REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3crg_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN ANCLFLERLE ENHYNTYISK DATA SEQUENCE AHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.041 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.017 39.000 0.029 0.000 1.145 2 N N 3.244 121.952 118.700 0.013 0.000 2.411 2 N HA 0.442 5.183 4.740 0.001 0.000 0.259 2 N C -0.542 174.889 175.510 -0.132 0.000 1.103 2 N CA 0.111 53.142 53.050 -0.033 0.000 0.954 2 N CB 1.532 40.034 38.487 0.024 0.000 1.085 2 N HN 0.299 nan 8.380 nan 0.000 0.485 3 L N 3.770 124.881 121.223 -0.188 0.000 2.334 3 L HA 0.536 4.876 4.340 0.001 0.000 0.275 3 L C -1.868 174.939 176.870 -0.104 0.000 1.036 3 L CA -1.854 52.867 54.840 -0.199 0.000 0.807 3 L CB 1.402 43.295 42.059 -0.276 0.000 1.231 3 L HN 0.242 nan 8.230 nan 0.000 0.438 4 P HA 0.285 nan 4.420 nan 0.000 0.276 4 P C -2.593 174.664 177.300 -0.072 0.000 1.244 4 P CA -1.190 61.874 63.100 -0.061 0.000 0.801 4 P CB 0.035 31.708 31.700 -0.044 0.000 1.006 5 P HA 0.403 nan 4.420 nan 0.000 0.277 5 P C 0.161 177.404 177.300 -0.095 0.000 1.271 5 P CA 0.312 63.369 63.100 -0.072 0.000 0.795 5 P CB 0.269 31.939 31.700 -0.050 0.000 1.101 6 G N 0.295 109.028 108.800 -0.111 0.000 2.592 6 G HA2 0.086 4.046 3.960 0.001 0.000 0.684 6 G HA3 0.086 4.046 3.960 0.001 0.000 0.684 6 G C -1.089 173.655 174.900 -0.260 0.000 1.291 6 G CA -0.212 44.804 45.100 -0.139 0.000 0.891 6 G HN 1.053 nan 8.290 nan 0.000 0.544 7 N N -2.827 115.698 118.700 -0.291 0.000 3.278 7 N HA 0.699 5.440 4.740 0.001 0.000 0.307 7 N C -0.292 174.960 175.510 -0.430 0.000 1.551 7 N CA -0.879 51.888 53.050 -0.472 0.000 0.794 7 N CB 0.572 38.928 38.487 -0.218 0.000 1.770 7 N HN 0.532 nan 8.380 nan 0.000 0.612 8 Y N -0.909 119.416 120.300 0.042 0.000 2.636 8 Y HA 0.466 5.017 4.550 0.001 0.000 0.260 8 Y C 1.144 177.067 175.900 0.039 0.000 1.177 8 Y CA -0.639 57.490 58.100 0.048 0.000 1.209 8 Y CB 0.118 38.616 38.460 0.063 0.000 1.166 8 Y HN 0.436 nan 8.280 nan 0.000 0.531 9 K N 1.009 121.477 120.400 0.112 0.000 2.063 9 K HA -0.093 4.228 4.320 0.001 0.000 0.208 9 K C 0.403 177.046 176.600 0.072 0.000 1.048 9 K CA 1.304 57.640 56.287 0.081 0.000 0.928 9 K CB 0.079 32.603 32.500 0.040 0.000 0.713 9 K HN 0.234 nan 8.250 nan 0.000 0.442 10 K N 0.519 120.957 120.400 0.064 0.000 2.295 10 K HA 0.314 4.635 4.320 0.001 0.000 0.239 10 K C -2.628 174.007 176.600 0.059 0.000 0.991 10 K CA -2.327 53.989 56.287 0.048 0.000 0.845 10 K CB 1.417 33.934 32.500 0.027 0.000 1.197 10 K HN -0.149 nan 8.250 nan 0.000 0.441 11 P HA 0.124 nan 4.420 nan 0.000 0.272 11 P C -1.033 176.287 177.300 0.034 0.000 1.240 11 P CA -0.182 62.935 63.100 0.029 0.000 0.791 11 P CB 0.752 32.453 31.700 0.001 0.000 0.978 12 K N 0.704 121.126 120.400 0.037 0.000 2.509 12 K HA 0.555 4.876 4.320 0.001 0.000 0.266 12 K C -0.480 176.150 176.600 0.051 0.000 0.987 12 K CA -0.875 55.444 56.287 0.053 0.000 0.868 12 K CB 1.551 34.104 32.500 0.088 0.000 1.421 12 K HN 0.413 nan 8.250 nan 0.000 0.444 13 L N 1.794 123.072 121.223 0.092 0.000 2.325 13 L HA 0.519 4.860 4.340 0.001 0.000 0.278 13 L C -0.238 176.797 176.870 0.275 0.000 1.023 13 L CA -0.978 53.958 54.840 0.161 0.000 0.811 13 L CB 0.947 43.096 42.059 0.151 0.000 1.249 13 L HN 0.276 nan 8.230 nan 0.000 0.431 14 L N 3.615 125.017 121.223 0.298 0.000 2.283 14 L HA 0.317 4.658 4.340 0.001 0.000 0.281 14 L C -0.838 176.361 176.870 0.548 0.000 1.033 14 L CA -0.509 54.530 54.840 0.331 0.000 0.848 14 L CB 0.694 42.757 42.059 0.007 0.000 1.226 14 L HN 0.463 nan 8.230 nan 0.000 0.429 15 Y N 3.647 124.179 120.300 0.386 0.000 2.365 15 Y HA 0.225 4.776 4.550 0.001 0.000 0.340 15 Y C 0.036 175.962 175.900 0.043 0.000 1.016 15 Y CA -0.364 57.806 58.100 0.117 0.000 1.196 15 Y CB 1.091 39.565 38.460 0.022 0.000 1.167 15 Y HN 0.577 nan 8.280 nan 0.000 0.509 16 C N 6.773 125.647 119.300 -0.710 0.000 2.325 16 C HA 0.264 4.725 4.460 0.001 0.000 0.347 16 C C 1.512 175.896 174.990 -1.010 0.000 1.263 16 C CA 0.216 58.662 59.018 -0.953 0.000 1.806 16 C CB -1.024 26.223 27.740 -0.823 0.000 2.405 16 C HN 1.054 nan 8.230 nan 0.000 0.537 17 S N 4.114 119.420 115.700 -0.657 0.000 2.507 17 S HA -0.148 4.322 4.470 0.001 0.000 0.235 17 S C 1.572 175.969 174.600 -0.339 0.000 0.988 17 S CA 1.357 59.330 58.200 -0.378 0.000 0.944 17 S CB -0.423 62.698 63.200 -0.132 0.000 0.762 17 S HN 0.883 nan 8.310 nan 0.000 0.526 18 N N 2.603 121.068 118.700 -0.391 0.000 2.058 18 N HA 0.000 4.741 4.740 0.001 0.000 0.191 18 N C 1.567 176.955 175.510 -0.203 0.000 1.037 18 N CA 1.935 54.822 53.050 -0.272 0.000 0.848 18 N CB -0.827 37.495 38.487 -0.275 0.000 1.021 18 N HN 0.501 nan 8.380 nan 