000 0.589 42 I N -2.685 117.748 120.570 -0.228 0.000 4.154 42 I HA 0.284 4.454 4.170 0.000 0.000 0.334 42 I C -0.508 175.363 176.117 -0.409 0.000 1.371 42 I CA -0.451 60.740 61.300 -0.182 0.000 1.110 42 I CB 0.486 38.499 38.000 0.021 0.000 1.085 42 I HN -0.114 nan 8.210 nan 0.000 0.398 43 Q N 1.897 121.367 119.800 -0.551 0.000 2.296 43 Q HA 0.562 4.903 4.340 0.000 0.000 0.257 43 Q C -1.374 174.241 176.000 -0.642 0.000 0.942 43 Q CA 0.287 55.843 55.803 -0.411 0.000 0.939 43 Q CB 1.029 29.608 28.738 -0.265 0.000 1.198 43 Q HN 0.243 nan 8.270 nan 0.000 0.429 44 F N 0.854 120.782 119.950 -0.037 0.000 2.532 44 F HA 0.420 4.948 4.527 0.000 0.000 0.321 44 F C 0.057 175.832 175.800 -0.042 0.000 1.089 44 F CA -1.084 56.879 58.000 -0.062 0.000 0.926 44 F CB 1.921 40.864 39.000 -0.095 0.000 1.168 44 F HN 0.265 nan 8.300 nan 0.000 0.459 45 Q N 2.653 122.533 119.800 0.133 0.000 2.368 45 Q HA 0.564 4.904 4.340 0.000 0.000 0.263 45 Q C -1.703 174.342 176.000 0.075 0.000 1.009 45 Q CA -0.448 55.404 55.803 0.082 0.000 0.818 45 Q CB 1.100 29.854 28.738 0.027 0.000 1.239 45 Q HN 0.579 nan 8.270 nan 0.000 0.464 46 L N 2.524 123.790 121.223 0.071 0.000 2.357 46 L HA 0.685 5.025 4.340 0.000 0.000 0.273 46 L C -0.134 176.636 176.870 -0.168 0.000 1.080 46 L CA 0.223 55.029 54.840 -0.056 0.000 0.803 46 L CB 1.669 43.686 42.059 -0.070 0.000 1.174 46 L HN 0.857 nan 8.230 nan 0.000 0.443 47 S N 0.965 116.531 115.700 -0.224 0.000 2.564 47 S HA 0.948 5.418 4.470 0.000 0.000 0.274 47 S C -0.805 173.671 174.600 -0.207 0.000 1.124 47 S CA -0.719 57.388 58.200 -0.155 0.000 0.869 47 S CB 1.761 65.020 63.200 0.099 0.000 1.105 47 S HN 0.780 nan 8.310 nan 0.000 0.472 48 A N 0.697 123.445 122.820 -0.119 0.000 2.306 48 A HA 0.828 5.148 4.320 0.000 0.000 0.330 48 A C 0.468 178.105 177.584 0.089 0.000 1.146 48 A CA -0.435 51.578 52.037 -0.040 0.000 0.827 48 A CB 1.260 20.316 19.000 0.093 0.000 1.178 48 A HN 0.960 nan 8.150 nan 0.000 0.490 49 E N 0.644 120.859 120.200 0.025 0.000 2.933 49 E HA 0.320 4.671 4.350 0.000 0.000 0.301 49 E C 0.408 177.044 176.600 0.059 0.000 0.836 49 E CA 0.670 57.113 56.400 0.072 0.000 1.213 49 E CB 0.109 29.786 29.700 -0.038 0.000 2.349 49 E HN 0.558 nan 8.360 nan 0.000 0.558 50 S N -0.051 115.670 115.700 0.035 0.000 2.693 50 S HA 0.392 4.862 4.470 0.000 0.000 0.276 50 S C -0.631 174.030 174.600 0.101 0.000 1.192 50 S CA -0.656 57.583 58.200 0.065 0.000 0.994 50 S CB 1.387 64.617 63.200 0.051 0.000 1.012 50 S HN 0.266 nan 8.310 nan 0.000 0.550 51 V N 2.074 122.074 119.914 0.144 0.000 2.625 51 V HA 0.249 4.369 4.120 0.000 0.000 0.305 51 V C 1.522 177.743 176.094 0.213 0.000 1.055 51 V CA 1.433 63.849 62.300 0.193 0.000 1.209 51 V CB -0.581 31.399 31.823 0.261 0.000 0.877 51 V HN 1.277 nan 8.190 nan 0.000 0.489 52 G N 3.615 112.482 108.800 0.113 0.000 2.176 52 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 52 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 52 G C -0.032 174.911 174.900 0.072 0.000 0.979 52 G CA 0.247 45.368 45.100 0.034 0.000 0.641 52 G HN 0.717 nan 8.290 nan 0.000 0.530 53 E N -0.175 120.061 120.200 0.059 0.000 2.183 53 E HA 0.613 4.963 4.350 0.000 0.000 0.271 53 E C 0.056 176.599 176.600 -0.095 0.000 0.919 53 E CA -0.452 55.934 56.400 -0.025 0.000 0.781 53 E CB 2.719 32.371 29.700 -0.080 