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 3fjf_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EETLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG 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 0.040 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 0.029 0.000 1.145 2 N N 3.182 121.891 118.700 0.015 0.000 2.430 2 N HA 0.420 5.160 4.740 0.000 0.000 0.265 2 N C -0.526 174.907 175.510 -0.128 0.000 1.100 2 N CA 0.174 53.206 53.050 -0.030 0.000 0.961 2 N CB 1.472 39.971 38.487 0.020 0.000 1.075 2 N HN 0.305 nan 8.380 nan 0.000 0.478 3 L N 3.914 125.030 121.223 -0.178 0.000 2.322 3 L HA 0.516 4.856 4.340 0.000 0.000 0.279 3 L C -1.850 174.959 176.870 -0.101 0.000 1.036 3 L CA -1.858 52.864 54.840 -0.197 0.000 0.807 3 L CB 1.481 43.375 42.059 -0.274 0.000 1.226 3 L HN 0.243 nan 8.230 nan 0.000 0.433 4 P HA 0.266 nan 4.420 nan 0.000 0.274 4 P C -2.593 174.668 177.300 -0.064 0.000 1.237 4 P CA -1.117 61.950 63.100 -0.055 0.000 0.793 4 P CB -0.115 31.564 31.700 -0.036 0.000 0.977 5 P HA 0.405 nan 4.420 nan 0.000 0.279 5 P C 0.069 177.320 177.300 -0.081 0.000 1.276 5 P CA 0.254 63.316 63.100 -0.063 0.000 0.801 5 P CB 0.309 31.983 31.700 -0.043 0.000 1.127 6 G N 0.375 109.118 108.800 -0.096 0.000 2.663 6 G HA2 0.053 4.013 3.960 0.000 0.000 0.686 6 G HA3 0.053 4.013 3.960 0.000 0.000 0.686 6 G C -0.957 173.801 174.900 -0.236 0.000 1.288 6 G CA -0.230 44.800 45.100 -0.118 0.000 0.836 6 G HN 1.043 nan 8.290 nan 0.000 0.584 7 N N -2.291 116.247 118.700 -0.269 0.000 3.343 7 N HA 0.707 5.448 4.740 0.000 0.000 0.330 7 N C -0.117 175.135 175.510 -0.429 0.000 1.560 7 N CA -0.855 51.896 53.050 -0.499 0.000 0.752 7 N CB 0.489 38.818 38.487 -0.264 0.000 1.863 7 N HN 0.517 nan 8.380 nan 0.000 0.636 8 Y N -0.881 119.445 120.300 0.044 0.000 2.584 8 Y HA 0.472 5.022 4.550 0.000 0.000 0.254 8 Y C 1.220 177.143 175.900 0.039 0.000 1.177 8 Y CA -0.696 57.433 58.100 0.049 0.000 1.216 8 Y CB -0.038 38.461 38.460 0.065 0.000 1.172 8 Y HN 0.414 nan 8.280 nan 0.000 0.529 9 K N 1.150 121.609 120.400 0.098 0.000 2.074 9 K HA -0.143 4.177 4.320 0.000 0.000 0.209 9 K C 0.358 177.000 176.600 0.070 0.000 1.048 9 K CA 1.479 57.809 56.287 0.072 0.000 0.926 9 K CB 0.029 32.547 32.500 0.030 0.000 0.713 9 K HN 0.260 nan 8.250 nan 0.000 0.444 10 K N 0.235 120.675 120.400 0.066 0.000 2.350 10 K HA 0.316 4.636 4.320 0.000 0.000 0.241 10 K C -2.613 174.024 176.600 0.062 0.000 0.994 10 K CA -2.262 54.056 56.287 0.051 0.000 0.839 10 K CB 1.642 34.160 32.500 0.030 0.000 1.244 10 K HN -0.147 nan 8.250 nan 0.000 0.443 11 P HA 0.051 nan 4.420 nan 0.000 0.273 11 P C -1.150 176.170 177.300 0.033 0.000 1.250 11 P CA -0.052 63.068 63.100 0.032 0.000 0.793 11 P CB 0.663 32.366 31.700 0.005 0.000 1.011 12 K N -0.204 120.216 120.400 0.032 0.000 2.571 12 K HA 0.484 4.804 4.320 0.000 0.000 0.289 12 K C -1.512 175.112 176.600 0.040 0.000 1.028 12 K CA -0.905 55.407 56.287 0.042 0.000 0.895 12 K CB 0.709 33.257 32.500 0.080 0.000 1.534 12 K HN 0.306 nan 8.250 nan 0.000 0.421 13 L N 1.183 122.451 121.223 0.075 0.000 2.331 13 L HA 0.527 4.867 4.340 0.000 0.000 0.275 13 L C -0.338 176.687 176.870 0.259 0.000 1.022 13 L CA -1.223 53.696 54.840 0.132 0.000 0.812 13 L CB 1.424 43.528 42.059 0.075 0.000 1.257 13 L HN 0.396 nan 8.230 nan 0.000 0.435 14 L N 2.916 124.319 121.223 0.299 0.000 2.277 14 L HA 0.339 4.679 4.340 0.000 0.000 0.284 14 L C -1.013 176.201 176.870 0.573 0.000 1.028 14 L CA -0.526 54.523 54.840 0.347 0.000 0.835 14 L CB 0.980 43.066 42.059 0.045 0.000 1.215 14 L HN 0.451 nan 8.230 nan 0.000 0.425 15 Y N 3.824 124.371 120.300 0.412 0.000 2.350 15 Y HA 0.235 4.785 4.550 0.000 0.000 0.340 15 Y C -0.038 175.911 175.900 0.081 0.000 1.006 15 Y CA -0.570 57.635 58.100 0.175 0.000 1.166 15 Y CB 1.138 39.649 38.460 0.086 0.000 1.168 15 Y HN 0.573 nan 8.280 nan 0.000 0.502 16 C N 6.614 125.546 119.300 -0.614 0.000 2.325 16 C HA 0.288 4.748 4.460 0.000 0.000 0.347 16 C C 1.461 175.856 174.990 -0.992 0.000 1.263 16 C CA 0.204 58.696 59.018 -0.876 0.000 1.806 16 C CB -1.097 26.177 27.740 -0.777 0.000 2.405 16 C HN 1.035 nan 8.230 nan 0.000 0.537 17 S N 4.108 119.389 115.700 -0.698 0.000 2.515 17 S HA -0.142 4.328 4.470 0.000 0.000 0.231 17 S C 1.580 175.962 174.600 -0.363 0.000 0.987 17 S CA 1.238 59.166 58.200 -0.452 0.000 0.936 17 S CB -0.423 62.679 63.200 -0.163 0.000 0.766 17 S HN 0.883 nan 8.310 nan 0.000 0.528 18 N N 2.724 121.186 118.700 -0.397 0.000 2.058 18 N HA -0.016 4.724 4.740 0.000 0.000 0.191 18 N C 1.573 176.971 175.510 -0.186 0.000 1.037 18 N CA 1.991 54.880 53.050 -0.268 0.000 0.848 18 N CB -0.878 37.448 38.487 -0.268 0.000 1.021 18 N HN 0.501 nan 