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 3fji_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEILFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG 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 0.000 175.822 175.800 0.036 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.607 122.305 118.700 -0.003 0.000 2.399 2 N HA 0.326 5.066 4.740 0.001 0.000 0.259 2 N C -0.304 175.121 175.510 -0.142 0.000 1.160 2 N CA 0.353 53.373 53.050 -0.051 0.000 0.946 2 N CB 0.893 39.374 38.487 -0.010 0.000 1.156 2 N HN 0.349 nan 8.380 nan 0.000 0.489 3 L N 3.680 124.776 121.223 -0.212 0.000 2.399 3 L HA 0.559 4.900 4.340 0.001 0.000 0.265 3 L C -1.805 175.000 176.870 -0.108 0.000 1.089 3 L CA -1.773 52.939 54.840 -0.213 0.000 0.802 3 L CB 0.945 42.834 42.059 -0.285 0.000 1.180 3 L HN 0.224 nan 8.230 nan 0.000 0.454 4 P HA 0.244 nan 4.420 nan 0.000 0.282 4 P C -2.191 175.073 177.300 -0.060 0.000 1.259 4 P CA -1.662 61.409 63.100 -0.048 0.000 0.826 4 P CB 0.582 32.268 31.700 -0.023 0.000 1.064 5 P HA -0.139 nan 4.420 nan 0.000 0.221 5 P C 0.752 177.967 177.300 -0.143 0.000 1.141 5 P CA 1.350 64.405 63.100 -0.076 0.000 0.794 5 P CB -0.534 31.132 31.700 -0.057 0.000 0.764 6 G N 1.009 109.696 108.800 -0.188 0.000 3.276 6 G HA2 -0.170 3.790 3.960 0.001 0.000 0.679 6 G HA3 -0.170 3.790 3.960 0.001 0.000 0.679 6 G C -0.695 173.838 174.900 -0.612 0.000 0.911 6 G CA -0.621 44.197 45.100 -0.470 0.000 0.797 6 G HN 0.353 nan 8.290 nan 0.000 0.503 7 N N 1.661 119.945 118.700 -0.693 0.000 2.664 7 N HA 0.385 5.125 4.740 0.001 0.000 0.257 7 N C -0.436 174.918 175.510 -0.260 0.000 1.108 7 N CA -0.548 52.275 53.050 -0.379 0.000 0.822 7 N CB 1.167 39.583 38.487 -0.118 0.000 1.199 7 N HN 0.520 nan 8.380 nan 0.000 0.529 8 Y N 0.076 120.398 120.300 0.036 0.000 2.453 8 Y HA 0.292 4.843 4.550 0.000 0.000 0.247 8 Y C 1.916 177.832 175.900 0.027 0.000 1.124 8 Y CA -0.550 57.570 58.100 0.034 0.000 1.243 8 Y CB 0.357 38.836 38.460 0.031 0.000 1.213 8 Y HN 0.097 nan 8.280 nan 0.000 0.523 9 K N 2.003 122.470 120.400 0.112 0.000 2.034 9 K HA -0.152 4.169 4.320 0.001 0.000 0.214 9 K C 0.496 177.136 176.600 0.066 0.000 1.051 9 K CA 1.633 57.964 56.287 0.073 0.000 0.931 9 K CB -0.216 32.302 32.500 0.029 0.000 0.715 9 K HN 0.471 nan 8.250 nan 0.000 0.446 10 K N 0.102 120.536 120.400 0.057 0.000 2.480 10 K HA 0.394 4.715 4.320 0.001 0.000 0.258 10 K C -2.862 173.766 176.600 0.046 0.000 0.990 10 K CA -1.954 54.358 56.287 0.042 0.000 0.857 10 K CB 1.731 34.244 32.500 0.023 0.000 1.384 10 K HN -0.235 nan 8.250 nan 0.000 0.446 11 P HA -0.049 nan 4.420 nan 0.000 0.267 11 P C -0.682 176.634 177.300 0.026 0.000 1.201 11 P CA -0.308 62.805 63.100 0.021 0.000 0.775 11 P CB 1.041 32.738 31.700 -0.005 0.000 0.854 12 V N 2.605 122.541 119.914 0.037 0.000 3.165 12 V HA 0.487 4.607 4.120 0.001 0.000 0.309 12 V C -1.005 175.128 176.094 0.065 0.000 1.267 12 V CA -1.195 61.137 62.300 0.054 0.000 1.067 12 V CB 2.266 34.141 31.823 0.087 0.000 1.082 12 V HN 0.313 nan 8.190 nan 0.000 0.451 13 L N 2.740 124.032 121.223 0.114 0.000 2.329 13 L HA 0.562 4.903 4.340 0.001 0.000 0.279 13 L C -0.898 176.168 176.870 0.326 0.000 1.014 13 L CA -0.575 54.381 54.840 0.193 0.000 0.814 13 L CB 1.682 43.834 42.059 0.156 0.000 1.257 13 L HN 0.411 nan 8.230 nan 0.000 0.424 14 L N 3.787 125.214 121.223 0.340 0.000 2.288 14 L HA 0.279 4.619 4.340 0.001 0.000 0.283 14 L C -0.712 176.478 176.870 0.533 