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 1jt7_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG 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 0.000 175.821 175.800 0.036 0.000 0.967 1 F CA 0.000 58.021 58.000 0.036 0.000 1.383 1 F CB 0.000 39.015 39.000 0.026 0.000 1.145 2 N N 3.402 122.103 118.700 0.003 0.000 2.411 2 N HA 0.409 5.149 4.740 0.000 0.000 0.259 2 N C -0.465 174.963 175.510 -0.136 0.000 1.103 2 N CA 0.191 53.216 53.050 -0.042 0.000 0.954 2 N CB 1.373 39.867 38.487 0.012 0.000 1.085 2 N HN 0.298 nan 8.380 nan 0.000 0.485 3 L N 3.478 124.586 121.223 -0.191 0.000 2.344 3 L HA 0.571 4.911 4.340 0.000 0.000 0.272 3 L C -1.981 174.820 176.870 -0.114 0.000 1.035 3 L CA -1.897 52.818 54.840 -0.207 0.000 0.807 3 L CB 1.256 43.141 42.059 -0.289 0.000 1.237 3 L HN 0.244 nan 8.230 nan 0.000 0.442 4 P HA 0.387 nan 4.420 nan 0.000 0.284 4 P C -2.639 174.614 177.300 -0.079 0.000 1.258 4 P CA -1.570 61.484 63.100 -0.076 0.000 0.824 4 P CB 0.065 31.724 31.700 -0.069 0.000 1.038 5 P HA 0.543 nan 4.420 nan 0.000 0.276 5 P C -0.030 177.211 177.300 -0.098 0.000 1.252 5 P CA 0.160 63.213 63.100 -0.077 0.000 0.802 5 P CB 0.499 32.165 31.700 -0.057 0.000 1.035 6 G N 0.386 109.109 108.800 -0.128 0.000 2.351 6 G HA2 0.317 4.277 3.960 0.000 0.000 0.353 6 G HA3 0.317 4.277 3.960 0.000 0.000 0.353 6 G C -1.725 172.998 174.900 -0.295 0.000 1.358 6 G CA -0.544 44.456 45.100 -0.167 0.000 0.995 6 G HN 0.994 nan 8.290 nan 0.000 0.611 7 N N -2.327 116.185 118.700 -0.315 0.000 2.455 7 N HA 0.669 5.409 4.740 0.000 0.000 0.278 7 N C -0.304 174.965 175.510 -0.401 0.000 1.291 7 N CA -1.025 51.784 53.050 -0.401 0.000 0.780 7 N CB 1.170 39.559 38.487 -0.165 0.000 1.520 7 N HN 0.457 nan 8.380 nan 0.000 0.486 8 Y N -0.228 120.102 120.300 0.049 0.000 2.468 8 Y HA 0.343 4.893 4.550 0.000 0.000 0.268 8 Y C 1.388 177.319 175.900 0.051 0.000 1.177 8 Y CA -0.515 57.620 58.100 0.059 0.000 1.265 8 Y CB 0.064 38.567 38.460 0.071 0.000 1.103 8 Y HN 0.436 nan 8.280 nan 0.000 0.522 9 K N 0.934 121.407 120.400 0.122 0.000 2.009 9 K HA -0.122 4.198 4.320 0.000 0.000 0.210 9 K C 1.187 177.835 176.600 0.081 0.000 1.049 9 K CA 1.493 57.835 56.287 0.092 0.000 0.929 9 K CB -0.671 31.861 32.500 0.052 0.000 0.714 9 K HN 0.283 nan 8.250 nan 0.000 0.440 10 K N 2.589 123.030 120.400 0.068 0.000 2.123 10 K HA 0.343 4.663 4.320 0.000 0.000 0.248 10 K C -2.727 173.918 176.600 0.074 0.000 0.969 10 K CA -2.198 54.122 56.287 0.055 0.000 0.882 10 K CB 0.090 32.610 32.500 0.032 0.000 1.080 10 K HN -0.111 nan 8.250 nan 0.000 0.441 11 P HA 0.318 nan 4.420 nan 0.000 0.272 11 P C -0.935 176.409 177.300 0.073 0.000 1.240 11 P CA -0.222 62.914 63.100 0.060 0.000 0.791 11 P CB 0.443 32.146 31.700 0.006 0.000 0.978 12 K N 0.094 120.563 120.400 0.114 0.000 2.495 12 K HA 0.597 4.917 4.320 0.000 0.000 0.268 12 K C -0.727 175.989 176.600 0.193 0.000 1.008 12 K CA -0.876 55.493 56.287 0.137 0.000 0.882 12 K CB 1.506 34.108 32.500 0.169 0.000 1.443 12 K HN 0.262 nan 8.250 nan 0.000 0.447 13 L N 1.530 122.874 121.223 0.201 0.000 2.344 13 L HA 0.546 4.886 4.340 0.000 0.000 0.272 13 L C -0.650 176.451 176.870 0.386 0.000 1.035 13 L CA -1.055 53.961 54.840 0.293 0.000 0.807 13 L CB 0.818 43.002 42.059 0.208 0.000 1.237 13 L HN 0.317 nan 8.230 nan 0.000 0.442 14 L N 2.341 123.840 121.223 0.461 0.000 2.337 14 L HA 0.343 4.683 4.340 0.000 0.000 0.269 14 L C -1.057 176.179 176.870 0.609 0.000 1.018 14 L CA -0.457 54.630 54.840 0.412 0.000 0.876 14 L CB 0.932 43.012 42.059 0.035 0.000 1.236 14 L HN 0.430 nan 8.230 nan 0.000 0.436 15 Y N 3.465 124.035 120.300 0.449 0.000 2.350 15 Y HA 0.298 4.849 4.550 0.000 0.000 0.340 15 Y C -0.138 175.791 175.900 0.048 0.000 1.006 15 Y CA -0.479 57.754 58.100 0.222 0.000 1.166 15 Y CB 1.157 39.713 38.460 0.159 0.000 1.168 15 Y HN 0.572 nan 8.280 nan 0.000 0.502 16 C N 7.021 125.805 119.300 -0.860 0.000 2.239 16 C HA 0.297 4.757 4.460 0.000 0.000 0.325 16 C C 1.439 175.778 174.990 -1.085 0.000 1.231 16 C CA 0.164 58.576 59.018 -1.009 0.000 1.652 16 C CB -1.108 26.089 27.740 -0.905 0.000 2.284 16 C HN 1.065 nan 8.230 nan 0.000 0.499 17 S N 4.328 119.581 115.700 -0.745 0.000 2.447 17 S HA -0.174 4.296 4.470 0.000 0.000 0.233 17 S C 1.716 176.123 174.600 -0.321 0.000 1.006 17 S CA 1.525 59.480 58.200 -0.408 0.000 0.957 17 S CB -0.470 62.687 63.200 -0.071 0.000 0.773 17 S HN 0.880 nan 8.310 nan 0.000 0.507 18 N N 2.875 121.357 118.700 -0.364 0.000 2.021 18 N HA -0.105 4.635 4.740 0.000 0.000 0.198 18 N C 1.528 176.943 175.510 -0.158 0.000 1.041 18 N CA 2.245 55.146 53.050 -0.248 0.000 0.862 18 N CB -1.007 37.323 38.487 -0.261 0.000 1.048 18 N HN 0.541 nan 8.380 nan 0.000 