0.000 0.422 19 G N -2.850 105.827 108.800 -0.205 0.000 3.228 19 G HA2 0.351 4.311 3.960 0.001 0.000 0.245 19 G HA3 0.351 4.311 3.960 0.001 0.000 0.245 19 G C 0.558 175.192 174.900 -0.443 0.000 1.051 19 G CA 0.240 45.241 45.100 -0.166 0.000 0.809 19 G HN 0.624 nan 8.290 nan 0.000 0.531 20 G N 0.134 108.604 108.800 -0.550 0.000 2.182 20 G HA2 -0.224 3.737 3.960 0.001 0.000 0.248 20 G HA3 -0.224 3.737 3.960 0.001 0.000 0.248 20 G C -0.110 174.344 174.900 -0.743 0.000 1.042 20 G CA 0.196 44.902 45.100 -0.656 0.000 0.775 20 G HN 0.736 nan 8.290 nan 0.000 0.501 21 H N -1.314 117.424 119.070 -0.554 0.000 2.502 21 H HA 0.685 5.242 4.556 0.001 0.000 0.338 21 H C -0.049 175.021 175.328 -0.430 0.000 1.155 21 H CA -0.663 55.163 56.048 -0.371 0.000 1.237 21 H CB 0.839 30.502 29.762 -0.164 0.000 1.534 21 H HN 0.122 nan 8.280 nan 0.000 0.523 22 F N 1.326 121.402 119.950 0.210 0.000 2.394 22 F HA 0.161 4.688 4.527 0.001 0.000 0.340 22 F C 0.149 176.045 175.800 0.160 0.000 1.105 22 F CA -0.875 57.245 58.000 0.201 0.000 1.124 22 F CB 0.607 39.713 39.000 0.176 0.000 1.145 22 F HN 0.286 nan 8.300 nan 0.000 0.505 23 L N 4.314 125.720 121.223 0.305 0.000 2.453 23 L HA 0.294 4.634 4.340 0.001 0.000 0.272 23 L C -0.091 176.854 176.870 0.124 0.000 1.182 23 L CA 0.259 55.194 54.840 0.159 0.000 0.858 23 L CB 0.233 42.303 42.059 0.019 0.000 1.120 23 L HN 0.721 nan 8.230 nan 0.000 0.474 24 R N 5.192 125.740 120.500 0.080 0.000 2.575 24 R HA 0.585 4.926 4.340 0.001 0.000 0.293 24 R C -1.568 174.751 176.300 0.031 0.000 0.983 24 R CA -0.618 55.529 56.100 0.079 0.000 0.887 24 R CB 1.074 31.439 30.300 0.109 0.000 1.184 24 R HN 0.739 nan 8.270 nan 0.000 0.445 25 I N 6.405 126.994 120.570 0.031 0.000 2.359 25 I HA 0.234 4.404 4.170 0.001 0.000 0.284 25 I C -0.088 176.002 176.117 -0.046 0.000 1.018 25 I CA -0.655 60.641 61.300 -0.008 0.000 1.173 25 I CB 1.338 39.326 38.000 -0.020 0.000 1.326 25 I HN 0.457 nan 8.210 nan 0.000 0.462 26 L N 7.791 128.950 121.223 -0.107 0.000 2.464 26 L HA 0.202 4.543 4.340 0.001 0.000 0.264 26 L C -1.238 175.487 176.870 -0.243 0.000 1.199 26 L CA -1.290 53.388 54.840 -0.271 0.000 0.818 26 L CB 0.403 42.355 42.059 -0.178 0.000 1.102 26 L HN 0.326 nan 8.230 nan 0.000 0.473 27 P HA -0.176 nan 4.420 nan 0.000 0.218 27 P C 0.568 177.823 177.300 -0.075 0.000 1.148 27 P CA 1.087 64.090 63.100 -0.161 0.000 0.822 27 P CB 0.004 31.617 31.700 -0.144 0.000 0.784 28 D N -1.770 118.585 120.400 -0.076 0.000 2.349 28 D HA 0.049 4.689 4.640 0.001 0.000 0.224 28 D C 1.442 177.740 176.300 -0.003 0.000 1.029 28 D CA 0.702 54.683 54.000 -0.031 0.000 0.879 28 D CB -0.916 39.865 40.800 -0.032 0.000 0.906 28 D HN 0.245 nan 8.370 nan 0.000 0.528 29 G N 0.092 108.892 108.800 0.000 0.000 2.195 29 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 29 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 29 G C 0.532 175.474 174.900 0.068 0.000 0.984 29 G CA 0.481 45.614 45.100 0.056 0.000 0.633 29 G HN 0.765 nan 8.290 nan 0.000 0.525 30 T N -1.292 113.276 114.554 0.023 0.000 2.868 30 T HA 0.657 5.007 4.350 0.001 0.000 0.292 30 T C 0.024 174.732 174.700 0.012 0.000 1.028 30 T CA -0.085 62.031 62.100 0.025 0.000 1.059 30 T CB 2.673 71.540 68.868 -0.001 0.000 0.991 30 T HN 0.909 nan 8.240 nan 0.000 0.531 31 V N 2.905 122.829 119.914 0.016 0.000 2.656 31 V HA 0.670 4.790 4.120 0.001 0.000 0.307 31 V C -0.671 175.415 176.094 -0.012 0.000 1.051 31 V CA -0.687 61.613 62.300 -0.000 0.000 0.893 31 V CB 1.696 33.519 31.823 0.000 0.000 0.999 31 V HN 1.258 nan 8.190 nan 0.000 0.426 32 D N 2.555 122.946 120.400 -0.015 0.000 3.309 32 D HA 0.620 5.260 4.640 0.001 0.000 0.335 32 D C -0.258 176.028 176.300 -0.023 0.000 1.393 32 D CA -0.103 53.875 54.000 -0.037 0.000 0.963 32 D CB 1.411 42.181 40.800 -0.050 0.000 1.431 32 D HN 0.793 nan 8.370 nan 0.000 0.583 33 G N -1.699 107.056 108.800 -0.076 0.000 2.563 33 G HA2 0.559 4.520 3.960 0.001 0.000 0.302 33 G HA3 0.559 4.520 3.960 0.001 0.000 0.302 33 G C -1.419 173.501 174.900 0.033 0.000 1.301 33 G CA -0.470 44.616 45.100 -0.024 0.000 0.965 33 G HN 0.546 nan 8.290 nan 0.000 0.480 34 T N -0.651 114.043 114.554 0.233 0.000 2.916 34 T HA 0.421 4.771 4.350 0.001 0.000 0.305 34 T C 0.622 175.556 174.700 0.390 0.000 1.119 34 T CA -0.692 61.589 62.100 0.302 0.000 1.008 34 T CB 1.572 70.574 68.868 0.223 0.000 1.129 34 T HN 0.383 nan 8.240 nan 0.000 0.480 35 R N 1.365 122.049 120.500 0.306 0.000 2.310 35 R HA 0.108 4.448 4.340 0.001 0.000 0.202 35 R C -0.220 176.277 176.300 0.330 0.000 0.933 35 R CA -0.080 56.154 56.100 0.223 0.000 1.054 35 R CB 0.081 30.412 30.300 0.052 0.000 0.985 35 R HN 0.532 nan 8.270 nan 0.000 0.489 36 D N 1.277 121.842 