0.000 1.072 14 L CA -0.408 54.660 54.840 0.380 0.000 0.862 14 L CB 0.134 42.266 42.059 0.122 0.000 1.245 14 L HN 0.476 nan 8.230 nan 0.000 0.432 15 Y N 3.655 124.164 120.300 0.348 0.000 2.365 15 Y HA 0.221 4.771 4.550 0.001 0.000 0.340 15 Y C 0.113 175.978 175.900 -0.057 0.000 1.016 15 Y CA -0.423 57.700 58.100 0.037 0.000 1.196 15 Y CB 0.999 39.461 38.460 0.004 0.000 1.167 15 Y HN 0.582 nan 8.280 nan 0.000 0.509 16 C N 6.120 124.900 119.300 -0.867 0.000 2.330 16 C HA 0.376 4.836 4.460 0.001 0.000 0.344 16 C C 1.582 175.904 174.990 -1.113 0.000 1.273 16 C CA 0.086 58.475 59.018 -1.048 0.000 1.879 16 C CB 0.146 27.343 27.740 -0.905 0.000 2.376 16 C HN 1.148 nan 8.230 nan 0.000 0.534 17 S N 3.754 118.958 115.700 -0.826 0.000 2.436 17 S HA -0.174 4.296 4.470 0.001 0.000 0.215 17 S C 2.192 176.527 174.600 -0.442 0.000 1.047 17 S CA 2.173 60.031 58.200 -0.570 0.000 1.086 17 S CB -0.396 62.445 63.200 -0.599 0.000 1.072 17 S HN 1.005 nan 8.310 nan 0.000 0.411 18 N N 1.423 119.895 118.700 -0.381 0.000 2.122 18 N HA -0.163 4.578 4.740 0.001 0.000 0.199 18 N C 1.620 176.991 175.510 -0.231 0.000 1.007 18 N CA 2.491 55.385 53.050 -0.260 0.000 0.892 18 N CB -1.408 36.943 38.487 -0.227 0.000 1.050 18 N HN 0.495 nan 8.380 nan 0.000 0.468 19 G N -1.815 106.823 108.800 -0.271 0.000 2.673 19 G HA2 0.351 4.312 3.960 0.001 0.000 0.208 19 G HA3 0.351 4.312 3.960 0.001 0.000 0.208 19 G C 0.836 175.439 174.900 -0.496 0.000 1.128 19 G CA 0.472 45.426 45.100 -0.243 0.000 0.805 19 G HN 0.935 nan 8.290 nan 0.000 0.526 20 G N -0.110 108.315 108.800 -0.625 0.000 2.303 20 G HA2 -0.165 3.795 3.960 0.001 0.000 0.260 20 G HA3 -0.165 3.795 3.960 0.001 0.000 0.260 20 G C -0.225 174.187 174.900 -0.814 0.000 1.106 20 G CA 0.169 44.830 45.100 -0.732 0.000 0.900 20 G HN 0.776 nan 8.290 nan 0.000 0.495 21 H N -1.697 117.002 119.070 -0.618 0.000 2.754 21 H HA 0.774 5.331 4.556 0.001 0.000 0.352 21 H C -0.529 174.468 175.328 -0.552 0.000 1.213 21 H CA -0.860 54.932 56.048 -0.428 0.000 1.244 21 H CB 1.125 30.770 29.762 -0.195 0.000 1.843 21 H HN 0.122 nan 8.280 nan 0.000 0.587 22 F N 1.067 121.145 119.950 0.213 0.000 2.444 22 F HA 0.213 4.740 4.527 0.001 0.000 0.342 22 F C -0.357 175.531 175.800 0.146 0.000 1.121 22 F CA -0.903 57.210 58.000 0.188 0.000 0.997 22 F CB 0.992 40.096 39.000 0.173 0.000 1.130 22 F HN 0.221 nan 8.300 nan 0.000 0.454 23 L N 4.970 126.368 121.223 0.292 0.000 2.584 23 L HA 0.176 4.517 4.340 0.001 0.000 0.272 23 L C 0.060 177.005 176.870 0.125 0.000 1.195 23 L CA 0.550 55.483 54.840 0.156 0.000 0.920 23 L CB -0.028 42.050 42.059 0.033 0.000 1.173 23 L HN 0.695 nan 8.230 nan 0.000 0.489 24 R N 5.477 126.028 120.500 0.086 0.000 2.534 24 R HA 0.579 4.919 4.340 0.001 0.000 0.301 24 R C -1.238 175.084 176.300 0.037 0.000 0.961 24 R CA -0.630 55.520 56.100 0.082 0.000 0.871 24 R CB 0.986 31.345 30.300 0.098 0.000 1.170 24 R HN 0.742 nan 8.270 nan 0.000 0.446 25 I N 6.822 127.420 120.570 0.047 0.000 2.442 25 I HA 0.190 4.361 4.170 0.001 0.000 0.279 25 I C -0.077 176.059 176.117 0.032 0.000 1.081 25 I CA -0.585 60.730 61.300 0.024 0.000 1.197 25 I CB 0.964 38.969 38.000 0.008 0.000 1.394 25 I HN 0.480 nan 8.210 nan 0.000 0.488 26 L N 7.075 128.276 121.223 -0.038 0.000 2.506 26 L HA 0.042 4.382 4.340 0.001 0.000 0.281 26 L C -1.105 175.709 176.870 -0.093 0.000 1.228 26 L CA -1.024 53.723 54.840 -0.156 0.000 0.850 26 L CB 0.142 42.118 42.059 -0.138 0.000 1.110 26 L HN 