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 3fjk_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLCMDTD GLLYGSQTPN EECLFLERLE 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 0.000 175.816 175.800 0.027 0.000 0.967 1 F CA 0.000 58.018 58.000 0.030 0.000 1.383 1 F CB 0.000 39.013 39.000 0.021 0.000 1.145 2 N N 3.247 121.963 118.700 0.027 0.000 2.406 2 N HA 0.433 5.174 4.740 0.001 0.000 0.251 2 N C -0.519 174.922 175.510 -0.115 0.000 1.069 2 N CA 0.120 53.154 53.050 -0.027 0.000 0.947 2 N CB 1.477 39.966 38.487 0.003 0.000 1.111 2 N HN 0.307 nan 8.380 nan 0.000 0.497 3 L N 3.772 124.891 121.223 -0.174 0.000 2.334 3 L HA 0.543 4.884 4.340 0.001 0.000 0.275 3 L C -1.809 175.007 176.870 -0.091 0.000 1.036 3 L CA -1.802 52.925 54.840 -0.189 0.000 0.807 3 L CB 1.425 43.318 42.059 -0.276 0.000 1.231 3 L HN 0.241 nan 8.230 nan 0.000 0.438 4 P HA 0.290 nan 4.420 nan 0.000 0.276 4 P C -2.452 174.831 177.300 -0.028 0.000 1.252 4 P CA -1.098 61.993 63.100 -0.016 0.000 0.802 4 P CB 0.417 32.128 31.700 0.018 0.000 1.035 5 P HA 0.075 nan 4.420 nan 0.000 0.285 5 P C 0.371 177.626 177.300 -0.076 0.000 1.372 5 P CA 0.512 63.588 63.100 -0.040 0.000 0.764 5 P CB -0.706 30.983 31.700 -0.018 0.000 1.744 6 G N 0.499 109.260 108.800 -0.066 0.000 3.147 6 G HA2 -0.189 3.772 3.960 0.001 0.000 0.605 6 G HA3 -0.189 3.772 3.960 0.001 0.000 0.605 6 G C -0.247 174.503 174.900 -0.250 0.000 1.632 6 G CA 0.168 45.210 45.100 -0.098 0.000 1.148 6 G HN 1.054 nan 8.290 nan 0.000 0.587 7 N N -1.309 117.253 118.700 -0.230 0.000 2.592 7 N HA 0.678 5.419 4.740 0.001 0.000 0.292 7 N C 0.088 175.413 175.510 -0.308 0.000 1.260 7 N CA -0.941 51.889 53.050 -0.367 0.000 0.910 7 N CB 0.793 39.186 38.487 -0.157 0.000 1.257 7 N HN 0.432 nan 8.380 nan 0.000 0.569 8 Y N -1.495 118.838 120.300 0.054 0.000 2.555 8 Y HA 0.429 4.980 4.550 0.001 0.000 0.259 8 Y C 1.261 177.191 175.900 0.049 0.000 1.179 8 Y CA -0.587 57.549 58.100 0.060 0.000 1.230 8 Y CB -0.020 38.484 38.460 0.074 0.000 1.146 8 Y HN 0.510 nan 8.280 nan 0.000 0.526 9 K N 1.056 121.534 120.400 0.131 0.000 2.057 9 K HA -0.077 4.243 4.320 0.001 0.000 0.207 9 K C 0.283 176.930 176.600 0.078 0.000 1.049 9 K CA 1.266 57.607 56.287 0.091 0.000 0.931 9 K CB 0.081 32.610 32.500 0.048 0.000 0.714 9 K HN 0.206 nan 8.250 nan 0.000 0.440 10 K N 1.079 121.521 120.400 0.070 0.000 2.203 10 K HA 0.290 4.610 4.320 0.001 0.000 0.251 10 K C -2.595 174.043 176.600 0.062 0.000 0.944 10 K CA -2.293 54.026 56.287 0.052 0.000 0.829 10 K CB 1.516 34.036 32.500 0.033 0.000 1.125 10 K HN -0.103 nan 8.250 nan 0.000 0.430 11 P HA 0.046 nan 4.420 nan 0.000 0.270 11 P C -0.879 176.443 177.300 0.036 0.000 1.223 11 P CA -0.034 63.085 63.100 0.033 0.000 0.785 11 P CB 0.760 32.463 31.700 0.005 0.000 0.923 12 K N 0.692 121.115 120.400 0.039 0.000 2.495 12 K HA 0.559 4.879 4.320 0.001 0.000 0.268 12 K C -0.462 176.164 176.600 0.043 0.000 1.008 12 K CA -0.912 55.406 56.287 0.052 0.000 0.882 12 K CB 1.531 34.087 32.500 0.095 0.000 1.443 12 K HN 0.416 nan 8.250 nan 0.000 0.447 13 L N 1.714 122.984 121.223 0.079 0.000 2.325 13 L HA 0.529 4.869 4.340 0.001 0.000 0.278 13 L C -0.307 176.720 176.870 0.262 0.000 1.023 13 L CA -0.983 53.935 54.840 0.130 0.000 0.811 13 L CB 1.088 43.181 42.059 0.056 0.000 1.249 13 L HN 0.269 nan 8.230 nan 0.000 0.431 14 L N 3.328 124.728 121.223 0.295 0.000 2.301 14 L HA 0.341 4.681 4.340 0.001 0.000 0.278 14 L C -0.904 176.288 176.870 0.537 0.000 1.022 14 L CA -0.523 54.510 54.840 0.322 0.000 0.854 14 L CB 0.838 42.885 42.059 -0.021 0.000 1.226 14 L HN 0.472 nan 8.230 nan 0.000 0.429 15 Y N 3.447 123.978 120.300 0.384 0.000 2.308 15 Y HA 0.302 4.852 4.550 0.001 0.000 0.329 15 Y C -0.202 175.691 175.900 -0.011 0.000 1.111 15 Y CA -0.398 57.751 58.100 0.082 0.000 1.179 15 Y CB 1.357 39.824 38.460 0.011 0.000 1.201 15 Y HN 0.562 nan 8.280 nan 0.000 0.483 16 C N 6.089 124.865 119.300 -0.873 0.000 2.281 16 C HA 0.323 4.783 4.460 0.001 0.000 0.323 16 C C 1.494 175.818 174.990 -1.109 0.000 1.270 16 C CA -0.141 58.282 59.018 -0.990 0.000 1.559 16 C CB -0.115 27.100 27.740 -0.876 0.000 2.239 16 C HN 1.108 nan 8.230 nan 0.000 0.488 17 S N 3.438 118.660 115.700 -0.797 0.000 2.382 17 S HA -0.147 4.324 4.470 0.001 0.000 0.228 17 S C 1.956 176.334 174.600 -0.371 0.000 1.027 17 S CA 2.064 59.988 58.200 -0.460 0.000 0.991 17 S CB -0.392 62.666 63.200 -0.238 0.000 0.823 17 S HN 0.946 nan 8.310 nan 0.000 0.469 18 N N 0.995 119.457 118.700 -0.397 0.000 2.073 18 N HA -0.144 4.597 4.740 0.001 0.000 0.199 18 N C 1.229 176.630 175.510 -0.180 0.000 1.023 18 N CA 2.244 55.135 53.050 -0.265 0.000 0.880 18 N CB -0.658 37.658 38.487 -0.285 0.000 1.052 18 N HN 0.406 