120.400 0.274 0.000 2.352 36 D HA 0.035 4.675 4.640 0.001 0.000 0.245 36 D C 0.881 177.257 176.300 0.126 0.000 1.224 36 D CA 0.026 54.133 54.000 0.180 0.000 0.879 36 D CB 0.648 41.518 40.800 0.117 0.000 1.057 36 D HN -0.133 nan 8.370 nan 0.000 0.491 37 R N 1.772 122.302 120.500 0.050 0.000 2.237 37 R HA -0.074 4.267 4.340 0.001 0.000 0.219 37 R C 1.571 177.770 176.300 -0.167 0.000 1.080 37 R CA 1.016 56.989 56.100 -0.213 0.000 0.995 37 R CB 0.065 30.251 30.300 -0.190 0.000 0.875 37 R HN 0.486 nan 8.270 nan 0.000 0.462 38 S N -0.231 115.427 115.700 -0.069 0.000 2.558 38 S HA -0.033 4.437 4.470 0.001 0.000 0.217 38 S C 0.583 175.146 174.600 -0.062 0.000 0.975 38 S CA -0.331 57.831 58.200 -0.064 0.000 0.912 38 S CB 0.075 63.255 63.200 -0.032 0.000 0.776 38 S HN 0.116 nan 8.310 nan 0.000 0.526 39 D N 1.729 122.104 120.400 -0.042 0.000 2.493 39 D HA -0.015 4.625 4.640 0.001 0.000 0.240 39 D C 0.381 176.622 176.300 -0.099 0.000 1.142 39 D CA 0.259 54.246 54.000 -0.022 0.000 0.872 39 D CB 0.724 41.556 40.800 0.052 0.000 1.173 39 D HN 0.199 nan 8.370 nan 0.000 0.467 40 Q N 2.265 121.946 119.800 -0.197 0.000 2.403 40 Q HA -0.034 4.307 4.340 0.001 0.000 0.203 40 Q C 0.369 176.089 176.000 -0.466 0.000 0.932 40 Q CA 0.527 56.132 55.803 -0.331 0.000 0.945 40 Q CB 0.022 28.535 28.738 -0.376 0.000 1.045 40 Q HN 0.593 nan 8.270 nan 0.000 0.511 41 H N -0.628 118.431 119.070 -0.018 0.000 2.542 41 H HA 0.189 4.746 4.556 0.001 0.000 0.283 41 H C 1.532 176.853 175.328 -0.012 0.000 1.059 41 H CA -0.035 56.003 56.048 -0.017 0.000 1.162 41 H CB 0.339 30.098 29.762 -0.006 0.000 1.539 41 H HN 0.192 nan 8.280 nan 0.000 0.543 42 I N -2.214 118.378 120.570 0.035 0.000 3.968 42 I HA 0.194 4.364 4.170 0.001 0.000 0.328 42 I C -0.306 175.809 176.117 -0.003 0.000 1.290 42 I CA -0.285 61.040 61.300 0.043 0.000 1.163 42 I CB 0.287 38.321 38.000 0.055 0.000 1.024 42 I HN -0.110 nan 8.210 nan 0.000 0.413 43 Q N 2.955 122.731 119.800 -0.040 0.000 2.293 43 Q HA 0.613 4.953 4.340 0.001 0.000 0.263 43 Q C -0.994 174.982 176.000 -0.039 0.000 1.002 43 Q CA 0.631 56.405 55.803 -0.047 0.000 0.910 43 Q CB 1.447 30.146 28.738 -0.066 0.000 1.185 43 Q HN 0.436 nan 8.270 nan 0.000 0.401 44 L N 2.063 123.267 121.223 -0.031 0.000 2.385 44 L HA 0.467 4.807 4.340 0.001 0.000 0.273 44 L C -0.567 176.288 176.870 -0.025 0.000 0.990 44 L CA -1.211 53.602 54.840 -0.046 0.000 0.821 44 L CB 2.009 44.029 42.059 -0.065 0.000 1.279 44 L HN 0.404 nan 8.230 nan 0.000 0.412 45 Q N 2.825 122.603 119.800 -0.036 0.000 2.340 45 Q HA 0.556 4.897 4.340 0.001 0.000 0.259 45 Q C -1.371 174.638 176.000 0.014 0.000 0.964 45 Q CA -0.266 55.537 55.803 0.000 0.000 0.900 45 Q CB 1.363 30.092 28.738 -0.014 0.000 1.228 45 Q HN 0.447 nan 8.270 nan 0.000 0.449 46 L N 2.392 123.645 121.223 0.050 0.000 2.379 46 L HA 0.724 5.064 4.340 0.001 0.000 0.269 46 L C -0.190 176.619 176.870 -0.103 0.000 1.084 46 L CA 0.119 54.954 54.840 -0.009 0.000 0.802 46 L CB 1.786 43.868 42.059 0.039 0.000 1.175 46 L HN 0.874 nan 8.230 nan 0.000 0.448 47 S N 0.337 115.901 115.700 -0.228 0.000 2.550 47 S HA 0.921 5.391 4.470 0.001 0.000 0.270 47 S C -0.872 173.525 174.600 -0.338 0.000 1.145 47 S CA -0.735 57.328 58.200 -0.230 0.000 0.852 47 S CB 1.491 64.725 63.200 0.058 0.000 1.119 47 S HN 0.783 nan 8.310 nan 0.000 0.465 48 A N 0.611 123.264 122.820 -0.278 0.000 2.279 48 A HA 0.829 5.149 4.320 0.001 0.000 0.303 48 A C 0.469 178.056 177.584 0.006 0.000 1.108 48 A CA -0.269 51.676 52.037 -0.154 0.000 0.830 48 A CB 1.022 20.033 19.000 0.019 0.000 1.106 48 A HN 0.967 nan 8.150 nan 0.000 0.493 49 E N 0.406 120.583 120.200 -0.038 0.000 3.592 49 E HA 0.363 4.714 4.350 0.001 0.000 0.326 49 E C 0.455 177.068 176.600 0.021 0.000 0.745 49 E CA 0.462 56.865 56.400 0.006 0.000 1.407 49 E CB 0.074 29.698 29.700 -0.126 0.000 2.564 49 E HN 0.577 nan 8.360 nan 0.000 0.527 50 S N -0.022 115.682 115.700 0.006 0.000 2.634 50 S HA 0.287 4.757 4.470 0.001 0.000 0.261 50 S C -0.396 174.257 174.600 0.088 0.000 1.271 50 S CA -0.568 57.660 58.200 0.047 0.000 0.985 50 S CB 0.986 64.208 63.200 0.037 0.000 0.968 50 S HN 0.297 nan 8.310 nan 0.000 0.568 51 V N 1.813 121.811 119.914 0.139 0.000 2.584 51 V HA 0.299 4.420 4.120 0.001 0.000 0.303 51 V C 1.510 177.738 176.094 0.223 0.000 1.035 51 V CA 1.396 63.815 62.300 0.198 0.000 1.172 51 V CB -0.492 31.497 31.823 0.277 0.000 0.896 51 V HN 1.262 nan 8.190 nan 0.000 0.486 52 G N 3.717 112.586 108.800 0.115 0.000 2.179 52 G HA2 -0.217 3.743 3.960 0.001 0.000 0.260 52 G HA3 -0.217 3.743 3.960 0.001 0.000 0.260 52 G C -0.014 174.922 174.900 0.060 0.000 0.977 52 G CA 0.260 45.376 45.100 0.027 0.000 0.641 52 G HN 0.710 nan 