0.275 nan 8.230 nan 0.000 0.496 27 P HA -0.204 nan 4.420 nan 0.000 0.217 27 P C 0.640 177.936 177.300 -0.007 0.000 1.148 27 P CA 1.361 64.446 63.100 -0.025 0.000 0.834 27 P CB -0.009 31.674 31.700 -0.028 0.000 0.783 28 D N -2.319 118.066 120.400 -0.027 0.000 2.363 28 D HA 0.020 4.660 4.640 0.001 0.000 0.226 28 D C 1.429 177.743 176.300 0.023 0.000 1.020 28 D CA 0.937 54.935 54.000 -0.002 0.000 0.892 28 D CB -0.609 40.182 40.800 -0.014 0.000 0.900 28 D HN 0.261 nan 8.370 nan 0.000 0.531 29 G N 0.174 108.995 108.800 0.035 0.000 2.194 29 G HA2 -0.261 3.700 3.960 0.001 0.000 0.236 29 G HA3 -0.261 3.700 3.960 0.001 0.000 0.236 29 G C 0.480 175.428 174.900 0.081 0.000 0.987 29 G CA 0.218 45.367 45.100 0.082 0.000 0.635 29 G HN 0.418 nan 8.290 nan 0.000 0.520 30 T N 1.192 115.767 114.554 0.035 0.000 2.916 30 T HA 0.471 4.822 4.350 0.001 0.000 0.303 30 T C 0.320 175.028 174.700 0.014 0.000 1.025 30 T CA 0.330 62.444 62.100 0.024 0.000 1.142 30 T CB 2.097 70.962 68.868 -0.005 0.000 0.947 30 T HN 0.512 nan 8.240 nan 0.000 0.544 31 V N 4.908 124.833 119.914 0.019 0.000 2.555 31 V HA 0.639 4.759 4.120 0.001 0.000 0.302 31 V C -0.232 175.854 176.094 -0.014 0.000 1.038 31 V CA -0.655 61.647 62.300 0.002 0.000 0.887 31 V CB 1.831 33.657 31.823 0.004 0.000 0.991 31 V HN 1.121 nan 8.190 nan 0.000 0.434 32 D N 2.889 123.277 120.400 -0.022 0.000 3.734 32 D HA 0.547 5.188 4.640 0.001 0.000 0.350 32 D C -0.322 175.951 176.300 -0.045 0.000 1.511 32 D CA 0.035 54.006 54.000 -0.050 0.000 0.956 32 D CB 1.278 42.038 40.800 -0.067 0.000 1.470 32 D HN 0.811 nan 8.370 nan 0.000 0.598 33 G N -1.602 107.127 108.800 -0.118 0.000 2.659 33 G HA2 0.563 4.523 3.960 0.001 0.000 0.296 33 G HA3 0.563 4.523 3.960 0.001 0.000 0.296 33 G C -1.536 173.323 174.900 -0.069 0.000 1.369 33 G CA -0.325 44.723 45.100 -0.086 0.000 0.937 33 G HN 0.580 nan 8.290 nan 0.000 0.485 34 T N -0.639 114.028 114.554 0.189 0.000 2.916 34 T HA 0.428 4.779 4.350 0.001 0.000 0.305 34 T C 0.497 175.464 174.700 0.444 0.000 1.119 34 T CA -0.698 61.577 62.100 0.293 0.000 1.008 34 T CB 1.451 70.437 68.868 0.197 0.000 1.129 34 T HN 0.417 nan 8.240 nan 0.000 0.480 35 R N 1.780 122.502 120.500 0.369 0.000 2.335 35 R HA 0.137 4.477 4.340 0.001 0.000 0.223 35 R C -0.035 176.485 176.300 0.367 0.000 0.940 35 R CA -0.249 56.040 56.100 0.315 0.000 1.086 35 R CB 0.100 30.480 30.300 0.132 0.000 1.073 35 R HN 0.489 nan 8.270 nan 0.000 0.504 36 D N 1.579 122.168 120.400 0.315 0.000 2.422 36 D HA 0.034 4.675 4.640 0.001 0.000 0.227 36 D C 0.696 177.046 176.300 0.083 0.000 1.190 36 D CA -0.049 54.057 54.000 0.177 0.000 0.905 36 D CB 0.658 41.533 40.800 0.125 0.000 1.034 36 D HN -0.023 nan 8.370 nan 0.000 0.507 37 R N 1.388 121.882 120.500 -0.009 0.000 2.280 37 R HA -0.054 4.287 4.340 0.001 0.000 0.207 37 R C 1.396 177.571 176.300 -0.208 0.000 1.043 37 R CA 0.765 56.677 56.100 -0.313 0.000 1.006 37 R CB 0.267 30.442 30.300 -0.208 0.000 0.885 37 R HN 0.304 nan 8.270 nan 0.000 0.467 38 S N -0.676 114.974 115.700 -0.084 0.000 2.583 38 S HA 0.069 4.539 4.470 0.001 0.000 0.239 38 S C -0.086 174.495 174.600 -0.033 0.000 0.966 38 S CA -0.660 57.505 58.200 -0.058 0.000 0.973 38 S CB 0.260 63.444 63.200 -0.026 0.000 0.794 38 S HN 0.091 nan 8.310 nan 0.000 0.463 39 D N 2.668 123.051 120.400 -0.028 0.000 2.277 39 D HA 0.062 4.702 4.640 0.001 0.000 0.249 39 D C 0.890 177.184 176.300 -0.010 0.000 1.134 39 D CA -0.229 53.788 54.000 0.029 