0.000 1.140 53 E HN 0.833 nan 8.360 nan 0.000 0.402 54 V N -0.189 119.647 119.914 -0.131 0.000 3.049 54 V HA 0.548 4.668 4.120 0.000 0.000 0.309 54 V C -1.476 174.468 176.094 -0.250 0.000 1.148 54 V CA -0.935 61.245 62.300 -0.200 0.000 0.990 54 V CB 1.085 32.847 31.823 -0.101 0.000 1.039 54 V HN 0.545 nan 8.190 nan 0.000 0.430 55 Y N 2.116 122.413 120.300 -0.004 0.000 2.420 55 Y HA 0.769 5.319 4.550 0.000 0.000 0.334 55 Y C 0.196 176.117 175.900 0.036 0.000 1.094 55 Y CA -1.042 57.116 58.100 0.098 0.000 1.126 55 Y CB 1.984 40.535 38.460 0.153 0.000 1.217 55 Y HN 0.584 nan 8.280 nan 0.000 0.462 56 I N 3.496 124.184 120.570 0.197 0.000 2.420 56 I HA 0.307 4.477 4.170 0.000 0.000 0.282 56 I C -0.658 175.487 176.117 0.047 0.000 1.019 56 I CA -0.671 60.592 61.300 -0.063 0.000 1.130 56 I CB 1.185 38.911 38.000 -0.457 0.000 1.262 56 I HN 0.412 nan 8.210 nan 0.000 0.454 57 K N 4.951 125.389 120.400 0.063 0.000 2.323 57 K HA 0.368 4.688 4.320 0.000 0.000 0.259 57 K C -0.251 176.400 176.600 0.084 0.000 0.947 57 K CA -0.392 55.834 56.287 -0.102 0.000 0.819 57 K CB 1.858 34.080 32.500 -0.463 0.000 1.109 57 K HN 0.523 nan 8.250 nan 0.000 0.429 58 S N 2.480 118.231 115.700 0.084 0.000 2.525 58 S HA -0.035 4.435 4.470 0.000 0.000 0.285 58 S C 1.317 175.813 174.600 -0.173 0.000 1.283 58 S CA 0.210 58.339 58.200 -0.118 0.000 1.072 58 S CB 0.509 63.667 63.200 -0.069 0.000 0.867 58 S HN 0.736 nan 8.310 nan 0.000 0.492 59 T N 2.111 116.533 114.554 -0.220 0.000 2.951 59 T HA -0.045 4.305 4.350 0.000 0.000 0.268 59 T C 1.443 176.059 174.700 -0.140 0.000 1.073 59 T CA 1.098 63.105 62.100 -0.155 0.000 1.134 59 T CB -0.271 68.511 68.868 -0.143 0.000 0.884 59 T HN 0.669 nan 8.240 nan 0.000 0.479 60 E N 2.084 122.187 120.200 -0.162 0.000 2.033 60 E HA -0.079 4.272 4.350 0.000 0.000 0.189 60 E C 2.376 178.948 176.600 -0.046 0.000 0.979 60 E CA 1.970 58.299 56.400 -0.118 0.000 0.802 60 E CB -0.530 29.067 29.700 -0.171 0.000 0.763 60 E HN 0.687 nan 8.360 nan 0.000 0.449 61 T N -4.059 110.485 114.554 -0.017 0.000 3.037 61 T HA 0.290 4.640 4.350 0.000 0.000 0.252 61 T C 1.592 176.269 174.700 -0.039 0.000 1.073 61 T CA 0.694 62.795 62.100 0.002 0.000 1.091 61 T CB 0.270 69.158 68.868 0.034 0.000 0.935 61 T HN 0.393 nan 8.240 nan 0.000 0.488 62 G N 1.263 110.009 108.800 -0.091 0.000 2.176 62 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 62 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 62 G C -0.099 174.670 174.900 -0.218 0.000 0.979 62 G CA 0.151 45.157 45.100 -0.156 0.000 0.641 62 G HN 0.717 nan 8.290 nan 0.000 0.530 63 Q N -0.657 119.075 119.800 -0.113 0.000 2.354 63 Q HA 0.576 4.917 4.340 0.000 0.000 0.244 63 Q C -0.512 175.418 176.000 -0.116 0.000 0.969 63 Q CA -0.222 55.557 55.803 -0.040 0.000 0.885 63 Q CB 0.741 29.506 28.738 0.046 0.000 1.241 63 Q HN 0.426 nan 8.270 nan 0.000 0.461 64 Y N 0.404 120.724 120.300 0.032 0.000 2.361 64 Y HA 0.283 4.833 4.550 0.000 0.000 0.332 64 Y C -0.074 175.815 175.900 -0.018 0.000 1.101 64 Y CA -1.021 57.099 58.100 0.034 0.000 1.137 64 Y CB 0.854 39.339 38.460 0.041 0.000 1.207 64 Y HN 0.492 nan 8.280 nan 0.000 0.463 65 L N 2.882 124.171 121.223 0.109 0.000 2.456 65 L HA 0.577 4.917 4.340 0.000 0.000 0.272 65 L C -0.248 176.688 176.870 0.109 0.000 1.189 65 L CA 0.255 55.076 54.840 -0.031 