8.380 nan 0.000 0.422 19 G N -2.892 105.811 108.800 -0.161 0.000 3.079 19 G HA2 0.356 4.317 3.960 0.000 0.000 0.233 19 G HA3 0.356 4.317 3.960 0.000 0.000 0.233 19 G C 0.541 175.221 174.900 -0.366 0.000 1.062 19 G CA 0.253 45.304 45.100 -0.082 0.000 0.809 19 G HN 0.647 nan 8.290 nan 0.000 0.535 20 G N 0.130 108.635 108.800 -0.493 0.000 2.171 20 G HA2 -0.205 3.755 3.960 0.000 0.000 0.238 20 G HA3 -0.205 3.755 3.960 0.000 0.000 0.238 20 G C -0.187 174.295 174.900 -0.697 0.000 1.039 20 G CA 0.066 44.806 45.100 -0.599 0.000 0.759 20 G HN 0.728 nan 8.290 nan 0.000 0.501 21 H N -1.244 117.524 119.070 -0.503 0.000 2.499 21 H HA 0.689 5.245 4.556 0.000 0.000 0.340 21 H C -0.070 175.064 175.328 -0.324 0.000 1.148 21 H CA -0.708 55.150 56.048 -0.317 0.000 1.215 21 H CB 0.855 30.539 29.762 -0.130 0.000 1.529 21 H HN 0.124 nan 8.280 nan 0.000 0.510 22 F N 1.374 121.484 119.950 0.267 0.000 2.394 22 F HA 0.155 4.682 4.527 0.000 0.000 0.340 22 F C 0.175 176.087 175.800 0.187 0.000 1.105 22 F CA -0.900 57.247 58.000 0.245 0.000 1.124 22 F CB 0.578 39.701 39.000 0.204 0.000 1.145 22 F HN 0.297 nan 8.300 nan 0.000 0.505 23 L N 4.615 126.041 121.223 0.339 0.000 2.455 23 L HA 0.242 4.582 4.340 0.000 0.000 0.272 23 L C -0.026 176.922 176.870 0.129 0.000 1.174 23 L CA 0.383 55.329 54.840 0.177 0.000 0.869 23 L CB 0.056 42.132 42.059 0.029 0.000 1.130 23 L HN 0.703 nan 8.230 nan 0.000 0.474 24 R N 5.254 125.809 120.500 0.092 0.000 2.621 24 R HA 0.634 4.974 4.340 0.000 0.000 0.292 24 R C -1.467 174.850 176.300 0.029 0.000 0.969 24 R CA -0.672 55.478 56.100 0.083 0.000 0.887 24 R CB 1.141 31.512 30.300 0.118 0.000 1.180 24 R HN 0.741 nan 8.270 nan 0.000 0.450 25 I N 6.233 126.814 120.570 0.019 0.000 2.405 25 I HA 0.238 4.408 4.170 0.000 0.000 0.280 25 I C -0.135 175.926 176.117 -0.093 0.000 1.027 25 I CA -0.622 60.660 61.300 -0.030 0.000 1.161 25 I CB 1.426 39.399 38.000 -0.045 0.000 1.300 25 I HN 0.453 nan 8.210 nan 0.000 0.463 26 L N 7.450 128.592 121.223 -0.135 0.000 2.464 26 L HA 0.202 4.542 4.340 0.000 0.000 0.264 26 L C -1.246 175.451 176.870 -0.288 0.000 1.199 26 L CA -1.317 53.344 54.840 -0.298 0.000 0.818 26 L CB 0.431 42.389 42.059 -0.169 0.000 1.102 26 L HN 0.300 nan 8.230 nan 0.000 0.473 27 P HA -0.181 nan 4.420 nan 0.000 0.217 27 P C 0.588 177.831 177.300 -0.094 0.000 1.148 27 P CA 1.143 64.124 63.100 -0.199 0.000 0.828 27 P CB 0.017 31.618 31.700 -0.164 0.000 0.783 28 D N -1.884 118.468 120.400 -0.081 0.000 2.363 28 D HA 0.048 4.688 4.640 0.000 0.000 0.226 28 D C 1.403 177.698 176.300 -0.009 0.000 1.020 28 D CA 0.726 54.706 54.000 -0.034 0.000 0.892 28 D CB -0.991 39.792 40.800 -0.028 0.000 0.900 28 D HN 0.242 nan 8.370 nan 0.000 0.531 29 G N -0.571 108.220 108.800 -0.015 0.000 2.175 29 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 29 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 29 G C 0.412 175.341 174.900 0.049 0.000 0.982 29 G CA 0.379 45.500 45.100 0.035 0.000 0.641 29 G HN 0.693 nan 8.290 nan 0.000 0.527 30 T N 0.051 114.612 114.554 0.011 0.000 2.899 30 T HA 0.538 4.888 4.350 0.000 0.000 0.295 30 T C 0.237 174.940 174.700 0.006 0.000 1.033 30 T CA 0.326 62.437 62.100 0.017 0.000 1.084 30 T CB 1.245 70.112 68.868 -0.002 0.000 0.979 30 T HN 0.737 nan 8.240 nan 0.000 0.532 31 V N 5.960 125.884 119.914 0.016 0.000 2.540 31 V HA 0.591 4.711 4.120 0.000 0.000 0.302 31 V C -0.413 175.679 176.094 -0.002 0.000 1.035 31 V CA -0.650 61.652 62.300 0.003 0.000 0.873 31 V CB 1.740 33.565 31.823 0.004 0.000 0.992 31 V HN 1.116 nan 8.190 nan 0.000 0.428 32 D N 3.013 123.413 120.400 -0.001 0.000 3.309 32 D HA 0.628 5.268 4.640 0.000 0.000 0.335 32 D C -0.280 176.024 176.300 0.008 0.000 1.393 32 D CA -0.184 53.808 54.000 -0.014 0.000 0.963 32 D CB 1.501 42.285 40.800 -0.025 0.000 1.431 32 D HN 0.756 nan 8.370 nan 0.000 0.583 33 G N -1.664 107.120 108.800 -0.027 0.000 2.612 33 G HA2 0.557 4.517 3.960 0.000 0.000 0.298 33 G HA3 0.557 4.517 3.960 0.000 0.000 0.298 33 G C -1.442 173.520 174.900 0.103 0.000 1.336 33 G CA -0.453 44.674 45.100 0.045 0.000 0.953 33 G HN 0.559 nan 8.290 nan 0.000 0.482 34 T N -0.652 114.069 114.554 0.279 0.000 2.916 34 T HA 0.418 4.768 4.350 0.000 0.000 0.305 34 T C 0.701 175.637 174.700 0.394 0.000 1.119 34 T CA -0.695 61.603 62.100 0.330 0.000 1.008 34 T CB 1.559 70.569 68.868 0.236 0.000 1.129 34 T HN 0.399 nan 8.240 nan 0.000 0.480 35 R N 1.325 122.001 120.500 0.293 0.000 2.297 35 R HA 0.097 4.437 4.340 0.000 0.000 0.197 35 R C -0.139 176.355 176.300 0.324 0.000 0.943 35 R CA -0.090 56.131 56.100 0.203 0.000 1.038 35 R CB 0.022 30.338 30.300 0.027 0.000 0.957 35 R HN 0.522 nan 8.270 nan 0.000 0.484 36 D N 1.737 122.301 