0.000 0.863 39 D CB 1.231 42.079 40.800 0.080 0.000 1.143 39 D HN 0.549 nan 8.370 nan 0.000 0.458 40 Q N 2.331 122.114 119.800 -0.028 0.000 2.431 40 Q HA -0.027 4.314 4.340 0.001 0.000 0.210 40 Q C -0.065 175.720 176.000 -0.358 0.000 0.958 40 Q CA 0.899 56.595 55.803 -0.178 0.000 0.957 40 Q CB -0.073 28.535 28.738 -0.218 0.000 1.007 40 Q HN 0.493 nan 8.270 nan 0.000 0.511 41 H N -0.010 119.049 119.070 -0.018 0.000 2.784 41 H HA 0.245 4.801 4.556 0.001 0.000 0.273 41 H C 1.103 176.429 175.328 -0.004 0.000 1.112 41 H CA -0.106 55.934 56.048 -0.013 0.000 1.162 41 H CB 0.643 30.403 29.762 -0.003 0.000 1.586 41 H HN 0.480 nan 8.280 nan 0.000 0.548 42 I N -2.215 118.392 120.570 0.061 0.000 3.968 42 I HA 0.222 4.392 4.170 0.001 0.000 0.328 42 I C -0.264 175.862 176.117 0.015 0.000 1.290 42 I CA -0.178 61.162 61.300 0.067 0.000 1.163 42 I CB 0.356 38.402 38.000 0.076 0.000 1.024 42 I HN -0.128 nan 8.210 nan 0.000 0.413 43 Q N 2.802 122.582 119.800 -0.033 0.000 2.307 43 Q HA 0.615 4.955 4.340 0.001 0.000 0.259 43 Q C -0.997 174.980 176.000 -0.038 0.000 0.998 43 Q CA 0.495 56.272 55.803 -0.043 0.000 0.923 43 Q CB 1.544 30.239 28.738 -0.070 0.000 1.196 43 Q HN 0.440 nan 8.270 nan 0.000 0.416 44 L N 1.847 123.057 121.223 -0.023 0.000 2.370 44 L HA 0.536 4.876 4.340 0.001 0.000 0.266 44 L C -0.527 176.331 176.870 -0.019 0.000 1.002 44 L CA -1.298 53.519 54.840 -0.039 0.000 0.818 44 L CB 1.956 43.981 42.059 -0.056 0.000 1.325 44 L HN 0.389 nan 8.230 nan 0.000 0.418 45 Q N 2.567 122.348 119.800 -0.031 0.000 2.368 45 Q HA 0.525 4.865 4.340 0.001 0.000 0.263 45 Q C -1.548 174.467 176.000 0.026 0.000 1.009 45 Q CA -0.357 55.450 55.803 0.006 0.000 0.818 45 Q CB 1.364 30.096 28.738 -0.010 0.000 1.239 45 Q HN 0.413 nan 8.270 nan 0.000 0.464 46 L N 2.628 123.902 121.223 0.084 0.000 2.334 46 L HA 0.676 5.017 4.340 0.001 0.000 0.277 46 L C -0.150 176.724 176.870 0.007 0.000 1.075 46 L CA 0.117 55.009 54.840 0.087 0.000 0.804 46 L CB 1.682 43.870 42.059 0.216 0.000 1.174 46 L HN 0.811 nan 8.230 nan 0.000 0.438 47 S N 1.296 116.893 115.700 -0.171 0.000 2.541 47 S HA 0.877 5.348 4.470 0.001 0.000 0.280 47 S C -0.647 173.577 174.600 -0.626 0.000 1.112 47 S CA -0.803 57.198 58.200 -0.331 0.000 0.925 47 S CB 1.753 64.917 63.200 -0.060 0.000 1.067 47 S HN 0.768 nan 8.310 nan 0.000 0.479 48 A N 1.776 124.137 122.820 -0.765 0.000 2.350 48 A HA 0.505 4.825 4.320 0.001 0.000 0.293 48 A C 1.076 178.421 177.584 -0.399 0.000 1.231 48 A CA -0.343 51.337 52.037 -0.595 0.000 0.883 48 A CB 0.139 18.899 19.000 -0.400 0.000 1.133 48 A HN 1.026 nan 8.150 nan 0.000 0.533 49 E N 2.733 122.646 120.200 -0.477 0.000 2.047 49 E HA -0.048 4.302 4.350 0.001 0.000 0.191 49 E C 0.792 177.285 176.600 -0.178 0.000 0.987 49 E CA 1.779 57.925 56.400 -0.424 0.000 0.799 49 E CB 0.011 29.424 29.700 -0.478 0.000 0.752 49 E HN 0.842 nan 8.360 nan 0.000 0.449 50 S N -1.761 113.868 115.700 -0.118 0.000 2.727 50 S HA 0.422 4.893 4.470 0.001 0.000 0.278 50 S C -0.516 174.096 174.600 0.020 0.000 1.186 50 S CA -0.557 57.627 58.200 -0.025 0.000 0.836 50 S CB 0.490 63.691 63.200 0.002 0.000 1.186 50 S HN 0.502 nan 8.310 nan 0.000 0.499 51 V N 0.485 120.452 119.914 0.088 0.000 2.557 51 V HA 0.528 4.649 4.120 0.001 0.000 0.301 51 V C 1.633 177.820 176.094 0.155 0.000 1.026 51 V CA 0.651 63.039 62.300 0.147 0.000 1.137 51 V CB -0.644 31.334 31.823 0.259 0.000 0.917 51 V HN 2.538 nan 8.190 nan 0.000 0.484 52 G