nan 8.380 nan 0.000 0.449 19 G N -3.369 105.331 108.800 -0.168 0.000 3.528 19 G HA2 0.390 4.350 3.960 0.001 0.000 0.266 19 G HA3 0.390 4.350 3.960 0.001 0.000 0.266 19 G C 0.503 175.217 174.900 -0.309 0.000 1.004 19 G CA 0.276 45.337 45.100 -0.065 0.000 0.853 19 G HN 0.688 nan 8.290 nan 0.000 0.501 20 G N 0.377 108.908 108.800 -0.448 0.000 2.225 20 G HA2 -0.239 3.721 3.960 0.001 0.000 0.264 20 G HA3 -0.239 3.721 3.960 0.001 0.000 0.264 20 G C -0.129 174.334 174.900 -0.728 0.000 1.060 20 G CA 0.243 45.001 45.100 -0.569 0.000 0.833 20 G HN 0.733 nan 8.290 nan 0.000 0.498 21 H N -1.426 117.300 119.070 -0.574 0.000 2.499 21 H HA 0.686 5.243 4.556 0.001 0.000 0.340 21 H C -0.154 174.911 175.328 -0.439 0.000 1.148 21 H CA -0.627 55.197 56.048 -0.373 0.000 1.215 21 H CB 0.908 30.561 29.762 -0.183 0.000 1.529 21 H HN 0.126 nan 8.280 nan 0.000 0.510 22 F N 1.519 121.569 119.950 0.167 0.000 2.404 22 F HA 0.174 4.701 4.527 0.001 0.000 0.339 22 F C 0.027 175.912 175.800 0.142 0.000 1.105 22 F CA -0.933 57.170 58.000 0.172 0.000 1.087 22 F CB 0.785 39.880 39.000 0.159 0.000 1.143 22 F HN 0.303 nan 8.300 nan 0.000 0.491 23 L N 4.572 125.973 121.223 0.297 0.000 2.453 23 L HA 0.274 4.614 4.340 0.001 0.000 0.272 23 L C -0.122 176.814 176.870 0.109 0.000 1.182 23 L CA 0.339 55.261 54.840 0.137 0.000 0.858 23 L CB 0.100 42.137 42.059 -0.037 0.000 1.120 23 L HN 0.711 nan 8.230 nan 0.000 0.474 24 R N 5.268 125.812 120.500 0.072 0.000 2.621 24 R HA 0.585 4.926 4.340 0.001 0.000 0.284 24 R C -1.550 174.766 176.300 0.027 0.000 0.998 24 R CA -0.642 55.502 56.100 0.072 0.000 0.895 24 R CB 1.124 31.490 30.300 0.110 0.000 1.195 24 R HN 0.741 nan 8.270 nan 0.000 0.450 25 I N 6.417 127.001 120.570 0.023 0.000 2.359 25 I HA 0.241 4.411 4.170 0.001 0.000 0.284 25 I C -0.056 176.027 176.117 -0.057 0.000 1.018 25 I CA -0.652 60.641 61.300 -0.012 0.000 1.173 25 I CB 1.340 39.326 38.000 -0.023 0.000 1.326 25 I HN 0.444 nan 8.210 nan 0.000 0.462 26 L N 7.663 128.821 121.223 -0.107 0.000 2.436 26 L HA 0.199 4.540 4.340 0.001 0.000 0.265 26 L C -1.238 175.482 176.870 -0.251 0.000 1.168 26 L CA -1.349 53.332 54.840 -0.266 0.000 0.815 26 L CB 0.429 42.385 42.059 -0.172 0.000 1.109 26 L HN 0.298 nan 8.230 nan 0.000 0.462 27 P HA -0.206 nan 4.420 nan 0.000 0.216 27 P C 0.642 177.893 177.300 -0.082 0.000 1.154 27 P CA 1.286 64.279 63.100 -0.180 0.000 0.865 27 P CB -0.014 31.589 31.700 -0.161 0.000 0.789 28 D N -1.848 118.506 120.400 -0.077 0.000 2.378 28 D HA 0.026 4.666 4.640 0.001 0.000 0.227 28 D C 1.402 177.699 176.300 -0.004 0.000 1.012 28 D CA 0.876 54.857 54.000 -0.032 0.000 0.905 28 D CB -1.092 39.690 40.800 -0.030 0.000 0.895 28 D HN 0.288 nan 8.370 nan 0.000 0.532 29 G N -0.974 107.825 108.800 -0.002 0.000 2.175 29 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 29 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 29 G C 0.438 175.378 174.900 0.067 0.000 0.982 29 G CA 0.216 45.350 45.100 0.056 0.000 0.641 29 G HN 0.473 nan 8.290 nan 0.000 0.527 30 T N 0.803 115.368 114.554 0.018 0.000 2.919 30 T HA 0.480 4.830 4.350 0.001 0.000 0.302 30 T C 0.254 174.962 174.700 0.012 0.000 1.031 30 T CA 0.365 62.475 62.100 0.017 0.000 1.127 30 T CB 2.077 70.939 68.868 -0.010 0.000 0.952 30 T HN 0.544 nan 8.240 nan 0.000 0.540 31 V N 4.936 124.864 119.914 0.024 0.000 2.487 31 V HA 0.612 4.732 4.120 0.001 0.000 0.298 31 V C -0.462 175.631 176.094 -0.002 0.000 1.028 31 V CA -0.763 61.542 62.300 0.009 0.000 0.860 31 V CB 1.850 33.682 31.823 0.015 0.000 0.991 31 V HN 1.098 nan 8.190 nan 0.000 0.427 32 D N 3.021 123.419 120.400 -0.004 0.000 2.970 32 D HA 0.521 5.161 4.640 0.001 0.000 0.344 32 D C -0.280 176.019 176.300 -0.002 0.000 1.365 32 D CA -0.271 53.718 54.000 -0.019 0.000 0.910 32 D CB 1.595 42.382 40.800 -0.022 0.000 1.445 32 D HN 0.692 nan 8.370 nan 0.000 0.532 33 G N -1.582 107.192 108.800 -0.044 0.000 2.453 33 G HA2 0.558 4.519 3.960 0.001 0.000 0.323 33 G HA3 0.558 4.519 3.960 0.001 0.000 0.323 33 G C -1.112 173.879 174.900 0.152 0.000 1.198 33 G CA -0.458 44.654 45.100 0.020 0.000 0.959 33 G HN 0.542 nan 8.290 nan 0.000 0.482 34 T N -0.509 114.217 114.554 0.287 0.000 2.916 34 T HA 0.409 4.760 4.350 0.001 0.000 0.305 34 T C 0.605 175.481 174.700 0.294 0.000 1.119 34 T CA -0.728 61.556 62.100 0.307 0.000 1.008 34 T CB 1.506 70.506 68.868 0.221 0.000 1.129 34 T HN 0.391 nan 8.240 nan 0.000 0.480 35 R N 1.429 122.038 120.500 0.182 0.000 2.317 35 R HA 0.140 4.481 4.340 0.001 0.000 0.208 35 R C -0.362 176.102 176.300 0.275 0.000 0.914 35 R CA -0.132 56.043 56.100 0.124 0.000 1.060 35 R CB 0.112 30.387 30.300 -0.042 0.000 1.015 35 R HN 0.521 nan 8.270 nan 0.000 0.498 36 D N 0.985 121.539 