0.000 0.846 65 L CB -0.080 41.804 42.059 -0.293 0.000 1.111 65 L HN 0.739 nan 8.230 nan 0.000 0.475 66 A N 6.222 128.993 122.820 -0.083 0.000 2.539 66 A HA 0.727 5.047 4.320 0.000 0.000 0.296 66 A C -1.170 176.405 177.584 -0.014 0.000 1.073 66 A CA -0.666 51.281 52.037 -0.150 0.000 0.700 66 A CB 1.405 19.935 19.000 -0.783 0.000 1.296 66 A HN 0.779 nan 8.150 nan 0.000 0.405 67 M N 2.412 122.125 119.600 0.189 0.000 2.253 67 M HA 0.445 4.925 4.480 0.000 0.000 0.314 67 M C -1.164 175.379 176.300 0.405 0.000 1.019 67 M CA -0.583 54.911 55.300 0.323 0.000 0.932 67 M CB 1.299 34.145 32.600 0.411 0.000 1.606 67 M HN 0.936 nan 8.290 nan 0.000 0.430 68 D N 2.143 122.807 120.400 0.440 0.000 2.451 68 D HA 0.191 4.831 4.640 0.000 0.000 0.259 68 D C 0.991 177.479 176.300 0.313 0.000 1.201 68 D CA -0.096 54.131 54.000 0.378 0.000 1.028 68 D CB 0.344 41.272 40.800 0.213 0.000 1.095 68 D HN 0.692 nan 8.370 nan 0.000 0.539 69 T N -3.987 110.736 114.554 0.282 0.000 3.077 69 T HA -0.104 4.247 4.350 0.000 0.000 0.269 69 T C 0.598 175.423 174.700 0.209 0.000 1.146 69 T CA 0.707 62.956 62.100 0.247 0.000 1.091 69 T CB -0.267 68.739 68.868 0.230 0.000 0.892 69 T HN 0.364 nan 8.240 nan 0.000 0.533 70 D N 0.647 121.098 120.400 0.084 0.000 2.369 70 D HA 0.252 4.892 4.640 0.000 0.000 0.211 70 D C 1.604 177.676 176.300 -0.380 0.000 1.077 70 D CA 0.639 54.607 54.000 -0.053 0.000 0.842 70 D CB 0.392 41.168 40.800 -0.041 0.000 0.947 70 D HN 0.586 nan 8.370 nan 0.000 0.509 71 G N 0.942 109.499 108.800 -0.404 0.000 2.157 71 G HA2 -0.226 3.734 3.960 0.000 0.000 0.248 71 G HA3 -0.226 3.734 3.960 0.000 0.000 0.248 71 G C 0.253 175.011 174.900 -0.237 0.000 0.979 71 G CA -0.215 44.497 45.100 -0.646 0.000 0.650 71 G HN 0.206 nan 8.290 nan 0.000 0.529 72 L N 0.471 121.648 121.223 -0.076 0.000 2.399 72 L HA 0.621 4.962 4.340 0.000 0.000 0.266 72 L C 1.112 178.071 176.870 0.149 0.000 1.114 72 L CA -0.433 54.415 54.840 0.013 0.000 0.804 72 L CB 1.115 43.184 42.059 0.017 0.000 1.146 72 L HN 0.108 nan 8.230 nan 0.000 0.451 73 L N 3.017 124.320 121.223 0.133 0.000 2.343 73 L HA 0.487 4.827 4.340 0.000 0.000 0.275 73 L C -0.768 176.248 176.870 0.243 0.000 1.056 73 L CA -0.707 54.228 54.840 0.158 0.000 0.804 73 L CB 1.323 43.412 42.059 0.050 0.000 1.203 73 L HN 0.563 nan 8.230 nan 0.000 0.440 74 Y N -0.309 120.032 120.300 0.069 0.000 2.656 74 Y HA 0.727 5.277 4.550 0.000 0.000 0.334 74 Y C -0.358 175.592 175.900 0.084 0.000 1.179 74 Y CA -1.399 56.738 58.100 0.061 0.000 1.050 74 Y CB 1.044 39.538 38.460 0.057 0.000 1.308 74 Y HN 0.496 nan 8.280 nan 0.000 0.456 75 G N 0.927 109.799 108.800 0.121 0.000 2.338 75 G HA2 0.455 4.415 3.960 0.000 0.000 0.298 75 G HA3 0.455 4.415 3.960 0.000 0.000 0.298 75 G C -1.065 173.905 174.900 0.116 0.000 1.140 75 G CA -0.391 44.739 45.100 0.050 0.000 0.860 75 G HN 0.775 nan 8.290 nan 0.000 0.470 76 S N 0.943 116.678 115.700 0.058 0.000 2.501 76 S HA 0.300 4.770 4.470 0.000 0.000 0.301 76 S C 0.865 175.590 174.600 0.209 0.000 1.096 76 S CA -0.707 57.587 58.200 0.156 0.000 1.063 76 S CB 1.726 64.968 63.200 0.070 0.000 1.042 76 S HN 0.498 nan 8.310 nan 0.000 0.494 77 Q N 1.584 121.492 119.800 0.180 0.000 2.378 77 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 77 Q C 0.748 176.872 176.000 0.206 0.000 0.954 77 Q CA 0.691 