N 2.775 111.599 108.800 0.039 0.000 2.245 52 G HA2 -0.266 3.695 3.960 0.001 0.000 0.264 52 G HA3 -0.266 3.695 3.960 0.001 0.000 0.264 52 G C 0.077 175.006 174.900 0.048 0.000 0.985 52 G CA 0.600 45.682 45.100 -0.030 0.000 0.625 52 G HN 0.917 nan 8.290 nan 0.000 0.536 53 E N -0.011 120.213 120.200 0.040 0.000 2.166 53 E HA 0.585 4.935 4.350 0.001 0.000 0.275 53 E C 0.241 176.788 176.600 -0.087 0.000 0.941 53 E CA -0.221 56.188 56.400 0.014 0.000 0.784 53 E CB 2.412 32.107 29.700 -0.008 0.000 1.115 53 E HN 0.776 nan 8.360 nan 0.000 0.399 54 V N 0.145 120.048 119.914 -0.018 0.000 3.167 54 V HA 0.593 4.714 4.120 0.001 0.000 0.310 54 V C -1.517 174.606 176.094 0.049 0.000 1.207 54 V CA -0.805 61.418 62.300 -0.129 0.000 1.059 54 V CB 1.393 33.206 31.823 -0.016 0.000 1.079 54 V HN 0.485 nan 8.190 nan 0.000 0.446 55 Y N 0.172 120.514 120.300 0.070 0.000 2.562 55 Y HA 0.801 5.351 4.550 0.000 0.000 0.343 55 Y C -0.089 175.860 175.900 0.082 0.000 1.025 55 Y CA -2.103 56.095 58.100 0.164 0.000 1.082 55 Y CB 1.974 40.568 38.460 0.224 0.000 1.264 55 Y HN 0.599 nan 8.280 nan 0.000 0.478 56 I N 2.646 123.374 120.570 0.263 0.000 2.476 56 I HA 0.341 4.512 4.170 0.001 0.000 0.281 56 I C -0.635 175.448 176.117 -0.056 0.000 1.040 56 I CA -0.679 60.623 61.300 0.004 0.000 1.094 56 I CB 1.571 39.446 38.000 -0.208 0.000 1.219 56 I HN 0.376 nan 8.210 nan 0.000 0.450 57 K N 4.286 124.595 120.400 -0.150 0.000 2.259 57 K HA 0.506 4.826 4.320 0.001 0.000 0.252 57 K C -0.617 175.857 176.600 -0.211 0.000 0.936 57 K CA -0.414 55.665 56.287 -0.347 0.000 0.810 57 K CB 2.184 34.349 32.500 -0.558 0.000 1.143 57 K HN 0.482 nan 8.250 nan 0.000 0.427 58 S N 1.428 117.009 115.700 -0.197 0.000 2.499 58 S HA 0.056 4.526 4.470 0.001 0.000 0.275 58 S C 1.069 175.596 174.600 -0.121 0.000 1.257 58 S CA -0.414 57.716 58.200 -0.116 0.000 1.050 58 S CB 0.745 63.907 63.200 -0.063 0.000 0.937 58 S HN 0.708 nan 8.310 nan 0.000 0.490 59 T N 2.048 116.543 114.554 -0.098 0.000 2.995 59 T HA -0.029 4.321 4.350 0.001 0.000 0.269 59 T C 1.428 176.073 174.700 -0.092 0.000 1.091 59 T CA 0.968 63.016 62.100 -0.088 0.000 1.128 59 T CB -0.191 68.635 68.868 -0.069 0.000 0.891 59 T HN 0.629 nan 8.240 nan 0.000 0.492 60 E N 2.336 122.467 120.200 -0.115 0.000 2.033 60 E HA -0.073 4.277 4.350 0.001 0.000 0.189 60 E C 2.282 178.834 176.600 -0.080 0.000 0.979 60 E CA 1.821 58.135 56.400 -0.144 0.000 0.802 60 E CB -0.495 29.018 29.700 -0.311 0.000 0.763 60 E HN 0.634 nan 8.360 nan 0.000 0.449 61 T N -3.810 110.721 114.554 -0.038 0.000 3.001 61 T HA 0.311 4.662 4.350 0.001 0.000 0.251 61 T C 1.375 176.059 174.700 -0.026 0.000 1.040 61 T CA 0.552 62.654 62.100 0.004 0.000 0.985 61 T CB 0.282 69.192 68.868 0.070 0.000 1.011 61 T HN 0.389 nan 8.240 nan 0.000 0.509 62 G N 1.415 110.171 108.800 -0.075 0.000 2.160 62 G HA2 -0.243 3.717 3.960 0.001 0.000 0.251 62 G HA3 -0.243 3.717 3.960 0.001 0.000 0.251 62 G C -0.217 174.582 174.900 -0.169 0.000 1.008 62 G CA 0.229 45.252 45.100 -0.127 0.000 0.724 62 G HN 0.704 nan 8.290 nan 0.000 0.514 63 Q N -1.158 118.566 119.800 -0.127 0.000 2.260 63 Q HA 0.606 4.946 4.340 0.001 0.000 0.242 63 Q C -0.473 175.401 176.000 -0.211 0.000 0.932 63 Q CA -0.520 55.236 55.803 -0.079 0.000 0.891 63 Q CB 0.880 29.619 28.738 0.002 0.000 1.222 63 Q HN 0.395 nan 8.270 nan 0.000 0.453 64 Y N 0.554 120.820 120.300 -0.056 0.000 2.361 64 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 64 