120.400 0.273 0.000 2.359 36 D HA -0.015 4.625 4.640 0.000 0.000 0.250 36 D C 0.914 177.299 176.300 0.142 0.000 1.264 36 D CA 0.088 54.196 54.000 0.179 0.000 0.911 36 D CB 0.533 41.402 40.800 0.115 0.000 1.056 36 D HN -0.103 nan 8.370 nan 0.000 0.499 37 R N 2.118 122.672 120.500 0.090 0.000 2.285 37 R HA -0.090 4.250 4.340 0.000 0.000 0.213 37 R C 1.260 177.444 176.300 -0.193 0.000 1.068 37 R CA 0.971 56.947 56.100 -0.206 0.000 1.004 37 R CB 0.140 30.354 30.300 -0.144 0.000 0.873 37 R HN 0.460 nan 8.270 nan 0.000 0.467 38 S N -0.819 114.832 115.700 -0.081 0.000 2.556 38 S HA -0.006 4.464 4.470 0.000 0.000 0.216 38 S C 0.419 174.973 174.600 -0.078 0.000 0.970 38 S CA -0.503 57.650 58.200 -0.078 0.000 0.912 38 S CB 0.127 63.301 63.200 -0.043 0.000 0.790 38 S HN 0.147 nan 8.310 nan 0.000 0.504 39 D N 1.824 122.188 120.400 -0.059 0.000 2.488 39 D HA -0.008 4.632 4.640 0.000 0.000 0.238 39 D C 0.405 176.630 176.300 -0.125 0.000 1.138 39 D CA 0.240 54.210 54.000 -0.049 0.000 0.873 39 D CB 0.790 41.608 40.800 0.031 0.000 1.183 39 D HN 0.217 nan 8.370 nan 0.000 0.458 40 Q N 2.269 121.929 119.800 -0.233 0.000 2.415 40 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 40 Q C 0.269 175.993 176.000 -0.460 0.000 0.946 40 Q CA 0.581 56.172 55.803 -0.352 0.000 0.951 40 Q CB -0.027 28.465 28.738 -0.410 0.000 1.026 40 Q HN 0.588 nan 8.270 nan 0.000 0.510 41 H N -0.725 118.333 119.070 -0.020 0.000 2.581 41 H HA 0.208 4.765 4.556 0.000 0.000 0.275 41 H C 1.442 176.761 175.328 -0.014 0.000 1.126 41 H CA -0.098 55.939 56.048 -0.019 0.000 1.097 41 H CB 0.420 30.177 29.762 -0.008 0.000 1.626 41 H HN 0.177 nan 8.280 nan 0.000 0.565 42 I N -2.281 118.314 120.570 0.042 0.000 4.057 42 I HA 0.210 4.380 4.170 0.000 0.000 0.334 42 I C -0.301 175.810 176.117 -0.009 0.000 1.308 42 I CA -0.293 61.031 61.300 0.039 0.000 1.125 42 I CB 0.344 38.363 38.000 0.031 0.000 1.034 42 I HN -0.113 nan 8.210 nan 0.000 0.401 43 Q N 3.039 122.817 119.800 -0.038 0.000 2.296 43 Q HA 0.561 4.901 4.340 0.000 0.000 0.263 43 Q C -0.955 175.024 176.000 -0.035 0.000 1.026 43 Q CA 0.640 56.415 55.803 -0.046 0.000 0.912 43 Q CB 1.245 29.947 28.738 -0.060 0.000 1.198 43 Q HN 0.452 nan 8.270 nan 0.000 0.407 44 L N 2.112 123.317 121.223 -0.030 0.000 2.346 44 L HA 0.498 4.838 4.340 0.000 0.000 0.276 44 L C -0.344 176.510 176.870 -0.026 0.000 1.006 44 L CA -1.207 53.606 54.840 -0.045 0.000 0.817 44 L CB 1.836 43.854 42.059 -0.068 0.000 1.272 44 L HN 0.417 nan 8.230 nan 0.000 0.421 45 Q N 2.844 122.623 119.800 -0.035 0.000 2.372 45 Q HA 0.530 4.870 4.340 0.000 0.000 0.259 45 Q C -1.416 174.585 176.000 0.003 0.000 0.993 45 Q CA -0.334 55.468 55.803 -0.002 0.000 0.854 45 Q CB 1.386 30.118 28.738 -0.010 0.000 1.231 45 Q HN 0.433 nan 8.270 nan 0.000 0.462 46 L N 2.401 123.637 121.223 0.022 0.000 2.379 46 L HA 0.724 5.064 4.340 0.000 0.000 0.269 46 L C -0.136 176.652 176.870 -0.137 0.000 1.084 46 L CA 0.174 54.971 54.840 -0.073 0.000 0.802 46 L CB 1.733 43.728 42.059 -0.106 0.000 1.175 46 L HN 0.881 nan 8.230 nan 0.000 0.448 47 S N 0.373 115.944 115.700 -0.214 0.000 2.556 47 S HA 0.933 5.404 4.470 0.000 0.000 0.271 47 S C -0.853 173.625 174.600 -0.203 0.000 1.135 47 S CA -0.694 57.428 58.200 -0.130 0.000 0.858 47 S CB 1.559 64.823 63.200 0.107 0.000 1.114 47 S HN 0.790 nan 8.310 nan 0.000 0.468 48 A N 0.576 123.342 122.820 -0.091 0.000 2.282 48 A HA 0.841 5.162 4.320 0.000 0.000 0.319 48 A C 0.448 178.076 177.584 0.073 0.000 1.121 48 A CA -0.308 51.708 52.037 -0.036 0.000 0.836 48 A CB 1.098 20.175 19.000 0.128 0.000 1.146 48 A HN 0.967 nan 8.150 nan 0.000 0.494 49 E N 0.361 120.556 120.200 -0.008 0.000 3.592 49 E HA 0.369 4.719 4.350 0.000 0.000 0.326 49 E C 0.453 177.078 176.600 0.042 0.000 0.745 49 E CA 0.443 56.863 56.400 0.033 0.000 1.407 49 E CB 0.079 29.709 29.700 -0.117 0.000 2.564 49 E HN 0.556 nan 8.360 nan 0.000 0.527 50 S N -0.139 115.573 115.700 0.021 0.000 2.655 50 S HA 0.332 4.802 4.470 0.000 0.000 0.265 50 S C -0.480 174.179 174.600 0.098 0.000 1.240 50 S CA -0.582 57.652 58.200 0.057 0.000 0.986 50 S CB 1.043 64.270 63.200 0.044 0.000 0.985 50 S HN 0.284 nan 8.310 nan 0.000 0.562 51 V N 1.868 121.868 119.914 0.144 0.000 2.617 51 V HA 0.295 4.415 4.120 0.000 0.000 0.304 51 V C 1.502 177.738 176.094 0.237 0.000 1.040 51 V CA 1.422 63.843 62.300 0.201 0.000 1.149 51 V CB -0.296 31.684 31.823 0.262 0.000 0.914 51 V HN 1.252 nan 8.190 nan 0.000 0.487 52 G N 3.706 112.579 108.800 0.121 0.000 2.179 52 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 52 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 52 G C -0.003 174.937 174.900 0.066 0.000 0.977 52 G CA 0.294 45.409 45.100 