0.427 19 G N -3.111 105.618 108.800 -0.119 0.000 3.228 19 G HA2 0.362 4.322 3.960 0.000 0.000 0.245 19 G HA3 0.362 4.322 3.960 0.000 0.000 0.245 19 G C 0.440 175.148 174.900 -0.319 0.000 1.051 19 G CA 0.293 45.370 45.100 -0.038 0.000 0.809 19 G HN 0.689 nan 8.290 nan 0.000 0.531 20 G N 0.375 108.934 108.800 -0.403 0.000 2.341 20 G HA2 -0.192 3.768 3.960 0.000 0.000 0.278 20 G HA3 -0.192 3.768 3.960 0.000 0.000 0.278 20 G C -0.320 174.193 174.900 -0.645 0.000 1.111 20 G CA 0.078 44.892 45.100 -0.477 0.000 0.982 20 G HN 0.741 nan 8.290 nan 0.000 0.502 21 H N -1.486 117.261 119.070 -0.538 0.000 2.679 21 H HA 0.708 5.264 4.556 0.000 0.000 0.367 21 H C -0.307 174.801 175.328 -0.365 0.000 1.162 21 H CA -0.853 54.984 56.048 -0.351 0.000 1.181 21 H CB 1.058 30.727 29.762 -0.155 0.000 1.693 21 H HN 0.146 nan 8.280 nan 0.000 0.538 22 F N 1.478 121.589 119.950 0.268 0.000 2.410 22 F HA 0.193 4.720 4.527 0.000 0.000 0.349 22 F C 0.122 176.085 175.800 0.271 0.000 1.117 22 F CA -0.931 57.240 58.000 0.286 0.000 1.104 22 F CB 0.659 39.820 39.000 0.267 0.000 1.122 22 F HN 0.284 nan 8.300 nan 0.000 0.483 23 L N 4.503 126.005 121.223 0.464 0.000 2.514 23 L HA 0.199 4.539 4.340 0.000 0.000 0.280 23 L C -0.002 177.139 176.870 0.452 0.000 1.223 23 L CA 0.539 55.583 54.840 0.340 0.000 0.864 23 L CB 0.143 42.272 42.059 0.118 0.000 1.118 23 L HN 0.761 nan 8.230 nan 0.000 0.494 24 R N 4.983 125.684 120.500 0.336 0.000 2.673 24 R HA 0.622 4.962 4.340 0.000 0.000 0.281 24 R C -1.658 174.801 176.300 0.264 0.000 0.991 24 R CA -0.660 55.639 56.100 0.332 0.000 0.896 24 R CB 1.157 31.591 30.300 0.224 0.000 1.201 24 R HN 0.732 nan 8.270 nan 0.000 0.457 25 I N 6.223 126.951 120.570 0.262 0.000 2.420 25 I HA 0.253 4.423 4.170 0.000 0.000 0.282 25 I C -0.155 175.966 176.117 0.006 0.000 1.019 25 I CA -0.701 60.691 61.300 0.153 0.000 1.130 25 I CB 1.541 39.671 38.000 0.217 0.000 1.262 25 I HN 0.455 nan 8.210 nan 0.000 0.454 26 L N 7.442 128.619 121.223 -0.076 0.000 2.453 26 L HA 0.228 4.568 4.340 0.000 0.000 0.261 26 L C -1.175 175.568 176.870 -0.211 0.000 1.179 26 L CA -1.340 53.340 54.840 -0.267 0.000 0.813 26 L CB 0.407 42.364 42.059 -0.171 0.000 1.110 26 L HN 0.302 nan 8.230 nan 0.000 0.466 27 P HA -0.180 nan 4.420 nan 0.000 0.218 27 P C 0.637 177.906 177.300 -0.050 0.000 1.148 27 P CA 1.175 64.200 63.100 -0.125 0.000 0.822 27 P CB -0.051 31.589 31.700 -0.100 0.000 0.784 28 D N -1.747 118.622 120.400 -0.051 0.000 2.363 28 D HA 0.039 4.679 4.640 0.000 0.000 0.226 28 D C 1.424 177.735 176.300 0.018 0.000 1.020 28 D CA 0.796 54.789 54.000 -0.011 0.000 0.892 28 D CB -0.915 39.877 40.800 -0.012 0.000 0.900 28 D HN 0.256 nan 8.370 nan 0.000 0.531 29 G N -0.729 108.084 108.800 0.022 0.000 2.194 29 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 29 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 29 G C 0.423 175.375 174.900 0.085 0.000 0.987 29 G CA 0.221 45.367 45.100 0.076 0.000 0.635 29 G HN 0.463 nan 8.290 nan 0.000 0.520 30 T N 1.199 115.780 114.554 0.044 0.000 2.916 30 T HA 0.455 4.805 4.350 0.000 0.000 0.303 30 T C 0.419 175.149 174.700 0.050 0.000 1.025 30 T CA 0.333 62.460 62.100 0.046 0.000 1.142 30 T CB 2.116 70.994 68.868 0.016 0.000 0.947 30 T HN 0.564 nan 8.240 nan 0.000 0.544 31 V N 5.046 124.997 119.914 0.061 0.000 2.459 31 V HA 0.607 4.727 4.120 0.000 0.000 0.295 31 V C -0.169 175.949 176.094 0.039 0.000 1.029 31 V CA -0.733 61.601 62.300 0.057 0.000 0.874 31 V CB 1.600 33.450 31.823 0.045 0.000 0.985 31 V HN 1.097 nan 8.190 nan 0.000 0.438 32 D N 3.047 123.476 120.400 0.048 0.000 3.309 32 D HA 0.601 5.241 4.640 0.000 0.000 0.335 32 D C -0.266 176.062 176.300 0.046 0.000 1.393 32 D CA -0.184 53.828 54.000 0.020 0.000 0.963 32 D CB 1.437 42.239 40.800 0.003 0.000 1.431 32 D HN 0.739 nan 8.370 nan 0.000 0.583 33 G N -1.625 107.173 108.800 -0.003 0.000 2.571 33 G HA2 0.551 4.511 3.960 0.000 0.000 0.304 33 G HA3 0.551 4.511 3.960 0.000 0.000 0.304 33 G C -1.413 173.574 174.900 0.145 0.000 1.314 33 G CA -0.482 44.654 45.100 0.060 0.000 0.975 33 G HN 0.525 nan 8.290 nan 0.000 0.485 34 T N -0.512 114.230 114.554 0.313 0.000 2.909 34 T HA 0.433 4.783 4.350 0.000 0.000 0.299 34 T C 0.781 175.706 174.700 0.376 0.000 1.073 34 T CA -0.672 61.634 62.100 0.342 0.000 0.999 34 T CB 1.633 70.658 68.868 0.261 0.000 1.098 34 T HN 0.406 nan 8.240 nan 0.000 0.477 35 R N 1.176 121.830 120.500 0.256 0.000 2.276 35 R HA 0.112 4.452 4.340 0.000 0.000 0.196 35 R C -0.111 176.377 176.300 0.314 0.000 0.961 35 R CA -0.060 56.135 56.100 0.157 0.000 1.024 35 R CB 0.144 30.438 30.300 -0.009 0.000 0.940 35 R HN 0.521 nan 8.270 nan 0.000 0.480 36 D N 1.228 121.794 120.400 0.277 0.000 2.359 