Y C -0.165 175.673 175.900 -0.103 0.000 1.101 64 Y CA -0.829 57.224 58.100 -0.077 0.000 1.137 64 Y CB 0.963 39.355 38.460 -0.113 0.000 1.207 64 Y HN 0.482 nan 8.280 nan 0.000 0.463 65 L N 3.068 124.329 121.223 0.063 0.000 2.397 65 L HA 0.676 5.016 4.340 0.001 0.000 0.271 65 L C -0.347 176.599 176.870 0.126 0.000 1.148 65 L CA 0.203 55.034 54.840 -0.015 0.000 0.825 65 L CB 0.151 42.118 42.059 -0.154 0.000 1.117 65 L HN 0.735 nan 8.230 nan 0.000 0.456 66 A N 5.961 128.728 122.820 -0.088 0.000 2.606 66 A HA 0.693 5.014 4.320 0.001 0.000 0.293 66 A C -1.299 176.244 177.584 -0.068 0.000 1.082 66 A CA -0.647 51.294 52.037 -0.160 0.000 0.685 66 A CB 1.368 19.962 19.000 -0.678 0.000 1.284 66 A HN 0.748 nan 8.150 nan 0.000 0.408 67 M N 2.370 122.055 119.600 0.142 0.000 2.190 67 M HA 0.437 4.917 4.480 0.001 0.000 0.312 67 M C -1.172 175.357 176.300 0.381 0.000 0.990 67 M CA -0.564 54.909 55.300 0.289 0.000 0.927 67 M CB 1.249 34.054 32.600 0.341 0.000 1.571 67 M HN 0.931 nan 8.290 nan 0.000 0.427 68 D N 1.877 122.528 120.400 0.418 0.000 2.354 68 D HA 0.071 4.711 4.640 0.001 0.000 0.247 68 D C 0.795 177.238 176.300 0.238 0.000 1.138 68 D CA -0.335 53.861 54.000 0.327 0.000 0.958 68 D CB 0.746 41.640 40.800 0.157 0.000 1.144 68 D HN 0.590 nan 8.370 nan 0.000 0.458 69 T N -1.004 113.699 114.554 0.247 0.000 3.026 69 T HA -0.159 4.191 4.350 0.001 0.000 0.271 69 T C 0.533 175.338 174.700 0.176 0.000 1.149 69 T CA 1.309 63.554 62.100 0.242 0.000 1.088 69 T CB -0.431 68.561 68.868 0.206 0.000 0.857 69 T HN 0.379 nan 8.240 nan 0.000 0.551 70 D N -0.699 119.743 120.400 0.070 0.000 2.379 70 D HA 0.233 4.873 4.640 0.001 0.000 0.208 70 D C 1.547 177.677 176.300 -0.283 0.000 1.065 70 D CA 0.791 54.774 54.000 -0.028 0.000 0.848 70 D CB 0.473 41.253 40.800 -0.035 0.000 0.949 70 D HN 0.530 nan 8.370 nan 0.000 0.509 71 G N 1.205 109.784 108.800 -0.369 0.000 2.159 71 G HA2 -0.242 3.718 3.960 0.001 0.000 0.227 71 G HA3 -0.242 3.718 3.960 0.001 0.000 0.227 71 G C 0.180 174.897 174.900 -0.304 0.000 0.986 71 G CA -0.251 44.412 45.100 -0.727 0.000 0.651 71 G HN 0.266 nan 8.290 nan 0.000 0.523 72 L N 1.040 122.201 121.223 -0.104 0.000 2.292 72 L HA 0.581 4.921 4.340 0.001 0.000 0.284 72 L C 1.024 177.978 176.870 0.141 0.000 1.065 72 L CA -0.898 53.940 54.840 -0.003 0.000 0.806 72 L CB 1.277 43.339 42.059 0.005 0.000 1.175 72 L HN 0.044 nan 8.230 nan 0.000 0.431 73 L N 3.977 125.270 121.223 0.117 0.000 2.395 73 L HA 0.375 4.715 4.340 0.001 0.000 0.269 73 L C -0.653 176.346 176.870 0.215 0.000 1.133 73 L CA -0.254 54.672 54.840 0.143 0.000 0.812 73 L CB 0.720 42.814 42.059 0.057 0.000 1.125 73 L HN 0.527 nan 8.230 nan 0.000 0.452 74 Y N 0.046 120.384 120.300 0.064 0.000 2.656 74 Y HA 0.679 5.229 4.550 0.001 0.000 0.334 74 Y C -0.258 175.680 175.900 0.063 0.000 1.179 74 Y CA -1.435 56.692 58.100 0.046 0.000 1.050 74 Y CB 0.888 39.372 38.460 0.039 0.000 1.308 74 Y HN 0.488 nan 8.280 nan 0.000 0.456 75 G N 0.896 109.773 108.800 0.129 0.000 2.370 75 G HA2 0.444 4.404 3.960 0.001 0.000 0.272 75 G HA3 0.444 4.404 3.960 0.001 0.000 0.272 75 G C -1.032 173.960 174.900 0.152 0.000 1.208 75 G CA -0.327 44.802 45.100 0.049 0.000 0.856 75 G HN 0.722 nan 8.290 nan 0.000 0.500 76 S N 0.779 116.519 115.700 0.066 0.000 2.500 76 S HA 0.361 4.831 4.470 0.001 0.000 0.301 76 S C 0.439 175.159 174.600 0.201 0.000 1.092 76 S CA -0.689 57.622 58.200 0.184 0.000 1.030 76 S CB 1.774 65.042 63.200 