56.597 55.803 0.171 0.000 0.901 77 Q CB -0.044 28.760 28.738 0.110 0.000 0.981 77 Q HN 0.870 nan 8.270 nan 0.000 0.483 78 T N -1.571 113.061 114.554 0.129 0.000 2.887 78 T HA 0.443 4.793 4.350 0.000 0.000 0.288 78 T C -2.722 171.794 174.700 -0.307 0.000 1.021 78 T CA -2.225 59.854 62.100 -0.035 0.000 1.000 78 T CB 2.751 71.596 68.868 -0.038 0.000 1.034 78 T HN -0.166 nan 8.240 nan 0.000 0.467 79 P HA 0.198 nan 4.420 nan 0.000 0.214 79 P C -0.642 176.456 177.300 -0.336 0.000 1.826 79 P CA -0.406 62.115 63.100 -0.964 0.000 0.977 79 P CB -0.716 30.024 31.700 -1.601 0.000 1.930 80 N N -0.105 118.494 118.700 -0.168 0.000 2.374 80 N HA -0.010 4.731 4.740 0.000 0.000 0.284 80 N C 1.319 176.806 175.510 -0.037 0.000 1.280 80 N CA -0.681 52.328 53.050 -0.069 0.000 0.963 80 N CB 0.021 38.489 38.487 -0.033 0.000 1.141 80 N HN 0.098 nan 8.380 nan 0.000 0.565 81 E N -1.212 118.960 120.200 -0.047 0.000 2.267 81 E HA -0.255 4.095 4.350 0.000 0.000 0.197 81 E C 0.617 177.134 176.600 -0.139 0.000 0.998 81 E CA 1.309 57.656 56.400 -0.088 0.000 0.830 81 E CB -0.438 29.209 29.700 -0.087 0.000 0.751 81 E HN 0.688 nan 8.360 nan 0.000 0.491 82 E N 0.597 120.745 120.200 -0.086 0.000 2.502 82 E HA -0.043 4.308 4.350 0.000 0.000 0.194 82 E C 1.344 177.811 176.600 -0.220 0.000 1.062 82 E CA 1.174 57.517 56.400 -0.096 0.000 0.867 82 E CB 0.312 30.060 29.700 0.081 0.000 0.888 82 E HN 0.499 nan 8.360 nan 0.000 0.510 83 T N -1.833 112.607 114.554 -0.190 0.000 3.069 83 T HA 0.202 4.552 4.350 0.000 0.000 0.252 83 T C 0.705 175.234 174.700 -0.284 0.000 1.053 83 T CA -0.254 61.776 62.100 -0.116 0.000 0.964 83 T CB 0.117 69.029 68.868 0.074 0.000 1.005 83 T HN -0.063 nan 8.240 nan 0.000 0.532 84 L N 2.152 123.063 121.223 -0.520 0.000 2.265 84 L HA 0.544 4.884 4.340 0.000 0.000 0.288 84 L C -1.003 175.427 176.870 -0.732 0.000 1.058 84 L CA -0.885 53.600 54.840 -0.591 0.000 0.809 84 L CB 0.702 42.486 42.059 -0.459 0.000 1.179 84 L HN 0.202 nan 8.230 nan 0.000 0.429 85 F N 3.354 123.203 119.950 -0.168 0.000 2.561 85 F HA 0.471 4.998 4.527 0.000 0.000 0.321 85 F C -0.126 175.667 175.800 -0.012 0.000 1.065 85 F CA -0.772 57.201 58.000 -0.045 0.000 0.934 85 F CB 1.586 40.605 39.000 0.032 0.000 1.215 85 F HN 0.134 nan 8.300 nan 0.000 0.471 86 L N 2.095 123.431 121.223 0.188 0.000 2.261 86 L HA 0.331 4.671 4.340 0.000 0.000 0.289 86 L C 0.005 176.938 176.870 0.105 0.000 1.059 86 L CA -0.283 54.623 54.840 0.110 0.000 0.816 86 L CB 0.851 42.952 42.059 0.069 0.000 1.191 86 L HN 0.648 nan 8.230 nan 0.000 0.431 87 E N 5.213 125.456 120.200 0.072 0.000 2.130 87 E HA 0.301 4.651 4.350 0.000 0.000 0.284 87 E C -0.837 175.695 176.600 -0.114 0.000 1.018 87 E CA -0.679 55.672 56.400 -0.082 0.000 0.817 87 E CB 0.679 30.443 29.700 0.107 0.000 1.078 87 E HN 0.439 nan 8.360 nan 0.000 0.396 88 R N 3.277 123.683 120.500 -0.157 0.000 2.795 88 R HA 0.368 4.708 4.340 0.000 0.000 0.275 88 R C -0.717 175.557 176.300 -0.044 0.000 0.981 88 R CA -1.156 54.901 56.100 -0.071 0.000 0.917 88 R CB 1.171 31.492 30.300 0.034 0.000 1.202 88 R HN 0.535 nan 8.270 nan 0.000 0.469 89 L N 1.272 122.484 121.223 -0.018 0.000 2.417 89 L HA 0.304 4.644 4.340 0.000 0.000 0.268 89 L C -0.315 176.604 176.870 0.082 0.000 1.158 89 L CA 0.405 55.255 54.840 0.018 0.000 0.819 89 L CB 0.559 42.620 42.059 