36 D HA -0.024 4.616 4.640 0.000 0.000 0.250 36 D C 0.986 177.393 176.300 0.179 0.000 1.264 36 D CA -0.012 54.109 54.000 0.201 0.000 0.911 36 D CB 0.862 41.738 40.800 0.127 0.000 1.056 36 D HN -0.151 nan 8.370 nan 0.000 0.499 37 R N 2.201 122.783 120.500 0.137 0.000 2.241 37 R HA -0.125 4.215 4.340 0.000 0.000 0.224 37 R C 1.719 177.933 176.300 -0.144 0.000 1.101 37 R CA 1.697 57.719 56.100 -0.131 0.000 0.995 37 R CB -0.139 30.113 30.300 -0.080 0.000 0.870 37 R HN 0.388 nan 8.270 nan 0.000 0.463 38 S N -0.786 114.883 115.700 -0.051 0.000 2.527 38 S HA -0.038 4.432 4.470 0.000 0.000 0.222 38 S C 0.535 175.093 174.600 -0.070 0.000 0.985 38 S CA -0.107 58.056 58.200 -0.062 0.000 0.921 38 S CB -0.285 62.897 63.200 -0.030 0.000 0.772 38 S HN 0.326 nan 8.310 nan 0.000 0.529 39 D N 1.517 121.892 120.400 -0.042 0.000 2.548 39 D HA -0.042 4.598 4.640 0.000 0.000 0.231 39 D C 0.414 176.635 176.300 -0.130 0.000 1.142 39 D CA 0.370 54.351 54.000 -0.031 0.000 0.866 39 D CB 0.675 41.509 40.800 0.057 0.000 1.190 39 D HN 0.226 nan 8.370 nan 0.000 0.469 40 Q N 2.012 121.673 119.800 -0.233 0.000 2.360 40 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 40 Q C 0.129 175.772 176.000 -0.594 0.000 0.915 40 Q CA 0.540 56.087 55.803 -0.427 0.000 0.943 40 Q CB 0.071 28.501 28.738 -0.512 0.000 1.064 40 Q HN 0.546 nan 8.270 nan 0.000 0.511 41 H N -0.723 118.279 119.070 -0.114 0.000 2.510 41 H HA 0.222 4.778 4.556 0.000 0.000 0.266 41 H C 1.184 176.371 175.328 -0.235 0.000 1.146 41 H CA -0.068 55.885 56.048 -0.158 0.000 0.993 41 H CB 0.246 29.967 29.762 -0.069 0.000 1.727 41 H HN 0.139 nan 8.280 nan 0.000 0.590 42 I N -2.217 118.240 120.570 -0.188 0.000 3.976 42 I HA 0.271 4.441 4.170 0.000 0.000 0.337 42 I C -0.483 175.376 176.117 -0.431 0.000 1.359 42 I CA -0.435 60.764 61.300 -0.168 0.000 1.098 42 I CB 0.374 38.392 38.000 0.031 0.000 1.027 42 I HN -0.103 nan 8.210 nan 0.000 0.394 43 Q N 1.623 121.045 119.800 -0.630 0.000 2.257 43 Q HA 0.629 4.969 4.340 0.000 0.000 0.255 43 Q C -1.384 174.135 176.000 -0.802 0.000 0.920 43 Q CA 0.140 55.643 55.803 -0.500 0.000 0.927 43 Q CB 1.534 30.097 28.738 -0.291 0.000 1.229 43 Q HN 0.247 nan 8.270 nan 0.000 0.433 44 F N 0.530 120.459 119.950 -0.035 0.000 2.565 44 F HA 0.378 4.905 4.527 0.000 0.000 0.313 44 F C -0.105 175.676 175.800 -0.030 0.000 1.091 44 F CA -1.093 56.875 58.000 -0.053 0.000 0.915 44 F CB 1.986 40.940 39.000 -0.077 0.000 1.208 44 F HN 0.283 nan 8.300 nan 0.000 0.453 45 Q N 2.666 122.550 119.800 0.141 0.000 2.368 45 Q HA 0.562 4.902 4.340 0.000 0.000 0.256 45 Q C -1.602 174.472 176.000 0.123 0.000 0.980 45 Q CA -0.332 55.533 55.803 0.104 0.000 0.887 45 Q CB 0.888 29.654 28.738 0.046 0.000 1.221 45 Q HN 0.596 nan 8.270 nan 0.000 0.458 46 L N 2.539 123.851 121.223 0.149 0.000 2.379 46 L HA 0.677 5.017 4.340 0.000 0.000 0.269 46 L C -0.189 176.685 176.870 0.007 0.000 1.084 46 L CA 0.225 55.121 54.840 0.094 0.000 0.802 46 L CB 1.694 43.856 42.059 0.171 0.000 1.175 46 L HN 0.857 nan 8.230 nan 0.000 0.448 47 S N 0.908 116.532 115.700 -0.125 0.000 2.541 47 S HA 0.916 5.386 4.470 0.000 0.000 0.271 47 S C -0.923 173.484 174.600 -0.322 0.000 1.133 47 S CA -0.727 57.369 58.200 -0.174 0.000 0.876 47 S CB 1.620 64.863 63.200 0.071 0.000 1.105 47 S HN 0.789 nan 8.310 nan 0.000 0.470 48 A N 1.069 123.675 122.820 -0.357 0.000 2.306 48 A HA 0.761 5.081 4.320 0.000 0.000 0.314 48 A C 0.611 178.167 177.584 -0.046 0.000 1.164 48 A CA -0.467 51.419 52.037 -0.250 0.000 0.822 48 A CB 1.067 19.966 19.000 -0.169 0.000 1.130 48 A HN 0.997 nan 8.150 nan 0.000 0.496 49 E N 1.255 121.414 120.200 -0.067 0.000 2.046 49 E HA 0.193 4.543 4.350 0.000 0.000 0.199 49 E C 0.549 177.153 176.600 0.007 0.000 0.948 49 E CA 1.104 57.496 56.400 -0.014 0.000 0.876 49 E CB 0.177 29.805 29.700 -0.120 0.000 0.901 49 E HN 0.636 nan 8.360 nan 0.000 0.479 50 S N -0.372 115.326 115.700 -0.003 0.000 2.745 50 S HA 0.412 4.882 4.470 0.000 0.000 0.292 50 S C -0.674 173.975 174.600 0.080 0.000 1.133 50 S CA -0.818 57.406 58.200 0.040 0.000 0.998 50 S CB 1.644 64.864 63.200 0.033 0.000 1.087 50 S HN 0.176 nan 8.310 nan 0.000 0.551 51 V N 1.816 121.814 119.914 0.139 0.000 2.540 51 V HA 0.363 4.483 4.120 0.000 0.000 0.297 51 V C 1.432 177.664 176.094 0.230 0.000 1.024 51 V CA 1.423 63.843 62.300 0.199 0.000 1.105 51 V CB -0.284 31.702 31.823 0.272 0.000 0.938 51 V HN 1.275 nan 8.190 nan 0.000 0.482 52 G N 3.898 112.767 108.800 0.116 0.000 2.179 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 52 G C 0.014 174.953 174.900 0.064 0.000 0.977 52 G CA 0.228 45.347 45.100 0.032 0.000 0.641 52 G HN 0.682 nan 8.290 nan 0.000 0.533 53 E N -0.135 120.090 120.200 0.042 