0.025 0.000 0.641 52 G HN 0.712 nan 8.290 nan 0.000 0.533 53 E N -0.244 119.989 120.200 0.055 0.000 2.191 53 E HA 0.622 4.972 4.350 0.000 0.000 0.274 53 E C 0.129 176.668 176.600 -0.103 0.000 0.948 53 E CA -0.437 55.946 56.400 -0.029 0.000 0.802 53 E CB 2.685 32.332 29.700 -0.089 0.000 1.137 53 E HN 0.807 nan 8.360 nan 0.000 0.397 54 V N -0.359 119.479 119.914 -0.127 0.000 3.078 54 V HA 0.559 4.679 4.120 0.000 0.000 0.311 54 V C -1.463 174.492 176.094 -0.232 0.000 1.138 54 V CA -0.931 61.249 62.300 -0.200 0.000 1.007 54 V CB 1.116 32.877 31.823 -0.104 0.000 1.045 54 V HN 0.549 nan 8.190 nan 0.000 0.432 55 Y N 1.695 121.997 120.300 0.004 0.000 2.446 55 Y HA 0.779 5.329 4.550 0.000 0.000 0.338 55 Y C 0.119 176.054 175.900 0.059 0.000 1.055 55 Y CA -1.088 57.071 58.100 0.099 0.000 1.101 55 Y CB 2.026 40.548 38.460 0.104 0.000 1.221 55 Y HN 0.582 nan 8.280 nan 0.000 0.460 56 I N 3.355 124.074 120.570 0.249 0.000 2.411 56 I HA 0.320 4.490 4.170 0.000 0.000 0.284 56 I C -0.672 175.462 176.117 0.029 0.000 1.012 56 I CA -0.678 60.629 61.300 0.012 0.000 1.119 56 I CB 1.317 39.186 38.000 -0.218 0.000 1.261 56 I HN 0.412 nan 8.210 nan 0.000 0.448 57 K N 4.411 124.778 120.400 -0.055 0.000 2.292 57 K HA 0.394 4.714 4.320 0.000 0.000 0.257 57 K C -0.261 176.223 176.600 -0.194 0.000 0.940 57 K CA -0.436 55.703 56.287 -0.248 0.000 0.811 57 K CB 1.936 34.182 32.500 -0.424 0.000 1.120 57 K HN 0.515 nan 8.250 nan 0.000 0.428 58 S N 2.276 117.855 115.700 -0.202 0.000 2.481 58 S HA -0.020 4.450 4.470 0.000 0.000 0.282 58 S C 1.310 175.843 174.600 -0.112 0.000 1.243 58 S CA 0.013 58.145 58.200 -0.114 0.000 1.078 58 S CB 0.469 63.622 63.200 -0.079 0.000 0.916 58 S HN 0.735 nan 8.310 nan 0.000 0.495 59 T N 2.137 116.647 114.554 -0.073 0.000 2.951 59 T HA -0.055 4.295 4.350 0.000 0.000 0.268 59 T C 1.421 176.093 174.700 -0.046 0.000 1.073 59 T CA 1.154 63.216 62.100 -0.064 0.000 1.134 59 T CB -0.281 68.558 68.868 -0.048 0.000 0.884 59 T HN 0.641 nan 8.240 nan 0.000 0.479 60 E N 1.800 121.989 120.200 -0.019 0.000 2.112 60 E HA -0.048 4.302 4.350 0.000 0.000 0.190 60 E C 2.256 178.874 176.600 0.031 0.000 0.979 60 E CA 1.700 58.106 56.400 0.010 0.000 0.814 60 E CB -0.290 29.435 29.700 0.041 0.000 0.762 60 E HN 0.766 nan 8.360 nan 0.000 0.460 61 T N -5.008 109.559 114.554 0.021 0.000 2.969 61 T HA 0.342 4.692 4.350 0.000 0.000 0.250 61 T C 1.574 176.239 174.700 -0.058 0.000 1.021 61 T CA 0.500 62.597 62.100 -0.004 0.000 1.003 61 T CB 0.553 69.416 68.868 -0.009 0.000 1.040 61 T HN 0.281 nan 8.240 nan 0.000 0.492 62 G N 1.421 110.151 108.800 -0.117 0.000 2.176 62 G HA2 -0.238 3.722 3.960 0.000 0.000 0.253 62 G HA3 -0.238 3.722 3.960 0.000 0.000 0.253 62 G C -0.085 174.633 174.900 -0.303 0.000 0.979 62 G CA 0.107 45.087 45.100 -0.201 0.000 0.641 62 G HN 0.710 nan 8.290 nan 0.000 0.530 63 Q N -0.747 118.927 119.800 -0.210 0.000 2.368 63 Q HA 0.576 4.916 4.340 0.000 0.000 0.237 63 Q C -0.534 175.282 176.000 -0.307 0.000 0.987 63 Q CA -0.167 55.537 55.803 -0.165 0.000 0.896 63 Q CB 0.715 29.418 28.738 -0.058 0.000 1.241 63 Q HN 0.426 nan 8.270 nan 0.000 0.485 64 Y N 0.319 120.597 120.300 -0.038 0.000 2.387 64 Y HA 0.284 4.835 4.550 0.000 0.000 0.336 64 Y C -0.133 175.731 175.900 -0.059 0.000 1.067 64 Y CA -1.019 57.065 58.100 -0.027 0.000 1.114 64 Y CB 0.972 39.432 38.460 0.000 0.000 1.208 64 Y HN 0.484 nan 8.280 nan 0.000 0.458 65 L N 3.007 124.293 121.223 0.106 0.000 2.456 65 L HA 0.568 4.908 4.340 0.000 0.000 0.272 65 L C -0.242 176.712 176.870 0.141 0.000 1.189 65 L CA 0.328 55.178 54.840 0.016 0.000 0.846 65 L CB -0.091 41.896 42.059 -0.120 0.000 1.111 65 L HN 0.745 nan 8.230 nan 0.000 0.475 66 A N 6.172 128.961 122.820 -0.051 0.000 2.587 66 A HA 0.724 5.045 4.320 0.000 0.000 0.293 66 A C -1.210 176.385 177.584 0.019 0.000 1.087 66 A CA -0.661 51.297 52.037 -0.131 0.000 0.692 66 A CB 1.406 19.931 19.000 -0.791 0.000 1.291 66 A HN 0.759 nan 8.150 nan 0.000 0.407 67 M N 2.486 122.210 119.600 0.207 0.000 2.197 67 M HA 0.412 4.892 4.480 0.000 0.000 0.301 67 M C -1.150 175.409 176.300 0.431 0.000 0.987 67 M CA -0.587 54.923 55.300 0.351 0.000 0.921 67 M CB 1.239 34.086 32.600 0.412 0.000 1.569 67 M HN 0.957 nan 8.290 nan 0.000 0.431 68 D N 2.228 122.910 120.400 0.471 0.000 2.433 68 D HA 0.164 4.804 4.640 0.000 0.000 0.255 68 D C 1.079 177.564 176.300 0.310 0.000 1.226 68 D CA 0.034 54.261 54.000 0.379 0.000 1.015 68 D CB 0.298 41.203 40.800 0.176 0.000 1.091 68 D HN 0.687 nan 8.370 nan 0.000 0.527 69 T N -4.012 110.705 114.554 0.272 0.000 3.025 69 T HA -0.124 4.226 4.350 0.000 0.000 0.270 69 T C 0.723 175.536 174.700 0.189 0.000 1.126 69 T CA 0.828 63.070 62.100 0.237 0.000 