0.003 0.000 1.112 89 L HN 0.577 nan 8.230 nan 0.000 0.458 90 E N 2.533 122.807 120.200 0.124 0.000 2.308 90 E HA 0.307 4.658 4.350 0.000 0.000 0.275 90 E C -0.765 175.959 176.600 0.206 0.000 0.890 90 E CA -0.302 56.202 56.400 0.173 0.000 0.754 90 E CB 1.179 30.997 29.700 0.198 0.000 1.207 90 E HN 0.601 nan 8.360 nan 0.000 0.426 91 E N 2.727 123.028 120.200 0.169 0.000 2.539 91 E HA -0.327 4.023 4.350 0.000 0.000 0.253 91 E C -0.657 176.025 176.600 0.137 0.000 1.145 91 E CA 0.807 57.306 56.400 0.165 0.000 0.738 91 E CB -1.501 28.351 29.700 0.252 0.000 1.308 91 E HN 0.793 nan 8.360 nan 0.000 0.409 92 N N -2.123 116.638 118.700 0.102 0.000 2.693 92 N HA -0.286 4.454 4.740 0.000 0.000 0.249 92 N C 0.308 175.878 175.510 0.099 0.000 1.119 92 N CA 1.696 54.790 53.050 0.073 0.000 0.717 92 N CB -0.818 37.696 38.487 0.046 0.000 1.071 92 N HN 0.663 nan 8.380 nan 0.000 0.555 93 H N -2.805 116.230 119.070 -0.058 0.000 1.801 93 H HA 0.232 4.788 4.556 0.000 0.000 0.144 93 H C -0.293 174.924 175.328 -0.185 0.000 1.031 93 H CA 0.158 56.092 56.048 -0.190 0.000 0.932 93 H CB 0.164 29.689 29.762 -0.396 0.000 0.732 93 H HN 0.125 nan 8.280 nan 0.000 0.326 94 Y N 1.139 121.414 120.300 -0.042 0.000 2.289 94 Y HA 0.353 4.903 4.550 0.000 0.000 0.332 94 Y C 0.267 176.150 175.900 -0.027 0.000 1.324 94 Y CA -0.250 57.805 58.100 -0.075 0.000 1.478 94 Y CB 0.344 38.818 38.460 0.022 0.000 1.378 94 Y HN 0.226 nan 8.280 nan 0.000 0.558 95 N N -0.399 118.433 118.700 0.221 0.000 2.362 95 N HA 0.434 5.174 4.740 0.000 0.000 0.298 95 N C -1.049 174.483 175.510 0.035 0.000 1.048 95 N CA -0.648 52.431 53.050 0.049 0.000 0.858 95 N CB 1.526 40.037 38.487 0.040 0.000 1.218 95 N HN 0.616 nan 8.380 nan 0.000 0.488 96 T N -1.380 113.091 114.554 -0.137 0.000 2.908 96 T HA 0.608 4.958 4.350 0.000 0.000 0.290 96 T C -1.130 173.344 174.700 -0.376 0.000 1.034 96 T CA -0.586 61.520 62.100 0.009 0.000 1.010 96 T CB 0.956 69.965 68.868 0.235 0.000 1.068 96 T HN 0.252 nan 8.240 nan 0.000 0.481 97 Y N 0.592 121.036 120.300 0.241 0.000 2.332 97 Y HA 0.570 5.120 4.550 0.000 0.000 0.326 97 Y C -0.216 175.788 175.900 0.174 0.000 0.978 97 Y CA -1.214 56.943 58.100 0.095 0.000 1.205 97 Y CB 1.186 39.514 38.460 -0.220 0.000 1.131 97 Y HN 0.591 nan 8.280 nan 0.000 0.462 98 I N 2.088 122.786 120.570 0.213 0.000 2.392 98 I HA 0.246 4.416 4.170 0.000 0.000 0.295 98 I C 0.360 176.608 176.117 0.217 0.000 0.985 98 I CA -0.826 60.493 61.300 0.031 0.000 1.221 98 I CB 1.693 39.552 38.000 -0.236 0.000 1.366 98 I HN 0.511 nan 8.210 nan 0.000 0.467 99 S N 5.656 121.493 115.700 0.230 0.000 2.515 99 S HA -0.015 4.455 4.470 0.000 0.000 0.285 99 S C 1.179 175.719 174.600 -0.100 0.000 1.265 99 S CA -0.051 58.188 58.200 0.065 0.000 1.079 99 S CB 0.391 63.735 63.200 0.239 0.000 0.877 99 S HN 0.755 nan 8.310 nan 0.000 0.493 100 K N 4.498 124.753 120.400 -0.241 0.000 2.025 100 K HA -0.117 4.203 4.320 0.000 0.000 0.207 100 K C 2.123 178.585 176.600 -0.230 0.000 1.049 100 K CA 1.490 57.657 56.287 -0.200 0.000 0.933 100 K CB -0.241 32.126 32.500 -0.222 0.000 0.714 100 K HN 0.739 nan 8.250 nan 0.000 0.438 101 K N -0.334 119.876 120.400 -0.315 0.000 2.103 101 K HA -0.163 4.157 4.320 0.000 0.000 0.207 101 K C 0.762 177.008 176.600 -0.589 0.000 1.048 101 K CA 1.416 57.435 56.287 -0.448 0.000 