0.000 2.171 53 E HA 0.588 4.938 4.350 0.000 0.000 0.271 53 E C 0.112 176.647 176.600 -0.108 0.000 0.916 53 E CA -0.389 55.992 56.400 -0.032 0.000 0.774 53 E CB 2.575 32.224 29.700 -0.085 0.000 1.128 53 E HN 0.765 nan 8.360 nan 0.000 0.403 54 V N 0.110 119.962 119.914 -0.103 0.000 3.130 54 V HA 0.572 4.692 4.120 0.000 0.000 0.310 54 V C -1.442 174.545 176.094 -0.178 0.000 1.158 54 V CA -0.897 61.306 62.300 -0.161 0.000 1.029 54 V CB 1.248 33.038 31.823 -0.055 0.000 1.057 54 V HN 0.518 nan 8.190 nan 0.000 0.436 55 Y N 1.358 121.674 120.300 0.027 0.000 2.409 55 Y HA 0.764 5.314 4.550 0.000 0.000 0.339 55 Y C 0.083 176.027 175.900 0.072 0.000 1.033 55 Y CA -1.016 57.157 58.100 0.122 0.000 1.094 55 Y CB 1.994 40.557 38.460 0.172 0.000 1.210 55 Y HN 0.568 nan 8.280 nan 0.000 0.456 56 I N 3.744 124.456 120.570 0.237 0.000 2.390 56 I HA 0.301 4.471 4.170 0.000 0.000 0.283 56 I C -0.580 175.571 176.117 0.056 0.000 1.016 56 I CA -0.636 60.657 61.300 -0.011 0.000 1.151 56 I CB 1.082 38.847 38.000 -0.392 0.000 1.293 56 I HN 0.400 nan 8.210 nan 0.000 0.458 57 K N 4.827 125.256 120.400 0.048 0.000 2.235 57 K HA 0.371 4.691 4.320 0.000 0.000 0.266 57 K C -0.046 176.571 176.600 0.029 0.000 0.980 57 K CA -0.411 55.762 56.287 -0.190 0.000 0.849 57 K CB 1.608 33.823 32.500 -0.475 0.000 1.098 57 K HN 0.527 nan 8.250 nan 0.000 0.445 58 S N 2.669 118.368 115.700 -0.000 0.000 2.515 58 S HA -0.036 4.434 4.470 0.000 0.000 0.285 58 S C 1.318 175.812 174.600 -0.177 0.000 1.265 58 S CA 0.197 58.338 58.200 -0.098 0.000 1.079 58 S CB 0.555 63.728 63.200 -0.045 0.000 0.877 58 S HN 0.764 nan 8.310 nan 0.000 0.493 59 T N 2.160 116.576 114.554 -0.230 0.000 2.904 59 T HA -0.051 4.299 4.350 0.000 0.000 0.267 59 T C 1.456 176.077 174.700 -0.132 0.000 1.059 59 T CA 1.156 63.160 62.100 -0.161 0.000 1.137 59 T CB -0.363 68.415 68.868 -0.151 0.000 0.879 59 T HN 0.663 nan 8.240 nan 0.000 0.467 60 E N 1.780 121.894 120.200 -0.143 0.000 2.112 60 E HA -0.059 4.291 4.350 0.000 0.000 0.190 60 E C 2.255 178.840 176.600 -0.025 0.000 0.979 60 E CA 1.737 58.083 56.400 -0.090 0.000 0.814 60 E CB -0.349 29.280 29.700 -0.118 0.000 0.762 60 E HN 0.760 nan 8.360 nan 0.000 0.460 61 T N -4.740 109.805 114.554 -0.015 0.000 2.990 61 T HA 0.333 4.683 4.350 0.000 0.000 0.249 61 T C 1.590 176.270 174.700 -0.033 0.000 1.039 61 T CA 0.578 62.678 62.100 0.000 0.000 1.036 61 T CB 0.495 69.377 68.868 0.024 0.000 0.994 61 T HN 0.299 nan 8.240 nan 0.000 0.489 62 G N 1.269 110.017 108.800 -0.087 0.000 2.199 62 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 62 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 62 G C -0.058 174.725 174.900 -0.195 0.000 0.982 62 G CA 0.169 45.190 45.100 -0.131 0.000 0.632 62 G HN 0.703 nan 8.290 nan 0.000 0.529 63 Q N -0.514 119.218 119.800 -0.115 0.000 2.373 63 Q HA 0.533 4.873 4.340 0.000 0.000 0.255 63 Q C -0.530 175.360 176.000 -0.182 0.000 0.980 63 Q CA -0.153 55.622 55.803 -0.046 0.000 0.882 63 Q CB 0.611 29.372 28.738 0.038 0.000 1.249 63 Q HN 0.431 nan 8.270 nan 0.000 0.438 64 Y N 0.724 121.043 120.300 0.031 0.000 2.361 64 Y HA 0.256 4.806 4.550 0.000 0.000 0.332 64 Y C -0.060 175.833 175.900 -0.012 0.000 1.101 64 Y CA -0.931 57.189 58.100 0.033 0.000 1.137 64 Y CB 0.815 39.292 38.460 0.029 0.000 1.207 64 Y HN 0.499 nan 8.280 nan 0.000 0.463 65 L N 3.178 124.470 121.223 0.115 0.000 2.453 65 L HA 0.524 4.864 4.340 0.000 0.000 0.272 65 L C -0.190 176.754 176.870 0.124 0.000 1.182 65 L CA 0.395 55.232 54.840 -0.006 0.000 0.858 65 L CB -0.261 41.654 42.059 -0.241 0.000 1.120 65 L HN 0.749 nan 8.230 nan 0.000 0.474 66 A N 6.257 129.023 122.820 -0.090 0.000 2.587 66 A HA 0.754 5.074 4.320 0.000 0.000 0.293 66 A C -1.193 176.333 177.584 -0.097 0.000 1.087 66 A CA -0.680 51.234 52.037 -0.205 0.000 0.692 66 A CB 1.460 19.984 19.000 -0.794 0.000 1.291 66 A HN 0.749 nan 8.150 nan 0.000 0.407 67 M N 2.490 122.140 119.600 0.083 0.000 2.151 67 M HA 0.396 4.876 4.480 0.000 0.000 0.290 67 M C -1.171 175.359 176.300 0.385 0.000 0.965 67 M CA -0.587 54.872 55.300 0.265 0.000 0.930 67 M CB 1.244 34.011 32.600 0.278 0.000 1.560 67 M HN 0.967 nan 8.290 nan 0.000 0.438 68 D N 2.456 123.128 120.400 0.455 0.000 2.414 68 D HA 0.117 4.757 4.640 0.000 0.000 0.251 68 D C 1.087 177.574 176.300 0.311 0.000 1.252 68 D CA 0.204 54.423 54.000 0.365 0.000 0.999 68 D CB 0.417 41.320 40.800 0.172 0.000 1.093 68 D HN 0.699 nan 8.370 nan 0.000 0.515 69 T N -3.747 110.973 114.554 0.276 0.000 2.977 69 T HA -0.145 4.205 4.350 0.000 0.000 0.271 69 T C 0.843 175.655 174.700 0.187 0.000 1.105 69 T CA 1.013 63.266 62.100 0.254 0.000 1.116 69 T CB -0.270 68.730 68.868 0.221 0.000 0.878 69 T HN 0.404 nan 8.240 