1.105 69 T CB -0.283 68.716 68.868 0.220 0.000 0.884 69 T HN 0.368 nan 8.240 nan 0.000 0.522 70 D N 1.013 121.459 120.400 0.077 0.000 2.340 70 D HA 0.236 4.876 4.640 0.000 0.000 0.217 70 D C 1.534 177.616 176.300 -0.363 0.000 1.081 70 D CA 0.621 54.593 54.000 -0.047 0.000 0.842 70 D CB 0.181 40.953 40.800 -0.046 0.000 0.934 70 D HN 0.616 nan 8.370 nan 0.000 0.511 71 G N 1.117 109.688 108.800 -0.382 0.000 2.143 71 G HA2 -0.230 3.730 3.960 0.000 0.000 0.248 71 G HA3 -0.230 3.730 3.960 0.000 0.000 0.248 71 G C 0.183 174.927 174.900 -0.260 0.000 0.991 71 G CA -0.227 44.479 45.100 -0.658 0.000 0.689 71 G HN 0.220 nan 8.290 nan 0.000 0.522 72 L N 0.444 121.623 121.223 -0.073 0.000 2.325 72 L HA 0.562 4.902 4.340 0.000 0.000 0.279 72 L C 1.171 178.140 176.870 0.164 0.000 1.054 72 L CA -0.604 54.243 54.840 0.011 0.000 0.804 72 L CB 1.266 43.328 42.059 0.004 0.000 1.200 72 L HN 0.071 nan 8.230 nan 0.000 0.436 73 L N 3.911 125.217 121.223 0.139 0.000 2.395 73 L HA 0.367 4.707 4.340 0.000 0.000 0.269 73 L C -0.554 176.472 176.870 0.260 0.000 1.133 73 L CA -0.418 54.526 54.840 0.173 0.000 0.812 73 L CB 0.751 42.852 42.059 0.070 0.000 1.125 73 L HN 0.557 nan 8.230 nan 0.000 0.452 74 Y N -0.320 120.021 120.300 0.067 0.000 2.656 74 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 74 Y C -0.318 175.620 175.900 0.063 0.000 1.179 74 Y CA -1.510 56.619 58.100 0.048 0.000 1.050 74 Y CB 0.972 39.459 38.460 0.045 0.000 1.308 74 Y HN 0.481 nan 8.280 nan 0.000 0.456 75 G N 0.980 109.839 108.800 0.098 0.000 2.325 75 G HA2 0.447 4.407 3.960 0.000 0.000 0.298 75 G HA3 0.447 4.407 3.960 0.000 0.000 0.298 75 G C -1.010 173.934 174.900 0.073 0.000 1.134 75 G CA -0.382 44.721 45.100 0.005 0.000 0.876 75 G HN 0.741 nan 8.290 nan 0.000 0.452 76 S N 1.156 116.851 115.700 -0.007 0.000 2.509 76 S HA 0.270 4.740 4.470 0.000 0.000 0.297 76 S C 1.061 175.763 174.600 0.170 0.000 1.118 76 S CA -0.710 57.559 58.200 0.115 0.000 1.074 76 S CB 1.522 64.740 63.200 0.031 0.000 1.038 76 S HN 0.515 nan 8.310 nan 0.000 0.498 77 Q N 1.684 121.581 119.800 0.161 0.000 2.297 77 Q HA 0.047 4.387 4.340 0.000 0.000 0.204 77 Q C 0.893 177.009 176.000 0.194 0.000 0.962 77 Q CA 0.857 56.745 55.803 0.142 0.000 0.879 77 Q CB -0.367 28.429 28.738 0.096 0.000 0.947 77 Q HN 0.870 nan 8.270 nan 0.000 0.462 78 T N -1.783 112.864 114.554 0.156 0.000 2.908 78 T HA 0.446 4.796 4.350 0.000 0.000 0.290 78 T C -2.723 171.856 174.700 -0.201 0.000 1.034 78 T CA -2.217 59.901 62.100 0.029 0.000 1.010 78 T CB 2.837 71.697 68.868 -0.014 0.000 1.068 78 T HN -0.163 nan 8.240 nan 0.000 0.481 79 P HA 0.196 nan 4.420 nan 0.000 0.214 79 P C -0.647 176.460 177.300 -0.323 0.000 1.826 79 P CA -0.388 62.155 63.100 -0.929 0.000 0.977 79 P CB -0.734 29.960 31.700 -1.677 0.000 1.930 80 N N -0.193 118.421 118.700 -0.144 0.000 2.431 80 N HA -0.012 4.728 4.740 0.000 0.000 0.289 80 N C 1.321 176.821 175.510 -0.017 0.000 1.277 80 N CA -0.654 52.364 53.050 -0.052 0.000 0.972 80 N CB -0.008 38.468 38.487 -0.019 0.000 1.143 80 N HN 0.073 nan 8.380 nan 0.000 0.578 81 E N -1.239 118.944 120.200 -0.028 0.000 2.273 81 E HA -0.263 4.087 4.350 0.000 0.000 0.198 81 E C 0.627 177.161 176.600 -0.109 0.000 1.002 81 E CA 1.366 57.726 56.400 -0.067 0.000 0.828 81 E CB -0.444 29.213 29.700 -0.072 0.000 0.747 81 E HN 0.686 nan 8.360 nan 0.000 0.491 82 E N 0.555 120.721 120.200 -0.056 0.000 2.502 82 E HA -0.048 4.302 4.350 0.000 0.000 0.194 82 E C 1.334 177.832 176.600 -0.170 0.000 1.062 82 E CA 1.214 57.579 56.400 -0.059 0.000 0.867 82 E CB 0.286 30.053 29.700 0.111 0.000 0.888 82 E HN 0.513 nan 8.360 nan 0.000 0.510 83 T N -1.910 112.562 114.554 -0.138 0.000 3.069 83 T HA 0.214 4.564 4.350 0.000 0.000 0.252 83 T C 0.684 175.289 174.700 -0.159 0.000 1.053 83 T CA -0.267 61.808 62.100 -0.042 0.000 0.964 83 T CB 0.095 69.038 68.868 0.124 0.000 1.005 83 T HN -0.073 nan 8.240 nan 0.000 0.532 84 L N 2.071 123.042 121.223 -0.420 0.000 2.290 84 L HA 0.557 4.897 4.340 0.000 0.000 0.284 84 L C -0.917 175.550 176.870 -0.673 0.000 1.078 84 L CA -0.872 53.669 54.840 -0.499 0.000 0.815 84 L CB 0.780 42.594 42.059 -0.409 0.000 1.162 84 L HN 0.193 nan 8.230 nan 0.000 0.435 85 F N 3.084 122.961 119.950 -0.122 0.000 2.561 85 F HA 0.478 5.005 4.527 0.000 0.000 0.321 85 F C -0.156 175.644 175.800 0.001 0.000 1.065 85 F CA -0.752 57.244 58.000 -0.007 0.000 0.934 85 F CB 1.624 40.687 39.000 0.106 0.000 1.215 85 F HN 0.130 nan 8.300 nan 0.000 0.471 86 L N 2.036 123.370 121.223 0.186 0.000 2.259 86 L HA 0.341 4.681 4.340 0.000 0.000 0.288 86 L C -0.029 176.884 176.870 0.071 0.000 1.051 86 L CA -0.320 54.578 54.840 0.097 0.000 0.824 86 L CB 0.865 42.960 42.059 0.060 