8.290 nan 0.000 0.533 53 E N -0.148 120.079 120.200 0.044 0.000 2.183 53 E HA 0.602 4.952 4.350 0.001 0.000 0.271 53 E C 0.128 176.667 176.600 -0.103 0.000 0.919 53 E CA -0.455 55.924 56.400 -0.035 0.000 0.781 53 E CB 2.687 32.330 29.700 -0.096 0.000 1.140 53 E HN 0.777 nan 8.360 nan 0.000 0.402 54 V N -0.137 119.714 119.914 -0.105 0.000 3.040 54 V HA 0.567 4.688 4.120 0.001 0.000 0.312 54 V C -1.384 174.592 176.094 -0.198 0.000 1.115 54 V CA -0.900 61.304 62.300 -0.161 0.000 0.998 54 V CB 1.146 32.949 31.823 -0.034 0.000 1.042 54 V HN 0.540 nan 8.190 nan 0.000 0.433 55 Y N 1.650 121.961 120.300 0.019 0.000 2.420 55 Y HA 0.768 5.318 4.550 0.001 0.000 0.334 55 Y C 0.090 176.048 175.900 0.097 0.000 1.094 55 Y CA -1.004 57.168 58.100 0.121 0.000 1.126 55 Y CB 2.017 40.560 38.460 0.139 0.000 1.217 55 Y HN 0.576 nan 8.280 nan 0.000 0.462 56 I N 3.528 124.272 120.570 0.291 0.000 2.420 56 I HA 0.299 4.470 4.170 0.001 0.000 0.282 56 I C -0.634 175.500 176.117 0.029 0.000 1.019 56 I CA -0.636 60.690 61.300 0.044 0.000 1.130 56 I CB 1.177 39.074 38.000 -0.172 0.000 1.262 56 I HN 0.408 nan 8.210 nan 0.000 0.454 57 K N 4.416 124.771 120.400 -0.075 0.000 2.182 57 K HA 0.401 4.721 4.320 0.001 0.000 0.262 57 K C -0.074 176.391 176.600 -0.226 0.000 0.957 57 K CA -0.431 55.665 56.287 -0.319 0.000 0.842 57 K CB 1.720 33.888 32.500 -0.553 0.000 1.099 57 K HN 0.507 nan 8.250 nan 0.000 0.438 58 S N 2.444 118.010 115.700 -0.223 0.000 2.481 58 S HA -0.021 4.449 4.470 0.001 0.000 0.282 58 S C 1.288 175.814 174.600 -0.124 0.000 1.243 58 S CA 0.015 58.142 58.200 -0.122 0.000 1.078 58 S CB 0.501 63.661 63.200 -0.065 0.000 0.916 58 S HN 0.752 nan 8.310 nan 0.000 0.495 59 T N 2.215 116.716 114.554 -0.089 0.000 2.867 59 T HA -0.084 4.266 4.350 0.001 0.000 0.268 59 T C 1.449 176.110 174.700 -0.065 0.000 1.057 59 T CA 1.238 63.290 62.100 -0.080 0.000 1.136 59 T CB -0.350 68.481 68.868 -0.061 0.000 0.874 59 T HN 0.655 nan 8.240 nan 0.000 0.466 60 E N 1.925 122.093 120.200 -0.053 0.000 2.072 60 E HA -0.076 4.274 4.350 0.001 0.000 0.190 60 E C 2.272 178.872 176.600 0.001 0.000 0.982 60 E CA 1.885 58.261 56.400 -0.040 0.000 0.803 60 E CB -0.418 29.236 29.700 -0.077 0.000 0.755 60 E HN 0.765 nan 8.360 nan 0.000 0.453 61 T N -4.807 109.756 114.554 0.015 0.000 2.971 61 T HA 0.349 4.699 4.350 0.001 0.000 0.252 61 T C 1.555 176.231 174.700 -0.040 0.000 1.022 61 T CA 0.556 62.663 62.100 0.011 0.000 0.980 61 T CB 0.537 69.428 68.868 0.039 0.000 1.044 61 T HN 0.309 nan 8.240 nan 0.000 0.501 62 G N 1.387 110.127 108.800 -0.100 0.000 2.205 62 G HA2 -0.264 3.696 3.960 0.001 0.000 0.261 62 G HA3 -0.264 3.696 3.960 0.001 0.000 0.261 62 G C -0.029 174.718 174.900 -0.255 0.000 0.980 62 G CA 0.192 45.188 45.100 -0.173 0.000 0.632 62 G HN 0.707 nan 8.290 nan 0.000 0.533 63 Q N -0.630 119.073 119.800 -0.161 0.000 2.394 63 Q HA 0.521 4.861 4.340 0.001 0.000 0.248 63 Q C -0.514 175.344 176.000 -0.238 0.000 0.992 63 Q CA -0.013 55.728 55.803 -0.103 0.000 0.888 63 Q CB 0.601 29.327 28.738 -0.020 0.000 1.257 63 Q HN 0.440 nan 8.270 nan 0.000 0.462 64 Y N 0.512 120.797 120.300 -0.025 0.000 2.387 64 Y HA 0.265 4.816 4.550 0.001 0.000 0.336 64 Y C -0.055 175.818 175.900 -0.044 0.000 1.067 64 Y CA -0.947 57.144 58.100 -0.015 0.000 1.114 64 Y CB 0.947 39.411 38.460 0.006 0.000 1.208 64 Y HN 0.503 nan 8.280 nan 0.000 0.458 65 L N 3.082 124.374 121.223 0.116 0.000 2.456 65 L HA 0.543 4.883 4.340 0.001 0.000 0.272 65 L C -0.217 176.734 176.870 0.134 0.000 1.189 65 L CA 0.402 55.259 54.840 0.029 0.000 0.846 65 L CB -0.084 41.925 42.059 -0.083 0.000 1.111 65 L HN 0.748 nan 8.230 nan 0.000 0.475 66 A N 6.028 128.801 122.820 -0.077 0.000 2.594 66 A HA 0.742 5.062 4.320 0.001 0.000 0.291 66 A C -1.249 176.332 177.584 -0.005 0.000 1.105 66 A CA -0.676 51.270 52.037 -0.151 0.000 0.694 66 A CB 1.399 19.928 19.000 -0.785 0.000 1.291 66 A HN 0.769 nan 8.150 nan 0.000 0.410 67 M N 2.022 121.738 119.600 0.193 0.000 2.259 67 M HA 0.448 4.929 4.480 0.001 0.000 0.304 67 M C -1.233 175.339 176.300 0.454 0.000 1.019 67 M CA -0.587 54.924 55.300 0.352 0.000 0.922 67 M CB 1.484 34.337 32.600 0.422 0.000 1.600 67 M HN 0.960 nan 8.290 nan 0.000 0.433 68 D N 1.990 122.675 120.400 0.475 0.000 2.478 68 D HA 0.203 4.844 4.640 0.001 0.000 0.269 68 D C 1.015 177.468 176.300 0.256 0.000 1.232 68 D CA 0.022 54.247 54.000 0.376 0.000 1.059 68 D CB 0.240 41.136 40.800 0.161 0.000 1.104 68 D HN 0.697 nan 8.370 nan 0.000 0.566 69 T N -3.992 110.688 114.554 0.210 0.000 3.051 69 T HA -0.102 4.248 4.350 0.001 0.000 0.269 69 T C 0.692 175.477 174.700 0.142 0.000 1.127 69 T CA 0.753 62.948 62.100 0.159 0.000 1.107 69 T CB -0.274 68.699 