nan 0.000 0.509 70 D N 0.773 121.226 120.400 0.087 0.000 2.349 70 D HA 0.228 4.868 4.640 0.000 0.000 0.214 70 D C 1.598 177.701 176.300 -0.327 0.000 1.063 70 D CA 0.761 54.749 54.000 -0.020 0.000 0.847 70 D CB 0.365 41.148 40.800 -0.028 0.000 0.933 70 D HN 0.627 nan 8.370 nan 0.000 0.513 71 G N 1.019 109.602 108.800 -0.361 0.000 2.157 71 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 71 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 71 G C 0.015 174.750 174.900 -0.276 0.000 0.982 71 G CA -0.274 44.408 45.100 -0.697 0.000 0.650 71 G HN 0.152 nan 8.290 nan 0.000 0.527 72 L N 1.154 122.323 121.223 -0.090 0.000 2.305 72 L HA 0.594 4.934 4.340 0.000 0.000 0.281 72 L C 0.880 177.849 176.870 0.166 0.000 1.085 72 L CA -0.589 54.256 54.840 0.008 0.000 0.813 72 L CB 1.662 43.721 42.059 -0.001 0.000 1.157 72 L HN -0.005 nan 8.230 nan 0.000 0.436 73 V N 4.730 124.728 119.914 0.141 0.000 2.546 73 V HA 0.441 4.561 4.120 0.000 0.000 0.284 73 V C -0.419 175.821 176.094 0.244 0.000 1.050 73 V CA -0.361 62.045 62.300 0.177 0.000 0.981 73 V CB 0.644 32.520 31.823 0.089 0.000 0.990 73 V HN 0.741 nan 8.190 nan 0.000 0.474 74 Y N 1.693 122.040 120.300 0.078 0.000 2.670 74 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 74 Y C 0.007 175.962 175.900 0.092 0.000 1.185 74 Y CA -1.354 56.787 58.100 0.067 0.000 1.053 74 Y CB 1.367 39.862 38.460 0.059 0.000 1.298 74 Y HN 0.671 nan 8.280 nan 0.000 0.459 75 G N 1.134 110.017 108.800 0.139 0.000 2.320 75 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 75 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 75 G C -0.976 174.024 174.900 0.166 0.000 1.126 75 G CA -0.438 44.703 45.100 0.068 0.000 0.896 75 G HN 0.707 nan 8.290 nan 0.000 0.436 76 S N 1.281 117.022 115.700 0.068 0.000 2.525 76 S HA 0.235 4.705 4.470 0.000 0.000 0.290 76 S C 1.189 175.921 174.600 0.219 0.000 1.152 76 S CA -0.686 57.632 58.200 0.197 0.000 1.072 76 S CB 1.390 64.650 63.200 0.100 0.000 1.027 76 S HN 0.533 nan 8.310 nan 0.000 0.500 77 Q N 1.661 121.576 119.800 0.192 0.000 2.224 77 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 77 Q C 0.902 177.009 176.000 0.178 0.000 0.970 77 Q CA 0.964 56.863 55.803 0.160 0.000 0.865 77 Q CB -0.375 28.429 28.738 0.109 0.000 0.922 77 Q HN 0.882 nan 8.270 nan 0.000 0.445 78 T N -1.723 112.905 114.554 0.123 0.000 2.906 78 T HA 0.548 4.898 4.350 0.000 0.000 0.295 78 T C -2.894 171.645 174.700 -0.268 0.000 1.075 78 T CA -2.251 59.830 62.100 -0.033 0.000 1.005 78 T CB 2.769 71.612 68.868 -0.041 0.000 1.136 78 T HN -0.195 nan 8.240 nan 0.000 0.498 79 P HA 0.358 nan 4.420 nan 0.000 0.291 79 P C -1.251 175.830 177.300 -0.366 0.000 1.378 79 P CA -0.311 62.233 63.100 -0.927 0.000 0.853 79 P CB 0.170 30.888 31.700 -1.637 0.000 1.002 80 N N 1.062 119.698 118.700 -0.105 0.000 3.167 80 N HA 0.160 4.900 4.740 0.000 0.000 0.323 80 N C 1.041 176.581 175.510 0.050 0.000 1.478 80 N CA -0.946 52.098 53.050 -0.009 0.000 0.753 80 N CB 0.282 38.761 38.487 -0.012 0.000 1.721 80 N HN 0.214 nan 8.380 nan 0.000 0.618 81 E N -0.754 119.448 120.200 0.003 0.000 2.267 81 E HA -0.231 4.119 4.350 0.000 0.000 0.197 81 E C 0.425 176.968 176.600 -0.096 0.000 0.998 81 E CA 1.322 57.692 56.400 -0.051 0.000 0.830 81 E CB -0.359 29.299 29.700 -0.070 0.000 0.751 81 E HN 0.652 nan 8.360 nan 0.000 0.491 82 E N -0.205 119.970 120.200 -0.042 0.000 2.482 82 E HA -0.028 4.322 4.350 0.000 0.000 0.196 82 E C 1.201 177.726 176.600 -0.126 0.000 1.047 82 E CA 0.578 56.950 56.400 -0.047 0.000 0.869 82 E CB 0.191 29.951 29.700 0.100 0.000 0.836 82 E HN 0.422 nan 8.360 nan 0.000 0.520 83 C N 0.507 119.772 119.300 -0.059 0.000 2.906 83 C HA 0.268 4.728 4.460 0.000 0.000 0.274 83 C C 1.018 175.992 174.990 -0.027 0.000 1.257 83 C CA -0.565 58.490 59.018 0.061 0.000 1.695 83 C CB -0.564 27.326 27.740 0.251 0.000 1.958 83 C HN 0.213 nan 8.230 nan 0.000 0.619 84 L N 1.509 122.552 121.223 -0.298 0.000 2.319 84 L HA 0.415 4.755 4.340 0.000 0.000 0.280 84 L C -0.703 175.874 176.870 -0.489 0.000 1.099 84 L CA 0.284 54.878 54.840 -0.410 0.000 0.828 84 L CB 0.455 42.276 42.059 -0.396 0.000 1.150 84 L HN 0.153 nan 8.230 nan 0.000 0.442 85 F N 3.119 122.990 119.950 -0.132 0.000 2.532 85 F HA 0.468 4.995 4.527 0.000 0.000 0.321 85 F C -0.132 175.668 175.800 -0.000 0.000 1.089 85 F CA -0.707 57.281 58.000 -0.019 0.000 0.926 85 F CB 1.655 40.704 39.000 0.082 0.000 1.168 85 F HN 0.153 nan 8.300 nan 0.000 0.459 86 L N 2.444 123.771 121.223 0.173 0.000 2.261 86 L HA 0.333 4.673 4.340 0.000 0.000 0.289 86 L C 0.082 176.990 176.870 0.063 0.000 1.059 86 L CA -0.291 54.604 54.840 0.092 0.000 0.816 86 L CB 0.710 42.799 42.059 0.049 0.000 1.191 86 L HN 0.630 nan 8.230 