0.000 1.206 86 L HN 0.643 nan 8.230 nan 0.000 0.429 87 E N 5.036 125.256 120.200 0.032 0.000 2.152 87 E HA 0.272 4.622 4.350 0.000 0.000 0.285 87 E C -0.785 175.724 176.600 -0.152 0.000 1.043 87 E CA -0.636 55.669 56.400 -0.158 0.000 0.839 87 E CB 0.672 30.391 29.700 0.032 0.000 1.069 87 E HN 0.425 nan 8.360 nan 0.000 0.399 88 R N 3.301 123.691 120.500 -0.185 0.000 2.795 88 R HA 0.356 4.696 4.340 0.000 0.000 0.275 88 R C -0.705 175.568 176.300 -0.045 0.000 0.981 88 R CA -1.157 54.895 56.100 -0.080 0.000 0.917 88 R CB 1.181 31.501 30.300 0.035 0.000 1.202 88 R HN 0.540 nan 8.270 nan 0.000 0.469 89 L N 1.343 122.555 121.223 -0.019 0.000 2.439 89 L HA 0.287 4.627 4.340 0.000 0.000 0.269 89 L C -0.254 176.670 176.870 0.091 0.000 1.179 89 L CA 0.423 55.276 54.840 0.022 0.000 0.828 89 L CB 0.535 42.598 42.059 0.006 0.000 1.106 89 L HN 0.587 nan 8.230 nan 0.000 0.467 90 E N 2.516 122.803 120.200 0.145 0.000 2.331 90 E HA 0.319 4.669 4.350 0.000 0.000 0.275 90 E C -0.760 175.991 176.600 0.252 0.000 0.895 90 E CA -0.304 56.213 56.400 0.196 0.000 0.753 90 E CB 1.208 31.034 29.700 0.210 0.000 1.216 90 E HN 0.609 nan 8.360 nan 0.000 0.434 91 E N 2.692 123.012 120.200 0.201 0.000 2.440 91 E HA -0.329 4.021 4.350 0.000 0.000 0.246 91 E C -0.667 176.038 176.600 0.174 0.000 1.165 91 E CA 0.812 57.332 56.400 0.200 0.000 0.726 91 E CB -1.572 28.305 29.700 0.295 0.000 1.271 91 E HN 0.793 nan 8.360 nan 0.000 0.397 92 N N -2.149 116.627 118.700 0.127 0.000 2.714 92 N HA -0.287 4.454 4.740 0.000 0.000 0.250 92 N C 0.312 175.894 175.510 0.120 0.000 1.117 92 N CA 1.666 54.771 53.050 0.092 0.000 0.719 92 N CB -0.825 37.701 38.487 0.064 0.000 1.081 92 N HN 0.668 nan 8.380 nan 0.000 0.557 93 H N -2.803 116.248 119.070 -0.033 0.000 1.801 93 H HA 0.231 4.787 4.556 0.000 0.000 0.144 93 H C -0.339 174.882 175.328 -0.177 0.000 1.031 93 H CA 0.144 56.087 56.048 -0.176 0.000 0.932 93 H CB 0.228 29.754 29.762 -0.393 0.000 0.732 93 H HN 0.146 nan 8.280 nan 0.000 0.326 94 Y N 1.026 121.319 120.300 -0.011 0.000 2.289 94 Y HA 0.373 4.924 4.550 0.000 0.000 0.332 94 Y C 0.266 176.163 175.900 -0.005 0.000 1.324 94 Y CA -0.572 57.504 58.100 -0.040 0.000 1.478 94 Y CB 0.386 38.880 38.460 0.055 0.000 1.378 94 Y HN 0.191 nan 8.280 nan 0.000 0.558 95 N N -0.148 118.692 118.700 0.234 0.000 2.399 95 N HA 0.434 5.174 4.740 0.000 0.000 0.295 95 N C -0.920 174.635 175.510 0.075 0.000 1.048 95 N CA -0.626 52.471 53.050 0.078 0.000 0.886 95 N CB 1.557 40.103 38.487 0.098 0.000 1.185 95 N HN 0.651 nan 8.380 nan 0.000 0.487 96 T N -1.524 112.957 114.554 -0.121 0.000 2.924 96 T HA 0.632 4.982 4.350 0.000 0.000 0.291 96 T C -1.161 173.312 174.700 -0.379 0.000 1.045 96 T CA -0.618 61.498 62.100 0.026 0.000 1.015 96 T CB 0.975 69.986 68.868 0.237 0.000 1.103 96 T HN 0.270 nan 8.240 nan 0.000 0.496 97 Y N 0.395 120.847 120.300 0.253 0.000 2.327 97 Y HA 0.572 5.122 4.550 0.000 0.000 0.325 97 Y C -0.191 175.838 175.900 0.215 0.000 0.999 97 Y CA -1.164 57.022 58.100 0.142 0.000 1.195 97 Y CB 1.302 39.678 38.460 -0.141 0.000 1.132 97 Y HN 0.573 nan 8.280 nan 0.000 0.455 98 I N 2.209 122.907 120.570 0.214 0.000 2.392 98 I HA 0.235 4.405 4.170 0.000 0.000 0.295 98 I C 0.355 176.591 176.117 0.198 0.000 0.985 98 I CA -0.862 60.440 61.300 0.002 0.000 1.221 98 I CB 1.770 39.608 38.000 -0.270 0.000 1.366 98 I HN 0.534 nan 8.210 nan 0.000 0.467 99 S N 5.669 121.485 115.700 0.194 0.000 2.546 99 S HA -0.030 4.441 4.470 0.000 0.000 0.290 99 S C 1.157 175.674 174.600 -0.139 0.000 1.262 99 S CA -0.017 58.180 58.200 -0.005 0.000 1.083 99 S CB 0.407 63.730 63.200 0.205 0.000 0.859 99 S HN 0.763 nan 8.310 nan 0.000 0.495 100 K N 4.576 124.809 120.400 -0.278 0.000 2.025 100 K HA -0.120 4.201 4.320 0.000 0.000 0.207 100 K C 2.139 178.595 176.600 -0.240 0.000 1.049 100 K CA 1.526 57.685 56.287 -0.214 0.000 0.933 100 K CB -0.269 32.095 32.500 -0.227 0.000 0.714 100 K HN 0.742 nan 8.250 nan 0.000 0.438 101 K N -0.313 119.895 120.400 -0.320 0.000 2.103 101 K HA -0.172 4.148 4.320 0.000 0.000 0.207 101 K C 0.779 177.022 176.600 -0.595 0.000 1.048 101 K CA 1.475 57.493 56.287 -0.447 0.000 0.930 101 K CB -0.009 32.169 32.500 -0.538 0.000 0.716 101 K HN 0.362 nan 8.250 nan 0.000 0.444 102 H N -0.830 118.127 119.070 -0.188 0.000 2.488 102 H HA 0.245 4.802 4.556 0.000 0.000 0.294 102 H C 1.110 176.245 175.328 -0.322 0.000 1.088 102 H CA 0.384 56.232 56.048 -0.334 0.000 1.086 102 H CB 0.731 30.231 29.762 -0.436 0.000 1.569 102 H HN 0.292 nan 8.280 nan 0.000 0.548 103 A N 1.593 124.312 122.820 -0.169 0.000 1.908 103 A HA -0.206 4.114 4.320 0.000 0.000 0.218 103 A C 2.324 179.824 177.584 -0.140 0.000 1.181 103 A CA 1.762 53.712 