68.868 0.175 0.000 0.898 69 T HN 0.333 nan 8.240 nan 0.000 0.517 70 D N 0.979 121.405 120.400 0.045 0.000 2.349 70 D HA 0.235 4.876 4.640 0.001 0.000 0.214 70 D C 1.607 177.692 176.300 -0.358 0.000 1.063 70 D CA 0.726 54.694 54.000 -0.053 0.000 0.847 70 D CB 0.237 41.004 40.800 -0.054 0.000 0.933 70 D HN 0.622 nan 8.370 nan 0.000 0.513 71 G N 0.969 109.500 108.800 -0.449 0.000 2.141 71 G HA2 -0.263 3.698 3.960 0.001 0.000 0.242 71 G HA3 -0.263 3.698 3.960 0.001 0.000 0.242 71 G C 0.031 174.736 174.900 -0.325 0.000 0.982 71 G CA -0.204 44.400 45.100 -0.827 0.000 0.662 71 G HN 0.224 nan 8.290 nan 0.000 0.527 72 L N 0.810 121.967 121.223 -0.111 0.000 2.307 72 L HA 0.642 4.982 4.340 0.001 0.000 0.282 72 L C 0.982 177.941 176.870 0.147 0.000 1.051 72 L CA -0.726 54.111 54.840 -0.006 0.000 0.804 72 L CB 1.423 43.480 42.059 -0.003 0.000 1.197 72 L HN 0.123 nan 8.230 nan 0.000 0.431 73 L N 4.025 125.322 121.223 0.123 0.000 2.417 73 L HA 0.371 4.711 4.340 0.001 0.000 0.268 73 L C -0.657 176.357 176.870 0.240 0.000 1.158 73 L CA -0.306 54.629 54.840 0.158 0.000 0.819 73 L CB 0.423 42.515 42.059 0.055 0.000 1.112 73 L HN 0.595 nan 8.230 nan 0.000 0.458 74 Y N -0.297 120.045 120.300 0.070 0.000 2.689 74 Y HA 0.707 5.257 4.550 0.001 0.000 0.333 74 Y C -0.289 175.653 175.900 0.069 0.000 1.208 74 Y CA -1.524 56.606 58.100 0.051 0.000 1.055 74 Y CB 1.059 39.547 38.460 0.048 0.000 1.304 74 Y HN 0.469 nan 8.280 nan 0.000 0.455 75 G N 1.025 109.899 108.800 0.124 0.000 2.320 75 G HA2 0.444 4.405 3.960 0.001 0.000 0.300 75 G HA3 0.444 4.405 3.960 0.001 0.000 0.300 75 G C -1.008 173.971 174.900 0.131 0.000 1.126 75 G CA -0.442 44.679 45.100 0.036 0.000 0.896 75 G HN 0.725 nan 8.290 nan 0.000 0.436 76 S N 1.253 116.972 115.700 0.031 0.000 2.525 76 S HA 0.241 4.712 4.470 0.001 0.000 0.290 76 S C 1.120 175.827 174.600 0.179 0.000 1.152 76 S CA -0.683 57.613 58.200 0.159 0.000 1.072 76 S CB 1.436 64.674 63.200 0.063 0.000 1.027 76 S HN 0.526 nan 8.310 nan 0.000 0.500 77 Q N 1.625 121.527 119.800 0.170 0.000 2.369 77 Q HA 0.051 4.391 4.340 0.001 0.000 0.206 77 Q C 0.796 176.890 176.000 0.156 0.000 0.963 77 Q CA 0.780 56.664 55.803 0.135 0.000 0.894 77 Q CB -0.212 28.584 28.738 0.097 0.000 0.965 77 Q HN 0.876 nan 8.270 nan 0.000 0.475 78 T N -1.949 112.688 114.554 0.139 0.000 2.906 78 T HA 0.484 4.834 4.350 0.001 0.000 0.295 78 T C -2.900 171.727 174.700 -0.122 0.000 1.061 78 T CA -2.194 59.930 62.100 0.039 0.000 1.000 78 T CB 2.919 71.784 68.868 -0.006 0.000 1.103 78 T HN -0.193 nan 8.240 nan 0.000 0.486 79 P HA 0.280 nan 4.420 nan 0.000 0.262 79 P C -1.107 175.994 177.300 -0.331 0.000 1.620 79 P CA -0.297 62.272 63.100 -0.884 0.000 1.089 79 P CB -0.306 30.317 31.700 -1.795 0.000 1.601 80 N N 1.233 119.873 118.700 -0.100 0.000 2.906 80 N HA 0.487 5.228 4.740 0.001 0.000 0.327 80 N C 1.296 176.817 175.510 0.019 0.000 1.344 80 N CA -0.922 52.115 53.050 -0.021 0.000 0.823 80 N CB -0.157 38.325 38.487 -0.009 0.000 1.351 80 N HN -0.029 nan 8.380 nan 0.000 0.604 81 A N -0.670 122.140 122.820 -0.017 0.000 2.076 81 A HA -0.167 4.153 4.320 0.001 0.000 0.220 81 A C 1.265 178.777 177.584 -0.120 0.000 1.160 81 A CA 1.178 53.174 52.037 -0.069 0.000 0.653 81 A CB -0.970 17.987 19.000 -0.071 0.000 0.801 81 A HN 0.682 nan 8.150 nan 0.000 0.455 82 N N -0.816 117.846 118.700 -0.062 0.000 2.461 82 N HA -0.037 4.704 4.740 0.001 0.000 0.188 82 N C 0.768 176.181 175.510 -0.163 0.000 1.134 82 N CA 0.898 53.912 53.050 -0.061 0.000 0.878 82 N CB -0.173 38.376 38.487 0.103 0.000 0.972 82 N HN 0.521 nan 8.380 nan 0.000 0.456 83 C N 0.449 119.666 119.300 -0.138 0.000 2.906 83 C HA 0.363 4.823 4.460 0.001 0.000 0.274 83 C C 0.998 175.849 174.990 -0.232 0.000 1.257 83 C CA -0.648 58.339 59.018 -0.052 0.000 1.695 83 C CB -0.747 27.092 27.740 0.164 0.000 1.958 83 C HN 0.223 nan 8.230 nan 0.000 0.619 84 L N 1.252 122.179 121.223 -0.493 0.000 2.292 84 L HA 0.482 4.823 4.340 0.001 0.000 0.284 84 L C -0.769 175.652 176.870 -0.748 0.000 1.065 84 L CA 0.158 54.656 54.840 -0.569 0.000 0.806 84 L CB 0.661 42.442 42.059 -0.463 0.000 1.175 84 L HN 0.142 nan 8.230 nan 0.000 0.431 85 F N 2.923 122.807 119.950 -0.111 0.000 2.551 85 F HA 0.448 4.976 4.527 0.001 0.000 0.316 85 F C -0.157 175.653 175.800 0.016 0.000 1.089 85 F CA -0.721 57.283 58.000 0.007 0.000 0.915 85 F CB 1.664 40.738 39.000 0.124 0.000 1.186 85 F HN 0.151 nan 8.300 nan 0.000 0.456 86 L N 2.601 123.926 121.223 0.170 0.000 2.295 86 L HA 0.288 4.628 4.340 0.001 0.000 0.288 86 L C 0.140 177.043 176.870 0.055 0.000 1.079 86 L CA -0.177 54.713 54.840 0.083 0.000 0.830 86 L CB 0.578 42.663 42.059 0.043 0.000 1.200 86 L HN 0.654 nan 8.230 