nan 0.000 0.431 87 E N 5.278 125.489 120.200 0.017 0.000 2.089 87 E HA 0.278 4.628 4.350 0.000 0.000 0.284 87 E C -0.770 175.725 176.600 -0.175 0.000 1.023 87 E CA -0.653 55.632 56.400 -0.192 0.000 0.819 87 E CB 0.606 30.312 29.700 0.010 0.000 1.076 87 E HN 0.451 nan 8.360 nan 0.000 0.396 88 R N 3.082 123.460 120.500 -0.202 0.000 2.854 88 R HA 0.396 4.736 4.340 0.000 0.000 0.271 88 R C -0.614 175.646 176.300 -0.066 0.000 0.994 88 R CA -1.139 54.903 56.100 -0.098 0.000 0.945 88 R CB 1.056 31.369 30.300 0.022 0.000 1.194 88 R HN 0.529 nan 8.270 nan 0.000 0.476 89 L N 1.070 122.275 121.223 -0.030 0.000 2.436 89 L HA 0.319 4.659 4.340 0.000 0.000 0.265 89 L C -0.324 176.599 176.870 0.088 0.000 1.168 89 L CA 0.371 55.218 54.840 0.012 0.000 0.815 89 L CB 0.577 42.635 42.059 -0.001 0.000 1.109 89 L HN 0.567 nan 8.230 nan 0.000 0.462 90 E N 1.934 122.218 120.200 0.140 0.000 2.321 90 E HA 0.306 4.656 4.350 0.000 0.000 0.278 90 E C -0.921 175.822 176.600 0.238 0.000 0.902 90 E CA -0.296 56.219 56.400 0.192 0.000 0.758 90 E CB 1.126 30.951 29.700 0.208 0.000 1.213 90 E HN 0.588 nan 8.360 nan 0.000 0.426 91 E N 2.757 123.069 120.200 0.186 0.000 2.440 91 E HA -0.327 4.023 4.350 0.000 0.000 0.246 91 E C -0.585 176.124 176.600 0.183 0.000 1.165 91 E CA 0.762 57.277 56.400 0.192 0.000 0.726 91 E CB -1.553 28.302 29.700 0.258 0.000 1.271 91 E HN 0.780 nan 8.360 nan 0.000 0.397 92 N N -2.168 116.611 118.700 0.131 0.000 2.681 92 N HA -0.285 4.455 4.740 0.000 0.000 0.250 92 N C 0.378 175.966 175.510 0.130 0.000 1.133 92 N CA 1.811 54.920 53.050 0.099 0.000 0.732 92 N CB -0.854 37.675 38.487 0.070 0.000 1.107 92 N HN 0.694 nan 8.380 nan 0.000 0.559 93 H N -2.770 116.298 119.070 -0.004 0.000 2.129 93 H HA 0.248 4.804 4.556 -0.000 0.000 0.165 93 H C -0.290 174.934 175.328 -0.174 0.000 0.928 93 H CA 0.117 56.074 56.048 -0.153 0.000 0.904 93 H CB 0.266 29.818 29.762 -0.350 0.000 0.940 93 H HN 0.152 nan 8.280 nan 0.000 0.394 94 Y N 1.051 121.320 120.300 -0.051 0.000 2.334 94 Y HA 0.348 4.898 4.550 0.000 0.000 0.325 94 Y C 0.198 176.072 175.900 -0.043 0.000 1.308 94 Y CA -0.570 57.481 58.100 -0.081 0.000 1.389 94 Y CB 0.429 38.919 38.460 0.049 0.000 1.328 94 Y HN 0.190 nan 8.280 nan 0.000 0.532 95 N N -0.075 118.743 118.700 0.198 0.000 2.430 95 N HA 0.432 5.172 4.740 0.000 0.000 0.292 95 N C -0.986 174.559 175.510 0.059 0.000 1.051 95 N CA -0.621 52.455 53.050 0.044 0.000 0.917 95 N CB 1.437 39.963 38.487 0.065 0.000 1.164 95 N HN 0.622 nan 8.380 nan 0.000 0.484 96 T N -1.405 113.050 114.554 -0.166 0.000 2.893 96 T HA 0.559 4.909 4.350 0.000 0.000 0.291 96 T C -1.216 173.244 174.700 -0.400 0.000 1.028 96 T CA -0.643 61.441 62.100 -0.026 0.000 0.995 96 T CB 0.743 69.726 68.868 0.191 0.000 1.051 96 T HN 0.263 nan 8.240 nan 0.000 0.470 97 Y N 1.331 121.725 120.300 0.157 0.000 2.376 97 Y HA 0.555 5.105 4.550 -0.000 0.000 0.326 97 Y C -0.043 176.004 175.900 0.245 0.000 0.970 97 Y CA -1.166 56.988 58.100 0.090 0.000 1.248 97 Y CB 0.952 39.245 38.460 -0.278 0.000 1.117 97 Y HN 0.583 nan 8.280 nan 0.000 0.476 98 I N 2.209 122.915 120.570 0.226 0.000 2.353 98 I HA 0.180 4.350 4.170 0.000 0.000 0.293 98 I C 0.508 176.675 176.117 0.082 0.000 0.992 98 I CA -0.609 60.672 61.300 -0.032 0.000 1.268 98 I CB 1.421 39.245 38.000 -0.292 0.000 1.387 98 I HN 0.514 nan 8.210 nan 0.000 0.478 99 S N 5.891 121.604 115.700 0.022 0.000 2.546 99 S HA -0.034 4.436 4.470 0.000 0.000 0.290 99 S C 1.236 175.699 174.600 -0.228 0.000 1.262 99 S CA -0.077 57.999 58.200 -0.205 0.000 1.083 99 S CB 0.372 63.598 63.200 0.043 0.000 0.859 99 S HN 0.764 nan 8.310 nan 0.000 0.495 100 K N 4.614 124.818 120.400 -0.328 0.000 2.025 100 K HA -0.129 4.191 4.320 0.000 0.000 0.207 100 K C 2.107 178.551 176.600 -0.259 0.000 1.049 100 K CA 1.600 57.744 56.287 -0.238 0.000 0.933 100 K CB -0.270 32.090 32.500 -0.234 0.000 0.714 100 K HN 0.717 nan 8.250 nan 0.000 0.438 101 K N -0.385 119.809 120.400 -0.343 0.000 2.103 101 K HA -0.157 4.164 4.320 0.000 0.000 0.207 101 K C 0.845 177.070 176.600 -0.625 0.000 1.048 101 K CA 1.446 57.450 56.287 -0.473 0.000 0.930 101 K CB 0.043 32.206 32.500 -0.562 0.000 0.716 101 K HN 0.362 nan 8.250 nan 0.000 0.444 102 H N -1.006 117.942 119.070 -0.203 0.000 2.469 102 H HA 0.256 4.812 4.556 -0.000 0.000 0.286 102 H C 1.114 176.246 175.328 -0.327 0.000 1.106 102 H CA 0.391 56.236 56.048 -0.338 0.000 1.055 102 H CB 0.713 30.221 29.762 -0.424 0.000 1.618 102 H HN 0.266 nan 8.280 nan 0.000 0.559 103 A N 1.680 124.391 122.820 -0.182 0.000 1.917 103 A HA -0.220 4.100 4.320 0.000 0.000 0.219 103 A C 2.329 179.821 177.584 -0.154 0.000 1.182 103 A CA 1.827 53.767 52.037 -0.163 0.000 0.633 103 A CB -0.098 18.827 19.000 -0.126 0.000 0.819 103 A HN 0.457 nan 8.150 nan 0.000 0.448 104 E N 0.736 120.843 120.200 -0.155 0.000 2.333 104 E HA -0.189 4.161 4.350 0.000 0.000 0.198 104 E C 1.243 177.751 176.600 -0.153 0.000 1.007 104 E CA 1.490 57.816 56.400 -0.125 0.000 0.845 104 E CB -0.359 29.273 29.700 -0.114 0.000 0.766 104 E HN 0.694 nan 8.360 nan 0.000 0.507 105 K N 0.180 120.408 120.400 -0.287 0.000 2.393 105 K HA 0.068 4.388 4.320 0.000 0.000 0.193 105 K C -0.198 176.310 176.600 -0.153 0.000 1.026 105 K CA 0.202 56.258 56.287 -0.385 0.000 1.064 105 K CB 0.087 31.920 32.500 -1.111 0.000 0.833 105 K HN -0.037 nan 8.250 nan 0.000 0.521 106 N N 0.340 118.965 118.700 -0.125 0.000 2.746 106 N HA -0.150 4.590 4.740 0.000 0.000 0.250 106 N C -1.726 173.822 175.510 0.064 0.000 1.055 106 N CA 0.690 53.681 53.050 -0.099 0.000 0.699 106 N CB -1.235 37.340 38.487 0.147 0.000 0.919 106 N HN 0.236 nan 8.380 nan 0.000 0.548 107 W N 0.741 121.893 121.300 -0.246 0.000 2.316 107 W HA 0.531 5.191 4.660 -0.000 0.000 0.308 107 W C 0.306 176.712 176.519 -0.188 0.000 1.106 107 W CA -0.554 56.738 57.345 -0.087 0.000 1.262 107 W CB -0.140 29.313 29.460 -0.013 0.000 1.233 107 W HN -0.008 nan 8.180 nan 0.000 0.447 108 F N 2.772 122.845 119.950 0.206 0.000 2.557 108 F HA 0.481 5.008 4.527 -0.000 0.000 0.336 108 F C 0.075 175.973 175.800 0.163 0.000 1.058 108 F CA -1.518 56.581 58.000 0.164 0.000 0.988 108 F CB 0.680 39.714 39.000 0.056 0.000 1.275 108 F HN -0.072 nan 8.300 nan 0.000 0.488 109 L N 1.457 122.919 121.223 0.398 0.000 2.331 109 L HA 0.771 5.111 4.340 0.000 0.000 0.278 109 L C -0.168 176.893 176.870 0.318 0.000 1.106 109 L CA 0.346 55.307 54.840 0.201 0.000 0.824 109 L CB 0.289 42.263 42.059 -0.141 0.000 1.142 109 L HN 0.646 nan 8.230 nan 0.000 0.443 110 G N 5.045 113.997 108.800 0.253 0.000 2.698 110 G HA2 0.561 4.521 3.960 0.000 0.000 0.293 110 G HA3 0.561 4.521 3.960 0.000 0.000 0.293 110 G C -2.082 172.881 174.900 0.104 0.000 1.437 110 G CA -0.767 44.466 45.100 0.222 0.000 0.852 110 G HN 0.660 nan 8.290 nan 0.000 0.499 111 L N 1.094 122.302 121.223 -0.025 0.000 2.362 111 L HA 0.489 4.829 4.340 0.000 0.000 0.275 111 L C 0.300 177.078 176.870 -0.155 0.000 0.998 111 L CA -0.970 53.812 54.840 -0.098 0.000 0.820 111 L CB 2.354 44.335 42.059 -0.130 0.000 1.270 111 L HN 0.397 nan 8.230 nan 0.000 0.415 112 K N 1.892 122.205 120.400 -0.145 0.000 2.138 112 K HA 0.196 4.516 4.320 0.000 0.000 0.251 112 K C 0.661 177.187 176.600 -0.123 0.000 1.015 112 K CA -0.573 55.638 56.287 -0.127 0.000 0.917 112 K CB 1.035 33.473 32.500 -0.104 0.000 1.021 112 K HN 0.470 nan 8.250 nan 0.000 0.485 113 K N 1.180 121.539 120.400 -0.068 0.000 2.281 113 K HA -0.176 4.144 4.320 0.000 0.000 0.203 113 K C 1.172 177.817 176.600 0.075 0.000 1.046 113 K CA 1.520 57.811 56.287 0.006 0.000 0.938 113 K CB -0.193 32.300 32.500 -0.011 0.000 0.737 113 K HN 0.541 nan 8.250 nan 0.000 0.458 114 N N -0.288 118.389 118.700 -0.039 0.000 2.336 114 N HA -0.006 4.734 4.740 0.000 0.000 0.189 114 N C 0.986 176.358 175.510 -0.230 0.000 1.113 114 N CA 0.879 53.901 53.050 -0.047 0.000 0.858 114 N CB 0.527 38.991 38.487 -0.039 0.000 0.970 114 N HN 0.208 nan 8.380 nan 0.000 0.471 115 G N -0.511 107.930 108.800 -0.598 0.000 2.176 115 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 115 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 115 G C -0.043 174.629 174.900 -0.380 0.000 0.979 115 G CA 0.428 44.945 45.100 -0.971 0.000 0.641 115 G HN 0.882 nan 8.290 nan 0.000 0.530 116 S N -0.912 114.651 115.700 -0.228 0.000 2.578 116 S HA 0.665 5.135 4.470 0.000 0.000 0.283 116 S C 0.606 175.146 174.600 -0.101 0.000 1.195 116 S CA -0.316 57.810 58.200 -0.124 0.000 1.050 116 S CB 2.040 65.191 63.200 -0.081 0.000 1.012 116 S HN 0.771 nan 8.310 nan 0.000 0.511 117 C N 2.948 122.214 119.300 -0.057 0.000 2.676 117 C HA 0.294 4.754 4.460 0.000 0.000 0.416 117 C C 1.151 176.118 174.990 -0.038 0.000 1.299 117 C CA -0.306 58.694 59.018 -0.031 0.000 2.048 117 C CB -0.526 27.212 27.740 -0.004 0.000 2.713 117 C HN 0.830 nan 8.230 nan 0.000 0.624 118 K N 1.908 122.290 120.400 -0.030 0.000 2.098 118 K HA 0.391 4.711 4.320 0.000 0.000 0.257 118 K C -0.013 176.550 176.600 -0.062 0.000 0.999 118 K CA -0.314 55.944 56.287 -0.048 0.000 0.924 118 K CB 0.692 33.163 32.500 -0.048 0.000 1.028 118 K HN 0.591 nan 8.250 nan 0.000 0.466 119 R N -0.010 120.425 120.500 -0.108 0.000 2.368 119 R HA 0.106 4.446 4.340 0.000 0.000 0.302 119 R C 1.405 177.524 176.300 -0.302 0.000 1.002 119 R CA -0.162 55.821 56.100 -0.195 0.000 0.929 119 R CB 1.218 31.391 30.300 -0.210 0.000 1.073 119 R HN 0.935 nan 8.270 nan 0.000 0.464 120 G N 3.945 112.439 108.800 -0.510 0.000 2.624 120 G HA2 -0.258 3.702 3.960 0.000 0.000 0.221 120 G HA3 -0.258 3.702 3.960 0.000 0.000 0.221 120 G C -0.984 173.399 174.900 -0.862 0.000 1.169 120 G CA 0.709 45.328 45.100 -0.802 0.000 0.771 120 G HN 0.497 nan 8.290 nan 0.000 0.598 121 P HA -0.015 nan 4.420 nan 0.000 0.222 121 P C 1.412 178.700 177.300 -0.019 0.000 1.147 121 P CA 0.782 63.738 63.100 -0.240 0.000 0.790 121 P CB 0.140 31.756 31.700 -0.139 0.000 0.780 122 R N -0.360 120.096 120.500 -0.075 0.000 2.388 122 R HA 0.160 4.500 4.340 0.000 0.000 0.247 122 R C 0.861 177.184 176.300 0.040 0.000 0.931 122 R CA 0.397 56.504 56.100 0.013 0.000 1.082 122 R CB -0.586 29.695 30.300 -0.031 0.000 1.135 122 R HN 0.283 nan 8.270 nan 0.000 0.525 123 T N -0.715 113.879 114.554 0.066 0.000 2.925 123 T HA 0.599 4.949 4.350 0.000 0.000 0.285 123 T C -0.406 174.410 174.700 0.194 0.000 1.021 123 T CA -0.679 61.443 62.100 0.037 0.000 1.042 123 T CB 1.776 70.737 68.868 0.154 0.000 1.037 123 T HN 0.503 nan 8.240 nan 0.000 0.481 124 H N -1.795 117.277 119.070 0.004 0.000 3.005 124 H HA 0.432 4.988 4.556 0.000 0.000 0.311 124 H C -1.869 173.317 175.328 -0.236 0.000 1.366 124 H CA -1.235 54.838 56.048 0.041 0.000 1.210 124 H CB -0.309 29.531 29.762 0.129 0.000 1.894 124 H HN 0.547 nan 8.280 nan 0.000 0.520 125 Y N 1.071 121.408 120.300 0.061 0.000 2.811 125 Y HA 0.276 4.826 4.550 -0.000 0.000 0.334 125 Y C 1.914 177.831 175.900 0.029 0.000 1.247 125 Y CA 2.522 60.589 58.100 -0.056 0.000 1.526 125 Y CB 0.460 39.008 38.460 0.147 0.000 1.284 125 Y HN 1.181 nan 8.280 nan 0.000 0.586 126 G N 1.793 110.653 108.800 0.099 0.000 2.213 126 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 126 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 126 G C 0.103 174.954 174.900 -0.081 0.000 0.992 126 G CA -0.235 44.898 45.100 0.056 0.000 0.632 126 G HN 0.550 nan 8.290 nan 0.000 0.511 127 Q N 0.110 119.752 119.800 -0.262 0.000 2.306 127 Q HA 0.523 4.863 4.340 0.000 0.000 0.241 127 Q C 1.008 176.841 176.000 -0.278 0.000 0.948 127 Q CA -0.579 55.038 55.803 -0.309 0.000 0.886 127 Q CB 0.895 29.354 28.738 -0.465 0.000 1.227 127 Q HN -0.012 nan 8.270 nan 0.000 0.457 128 K N 1.014 121.268 120.400 -0.244 0.000 2.296 128 K HA -0.004 4.316 4.320 0.000 0.000 0.200 128 K C 1.621 178.021 176.600 -0.333 0.000 1.048 128 K CA 0.848 56.967 56.287 -0.280 0.000 0.966 128 K CB -0.314 32.051 32.500 -0.225 0.000 0.754 128 K HN 0.687 nan 8.250 nan 0.000 0.466 129 A N 1.607 124.251 122.820 -0.293 0.000 2.019 129 A HA -0.121 4.199 4.320 0.000 0.000 0.219 129 A C 1.953 179.356 177.584 -0.302 0.000 1.164 129 A CA 1.345 53.208 52.037 -0.289 0.000 0.644 129 A CB -0.695 18.178 19.000 -0.211 0.000 0.805 129 A HN 0.443 nan 8.150 nan 0.000 0.449 130 I N -3.052 117.355 120.570 -0.272 0.000 3.684 130 I HA 0.279 4.449 4.170 0.000 0.000 0.304 130 I C -0.258 175.844 176.117 -0.026 0.000 1.278 130 I CA -0.138 61.103 61.300 -0.098 0.000 1.272 130 I CB -0.125 37.674 38.000 -0.334 0.000 1.029 130 I HN -0.006 nan 8.210 nan 0.000 0.458 131 L N 2.225 123.255 121.223 -0.322 0.000 2.260 131 L HA 0.447 4.787 4.340 0.000 0.000 0.289 131 L C -0.909 175.755 176.870 -0.344 0.000 1.057 131 L CA -0.154 54.490 54.840 -0.326 0.000 0.811 131 L CB 0.353 41.942 42.059 -0.783 0.000 1.184 131 L HN 0.026 nan 8.230 nan 0.000 0.429 132 F N 3.304 123.312 119.950 0.098 0.000 2.579 132 F HA 0.618 5.145 4.527 -0.000 0.000 0.324 132 F C -0.086 175.890 175.800 0.293 0.000 1.058 132 F CA -0.737 57.371 58.000 0.181 0.000 0.944 132 F CB 1.805 40.935 39.000 0.218 0.000 1.245 132 F HN 0.156 nan 8.300 nan 0.000 0.477 133 L N 3.930 125.452 121.223 0.499 0.000 2.343 133 L HA 0.455 4.795 4.340 0.000 0.000 0.278 133 L C -2.603 174.486 176.870 0.364 0.000 0.996 133 L CA -1.981 53.083 54.840 0.373 0.000 0.831 133 L CB 2.046 44.329 42.059 0.374 0.000 1.232 133 L HN 0.263 nan 8.230 nan 0.000 0.413 134 P HA 0.300 nan 4.420 nan 0.000 0.287 134 P C -1.053 176.357 177.300 0.183 0.000 1.307 134 P CA -0.128 63.114 63.100 0.237 0.000 0.777 134 P CB 0.831 32.648 31.700 0.195 0.000 0.883 135 L N 6.071 127.415 121.223 0.201 0.000 2.322 135 L HA 0.462 4.802 4.340 0.000 0.000 0.281 135 L C -2.091 174.837 176.870 0.097 0.000 1.014 135 L CA -2.920 52.005 54.840 0.141 0.000 0.815 135 L CB 1.824 43.982 42.059 0.165 0.000 1.247 135 L HN 0.139 nan 8.230 nan 0.000 0.421 136 P HA -0.035 nan 4.420 nan 0.000 0.263 136 P C -0.105 177.205 177.300 0.016 0.000 1.175 136 P CA 0.167 63.288 63.100 0.035 0.000 0.761 136 P CB 0.968 32.679 31.700 0.019 0.000 0.794 137 V N 0.000 119.918 119.914 0.006 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 137 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556