120.400 0.257 0.000 2.347 36 D HA 0.069 4.709 4.640 0.001 0.000 0.235 36 D C 0.844 177.212 176.300 0.114 0.000 1.149 36 D CA -0.158 53.945 54.000 0.171 0.000 0.850 36 D CB 0.787 41.650 40.800 0.104 0.000 1.061 36 D HN -0.116 nan 8.370 nan 0.000 0.487 37 R N 2.017 122.536 120.500 0.031 0.000 2.280 37 R HA -0.018 4.322 4.340 0.001 0.000 0.207 37 R C 1.379 177.578 176.300 -0.169 0.000 1.043 37 R CA 0.538 56.494 56.100 -0.239 0.000 1.006 37 R CB 0.128 30.304 30.300 -0.208 0.000 0.885 37 R HN 0.367 nan 8.270 nan 0.000 0.467 38 S N 0.423 116.081 115.700 -0.071 0.000 2.446 38 S HA -0.069 4.402 4.470 0.001 0.000 0.225 38 S C 0.701 175.263 174.600 -0.064 0.000 1.016 38 S CA 0.012 58.176 58.200 -0.061 0.000 0.943 38 S CB -0.075 63.109 63.200 -0.027 0.000 0.786 38 S HN 0.290 nan 8.310 nan 0.000 0.508 39 D N 1.794 122.172 120.400 -0.037 0.000 2.571 39 D HA -0.061 4.580 4.640 0.001 0.000 0.231 39 D C 0.650 176.893 176.300 -0.095 0.000 1.133 39 D CA 0.358 54.344 54.000 -0.023 0.000 0.862 39 D CB 0.606 41.435 40.800 0.047 0.000 1.179 39 D HN 0.171 nan 8.370 nan 0.000 0.474 40 Q N 2.511 122.202 119.800 -0.182 0.000 2.331 40 Q HA -0.084 4.257 4.340 0.001 0.000 0.203 40 Q C 0.912 176.686 176.000 -0.376 0.000 0.944 40 Q CA 0.950 56.567 55.803 -0.311 0.000 0.892 40 Q CB -0.135 28.351 28.738 -0.419 0.000 0.983 40 Q HN 0.627 nan 8.270 nan 0.000 0.482 41 H N 0.289 119.348 119.070 -0.018 0.000 2.538 41 H HA 0.173 4.730 4.556 0.001 0.000 0.286 41 H C 1.583 176.902 175.328 -0.015 0.000 1.035 41 H CA 0.023 56.060 56.048 -0.018 0.000 1.169 41 H CB -0.071 29.686 29.762 -0.008 0.000 1.417 41 H HN 0.243 nan 8.280 nan 0.000 0.567 42 I N -2.453 118.137 120.570 0.034 0.000 3.956 42 I HA 0.187 4.358 4.170 0.001 0.000 0.333 42 I C -0.282 175.825 176.117 -0.017 0.000 1.302 42 I CA -0.312 61.007 61.300 0.032 0.000 1.122 42 I CB 0.378 38.399 38.000 0.034 0.000 1.013 42 I HN -0.121 nan 8.210 nan 0.000 0.405 43 Q N 2.967 122.740 119.800 -0.044 0.000 2.344 43 Q HA 0.554 4.894 4.340 0.001 0.000 0.253 43 Q C -0.941 175.036 176.000 -0.039 0.000 1.050 43 Q CA 0.488 56.260 55.803 -0.051 0.000 0.912 43 Q CB 1.170 29.867 28.738 -0.067 0.000 1.258 43 Q HN 0.474 nan 8.270 nan 0.000 0.443 44 L N 1.911 123.115 121.223 -0.032 0.000 2.334 44 L HA 0.534 4.875 4.340 0.001 0.000 0.276 44 L C -0.198 176.657 176.870 -0.024 0.000 1.014 44 L CA -1.217 53.596 54.840 -0.046 0.000 0.815 44 L CB 1.691 43.707 42.059 -0.071 0.000 1.268 44 L HN 0.386 nan 8.230 nan 0.000 0.428 45 Q N 2.602 122.383 119.800 -0.032 0.000 2.333 45 Q HA 0.545 4.886 4.340 0.001 0.000 0.265 45 Q C -1.485 174.525 176.000 0.016 0.000 0.989 45 Q CA -0.341 55.464 55.803 0.005 0.000 0.842 45 Q CB 1.612 30.346 28.738 -0.006 0.000 1.262 45 Q HN 0.449 nan 8.270 nan 0.000 0.451 46 L N 2.582 123.836 121.223 0.052 0.000 2.343 46 L HA 0.703 5.044 4.340 0.001 0.000 0.275 46 L C -0.316 176.501 176.870 -0.089 0.000 1.056 46 L CA 0.151 54.984 54.840 -0.011 0.000 0.804 46 L CB 1.829 43.908 42.059 0.034 0.000 1.203 46 L HN 0.869 nan 8.230 nan 0.000 0.440 47 S N 1.153 116.756 115.700 -0.161 0.000 2.569 47 S HA 0.934 5.405 4.470 0.001 0.000 0.280 47 S C -0.760 173.685 174.600 -0.258 0.000 1.111 47 S CA -0.789 57.334 58.200 -0.128 0.000 0.887 47 S CB 1.749 65.016 63.200 0.112 0.000 1.095 47 S HN 0.760 nan 8.310 nan 0.000 0.476 48 A N 0.876 123.572 122.820 -0.207 0.000 2.303 48 A HA 0.769 5.090 4.320 0.001 0.000 0.317 48 A C 0.511 178.119 177.584 0.040 0.000 1.149 48 A CA -0.359 51.599 52.037 -0.131 0.000 0.822 48 A CB 0.970 20.004 19.000 0.056 0.000 1.131 48 A HN 0.942 nan 8.150 nan 0.000 0.493 49 E N 1.061 121.251 120.200 -0.017 0.000 3.416 49 E HA 0.327 4.678 4.350 0.001 0.000 0.363 49 E C 0.593 177.222 176.600 0.049 0.000 0.572 49 E CA 0.546 56.977 56.400 0.052 0.000 1.746 49 E CB -0.066 29.598 29.700 -0.060 0.000 2.273 49 E HN 0.566 nan 8.360 nan 0.000 0.514 50 S N -0.288 115.430 115.700 0.030 0.000 2.655 50 S HA 0.297 4.767 4.470 0.001 0.000 0.265 50 S C -0.468 174.187 174.600 0.093 0.000 1.240 50 S CA -0.603 57.634 58.200 0.062 0.000 0.986 50 S CB 1.014 64.246 63.200 0.055 0.000 0.985 50 S HN 0.273 nan 8.310 nan 0.000 0.562 51 V N 1.863 121.857 119.914 0.134 0.000 2.584 51 V HA 0.276 4.396 4.120 0.001 0.000 0.303 51 V C 1.451 177.648 176.094 0.171 0.000 1.035 51 V CA 1.569 63.971 62.300 0.171 0.000 1.172 51 V CB -0.365 31.599 31.823 0.235 0.000 0.896 51 V HN 1.249 nan 8.190 nan 0.000 0.486 52 G N 3.856 112.702 108.800 0.076 0.000 2.179 52 G HA2 -0.210 3.750 3.960 0.001 0.000 0.260 52 G HA3 -0.210 3.750 3.960 0.001 0.000 0.260 52 G C -0.022 174.894 174.900 0.026 0.000 0.977 52 G CA 0.274 45.361 45.100 -0.021 0.000 0.641 52 G HN 0.696 nan 8.290 nan 0.000 0.533 