nan 0.000 0.438 87 E N 5.297 125.507 120.200 0.017 0.000 2.152 87 E HA 0.291 4.642 4.350 0.001 0.000 0.285 87 E C -0.756 175.742 176.600 -0.169 0.000 1.043 87 E CA -0.625 55.663 56.400 -0.187 0.000 0.839 87 E CB 0.658 30.361 29.700 0.005 0.000 1.069 87 E HN 0.442 nan 8.360 nan 0.000 0.399 88 R N 3.190 123.570 120.500 -0.201 0.000 2.808 88 R HA 0.368 4.709 4.340 0.001 0.000 0.272 88 R C -0.834 175.437 176.300 -0.047 0.000 0.995 88 R CA -1.151 54.896 56.100 -0.088 0.000 0.917 88 R CB 1.033 31.346 30.300 0.023 0.000 1.217 88 R HN 0.527 nan 8.270 nan 0.000 0.471 89 L N 1.257 122.472 121.223 -0.013 0.000 2.417 89 L HA 0.317 4.657 4.340 0.001 0.000 0.268 89 L C -0.275 176.659 176.870 0.106 0.000 1.158 89 L CA 0.372 55.231 54.840 0.032 0.000 0.819 89 L CB 0.596 42.664 42.059 0.014 0.000 1.112 89 L HN 0.567 nan 8.230 nan 0.000 0.458 90 E N 2.348 122.645 120.200 0.162 0.000 2.314 90 E HA 0.321 4.672 4.350 0.001 0.000 0.272 90 E C -0.747 176.010 176.600 0.262 0.000 0.884 90 E CA -0.323 56.205 56.400 0.213 0.000 0.753 90 E CB 1.216 31.054 29.700 0.230 0.000 1.213 90 E HN 0.591 nan 8.360 nan 0.000 0.432 91 E N 2.586 122.913 120.200 0.212 0.000 2.403 91 E HA -0.337 4.013 4.350 0.001 0.000 0.241 91 E C -0.639 176.070 176.600 0.182 0.000 1.201 91 E CA 0.816 57.341 56.400 0.208 0.000 0.721 91 E CB -1.550 28.328 29.700 0.297 0.000 1.245 91 E HN 0.781 nan 8.360 nan 0.000 0.392 92 N N -2.242 116.539 118.700 0.136 0.000 2.708 92 N HA -0.286 4.455 4.740 0.001 0.000 0.251 92 N C 0.328 175.914 175.510 0.126 0.000 1.123 92 N CA 1.657 54.766 53.050 0.098 0.000 0.739 92 N CB -0.791 37.736 38.487 0.066 0.000 1.113 92 N HN 0.642 nan 8.380 nan 0.000 0.561 93 H N -2.650 116.407 119.070 -0.022 0.000 1.829 93 H HA 0.251 4.808 4.556 0.001 0.000 0.154 93 H C -0.348 174.875 175.328 -0.176 0.000 0.995 93 H CA 0.195 56.136 56.048 -0.180 0.000 0.966 93 H CB 0.269 29.779 29.762 -0.420 0.000 0.844 93 H HN 0.152 nan 8.280 nan 0.000 0.340 94 Y N 1.003 121.310 120.300 0.012 0.000 2.295 94 Y HA 0.355 4.905 4.550 0.001 0.000 0.331 94 Y C 0.212 176.116 175.900 0.007 0.000 1.311 94 Y CA -0.547 57.541 58.100 -0.021 0.000 1.430 94 Y CB 0.402 38.902 38.460 0.066 0.000 1.339 94 Y HN 0.183 nan 8.280 nan 0.000 0.552 95 N N -0.120 118.722 118.700 0.237 0.000 2.399 95 N HA 0.442 5.182 4.740 0.001 0.000 0.295 95 N C -0.910 174.661 175.510 0.103 0.000 1.048 95 N CA -0.618 52.483 53.050 0.085 0.000 0.886 95 N CB 1.465 40.019 38.487 0.112 0.000 1.185 95 N HN 0.643 nan 8.380 nan 0.000 0.487 96 T N -1.524 112.976 114.554 -0.091 0.000 2.924 96 T HA 0.626 4.977 4.350 0.001 0.000 0.291 96 T C -1.204 173.290 174.700 -0.344 0.000 1.045 96 T CA -0.622 61.513 62.100 0.059 0.000 1.015 96 T CB 0.970 69.998 68.868 0.267 0.000 1.103 96 T HN 0.274 nan 8.240 nan 0.000 0.496 97 Y N 0.286 120.730 120.300 0.240 0.000 2.327 97 Y HA 0.565 5.115 4.550 0.001 0.000 0.325 97 Y C -0.254 175.766 175.900 0.199 0.000 0.999 97 Y CA -1.106 57.073 58.100 0.131 0.000 1.195 97 Y CB 1.346 39.718 38.460 -0.147 0.000 1.132 97 Y HN 0.592 nan 8.280 nan 0.000 0.455 98 I N 2.230 122.916 120.570 0.192 0.000 2.392 98 I HA 0.235 4.405 4.170 0.001 0.000 0.295 98 I C 0.342 176.581 176.117 0.202 0.000 0.985 98 I CA -0.816 60.466 61.300 -0.031 0.000 1.221 98 I CB 1.716 39.516 38.000 -0.335 0.000 1.366 98 I HN 0.534 nan 8.210 nan 0.000 0.467 99 S N 5.836 121.673 115.700 0.230 0.000 2.515 99 S HA -0.022 4.449 4.470 0.001 0.000 0.285 99 S C 1.176 175.697 174.600 -0.131 0.000 1.265 99 S CA -0.061 58.154 58.200 0.026 0.000 1.079 99 S CB 0.390 63.744 63.200 0.257 0.000 0.877 99 S HN 0.760 nan 8.310 nan 0.000 0.493 100 K N 4.571 124.802 120.400 -0.281 0.000 2.057 100 K HA -0.081 4.239 4.320 0.001 0.000 0.206 100 K C 2.133 178.578 176.600 -0.258 0.000 1.050 100 K CA 1.350 57.502 56.287 -0.224 0.000 0.935 100 K CB -0.621 31.737 32.500 -0.238 0.000 0.715 100 K HN 0.797 nan 8.250 nan 0.000 0.439 101 A N 0.725 123.339 122.820 -0.344 0.000 1.978 101 A HA -0.152 4.168 4.320 0.001 0.000 0.220 101 A C 0.995 178.140 177.584 -0.730 0.000 1.170 101 A CA 1.345 53.081 52.037 -0.503 0.000 0.636 101 A CB -0.447 18.217 19.000 -0.559 0.000 0.810 101 A HN 0.455 nan 8.150 nan 0.000 0.448 102 H N -1.586 117.390 119.070 -0.157 0.000 2.467 102 H HA 0.489 5.046 4.556 0.001 0.000 0.275 102 H C 1.669 176.820 175.328 -0.296 0.000 1.131 102 H CA 0.286 56.151 56.048 -0.305 0.000 0.989 102 H CB -0.181 29.341 29.762 -0.399 0.000 1.696 102 H HN 0.494 nan 8.280 nan 0.000 0.574 103 A N 1.561 124.277 122.820 -0.173 0.000 1.940 103 A HA -0.199 4.121 4.320 0.001 0.000 0.219 103 A C 2.304 179.806 177.584 -0.137 0.000 1.176 103 A CA 1.682 53.634 52.037 -0.142 0.000 0.631 103 A CB -0.029 18.902 19.000 -0.115 0.000 0.814 103 A HN 0.412 nan 8.150 nan 0.000 0.446 104 E N 0.942 121.052 120.200 -0.149 0.000 2.338 104 E HA -0.176 4.174 4.350 0.001 0.000 0.197 104 E C 1.122 177.640 176.600 -0.136 0.000 1.007 104 E CA 1.436 57.766 56.400 -0.116 0.000 0.849 104 E CB -0.392 29.241 29.700 -0.111 0.000 0.774 104 E HN 0.688 nan 8.360 nan 0.000 0.506 105 K N 0.324 120.565 120.400 -0.265 0.000 2.374 105 K HA 0.093 4.414 4.320 0.001 0.000 0.196 105 K C -0.255 176.296 176.600 -0.083 0.000 1.023 105 K CA 0.127 56.223 56.287 -0.319 0.000 1.103 105 K CB 0.065 31.987 32.500 -0.964 0.000 0.848 105 K HN -0.061 nan 8.250 nan 0.000 0.528 106 N N 0.579 119.243 118.700 -0.060 0.000 2.727 106 N HA -0.156 4.585 4.740 0.001 0.000 0.251 106 N C -1.639 173.983 175.510 0.186 0.000 1.040 106 N CA 0.707 53.744 53.050 -0.022 0.000 0.712 106 N CB -1.257 37.334 38.487 0.174 0.000 0.912 106 N HN 0.254 nan 8.380 nan 0.000 0.545 107 W N 0.742 121.988 121.300 -0.091 0.000 2.332 107 W HA 0.477 5.138 4.660 0.001 0.000 0.306 107 W C 0.418 176.926 176.519 -0.019 0.000 1.149 107 W CA -0.551 56.817 57.345 0.038 0.000 1.271 107 W CB -0.348 29.161 29.460 0.081 0.000 1.243 107 W HN 0.006 nan 8.180 nan 0.000 0.459 108 F N 1.314 121.403 119.950 0.232 0.000 2.497 108 F HA 0.488 5.016 4.527 0.001 0.000 0.331 108 F C 0.388 176.278 175.800 0.151 0.000 1.060 108 F CA -1.344 56.759 58.000 0.172 0.000 0.989 108 F CB 0.567 39.606 39.000 0.066 0.000 1.245 108 F HN -0.286 nan 8.300 nan 0.000 0.486 109 V N 1.390 121.525 119.914 0.368 0.000 2.530 109 V HA 0.651 4.771 4.120 0.001 0.000 0.282 109 V C 0.334 176.620 176.094 0.320 0.000 1.048 109 V CA -0.014 62.386 62.300 0.168 0.000 0.997 109 V CB 0.545 32.285 31.823 -0.138 0.000 0.987 109 V HN 0.882 nan 8.190 nan 0.000 0.477 110 G N 4.387 113.325 108.800 0.229 0.000 2.720 110 G HA2 0.658 4.619 3.960 0.001 0.000 0.295 110 G HA3 0.658 4.619 3.960 0.001 0.000 0.295 110 G C -1.783 173.170 174.900 0.088 0.000 1.437 110 G CA -0.706 44.505 45.100 0.185 0.000 0.886 110 G HN 0.569 nan 8.290 nan 0.000 0.509 111 L N 1.513 122.731 121.223 -0.008 0.000 2.356 111 L HA 0.471 4.811 4.340 0.001 0.000 0.277 111 L C 0.422 177.215 176.870 -0.129 0.000 0.996 111 L CA -0.992 53.806 54.840 -0.070 0.000 0.822 111 L CB 2.242 44.262 42.059 -0.065 0.000 1.256 111 L HN 0.399 nan 8.230 nan 0.000 0.413 112 K N 1.864 122.191 120.400 -0.123 0.000 2.149 112 K HA 0.163 4.483 4.320 0.001 0.000 0.245 112 K C 0.677 177.224 176.600 -0.089 0.000 1.024 112 K CA -0.469 55.752 56.287 -0.110 0.000 0.899 112 K CB 0.984 33.427 32.500 -0.096 0.000 1.038 112 K HN 0.486 nan 8.250 nan 0.000 0.496 113 K N 1.092 121.460 120.400 -0.054 0.000 2.209 113 K HA -0.160 4.161 4.320 0.001 0.000 0.204 113 K C 1.399 178.050 176.600 0.086 0.000 1.048 113 K CA 1.688 57.982 56.287 0.011 0.000 0.940 113 K CB -0.184 32.305 32.500 -0.019 0.000 0.729 113 K HN 0.536 nan 8.250 nan 0.000 0.451 114 N N -0.244 118.451 118.700 -0.009 0.000 2.515 114 N HA -0.040 4.701 4.740 0.001 0.000 0.185 114 N C 1.053 176.468 175.510 -0.158 0.000 1.109 114 N CA 1.136 54.174 53.050 -0.019 0.000 0.903 114 N CB 0.319 38.783 38.487 -0.038 0.000 0.969 114 N HN 0.233 nan 8.380 nan 0.000 0.450 115 G N -0.983 107.565 108.800 -0.420 0.000 2.179 115 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 115 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 115 G C 0.073 174.735 174.900 -0.398 0.000 0.990 115 G CA 0.275 44.842 45.100 -0.888 0.000 0.646 115 G HN 0.844 nan 8.290 nan 0.000 0.517 116 S N -0.893 114.671 115.700 -0.227 0.000 2.693 116 S HA 0.675 5.146 4.470 0.001 0.000 0.276 116 S C 0.657 175.188 174.600 -0.115 0.000 1.192 116 S CA -0.180 57.938 58.200 -0.137 0.000 0.994 116 S CB 1.794 64.938 63.200 -0.095 0.000 1.012 116 S HN 0.801 nan 8.310 nan 0.000 0.550 117 C N 1.692 120.947 119.300 -0.076 0.000 2.601 117 C HA 0.408 4.869 4.460 0.001 0.000 0.409 117 C C 0.805 175.760 174.990 -0.060 0.000 1.293 117 C CA -0.561 58.426 59.018 -0.052 0.000 2.101 117 C CB -0.281 27.441 27.740 -0.030 0.000 2.639 117 C HN 0.772 nan 8.230 nan 0.000 0.592 118 K N 3.226 123.594 120.400 -0.053 0.000 2.267 118 K HA 0.188 4.508 4.320 0.001 0.000 0.282 118 K C 0.385 176.933 176.600 -0.087 0.000 1.078 118 K CA -0.020 56.224 56.287 -0.072 0.000 0.903 118 K CB 0.623 33.077 32.500 -0.077 0.000 1.111 118 K HN 0.747 nan 8.250 nan 0.000 0.475 119 R N 1.713 122.140 120.500 -0.123 0.000 2.640 119 R HA -0.014 4.327 4.340 0.001 0.000 0.270 119 R C 1.046 177.165 176.300 -0.302 0.000 1.024 119 R CA 0.366 56.342 56.100 -0.206 0.000 1.085 119 R CB -0.023 30.147 30.300 -0.216 0.000 0.963 119 R HN 0.709 nan 8.270 nan 0.000 0.426 120 G N 3.255 111.747 