52.037 -0.145 0.000 0.627 103 A CB -0.067 18.868 19.000 -0.108 0.000 0.818 103 A HN 0.437 nan 8.150 nan 0.000 0.445 104 E N 0.873 120.986 120.200 -0.145 0.000 2.338 104 E HA -0.176 4.174 4.350 0.000 0.000 0.197 104 E C 1.150 177.665 176.600 -0.143 0.000 1.007 104 E CA 1.410 57.743 56.400 -0.113 0.000 0.849 104 E CB -0.370 29.268 29.700 -0.103 0.000 0.774 104 E HN 0.692 nan 8.360 nan 0.000 0.506 105 K N 0.322 120.556 120.400 -0.278 0.000 2.404 105 K HA 0.083 4.403 4.320 0.000 0.000 0.194 105 K C -0.191 176.311 176.600 -0.163 0.000 1.023 105 K CA 0.180 56.243 56.287 -0.373 0.000 1.094 105 K CB 0.019 31.890 32.500 -1.048 0.000 0.841 105 K HN -0.045 nan 8.250 nan 0.000 0.523 106 N N 0.447 119.076 118.700 -0.118 0.000 2.740 106 N HA -0.151 4.589 4.740 0.000 0.000 0.248 106 N C -1.612 173.938 175.510 0.067 0.000 1.062 106 N CA 0.703 53.701 53.050 -0.087 0.000 0.704 106 N CB -1.189 37.380 38.487 0.138 0.000 0.968 106 N HN 0.260 nan 8.380 nan 0.000 0.547 107 W N 0.599 121.792 121.300 -0.178 0.000 2.331 107 W HA 0.480 5.140 4.660 0.000 0.000 0.306 107 W C 0.391 176.827 176.519 -0.138 0.000 1.162 107 W CA -0.562 56.754 57.345 -0.048 0.000 1.232 107 W CB -0.344 29.130 29.460 0.024 0.000 1.235 107 W HN -0.021 nan 8.180 nan 0.000 0.479 108 F N 1.361 121.450 119.950 0.232 0.000 2.483 108 F HA 0.485 5.012 4.527 0.000 0.000 0.329 108 F C 0.405 176.302 175.800 0.162 0.000 1.064 108 F CA -1.339 56.764 58.000 0.172 0.000 0.986 108 F CB 0.597 39.637 39.000 0.067 0.000 1.218 108 F HN -0.264 nan 8.300 nan 0.000 0.484 109 V N 1.442 121.583 119.914 0.377 0.000 2.614 109 V HA 0.672 4.792 4.120 0.000 0.000 0.291 109 V C 0.361 176.661 176.094 0.343 0.000 1.049 109 V CA 0.029 62.445 62.300 0.194 0.000 1.038 109 V CB 0.650 32.413 31.823 -0.099 0.000 0.980 109 V HN 0.907 nan 8.190 nan 0.000 0.481 110 G N 4.192 113.146 108.800 0.257 0.000 2.673 110 G HA2 0.645 4.605 3.960 0.000 0.000 0.292 110 G HA3 0.645 4.605 3.960 0.000 0.000 0.292 110 G C -1.849 173.117 174.900 0.111 0.000 1.450 110 G CA -0.725 44.508 45.100 0.221 0.000 0.837 110 G HN 0.573 nan 8.290 nan 0.000 0.505 111 L N 0.998 122.220 121.223 -0.003 0.000 2.385 111 L HA 0.491 4.831 4.340 0.000 0.000 0.273 111 L C 0.375 177.166 176.870 -0.132 0.000 0.990 111 L CA -0.955 53.846 54.840 -0.064 0.000 0.821 111 L CB 2.381 44.406 42.059 -0.056 0.000 1.279 111 L HN 0.434 nan 8.230 nan 0.000 0.412 112 K N 1.474 121.797 120.400 -0.128 0.000 2.132 112 K HA 0.195 4.515 4.320 0.000 0.000 0.240 112 K C 0.647 177.181 176.600 -0.110 0.000 1.036 112 K CA -0.447 55.768 56.287 -0.119 0.000 0.888 112 K CB 0.917 33.355 32.500 -0.103 0.000 1.071 112 K HN 0.434 nan 8.250 nan 0.000 0.502 113 K N 0.888 121.248 120.400 -0.066 0.000 2.211 113 K HA -0.145 4.175 4.320 0.000 0.000 0.203 113 K C 1.279 177.914 176.600 0.059 0.000 1.050 113 K CA 1.614 57.904 56.287 0.004 0.000 0.945 113 K CB -0.183 32.308 32.500 -0.015 0.000 0.732 113 K HN 0.506 nan 8.250 nan 0.000 0.451 114 N N -0.330 118.344 118.700 -0.043 0.000 2.461 114 N HA -0.000 4.740 4.740 0.000 0.000 0.188 114 N C 0.967 176.337 175.510 -0.233 0.000 1.134 114 N CA 0.892 53.908 53.050 -0.057 0.000 0.878 114 N CB 0.494 38.949 38.487 -0.053 0.000 0.972 114 N HN 0.211 nan 8.380 nan 0.000 0.456 115 G N -0.768 107.700 108.800 -0.553 0.000 2.195 115 G HA2 -0.305 3.655 3.960 0.000 0.000 0.246 115 G HA3 -0.305 3.655 3.960 0.000 0.000 0.246 115 G C 0.157 174.826 174.900 -0.386 0.000 0.984 115 G CA 0.358 44.896 45.100 -0.936 0.000 0.633 115 G HN 0.877 nan 8.290 nan 0.000 0.525 116 S N 0.008 115.572 115.700 -0.227 0.000 2.601 116 S HA 0.562 5.032 4.470 0.000 0.000 0.271 116 S C 1.075 175.611 174.600 -0.106 0.000 1.305 116 S CA -0.078 58.044 58.200 -0.130 0.000 1.022 116 S CB 1.279 64.424 63.200 -0.091 0.000 0.940 116 S HN 1.733 nan 8.310 nan 0.000 0.525 117 C N 2.056 121.317 119.300 -0.065 0.000 2.605 117 C HA 0.550 5.010 4.460 0.000 0.000 0.404 117 C C 0.411 175.374 174.990 -0.045 0.000 1.284 117 C CA -1.127 57.869 59.018 -0.037 0.000 2.199 117 C CB -0.652 27.080 27.740 -0.013 0.000 2.647 117 C HN 0.879 nan 8.230 nan 0.000 0.604 118 K N 1.574 121.953 120.400 -0.036 0.000 2.126 118 K HA 0.360 4.680 4.320 0.000 0.000 0.257 118 K C 0.104 176.662 176.600 -0.070 0.000 1.007 118 K CA -0.230 56.023 56.287 -0.057 0.000 0.928 118 K CB 0.681 33.147 32.500 -0.058 0.000 1.013 118 K HN 0.708 nan 8.250 nan 0.000 0.473 119 R N 0.255 120.686 120.500 -0.115 0.000 2.349 119 R HA 0.097 4.437 4.340 0.000 0.000 0.299 119 R C 1.437 177.562 176.300 -0.292 0.000 1.027 119 R CA -0.211 55.773 56.100 -0.193 0.000 0.958 119 R CB 1.100 31.279 30.300 -0.201 0.000 1.047 119 R HN 0.916 nan 8.270 nan 0.000 0.468 120 G N 4.049 