53 E N -0.463 119.755 120.200 0.030 0.000 2.195 53 E HA 0.672 5.023 4.350 0.001 0.000 0.271 53 E C 0.119 176.656 176.600 -0.106 0.000 0.923 53 E CA -0.468 55.911 56.400 -0.034 0.000 0.790 53 E CB 2.820 32.474 29.700 -0.077 0.000 1.155 53 E HN 0.838 nan 8.360 nan 0.000 0.402 54 V N -0.773 119.058 119.914 -0.137 0.000 3.159 54 V HA 0.578 4.698 4.120 0.001 0.000 0.308 54 V C -1.625 174.308 176.094 -0.268 0.000 1.190 54 V CA -0.912 61.263 62.300 -0.207 0.000 1.037 54 V CB 1.221 32.988 31.823 -0.093 0.000 1.060 54 V HN 0.585 nan 8.190 nan 0.000 0.437 55 Y N 0.961 121.288 120.300 0.045 0.000 2.468 55 Y HA 0.806 5.357 4.550 0.001 0.000 0.342 55 Y C -0.038 175.916 175.900 0.090 0.000 1.021 55 Y CA -1.055 57.133 58.100 0.146 0.000 1.079 55 Y CB 2.132 40.687 38.460 0.159 0.000 1.226 55 Y HN 0.590 nan 8.280 nan 0.000 0.460 56 I N 3.397 124.115 120.570 0.248 0.000 2.439 56 I HA 0.342 4.512 4.170 0.001 0.000 0.283 56 I C -0.646 175.481 176.117 0.017 0.000 1.023 56 I CA -0.663 60.646 61.300 0.015 0.000 1.100 56 I CB 1.364 39.239 38.000 -0.209 0.000 1.238 56 I HN 0.410 nan 8.210 nan 0.000 0.445 57 K N 4.270 124.627 120.400 -0.073 0.000 2.259 57 K HA 0.455 4.776 4.320 0.001 0.000 0.252 57 K C -0.354 176.130 176.600 -0.193 0.000 0.936 57 K CA -0.467 55.655 56.287 -0.275 0.000 0.810 57 K CB 2.019 34.214 32.500 -0.508 0.000 1.143 57 K HN 0.503 nan 8.250 nan 0.000 0.427 58 S N 1.850 117.435 115.700 -0.192 0.000 2.481 58 S HA 0.004 4.474 4.470 0.001 0.000 0.276 58 S C 1.206 175.746 174.600 -0.100 0.000 1.247 58 S CA -0.159 57.980 58.200 -0.101 0.000 1.053 58 S CB 0.518 63.688 63.200 -0.050 0.000 0.925 58 S HN 0.719 nan 8.310 nan 0.000 0.491 59 T N 2.104 116.615 114.554 -0.071 0.000 2.995 59 T HA -0.046 4.304 4.350 0.001 0.000 0.269 59 T C 1.399 176.068 174.700 -0.051 0.000 1.091 59 T CA 1.111 63.173 62.100 -0.063 0.000 1.128 59 T CB -0.226 68.612 68.868 -0.050 0.000 0.891 59 T HN 0.638 nan 8.240 nan 0.000 0.492 60 E N 2.091 122.269 120.200 -0.036 0.000 2.060 60 E HA -0.044 4.306 4.350 0.001 0.000 0.189 60 E C 2.216 178.831 176.600 0.025 0.000 0.974 60 E CA 1.669 58.056 56.400 -0.022 0.000 0.808 60 E CB -0.345 29.319 29.700 -0.061 0.000 0.768 60 E HN 0.681 nan 8.360 nan 0.000 0.453 61 T N -3.795 110.789 114.554 0.050 0.000 3.044 61 T HA 0.319 4.670 4.350 0.001 0.000 0.260 61 T C 1.353 176.037 174.700 -0.027 0.000 1.019 61 T CA 0.445 62.565 62.100 0.034 0.000 0.921 61 T CB 0.349 69.250 68.868 0.055 0.000 1.053 61 T HN 0.324 nan 8.240 nan 0.000 0.533 62 G N 1.655 110.409 108.800 -0.077 0.000 2.168 62 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 62 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 62 G C -0.220 174.540 174.900 -0.233 0.000 0.997 62 G CA 0.344 45.352 45.100 -0.154 0.000 0.708 62 G HN 0.715 nan 8.290 nan 0.000 0.520 63 Q N -1.043 118.646 119.800 -0.185 0.000 2.230 63 Q HA 0.617 4.958 4.340 0.001 0.000 0.248 63 Q C -0.557 175.273 176.000 -0.283 0.000 0.915 63 Q CA -0.616 55.095 55.803 -0.152 0.000 0.900 63 Q CB 1.022 29.733 28.738 -0.044 0.000 1.229 63 Q HN 0.402 nan 8.270 nan 0.000 0.439 64 Y N 0.586 120.875 120.300 -0.018 0.000 2.361 64 Y HA 0.250 4.801 4.550 0.001 0.000 0.332 64 Y C -0.045 175.841 175.900 -0.022 0.000 1.101 64 Y CA -0.983 57.117 58.100 -0.000 0.000 1.137 64 Y CB 0.767 39.240 38.460 0.020 0.000 1.207 64 Y HN 0.481 nan 8.280 nan 0.000 0.463 65 L N 3.485 124.791 121.223 0.139 0.000 2.453 65 L HA 0.274 4.614 4.340 0.001 0.000 0.272 65 L C -0.312 176.677 176.870 0.197 0.000 1.182 65 L CA 0.106 54.996 54.840 0.084 0.000 0.858 65 L CB 0.073 42.121 42.059 -0.019 0.000 1.120 65 L HN 0.851 nan 8.230 nan 0.000 0.474 66 C N 6.462 125.751 119.300 -0.018 0.000 2.985 66 C HA 0.665 5.125 4.460 0.001 0.000 0.314 66 C C -0.612 174.331 174.990 -0.078 0.000 1.215 66 C CA -1.039 57.876 59.018 -0.172 0.000 1.414 66 C CB 1.451 28.782 27.740 -0.683 0.000 1.842 66 C HN 0.949 nan 8.230 nan 0.000 0.477 67 M N 5.001 124.654 119.600 0.088 0.000 2.190 67 M HA 0.441 4.921 4.480 0.001 0.000 0.312 67 M C -0.671 175.824 176.300 0.325 0.000 0.990 67 M CA -0.175 55.274 55.300 0.247 0.000 0.927 67 M CB 1.168 33.951 32.600 0.306 0.000 1.571 67 M HN 0.914 nan 8.290 nan 0.000 0.427 68 D N 1.945 122.575 120.400 0.383 0.000 2.414 68 D HA 0.050 4.690 4.640 0.001 0.000 0.251 68 D C 0.720 177.163 176.300 0.238 0.000 1.252 68 D CA -0.268 53.928 54.000 0.327 0.000 0.999 68 D CB 0.410 41.335 40.800 0.208 0.000 1.093 68 D HN 0.580 nan 8.370 nan 0.000 0.515 69 T N -1.605 113.080 114.554 0.217 0.000 3.077 69 T HA -0.113 4.237 4.350 0.001 0.000 0.269 69 T C 0.489 175.297 174.700 0.181 0.000 1.146 69 T CA 0.969 63.194 62.100 0.208 0.000 1.091 69 T CB -0.447 68.534 68.868 0.189 