0.930 101 K CB 0.022 32.196 32.500 -0.543 0.000 0.716 101 K HN 0.353 nan 8.250 nan 0.000 0.444 102 H N -0.922 118.037 119.070 -0.186 0.000 2.469 102 H HA 0.249 4.806 4.556 0.000 0.000 0.286 102 H C 1.097 176.237 175.328 -0.313 0.000 1.106 102 H CA 0.376 56.224 56.048 -0.333 0.000 1.055 102 H CB 0.772 30.271 29.762 -0.438 0.000 1.618 102 H HN 0.276 nan 8.280 nan 0.000 0.559 103 A N 1.650 124.378 122.820 -0.155 0.000 1.917 103 A HA -0.210 4.110 4.320 0.000 0.000 0.219 103 A C 2.300 179.803 177.584 -0.135 0.000 1.182 103 A CA 1.759 53.716 52.037 -0.134 0.000 0.633 103 A CB -0.046 18.893 19.000 -0.101 0.000 0.819 103 A HN 0.411 nan 8.150 nan 0.000 0.448 104 E N 0.840 120.955 120.200 -0.141 0.000 2.338 104 E HA -0.170 4.181 4.350 0.000 0.000 0.197 104 E C 1.202 177.718 176.600 -0.139 0.000 1.007 104 E CA 1.413 57.746 56.400 -0.111 0.000 0.849 104 E CB -0.397 29.240 29.700 -0.104 0.000 0.774 104 E HN 0.703 nan 8.360 nan 0.000 0.506 105 K N 0.169 120.409 120.400 -0.267 0.000 2.393 105 K HA 0.080 4.400 4.320 0.000 0.000 0.193 105 K C -0.233 176.289 176.600 -0.129 0.000 1.026 105 K CA 0.222 56.296 56.287 -0.356 0.000 1.064 105 K CB 0.079 31.948 32.500 -1.052 0.000 0.833 105 K HN -0.040 nan 8.250 nan 0.000 0.521 106 N N 0.280 118.915 118.700 -0.108 0.000 2.756 106 N HA -0.143 4.597 4.740 0.000 0.000 0.248 106 N C -1.704 173.850 175.510 0.074 0.000 1.062 106 N CA 0.641 53.633 53.050 -0.097 0.000 0.696 106 N CB -1.261 37.300 38.487 0.124 0.000 0.946 106 N HN 0.242 nan 8.380 nan 0.000 0.548 107 W N 0.758 121.944 121.300 -0.190 0.000 2.332 107 W HA 0.495 5.155 4.660 0.000 0.000 0.306 107 W C 0.282 176.728 176.519 -0.123 0.000 1.149 107 W CA -0.596 56.723 57.345 -0.042 0.000 1.271 107 W CB -0.312 29.162 29.460 0.024 0.000 1.243 107 W HN -0.010 nan 8.180 nan 0.000 0.459 108 F N 1.386 121.466 119.950 0.216 0.000 2.483 108 F HA 0.482 5.009 4.527 0.000 0.000 0.329 108 F C 0.378 176.271 175.800 0.154 0.000 1.064 108 F CA -1.414 56.682 58.000 0.160 0.000 0.986 108 F CB 0.573 39.609 39.000 0.061 0.000 1.218 108 F HN -0.281 nan 8.300 nan 0.000 0.484 109 V N 1.646 121.784 119.914 0.374 0.000 2.488 109 V HA 0.657 4.777 4.120 0.000 0.000 0.277 109 V C 0.341 176.694 176.094 0.431 0.000 1.046 109 V CA 0.031 62.459 62.300 0.214 0.000 0.986 109 V CB 0.430 32.185 31.823 -0.114 0.000 0.989 109 V HN 0.899 nan 8.190 nan 0.000 0.475 110 G N 4.534 113.521 108.800 0.312 0.000 2.698 110 G HA2 0.671 4.631 3.960 0.000 0.000 0.293 110 G HA3 0.671 4.631 3.960 0.000 0.000 0.293 110 G C -1.728 173.231 174.900 0.098 0.000 1.437 110 G CA -0.718 44.520 45.100 0.231 0.000 0.852 110 G HN 0.558 nan 8.290 nan 0.000 0.499 111 L N 0.337 121.520 121.223 -0.065 0.000 2.341 111 L HA 0.567 4.907 4.340 0.000 0.000 0.267 111 L C 0.349 177.100 176.870 -0.198 0.000 1.009 111 L CA -1.070 53.696 54.840 -0.123 0.000 0.819 111 L CB 2.441 44.410 42.059 -0.150 0.000 1.323 111 L HN 0.415 nan 8.230 nan 0.000 0.425 112 K N 0.521 120.808 120.400 -0.187 0.000 2.117 112 K HA 0.266 4.586 4.320 0.000 0.000 0.240 112 K C 0.580 177.068 176.600 -0.186 0.000 1.031 112 K CA -0.645 55.540 56.287 -0.171 0.000 0.909 112 K CB 0.892 33.311 32.500 -0.134 0.000 1.097 112 K HN 0.414 nan 8.250 nan 0.000 0.492 113 K N 0.843 121.171 120.400 -0.119 0.000 2.280 113 K HA -0.150 4.170 4.320 0.000 0.000 