0.113 0.000 1.031 76 S HN 0.501 nan 8.310 nan 0.000 0.483 77 Q N 1.904 121.807 119.800 0.172 0.000 2.282 77 Q HA 0.149 4.489 4.340 0.001 0.000 0.206 77 Q C 0.149 176.226 176.000 0.127 0.000 0.878 77 Q CA 0.261 56.158 55.803 0.156 0.000 0.944 77 Q CB 0.798 29.596 28.738 0.101 0.000 1.100 77 Q HN 0.845 nan 8.270 nan 0.000 0.509 78 T N -1.265 113.335 114.554 0.077 0.000 2.824 78 T HA 0.465 4.816 4.350 0.001 0.000 0.282 78 T C -2.751 171.838 174.700 -0.185 0.000 0.993 78 T CA -2.110 59.976 62.100 -0.023 0.000 0.967 78 T CB 2.524 71.391 68.868 -0.001 0.000 0.960 78 T HN -0.145 nan 8.240 nan 0.000 0.441 79 P HA 0.210 nan 4.420 nan 0.000 0.247 79 P C -0.825 176.287 177.300 -0.313 0.000 1.756 79 P CA -0.334 62.436 63.100 -0.549 0.000 1.117 79 P CB -0.394 30.972 31.700 -0.557 0.000 1.869 80 N N 0.682 119.240 118.700 -0.237 0.000 2.604 80 N HA 0.099 4.840 4.740 0.001 0.000 0.297 80 N C 0.993 176.420 175.510 -0.138 0.000 1.266 80 N CA -0.913 52.057 53.050 -0.132 0.000 0.961 80 N CB 0.260 38.716 38.487 -0.051 0.000 1.166 80 N HN 0.154 nan 8.380 nan 0.000 0.601 81 E N -1.475 118.671 120.200 -0.090 0.000 2.515 81 E HA -0.136 4.214 4.350 0.001 0.000 0.201 81 E C 0.159 176.691 176.600 -0.114 0.000 1.071 81 E CA 0.930 57.274 56.400 -0.092 0.000 0.880 81 E CB -0.395 29.257 29.700 -0.080 0.000 0.828 81 E HN 0.686 nan 8.360 nan 0.000 0.540 82 E N 0.782 120.927 120.200 -0.093 0.000 2.474 82 E HA 0.066 4.417 4.350 0.001 0.000 0.195 82 E C 1.713 178.191 176.600 -0.204 0.000 1.039 82 E CA 0.215 56.556 56.400 -0.098 0.000 0.881 82 E CB 0.059 29.797 29.700 0.062 0.000 0.970 82 E HN 0.622 nan 8.360 nan 0.000 0.486 83 I N -2.293 118.161 120.570 -0.192 0.000 3.860 83 I HA 0.142 4.313 4.170 0.001 0.000 0.319 83 I C 0.413 176.509 176.117 -0.035 0.000 1.279 83 I CA -0.138 61.092 61.300 -0.116 0.000 1.220 83 I CB 0.267 38.125 38.000 -0.236 0.000 1.027 83 I HN -0.120 nan 8.210 nan 0.000 0.428 84 L N 2.182 123.320 121.223 -0.141 0.000 2.360 84 L HA 0.347 4.687 4.340 0.001 0.000 0.276 84 L C -1.000 175.692 176.870 -0.297 0.000 1.121 84 L CA 0.074 54.904 54.840 -0.017 0.000 0.845 84 L CB 0.629 42.688 42.059 0.001 0.000 1.143 84 L HN 0.063 nan 8.230 nan 0.000 0.452 85 F N 3.092 123.132 119.950 0.149 0.000 2.551 85 F HA 0.425 4.952 4.527 0.000 0.000 0.316 85 F C -0.162 175.733 175.800 0.158 0.000 1.089 85 F CA -0.628 57.472 58.000 0.167 0.000 0.915 85 F CB 1.722 40.856 39.000 0.224 0.000 1.186 85 F HN 0.155 nan 8.300 nan 0.000 0.456 86 L N 2.842 124.247 121.223 0.304 0.000 2.295 86 L HA 0.270 4.610 4.340 0.001 0.000 0.288 86 L C 0.210 177.177 176.870 0.162 0.000 1.079 86 L CA -0.176 54.776 54.840 0.186 0.000 0.830 86 L CB 0.581 42.717 42.059 0.127 0.000 1.200 86 L HN 0.637 nan 8.230 nan 0.000 0.438 87 E N 5.224 125.493 120.200 0.115 0.000 2.259 87 E HA 0.248 4.599 4.350 0.001 0.000 0.281 87 E C -0.778 175.753 176.600 -0.115 0.000 1.037 87 E CA -0.570 55.781 56.400 -0.081 0.000 0.854 87 E CB 0.643 30.389 29.700 0.077 0.000 1.051 87 E HN 0.408 nan 8.360 nan 0.000 0.409 88 R N 3.730 124.127 120.500 -0.171 0.000 2.604 88 R HA 0.263 4.604 4.340 0.001 0.000 0.281 88 R C -0.796 175.478 176.300 -0.043 0.000 1.020 88 R CA -1.110 54.947 56.100 -0.071 0.000 0.899 88 R CB 1.232 31.558 30.300 0.045 0.000 1.205 88 R HN 0.560 nan 8.270 nan 0.000 0.450 89 L N 1.792 122.998 121.223 -0.028 0.000 2.483 89 L HA 0.210 4.550 4.340 0.001 0.000 0.276 89 L C -0.146 176.757 176.870 0.054 0.000 1.213 89 