0.000 0.892 69 T HN 0.338 nan 8.240 nan 0.000 0.533 70 D N -0.322 120.124 120.400 0.078 0.000 2.369 70 D HA 0.227 4.867 4.640 0.001 0.000 0.211 70 D C 1.443 177.562 176.300 -0.301 0.000 1.077 70 D CA 0.629 54.609 54.000 -0.033 0.000 0.842 70 D CB 0.464 41.241 40.800 -0.038 0.000 0.947 70 D HN 0.527 nan 8.370 nan 0.000 0.509 71 G N 1.416 110.007 108.800 -0.348 0.000 2.157 71 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 71 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 71 G C 0.250 175.002 174.900 -0.247 0.000 0.979 71 G CA -0.141 44.566 45.100 -0.655 0.000 0.650 71 G HN 0.278 nan 8.290 nan 0.000 0.529 72 L N 0.499 121.680 121.223 -0.071 0.000 2.312 72 L HA 0.627 4.967 4.340 0.001 0.000 0.281 72 L C 0.941 177.910 176.870 0.166 0.000 1.070 72 L CA -0.924 53.929 54.840 0.020 0.000 0.805 72 L CB 1.246 43.316 42.059 0.018 0.000 1.174 72 L HN 0.032 nan 8.230 nan 0.000 0.434 73 L N 3.728 125.036 121.223 0.142 0.000 2.334 73 L HA 0.472 4.812 4.340 0.001 0.000 0.277 73 L C -0.733 176.287 176.870 0.249 0.000 1.075 73 L CA -0.424 54.519 54.840 0.172 0.000 0.804 73 L CB 0.871 42.978 42.059 0.081 0.000 1.174 73 L HN 0.512 nan 8.230 nan 0.000 0.438 74 Y N 0.059 120.398 120.300 0.065 0.000 2.641 74 Y HA 0.668 5.219 4.550 0.001 0.000 0.333 74 Y C -0.269 175.669 175.900 0.064 0.000 1.174 74 Y CA -1.547 56.580 58.100 0.045 0.000 1.057 74 Y CB 0.901 39.384 38.460 0.038 0.000 1.322 74 Y HN 0.487 nan 8.280 nan 0.000 0.457 75 G N 1.285 110.153 108.800 0.113 0.000 2.349 75 G HA2 0.428 4.389 3.960 0.001 0.000 0.281 75 G HA3 0.428 4.389 3.960 0.001 0.000 0.281 75 G C -0.816 174.128 174.900 0.072 0.000 1.182 75 G CA -0.188 44.926 45.100 0.024 0.000 0.899 75 G HN 0.752 nan 8.290 nan 0.000 0.455 76 S N 1.377 117.072 115.700 -0.007 0.000 2.549 76 S HA 0.294 4.765 4.470 0.001 0.000 0.297 76 S C 0.961 175.660 174.600 0.165 0.000 1.115 76 S CA -0.696 57.562 58.200 0.096 0.000 1.059 76 S CB 1.673 64.876 63.200 0.006 0.000 1.046 76 S HN 0.506 nan 8.310 nan 0.000 0.506 77 Q N 1.486 121.379 119.800 0.155 0.000 2.311 77 Q HA 0.069 4.409 4.340 0.001 0.000 0.203 77 Q C 0.768 176.886 176.000 0.196 0.000 0.954 77 Q CA 0.757 56.651 55.803 0.153 0.000 0.885 77 Q CB -0.013 28.784 28.738 0.098 0.000 0.963 77 Q HN 0.866 nan 8.270 nan 0.000 0.471 78 T N -1.328 113.301 114.554 0.125 0.000 2.856 78 T HA 0.438 4.788 4.350 0.001 0.000 0.283 78 T C -2.705 171.887 174.700 -0.181 0.000 1.008 78 T CA -2.227 59.868 62.100 -0.008 0.000 0.997 78 T CB 2.633 71.487 68.868 -0.023 0.000 0.992 78 T HN -0.145 nan 8.240 nan 0.000 0.454 79 P HA 0.171 nan 4.420 nan 0.000 0.230 79 P C -0.496 176.619 177.300 -0.309 0.000 1.791 79 P CA -0.412 62.234 63.100 -0.756 0.000 1.020 79 P CB -0.699 30.077 31.700 -1.539 0.000 1.977 80 N N 0.402 119.022 118.700 -0.133 0.000 2.285 80 N HA -0.069 4.672 4.740 0.001 0.000 0.262 80 N C 1.285 176.788 175.510 -0.012 0.000 1.299 80 N CA -0.510 52.508 53.050 -0.055 0.000 0.930 80 N CB 0.009 38.485 38.487 -0.019 0.000 1.157 80 N HN 0.207 nan 8.380 nan 0.000 0.532 81 E N -1.263 118.922 120.200 -0.025 0.000 2.267 81 E HA -0.253 4.097 4.350 0.001 0.000 0.197 81 E C 0.479 177.016 176.600 -0.105 0.000 0.998 81 E CA 1.322 57.690 56.400 -0.054 0.000 0.830 81 E CB -0.391 29.270 29.700 -0.067 0.000 0.751 81 E HN 0.737 nan 8.360 nan 0.000 0.491 82 E N -0.419 119.736 120.200 -0.076 0.000 2.489 82 E HA 0.036 4.387 4.350 0.001 0.000 0.193 82 E C 0.826 177.308 176.600 -0.196 0.000 1.057 82 E CA 0.117 56.457 56.400 -0.099 0.000 0.866 82 E CB 0.283 30.000 29.700 0.028 0.000 0.916 82 E HN 0.349 nan 8.360 nan 0.000 0.500 83 C N 0.698 119.919 119.300 -0.131 0.000 2.906 83 C HA 0.253 4.714 4.460 0.001 0.000 0.274 83 C C 0.891 175.806 174.990 -0.126 0.000 1.257 83 C CA -0.544 58.457 59.018 -0.029 0.000 1.695 83 C CB -0.416 27.414 27.740 0.150 0.000 1.958 83 C HN 0.355 nan 8.230 nan 0.000 0.619 84 L N 1.808 122.823 121.223 -0.347 0.000 2.281 84 L HA 0.418 4.758 4.340 0.001 0.000 0.285 84 L C -1.022 175.521 176.870 -0.546 0.000 1.074 84 L CA 0.227 54.781 54.840 -0.476 0.000 0.817 84 L CB 0.512 42.354 42.059 -0.363 0.000 1.168 84 L HN 0.166 nan 8.230 nan 0.000 0.434 85 F N 4.017 123.868 119.950 -0.164 0.000 2.532 85 F HA 0.425 4.952 4.527 0.001 0.000 0.321 85 F C -0.100 175.686 175.800 -0.024 0.000 1.089 85 F CA -0.636 57.346 58.000 -0.030 0.000 0.926 85 F CB 1.726 40.775 39.000 0.082 0.000 1.168 85 F HN 0.171 nan 8.300 nan 0.000 0.459 86 L N 2.649 123.983 121.223 0.185 0.000 2.283 86 L HA 0.309 4.650 4.340 0.001 0.000 0.287 86 L C 0.069 176.969 176.870 0.049 0.000 1.073 86 L CA -0.254 54.637 54.840 0.084 0.000 0.822 86 L CB 0.787 42.874 42.059 0.047 0.000 1.186 86 L HN 0.635 nan 8.230 nan 0.000 