0.202 113 K C 1.181 177.790 176.600 0.015 0.000 1.047 113 K CA 1.634 57.894 56.287 -0.045 0.000 0.942 113 K CB -0.214 32.262 32.500 -0.040 0.000 0.739 113 K HN 0.497 nan 8.250 nan 0.000 0.457 114 N N -0.376 118.269 118.700 -0.092 0.000 2.398 114 N HA 0.025 4.765 4.740 0.000 0.000 0.188 114 N C 0.951 176.268 175.510 -0.322 0.000 1.122 114 N CA 0.739 53.736 53.050 -0.089 0.000 0.866 114 N CB 0.598 39.047 38.487 -0.063 0.000 0.970 114 N HN 0.195 nan 8.380 nan 0.000 0.462 115 G N -0.587 107.767 108.800 -0.744 0.000 2.176 115 G HA2 -0.311 3.649 3.960 0.000 0.000 0.253 115 G HA3 -0.311 3.649 3.960 0.000 0.000 0.253 115 G C 0.131 174.804 174.900 -0.377 0.000 0.979 115 G CA 0.398 44.883 45.100 -1.025 0.000 0.641 115 G HN 0.879 nan 8.290 nan 0.000 0.530 116 S N -0.186 115.372 115.700 -0.236 0.000 2.584 116 S HA 0.670 5.140 4.470 0.000 0.000 0.273 116 S C 0.579 175.118 174.600 -0.102 0.000 1.311 116 S CA -0.152 57.974 58.200 -0.123 0.000 1.034 116 S CB 2.180 65.327 63.200 -0.089 0.000 0.939 116 S HN 1.099 nan 8.310 nan 0.000 0.513 117 V N 2.809 122.691 119.914 -0.053 0.000 2.673 117 V HA 0.137 4.257 4.120 0.000 0.000 0.303 117 V C 0.717 176.781 176.094 -0.050 0.000 1.046 117 V CA 0.144 62.426 62.300 -0.029 0.000 1.126 117 V CB 0.340 32.160 31.823 -0.005 0.000 0.934 117 V HN 0.939 nan 8.190 nan 0.000 0.487 118 K N 5.636 126.008 120.400 -0.048 0.000 2.281 118 K HA 0.354 4.674 4.320 0.000 0.000 0.272 118 K C 0.174 176.728 176.600 -0.077 0.000 1.048 118 K CA -0.612 55.632 56.287 -0.072 0.000 0.898 118 K CB 0.468 32.915 32.500 -0.087 0.000 1.128 118 K HN 0.611 nan 8.250 nan 0.000 0.460 119 R N 2.345 122.775 120.500 -0.116 0.000 2.638 119 R HA -0.079 4.261 4.340 0.000 0.000 0.268 119 R C 1.418 177.538 176.300 -0.299 0.000 1.006 119 R CA 0.534 56.514 56.100 -0.201 0.000 1.088 119 R CB 0.252 30.415 30.300 -0.229 0.000 0.950 119 R HN 0.989 nan 8.270 nan 0.000 0.419 120 G N 4.415 112.929 108.800 -0.476 0.000 2.649 120 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 120 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 120 G C -0.956 173.452 174.900 -0.820 0.000 1.189 120 G CA 0.704 45.390 45.100 -0.690 0.000 0.777 120 G HN 0.517 nan 8.290 nan 0.000 0.602 121 P HA -0.048 nan 4.420 nan 0.000 0.221 121 P C 1.711 178.977 177.300 -0.057 0.000 1.145 121 P CA 0.848 63.761 63.100 -0.310 0.000 0.795 121 P CB 0.121 31.677 31.700 -0.241 0.000 0.775 122 R N -1.144 119.288 120.500 -0.113 0.000 2.300 122 R HA 0.149 4.489 4.340 0.000 0.000 0.199 122 R C 1.074 177.375 176.300 0.001 0.000 0.920 122 R CA 0.546 56.633 56.100 -0.022 0.000 1.046 122 R CB -1.088 29.173 30.300 -0.065 0.000 0.984 122 R HN 0.301 nan 8.270 nan 0.000 0.493 123 T N -0.344 114.217 114.554 0.012 0.000 2.927 123 T HA 0.541 4.891 4.350 0.000 0.000 0.281 123 T C -0.221 174.568 174.700 0.148 0.000 0.998 123 T CA -0.571 61.518 62.100 -0.018 0.000 1.019 123 T CB 1.512 70.445 68.868 0.109 0.000 1.061 123 T HN 0.504 nan 8.240 nan 0.000 0.518 124 H N -2.548 116.524 119.070 0.003 0.000 2.951 124 H HA 0.382 4.939 4.556 0.000 0.000 0.292 124 H C -1.904 173.285 175.328 -0.233 0.000 1.412 124 H CA -1.232 54.857 56.048 0.069 0.000 1.206 124 H CB -0.545 29.299 29.762 0.136 0.000 1.862 124 H HN 0.566 nan 8.280 nan 0.000 0.502 125 Y N 0.929 121.331 120.300 0.171 0.000 2.805 125 Y