112.565 108.800 -0.474 0.000 2.624 120 G HA2 -0.256 3.705 3.960 0.000 0.000 0.221 120 G HA3 -0.256 3.705 3.960 0.000 0.000 0.221 120 G C -1.009 173.395 174.900 -0.827 0.000 1.169 120 G CA 0.783 45.447 45.100 -0.727 0.000 0.771 120 G HN 0.485 nan 8.290 nan 0.000 0.598 121 P HA -0.015 nan 4.420 nan 0.000 0.225 121 P C 1.723 178.992 177.300 -0.051 0.000 1.148 121 P CA 0.737 63.667 63.100 -0.283 0.000 0.779 121 P CB 0.165 31.738 31.700 -0.213 0.000 0.780 122 R N -0.906 119.531 120.500 -0.105 0.000 2.334 122 R HA 0.151 4.491 4.340 0.000 0.000 0.216 122 R C 0.865 177.141 176.300 -0.041 0.000 0.905 122 R CA 0.498 56.578 56.100 -0.033 0.000 1.064 122 R CB -0.532 29.727 30.300 -0.068 0.000 1.046 122 R HN 0.295 nan 8.270 nan 0.000 0.508 123 T N -0.620 113.928 114.554 -0.009 0.000 2.944 123 T HA 0.550 4.900 4.350 0.000 0.000 0.284 123 T C -0.327 174.440 174.700 0.112 0.000 1.010 123 T CA -0.602 61.472 62.100 -0.043 0.000 1.025 123 T CB 1.698 70.644 68.868 0.130 0.000 1.079 123 T HN 0.468 nan 8.240 nan 0.000 0.516 124 H N -2.304 116.781 119.070 0.025 0.000 2.951 124 H HA 0.390 4.946 4.556 0.000 0.000 0.292 124 H C -1.903 173.287 175.328 -0.229 0.000 1.412 124 H CA -1.236 54.859 56.048 0.078 0.000 1.206 124 H CB -0.548 29.297 29.762 0.139 0.000 1.862 124 H HN 0.571 nan 8.280 nan 0.000 0.502 125 Y N 0.872 121.279 120.300 0.180 0.000 2.702 125 Y HA 0.281 4.831 4.550 0.000 0.000 0.336 125 Y C 2.008 177.958 175.900 0.082 0.000 1.235 125 Y CA 2.592 60.698 58.100 0.009 0.000 1.492 125 Y CB 0.411 38.969 38.460 0.163 0.000 1.308 125 Y HN 1.190 nan 8.280 nan 0.000 0.589 126 G N 1.168 110.060 108.800 0.153 0.000 2.254 126 G HA2 -0.227 3.734 3.960 0.000 0.000 0.225 126 G HA3 -0.227 3.734 3.960 0.000 0.000 0.225 126 G C 0.169 175.057 174.900 -0.019 0.000 1.003 126 G CA -0.139 45.017 45.100 0.095 0.000 0.622 126 G HN 0.551 nan 8.290 nan 0.000 0.507 127 Q N 0.135 119.845 119.800 -0.152 0.000 2.368 127 Q HA 0.486 4.826 4.340 0.000 0.000 0.237 127 Q C 0.958 176.799 176.000 -0.265 0.000 0.987 127 Q CA -0.346 55.311 55.803 -0.244 0.000 0.896 127 Q CB 0.712 29.203 28.738 -0.412 0.000 1.241 127 Q HN 0.072 nan 8.270 nan 0.000 0.485 128 K N 0.594 120.843 120.400 -0.251 0.000 2.314 128 K HA 0.046 4.366 4.320 0.000 0.000 0.198 128 K C 1.616 178.001 176.600 -0.357 0.000 1.045 128 K CA 0.687 56.793 56.287 -0.302 0.000 0.988 128 K CB 0.017 32.373 32.500 -0.239 0.000 0.783 128 K HN 0.653 nan 8.250 nan 0.000 0.484 129 A N 1.925 124.558 122.820 -0.311 0.000 2.070 129 A HA -0.097 4.224 4.320 0.000 0.000 0.220 129 A C 1.956 179.339 177.584 -0.335 0.000 1.159 129 A CA 1.058 52.911 52.037 -0.307 0.000 0.656 129 A CB -0.684 18.182 19.000 -0.224 0.000 0.800 129 A HN 0.430 nan 8.150 nan 0.000 0.453 130 I N -3.316 117.057 120.570 -0.328 0.000 3.793 130 I HA 0.306 4.476 4.170 0.000 0.000 0.315 130 I C -0.251 175.771 176.117 -0.158 0.000 1.275 130 I CA -0.187 61.003 61.300 -0.184 0.000 1.214 130 I CB -0.088 37.674 38.000 -0.396 0.000 1.018 130 I HN -0.022 nan 8.210 nan 0.000 0.439 131 L N 2.067 123.033 121.223 -0.428 0.000 2.265 131 L HA 0.461 4.801 4.340 0.000 0.000 0.288 131 L C -0.971 175.593 176.870 -0.510 0.000 1.058 131 L CA -0.178 54.419 54.840 -0.406 0.000 0.809 131 L CB 0.683 42.279 42.059 -0.772 0.000 1.179 131 L HN 0.015 nan 8.230 nan 0.000 0.429 132 F N 3.514 123.520 119.950 0.094 0.000 2.546 132 F HA 0.586 5.113 4.527 0.000 0.000 0.320 132 F C -0.367 175.604 175.800 0.286 0.000 1.076 132 F CA -0.783 57.328 58.000 0.184 0.000 0.928 132 F CB 2.066 41.221 39.000 0.259 0.000 1.189 132 F HN 0.174 nan 8.300 nan 0.000 0.465 133 L N 5.346 126.853 121.223 0.474 0.000 2.381 133 L HA 0.622 4.963 4.340 0.000 0.000 0.274 133 L C -2.583 174.488 176.870 0.335 0.000 0.988 133 L CA -2.382 52.664 54.840 0.342 0.000 0.824 133 L CB 1.904 44.163 42.059 0.333 0.000 1.263 133 L HN 0.205 nan 8.230 nan 0.000 0.410 134 P HA 0.272 nan 4.420 nan 0.000 0.282 134 P C -1.261 176.138 177.300 0.166 0.000 1.262 134 P CA -0.088 63.140 63.100 0.214 0.000 0.773 134 P CB 0.955 32.760 31.700 0.175 0.000 0.879 135 L N 5.335 126.664 121.223 0.177 0.000 2.354 135 L HA 0.549 4.889 4.340 0.000 0.000 0.264 135 L C -2.171 174.741 176.870 0.071 0.000 1.008 135 L CA -2.845 52.067 54.840 0.121 0.000 0.819 135 L CB 2.601 44.751 42.059 0.152 0.000 1.339 135 L HN 0.178 nan 8.230 nan 0.000 0.420 136 P HA 0.088 nan 4.420 nan 0.000 0.272 136 P C -0.286 177.000 177.300 -0.023 0.000 1.223 136 P CA -0.237 62.868 63.100 0.009 0.000 0.784 136 P CB 1.135 32.836 31.700 0.003 0.000 0.923 137 V N 0.000 119.893 119.914 -0.036 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 137 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556