0.436 87 E N 5.217 125.410 120.200 -0.012 0.000 2.194 87 E HA 0.323 4.673 4.350 0.001 0.000 0.284 87 E C -0.840 175.655 176.600 -0.174 0.000 1.035 87 E CA -0.652 55.620 56.400 -0.213 0.000 0.836 87 E CB 0.694 30.362 29.700 -0.053 0.000 1.070 87 E HN 0.435 nan 8.360 nan 0.000 0.401 88 R N 3.375 123.754 120.500 -0.201 0.000 2.771 88 R HA 0.345 4.685 4.340 0.001 0.000 0.274 88 R C -0.932 175.344 176.300 -0.039 0.000 0.987 88 R CA -1.144 54.906 56.100 -0.083 0.000 0.908 88 R CB 1.160 31.478 30.300 0.029 0.000 1.213 88 R HN 0.524 nan 8.270 nan 0.000 0.468 89 L N 1.501 122.715 121.223 -0.014 0.000 2.397 89 L HA 0.259 4.599 4.340 0.001 0.000 0.271 89 L C -0.173 176.732 176.870 0.059 0.000 1.148 89 L CA 0.434 55.284 54.840 0.018 0.000 0.825 89 L CB 0.534 42.587 42.059 -0.010 0.000 1.117 89 L HN 0.559 nan 8.230 nan 0.000 0.456 90 E N 2.659 122.907 120.200 0.080 0.000 2.272 90 E HA 0.315 4.666 4.350 0.001 0.000 0.269 90 E C -0.608 175.978 176.600 -0.023 0.000 0.877 90 E CA -0.330 56.125 56.400 0.091 0.000 0.755 90 E CB 1.165 30.973 29.700 0.181 0.000 1.192 90 E HN 0.571 nan 8.360 nan 0.000 0.422 91 E N 2.819 122.966 120.200 -0.089 0.000 2.539 91 E HA -0.361 3.990 4.350 0.001 0.000 0.253 91 E C -0.364 175.871 176.600 -0.609 0.000 1.145 91 E CA 0.852 57.091 56.400 -0.267 0.000 0.738 91 E CB -1.433 28.149 29.700 -0.197 0.000 1.308 91 E HN 0.820 nan 8.360 nan 0.000 0.409 92 N N -2.620 115.877 118.700 -0.338 0.000 2.895 92 N HA -0.306 4.435 4.740 0.001 0.000 0.237 92 N C 0.558 175.923 175.510 -0.242 0.000 0.934 92 N CA 2.101 54.990 53.050 -0.268 0.000 0.984 92 N CB -0.992 37.370 38.487 -0.209 0.000 1.089 92 N HN 0.708 nan 8.380 nan 0.000 0.604 93 H N -4.590 114.405 119.070 -0.125 0.000 3.787 93 H HA 0.370 4.926 4.556 0.001 0.000 0.262 93 H C -0.180 175.060 175.328 -0.147 0.000 1.181 93 H CA -0.476 55.466 56.048 -0.176 0.000 1.159 93 H CB -0.172 29.426 29.762 -0.273 0.000 1.563 93 H HN 0.299 nan 8.280 nan 0.000 0.699 94 Y N 1.100 121.511 120.300 0.184 0.000 2.480 94 Y HA 0.472 5.022 4.550 0.001 0.000 0.323 94 Y C -0.177 175.795 175.900 0.120 0.000 1.267 94 Y CA -1.341 56.866 58.100 0.180 0.000 1.336 94 Y CB 1.051 39.606 38.460 0.159 0.000 1.361 94 Y HN 0.020 nan 8.280 nan 0.000 0.518 95 N N 0.060 118.985 118.700 0.374 0.000 2.342 95 N HA 0.381 5.122 4.740 0.001 0.000 0.293 95 N C -1.126 174.497 175.510 0.188 0.000 1.026 95 N CA -0.640 52.528 53.050 0.195 0.000 0.857 95 N CB 1.789 40.426 38.487 0.250 0.000 1.256 95 N HN 0.551 nan 8.380 nan 0.000 0.484 96 T N -1.560 112.982 114.554 -0.020 0.000 2.930 96 T HA 0.654 5.005 4.350 0.001 0.000 0.290 96 T C -1.206 173.322 174.700 -0.287 0.000 1.052 96 T CA -0.605 61.569 62.100 0.124 0.000 1.017 96 T CB 1.023 70.066 68.868 0.290 0.000 1.137 96 T HN 0.292 nan 8.240 nan 0.000 0.511 97 Y N 0.096 120.548 120.300 0.253 0.000 2.331 97 Y HA 0.583 5.133 4.550 0.001 0.000 0.326 97 Y C -0.416 175.619 175.900 0.226 0.000 1.020 97 Y CA -1.102 57.080 58.100 0.137 0.000 1.136 97 Y CB 1.340 39.704 38.460 -0.160 0.000 1.157 97 Y HN 0.587 nan 8.280 nan 0.000 0.444 98 I N 1.952 122.665 120.570 0.237 0.000 2.412 98 I HA 0.291 4.461 4.170 0.001 0.000 0.296 98 I C 0.360 176.613 176.117 0.227 0.000 0.987 98 I CA -0.813 60.511 61.300 0.040 0.000 1.180 98 I CB 1.799 39.628 38.000 -0.285 0.000 1.340 98 I HN 0.531 nan 8.210 nan 0.000 0.455 99 S N 5.254 121.076 115.700 0.203 0.000 2.546 99 S HA -0.008 4.462 4.470 0.001 0.000 0.290 99 S C 1.165 175.687 174.600 -0.130 0.000 1.262 99 S CA -0.058 58.128 58.200 -0.024 0.000 1.083 99 S CB 0.362 63.677 63.200 0.193 0.000 0.859 99 S HN 0.770 nan 8.310 nan 0.000 0.495 100 K N 4.433 124.683 120.400 -0.251 0.000 2.057 100 K HA -0.071 4.249 4.320 0.001 0.000 0.206 100 K C 2.130 178.589 176.600 -0.234 0.000 1.050 100 K CA 1.253 57.422 56.287 -0.197 0.000 0.935 100 K CB -0.222 32.160 32.500 -0.195 0.000 0.715 100 K HN 0.724 nan 8.250 nan 0.000 0.439 101 K N -0.290 119.927 120.400 -0.304 0.000 2.103 101 K HA -0.162 4.159 4.320 0.001 0.000 0.207 101 K C 0.735 176.938 176.600 -0.662 0.000 1.048 101 K CA 1.366 57.381 56.287 -0.453 0.000 0.930 101 K CB 0.032 32.223 32.500 -0.514 0.000 0.716 101 K HN 0.385 nan 8.250 nan 0.000 0.444 102 H N -1.269 117.658 119.070 -0.240 0.000 2.486 102 H HA 0.231 4.788 4.556 0.001 0.000 0.284 102 H C 1.167 176.267 175.328 -0.381 0.000 1.103 102 H CA 0.377 56.169 56.048 -0.427 0.000 1.089 102 H CB 0.802 30.158 29.762 -0.676 0.000 1.603 102 H HN 0.233 nan 8.280 nan 0.000 0.557 103 A N 1.748 124.450 122.820 -0.197 0.000 1.948 103 A HA -0.224 4.096 4.320 0.001 0.000 0.220 103 A C 2.336 179.824 177.584 -0.161 0.000 1.177 103 A CA 1.855 53.794 52.037 -0.164 0.000 0.636 103 A CB -0.084 18.843 19.000 -0.123 0.000 0.815 103 A HN 0.434 nan 8.150 nan 0.000 0.449 104 E N 0.755 120.853 120.200 -0.170 0.000 2.338 104 E HA -0.166 4.185 4.350 0.001 0.000 0.197 104 E C 1.161 177.679 176.600 -0.137 0.000 1.007 104 E CA 1.405 57.729 56.400 -0.127 0.000 0.849 104 E CB -0.380 29.250 29.700 -0.118 0.000 0.774 104 E HN 0.688 nan 8.360 nan 0.000 0.506 105 K N 0.367 120.610 120.400 -0.263 0.000 2.374 105 K HA 0.087 4.408 4.320 0.001 0.000 0.196 105 K C -0.321 176.247 176.600 -0.053 0.000 1.023 105 K CA 0.078 56.214 56.287 -0.253 0.000 1.103 105 K CB 0.046 32.124 32.500 -0.702 0.000 0.848 105 K HN -0.049 nan 8.250 nan 0.000 0.528 106 N N 0.619 119.267 118.700 -0.087 0.000 2.726 106 N HA -0.144 4.597 4.740 0.001 0.000 0.253 106 N C -1.776 173.803 175.510 0.114 0.000 1.059 106 N CA 0.673 53.672 53.050 -0.084 0.000 0.701 106 N CB -1.189 37.368 38.487 0.117 0.000 0.899 106 N HN 0.243 nan 8.380 nan 0.000 0.548 107 W N 1.117 122.301 121.300 -0.194 0.000 2.291 107 W HA 0.508 5.168 4.660 0.001 0.000 0.312 107 W C 0.300 176.761 176.519 -0.096 0.000 1.061 107 W CA -0.686 56.638 57.345 -0.036 0.000 1.296 107 W CB -0.228 29.247 29.460 0.025 0.000 1.223 107 W HN 0.016 nan 8.180 nan 0.000 0.421 108 F N 1.221 121.299 119.950 0.215 0.000 2.457 108 F HA 0.539 5.066 4.527 0.001 0.000 0.330 108 F C 0.498 176.397 175.800 0.165 0.000 1.069 108 F CA -1.325 56.778 58.000 0.172 0.000 1.009 108 F CB 0.299 39.342 39.000 0.071 0.000 1.276 108 F HN -0.270 nan 8.300 nan 0.000 0.492 109 V N 0.718 120.859 119.914 0.379 0.000 2.607 109 V HA 0.742 4.862 4.120 0.001 0.000 0.289 109 V C 0.249 176.526 176.094 0.306 0.000 1.053 109 V CA -0.139 62.261 62.300 0.167 0.000 0.996 109 V CB 0.881 32.601 31.823 -0.171 0.000 0.995 109 V HN 0.893 nan 8.190 nan 0.000 0.476 110 G N 4.179 113.121 108.800 0.236 0.000 2.733 110 G HA2 0.568 4.528 3.960 0.001 0.000 0.297 110 G HA3 0.568 4.528 3.960 0.001 0.000 0.297 110 G C -1.801 173.161 174.900 0.103 0.000 1.452 110 G CA -0.713 44.526 45.100 0.230 0.000 0.940 110 G HN 0.577 nan 8.290 nan 0.000 0.547 111 L N 1.589 122.825 121.223 0.021 0.000 2.322 111 L HA 0.494 4.835 4.340 0.001 0.000 0.281 111 L C 0.498 177.266 176.870 -0.170 0.000 1.014 111 L CA -0.927 53.863 54.840 -0.084 0.000 0.815 111 L CB 2.100 44.108 42.059 -0.086 0.000 1.247 111 L HN 0.400 nan 8.230 nan 0.000 0.421 112 K N 1.717 122.015 120.400 -0.171 0.000 2.180 112 K HA 0.166 4.486 4.320 0.001 0.000 0.251 112 K C 0.727 177.230 176.600 -0.163 0.000 1.014 112 K CA -0.420 55.773 56.287 -0.155 0.000 0.913 112 K CB 0.951 33.373 32.500 -0.129 0.000 1.008 112 K HN 0.420 nan 8.250 nan 0.000 0.490 113 K N 0.999 121.342 120.400 -0.094 0.000 2.281 113 K HA -0.161 4.160 4.320 0.001 0.000 0.203 113 K C 1.113 177.744 176.600 0.052 0.000 1.046 113 K CA 1.428 57.707 56.287 -0.013 0.000 0.938 113 K CB -0.170 32.316 32.500 -0.024 0.000 0.737 113 K HN 0.504 nan 8.250 nan 0.000 0.458 114 N N -0.248 118.413 118.700 -0.064 0.000 2.322 114 N HA 0.020 4.760 4.740 0.001 0.000 0.194 114 N C 0.886 176.262 175.510 -0.223 0.000 1.126 114 N CA 0.749 53.765 53.050 -0.057 0.000 0.845 114 N CB 0.642 39.100 38.487 -0.048 0.000 0.976 114 N HN 0.212 nan 8.380 nan 0.000 0.475 115 G N -0.383 108.020 108.800 -0.661 0.000 2.176 115 G HA2 -0.298 3.662 3.960 0.001 0.000 0.253 115 G HA3 -0.298 3.662 3.960 0.001 0.000 0.253 115 G C 0.034 174.695 174.900 -0.399 0.000 0.979 115 G CA 0.466 44.983 45.100 -0.971 0.000 0.641 115 G HN 0.864 nan 8.290 nan 0.000 0.530 116 S N -0.776 114.773 115.700 -0.252 0.000 2.616 116 S HA 0.626 5.097 4.470 0.001 0.000 0.277 116 S C 0.629 175.154 174.600 -0.126 0.000 1.234 116 S CA -0.266 57.847 58.200 -0.146 0.000 1.028 116 S CB 1.893 65.032 63.200 -0.102 0.000 0.988 116 S HN 0.766 nan 8.310 nan 0.000 0.522 117 C N 2.831 122.083 119.300 -0.081 0.000 2.644 117 C HA 0.325 4.785 4.460 0.001 0.000 0.417 117 C C 1.082 176.034 174.990 -0.064 0.000 1.304 117 C CA -0.432 58.553 59.018 -0.055 0.000 2.035 117 C CB -0.585 27.138 27.740 -0.029 0.000 2.673 117 C HN 0.812 nan 8.230 nan 0.000 0.602 118 K N 1.961 122.325 120.400 -0.059 0.000 2.185 118 K HA 0.328 4.649 4.320 0.001 0.000 0.271 118 K C 0.187 176.730 176.600 -0.094 0.000 1.013 118 K CA -0.280 55.959 56.287 -0.081 0.000 0.943 118 K CB 0.762 33.211 32.500 -0.086 0.000 0.998 118 K HN 0.601 nan 8.250 nan 0.000 0.468 119 R N 0.895 121.312 120.500 -0.138 0.000 2.349 119 R HA 0.082 4.422 4.340 0.001 0.000 0.299 119 R C 1.261 177.349 176.300 -0.354 0.000 1.027 119 R CA 0.141 56.109 56.100 -0.219 0.000 0.958 119 R CB 0.866 31.038 30.300 -0.212 0.000 1.047 119 R HN 0.885 nan 8.270 nan 0.000 0.468 120 G N 5.349 113.816 108.800 -0.555 0.000 2.843 120 G HA2 -0.317 3.643 3.960 0.001 