108.800 -0.513 0.000 2.574 120 G HA2 -0.263 3.697 3.960 0.001 0.000 0.220 120 G HA3 -0.263 3.697 3.960 0.001 0.000 0.220 120 G C -0.907 173.521 174.900 -0.786 0.000 1.173 120 G CA 0.651 45.285 45.100 -0.776 0.000 0.772 120 G HN 0.590 nan 8.290 nan 0.000 0.585 121 P HA -0.019 nan 4.420 nan 0.000 0.222 121 P C 1.637 178.933 177.300 -0.006 0.000 1.147 121 P CA 0.738 63.738 63.100 -0.167 0.000 0.790 121 P CB 0.151 31.789 31.700 -0.102 0.000 0.780 122 R N -0.753 119.698 120.500 -0.081 0.000 2.317 122 R HA 0.153 4.494 4.340 0.001 0.000 0.208 122 R C 0.873 177.157 176.300 -0.028 0.000 0.914 122 R CA 0.481 56.571 56.100 -0.016 0.000 1.060 122 R CB -0.768 29.498 30.300 -0.057 0.000 1.015 122 R HN 0.300 nan 8.270 nan 0.000 0.498 123 T N -0.624 113.931 114.554 0.000 0.000 2.944 123 T HA 0.577 4.927 4.350 0.001 0.000 0.284 123 T C -0.304 174.440 174.700 0.073 0.000 1.010 123 T CA -0.645 61.417 62.100 -0.063 0.000 1.025 123 T CB 1.711 70.636 68.868 0.096 0.000 1.079 123 T HN 0.481 nan 8.240 nan 0.000 0.516 124 H N -2.417 116.641 119.070 -0.020 0.000 2.969 124 H HA 0.404 4.960 4.556 0.001 0.000 0.304 124 H C -1.878 173.325 175.328 -0.209 0.000 1.400 124 H CA -1.240 54.841 56.048 0.055 0.000 1.182 124 H CB -0.495 29.347 29.762 0.134 0.000 1.865 124 H HN 0.573 nan 8.280 nan 0.000 0.512 125 Y N 0.833 121.240 120.300 0.178 0.000 2.683 125 Y HA 0.281 4.831 4.550 0.001 0.000 0.340 125 Y C 2.002 177.954 175.900 0.088 0.000 1.245 125 Y CA 2.527 60.645 58.100 0.030 0.000 1.485 125 Y CB 0.434 39.006 38.460 0.187 0.000 1.328 125 Y HN 1.191 nan 8.280 nan 0.000 0.603 126 G N 1.203 110.098 108.800 0.158 0.000 2.213 126 G HA2 -0.229 3.731 3.960 0.001 0.000 0.236 126 G HA3 -0.229 3.731 3.960 0.001 0.000 0.236 126 G C 0.103 174.991 174.900 -0.019 0.000 0.991 126 G CA -0.116 45.041 45.100 0.095 0.000 0.629 126 G HN 0.556 nan 8.290 nan 0.000 0.517 127 Q N -0.068 119.634 119.800 -0.163 0.000 2.312 127 Q HA 0.525 4.865 4.340 0.001 0.000 0.236 127 Q C 0.910 176.751 176.000 -0.264 0.000 0.965 127 Q CA -0.556 55.097 55.803 -0.250 0.000 0.894 127 Q CB 0.753 29.234 28.738 -0.429 0.000 1.225 127 Q HN 0.041 nan 8.270 nan 0.000 0.478 128 K N 0.539 120.791 120.400 -0.247 0.000 2.314 128 K HA 0.042 4.362 4.320 0.001 0.000 0.198 128 K C 1.636 178.027 176.600 -0.349 0.000 1.045 128 K CA 0.746 56.859 56.287 -0.291 0.000 0.988 128 K CB -0.132 32.229 32.500 -0.231 0.000 0.783 128 K HN 0.651 nan 8.250 nan 0.000 0.484 129 A N 1.942 124.577 122.820 -0.308 0.000 2.019 129 A HA -0.095 4.225 4.320 0.001 0.000 0.219 129 A C 2.003 179.388 177.584 -0.330 0.000 1.164 129 A CA 1.139 52.993 52.037 -0.305 0.000 0.644 129 A CB -0.686 18.178 19.000 -0.226 0.000 0.805 129 A HN 0.432 nan 8.150 nan 0.000 0.449 130 I N -3.300 117.083 120.570 -0.312 0.000 3.793 130 I HA 0.292 4.462 4.170 0.001 0.000 0.315 130 I C -0.186 175.869 176.117 -0.103 0.000 1.275 130 I CA -0.157 61.048 61.300 -0.158 0.000 1.214 130 I CB -0.072 37.687 38.000 -0.401 0.000 1.018 130 I HN -0.022 nan 8.210 nan 0.000 0.439 131 L N 2.186 123.186 121.223 -0.372 0.000 2.281 131 L HA 0.437 4.777 4.340 0.001 0.000 0.285 131 L C -0.899 175.727 176.870 -0.407 0.000 1.074 131 L CA -0.106 54.530 54.840 -0.341 0.000 0.817 131 L CB 0.490 42.129 42.059 -0.701 0.000 1.168 131 L HN 0.035 nan 8.230 nan 0.000 0.434 132 F N 3.382 123.399 119.950 0.112 0.000 2.579 132 F HA 0.648 5.175 4.527 0.001 0.000 0.324 132 F C -0.153 175.823 175.800 0.292 0.000 1.058 132 F CA -0.694 57.422 58.000 0.193 0.000 0.944 132 F CB 1.884 41.032 39.000 0.247 0.000 1.245 132 F HN 0.161 nan 8.300 nan 0.000 0.477 133 L N 3.815 125.334 121.223 0.494 0.000 2.406 133 L HA 0.455 4.796 4.340 0.001 0.000 0.272 133 L C -2.571 174.493 176.870 0.323 0.000 0.980 133 L CA -1.996 53.045 54.840 0.335 0.000 0.831 133 L CB 2.415 44.652 42.059 0.296 0.000 1.253 133 L HN 0.278 nan 8.230 nan 0.000 0.406 134 P HA 0.283 nan 4.420 nan 0.000 0.276 134 P C -1.207 176.186 177.300 0.155 0.000 1.235 134 P CA -0.113 63.109 63.100 0.203 0.000 0.772 134 P CB 1.280 33.078 31.700 0.164 0.000 0.871 135 L N 4.960 126.282 121.223 0.165 0.000 2.370 135 L HA 0.522 4.862 4.340 0.001 0.000 0.266 135 L C -2.220 174.693 176.870 0.073 0.000 1.002 135 L CA -2.848 52.061 54.840 0.115 0.000 0.818 135 L CB 2.717 44.869 42.059 0.156 0.000 1.325 135 L HN 0.193 nan 8.230 nan 0.000 0.418 136 P HA 0.064 nan 4.420 nan 0.000 0.271 136 P C -0.224 177.069 177.300 -0.011 0.000 1.218 136 P CA -0.162 62.946 63.100 0.014 0.000 0.780 136 P CB 1.277 32.980 31.700 0.005 0.000 0.901 137 V N 0.000 119.901 119.914 -0.022 0.000 2.409 137 V HA 0.000 4.120 4.120 0.001 0.000 0.244 137 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556