HA 0.277 4.827 4.550 0.000 0.000 0.337 125 Y C 2.015 177.953 175.900 0.063 0.000 1.252 125 Y CA 2.581 60.686 58.100 0.007 0.000 1.515 125 Y CB 0.412 38.978 38.460 0.177 0.000 1.305 125 Y HN 1.195 nan 8.280 nan 0.000 0.600 126 G N 1.167 110.049 108.800 0.137 0.000 2.258 126 G HA2 -0.230 3.730 3.960 0.000 0.000 0.233 126 G HA3 -0.230 3.730 3.960 0.000 0.000 0.233 126 G C 0.206 175.073 174.900 -0.054 0.000 1.006 126 G CA -0.078 45.068 45.100 0.076 0.000 0.620 126 G HN 0.555 nan 8.290 nan 0.000 0.511 127 Q N 0.010 119.682 119.800 -0.214 0.000 2.382 127 Q HA 0.496 4.836 4.340 0.000 0.000 0.229 127 Q C 0.954 176.780 176.000 -0.291 0.000 1.006 127 Q CA -0.307 55.318 55.803 -0.297 0.000 0.916 127 Q CB 0.607 29.060 28.738 -0.475 0.000 1.235 127 Q HN 0.089 nan 8.270 nan 0.000 0.512 128 K N 0.381 120.613 120.400 -0.281 0.000 2.323 128 K HA 0.074 4.394 4.320 0.000 0.000 0.197 128 K C 1.649 178.004 176.600 -0.408 0.000 1.043 128 K CA 0.703 56.792 56.287 -0.330 0.000 0.997 128 K CB -0.034 32.308 32.500 -0.264 0.000 0.807 128 K HN 0.637 nan 8.250 nan 0.000 0.497 129 A N 2.072 124.675 122.820 -0.362 0.000 2.019 129 A HA -0.109 4.211 4.320 0.000 0.000 0.219 129 A C 1.998 179.333 177.584 -0.415 0.000 1.164 129 A CA 1.207 53.020 52.037 -0.373 0.000 0.644 129 A CB -0.738 18.098 19.000 -0.273 0.000 0.805 129 A HN 0.435 nan 8.150 nan 0.000 0.449 130 I N -3.283 117.053 120.570 -0.390 0.000 3.793 130 I HA 0.291 4.461 4.170 0.000 0.000 0.315 130 I C -0.207 175.748 176.117 -0.269 0.000 1.275 130 I CA -0.159 60.982 61.300 -0.264 0.000 1.214 130 I CB -0.086 37.630 38.000 -0.473 0.000 1.018 130 I HN -0.015 nan 8.210 nan 0.000 0.439 131 L N 1.885 122.799 121.223 -0.515 0.000 2.278 131 L HA 0.339 4.679 4.340 0.000 0.000 0.287 131 L C -1.171 175.340 176.870 -0.598 0.000 1.072 131 L CA -0.154 54.383 54.840 -0.506 0.000 0.819 131 L CB 0.243 41.801 42.059 -0.834 0.000 1.176 131 L HN 0.188 nan 8.230 nan 0.000 0.435 132 W N 4.402 125.708 121.300 0.009 0.000 2.689 132 W HA 0.616 5.276 4.660 0.000 0.000 0.340 132 W C -0.835 175.842 176.519 0.264 0.000 1.060 132 W CA -0.631 56.796 57.345 0.137 0.000 1.218 132 W CB 1.686 31.281 29.460 0.226 0.000 1.410 132 W HN 0.132 nan 8.180 nan 0.000 0.528 133 L N 5.657 127.207 121.223 0.544 0.000 2.372 133 L HA 0.570 4.910 4.340 0.000 0.000 0.274 133 L C -2.386 174.709 176.870 0.374 0.000 0.988 133 L CA -2.606 52.469 54.840 0.393 0.000 0.833 133 L CB 1.546 43.830 42.059 0.375 0.000 1.236 133 L HN 0.082 nan 8.230 nan 0.000 0.410 134 P HA 0.260 nan 4.420 nan 0.000 0.276 134 P C -1.235 176.188 177.300 0.206 0.000 1.235 134 P CA -0.099 63.154 63.100 0.255 0.000 0.772 134 P CB 1.011 32.834 31.700 0.207 0.000 0.871 135 L N 5.273 126.636 121.223 0.234 0.000 2.354 135 L HA 0.528 4.868 4.340 0.000 0.000 0.269 135 L C -2.159 174.792 176.870 0.136 0.000 1.005 135 L CA -2.872 52.075 54.840 0.178 0.000 0.819 135 L CB 2.596 44.794 42.059 0.232 0.000 1.311 135 L HN 0.187 nan 8.230 nan 0.000 0.423 136 P HA 0.066 nan 4.420 nan 0.000 0.271 136 P C -0.248 177.067 177.300 0.026 0.000 1.218 136 P CA -0.183 62.948 63.100 0.051 0.000 0.780 136 P CB 1.162 32.882 31.700 0.032 0.000 0.901 137 V N 0.000 119.918 119.914 0.006 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 137 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556