0.000 0.232 120 G HA3 -0.317 3.643 3.960 0.001 0.000 0.232 120 G C -1.054 173.262 174.900 -0.975 0.000 1.186 120 G CA 0.923 45.432 45.100 -0.985 0.000 0.766 120 G HN 0.617 nan 8.290 nan 0.000 0.647 121 P HA -0.032 nan 4.420 nan 0.000 0.223 121 P C 1.671 178.934 177.300 -0.061 0.000 1.144 121 P CA 0.849 63.794 63.100 -0.258 0.000 0.783 121 P CB 0.080 31.695 31.700 -0.141 0.000 0.771 122 R N -0.820 119.597 120.500 -0.138 0.000 2.310 122 R HA 0.133 4.473 4.340 0.001 0.000 0.202 122 R C 0.985 177.230 176.300 -0.093 0.000 0.933 122 R CA 0.580 56.645 56.100 -0.058 0.000 1.054 122 R CB -0.811 29.432 30.300 -0.094 0.000 0.985 122 R HN 0.313 nan 8.270 nan 0.000 0.489 123 T N -0.619 113.895 114.554 -0.068 0.000 2.952 123 T HA 0.540 4.891 4.350 0.001 0.000 0.286 123 T C -0.113 174.580 174.700 -0.012 0.000 1.024 123 T CA -0.628 61.385 62.100 -0.146 0.000 1.029 123 T CB 2.031 70.943 68.868 0.073 0.000 1.094 123 T HN 0.416 nan 8.240 nan 0.000 0.515 124 H N -1.452 117.633 119.070 0.026 0.000 2.938 124 H HA 0.157 4.713 4.556 0.001 0.000 0.273 124 H C -1.743 173.463 175.328 -0.203 0.000 1.380 124 H CA -1.012 55.090 56.048 0.091 0.000 1.314 124 H CB -0.332 29.520 29.762 0.151 0.000 1.880 124 H HN 0.554 nan 8.280 nan 0.000 0.489 125 Y N 0.723 121.116 120.300 0.156 0.000 2.805 125 Y HA 0.231 4.782 4.550 0.001 0.000 0.337 125 Y C 1.850 177.788 175.900 0.064 0.000 1.252 125 Y CA 2.861 60.967 58.100 0.010 0.000 1.515 125 Y CB 0.202 38.767 38.460 0.175 0.000 1.305 125 Y HN 1.056 nan 8.280 nan 0.000 0.600 126 G N 1.428 110.327 108.800 0.166 0.000 2.259 126 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 126 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 126 G C 0.091 175.011 174.900 0.034 0.000 1.001 126 G CA -0.239 44.931 45.100 0.117 0.000 0.627 126 G HN 0.546 nan 8.290 nan 0.000 0.501 127 Q N 0.348 120.107 119.800 -0.069 0.000 2.299 127 Q HA 0.482 4.822 4.340 0.001 0.000 0.246 127 Q C 0.913 176.806 176.000 -0.178 0.000 0.935 127 Q CA -0.525 55.187 55.803 -0.152 0.000 0.887 127 Q CB 0.915 29.468 28.738 -0.310 0.000 1.223 127 Q HN 0.039 nan 8.270 nan 0.000 0.439 128 K N 1.005 121.307 120.400 -0.164 0.000 2.366 128 K HA -0.016 4.305 4.320 0.001 0.000 0.198 128 K C 1.541 177.956 176.600 -0.308 0.000 1.044 128 K CA 0.728 56.889 56.287 -0.209 0.000 0.973 128 K CB -0.077 32.326 32.500 -0.162 0.000 0.767 128 K HN 0.659 nan 8.250 nan 0.000 0.475 129 A N 1.730 124.382 122.820 -0.281 0.000 2.015 129 A HA -0.078 4.242 4.320 0.001 0.000 0.219 129 A C 1.989 179.369 177.584 -0.339 0.000 1.163 129 A CA 0.941 52.795 52.037 -0.306 0.000 0.646 129 A CB -0.605 18.261 19.000 -0.223 0.000 0.806 129 A HN 0.422 nan 8.150 nan 0.000 0.448 130 I N -3.029 117.361 120.570 -0.300 0.000 3.684 130 I HA 0.258 4.429 4.170 0.001 0.000 0.304 130 I C -0.240 175.802 176.117 -0.125 0.000 1.278 130 I CA -0.083 61.122 61.300 -0.157 0.000 1.272 130 I CB -0.137 37.627 38.000 -0.393 0.000 1.029 130 I HN -0.011 nan 8.210 nan 0.000 0.458 131 L N 2.287 123.276 121.223 -0.390 0.000 2.283 131 L HA 0.421 4.762 4.340 0.001 0.000 0.287 131 L C -0.931 175.548 176.870 -0.652 0.000 1.073 131 L CA -0.134 54.461 54.840 -0.408 0.000 0.822 131 L CB 0.174 41.884 42.059 -0.582 0.000 1.186 131 L HN 0.018 nan 8.230 nan 0.000 0.436 132 F N 3.475 123.395 119.950 -0.051 0.000 2.538 132 F HA 0.573 5.101 4.527 0.001 0.000 0.325 132 F C -0.201 175.721 175.800 0.203 0.000 1.066 132 F CA -0.782 57.248 58.000 0.049 0.000 0.946 132 F CB 1.949 41.054 39.000 0.175 0.000 1.199 132 F HN 0.192 nan 8.300 nan 0.000 0.473 133 L N 5.421 126.903 121.223 0.432 0.000 2.343 133 L HA 0.567 4.907 4.340 0.001 0.000 0.278 133 L C -2.527 174.587 176.870 0.408 0.000 0.996 133 L CA -2.092 53.018 54.840 0.450 0.000 0.831 133 L CB 1.734 44.076 42.059 0.471 0.000 1.232 133 L HN 0.223 nan 8.230 nan 0.000 0.413 134 P HA 0.231 nan 4.420 nan 0.000 0.281 134 P C -1.186 176.242 177.300 0.213 0.000 1.286 134 P CA -0.074 63.189 63.100 0.272 0.000 0.772 134 P CB 0.807 32.653 31.700 0.242 0.000 0.862 135 L N 5.888 127.238 121.223 0.211 0.000 2.322 135 L HA 0.565 4.906 4.340 0.001 0.000 0.269 135 L C -2.295 174.627 176.870 0.087 0.000 1.012 135 L CA -2.991 51.935 54.840 0.144 0.000 0.815 135 L CB 1.881 44.042 42.059 0.171 0.000 1.295 135 L HN 0.109 nan 8.230 nan 0.000 0.438 136 P HA 0.086 nan 4.420 nan 0.000 0.271 136 P C -0.504 176.787 177.300 -0.014 0.000 1.218 136 P CA -0.356 62.756 63.100 0.019 0.000 0.780 136 P CB 0.845 32.551 31.700 0.010 0.000 0.901 137 V N 0.000 119.900 119.914 -0.024 0.000 2.409 137 V HA 0.000 4.120 4.120 0.001 0.000 0.244 137 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 137 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556