L CA 0.683 55.525 54.840 0.003 0.000 0.843 89 L CB 0.352 42.394 42.059 -0.029 0.000 1.107 89 L HN 0.661 nan 8.230 nan 0.000 0.487 90 E N 2.350 122.600 120.200 0.084 0.000 2.343 90 E HA 0.329 4.680 4.350 0.001 0.000 0.278 90 E C -0.882 175.778 176.600 0.101 0.000 0.910 90 E CA -0.189 56.283 56.400 0.119 0.000 0.757 90 E CB 1.052 30.858 29.700 0.177 0.000 1.218 90 E HN 0.629 nan 8.360 nan 0.000 0.435 91 E N 2.818 123.050 120.200 0.052 0.000 2.722 91 E HA -0.352 3.998 4.350 0.001 0.000 0.265 91 E C -0.340 176.118 176.600 -0.237 0.000 1.081 91 E CA 1.015 57.421 56.400 0.009 0.000 0.781 91 E CB -1.906 27.900 29.700 0.176 0.000 1.372 91 E HN 0.832 nan 8.360 nan 0.000 0.423 92 N N -1.851 116.682 118.700 -0.278 0.000 2.900 92 N HA -0.247 4.494 4.740 0.001 0.000 0.240 92 N C 0.583 175.695 175.510 -0.664 0.000 0.953 92 N CA 1.995 54.734 53.050 -0.518 0.000 0.950 92 N CB -0.843 37.199 38.487 -0.742 0.000 1.102 92 N HN 0.534 nan 8.380 nan 0.000 0.593 93 H N -3.486 115.516 119.070 -0.115 0.000 3.580 93 H HA 0.216 4.773 4.556 0.001 0.000 0.245 93 H C -0.029 175.138 175.328 -0.269 0.000 1.015 93 H CA 0.066 55.969 56.048 -0.241 0.000 1.113 93 H CB 0.232 29.749 29.762 -0.409 0.000 1.469 93 H HN 0.171 nan 8.280 nan 0.000 0.554 94 Y N 1.917 122.294 120.300 0.129 0.000 2.408 94 Y HA 0.295 4.845 4.550 0.001 0.000 0.324 94 Y C 0.400 176.345 175.900 0.075 0.000 1.302 94 Y CA -0.794 57.371 58.100 0.108 0.000 1.384 94 Y CB 0.735 39.245 38.460 0.084 0.000 1.367 94 Y HN -0.069 nan 8.280 nan 0.000 0.525 95 N N -0.106 118.783 118.700 0.315 0.000 2.321 95 N HA 0.434 5.175 4.740 0.001 0.000 0.299 95 N C -1.159 174.404 175.510 0.087 0.000 1.048 95 N CA -0.748 52.371 53.050 0.115 0.000 0.836 95 N CB 1.780 40.344 38.487 0.128 0.000 1.269 95 N HN 0.569 nan 8.380 nan 0.000 0.486 96 T N -1.628 112.850 114.554 -0.127 0.000 2.907 96 T HA 0.645 4.995 4.350 0.001 0.000 0.292 96 T C -1.179 173.320 174.700 -0.335 0.000 1.043 96 T CA -0.638 61.465 62.100 0.005 0.000 1.003 96 T CB 0.935 69.909 68.868 0.177 0.000 1.084 96 T HN 0.282 nan 8.240 nan 0.000 0.483 97 Y N 0.405 120.862 120.300 0.262 0.000 2.338 97 Y HA 0.609 5.159 4.550 0.000 0.000 0.333 97 Y C -0.226 175.873 175.900 0.331 0.000 0.968 97 Y CA -1.202 57.022 58.100 0.207 0.000 1.123 97 Y CB 1.435 39.848 38.460 -0.079 0.000 1.165 97 Y HN 0.567 nan 8.280 nan 0.000 0.452 98 I N 2.350 123.148 120.570 0.380 0.000 2.354 98 I HA 0.220 4.390 4.170 0.001 0.000 0.292 98 I C 0.266 176.557 176.117 0.291 0.000 0.989 98 I CA -0.774 60.639 61.300 0.188 0.000 1.188 98 I CB 1.675 39.629 38.000 -0.076 0.000 1.342 98 I HN 0.572 nan 8.210 nan 0.000 0.457 99 S N 5.991 121.859 115.700 0.281 0.000 2.596 99 S HA -0.059 4.411 4.470 0.001 0.000 0.298 99 S C 1.301 175.865 174.600 -0.059 0.000 1.255 99 S CA 0.051 58.273 58.200 0.038 0.000 1.083 99 S CB 0.305 63.660 63.200 0.257 0.000 0.837 99 S HN 0.777 nan 8.310 nan 0.000 0.499 100 K N 4.824 125.123 120.400 -0.169 0.000 2.002 100 K HA -0.168 4.153 4.320 0.001 0.000 0.209 100 K C 2.130 178.623 176.600 -0.179 0.000 1.048 100 K CA 1.735 57.950 56.287 -0.120 0.000 0.930 100 K CB -0.306 32.131 32.500 -0.105 0.000 0.714 100 K HN 0.739 nan 8.250 nan 0.000 0.438 101 K N -0.369 119.871 120.400 -0.266 0.000 2.103 101 K HA -0.171 4.149 4.320 0.001 0.000 0.207 101 K C 0.804 177.041 176.600 -0.606 0.000 1.048 101 K CA 1.488 57.517 56.287 -0.431 0.000 0.930 101 K CB -0.015 32.166 32.500 -0.532 0.000 0.716 101 K HN 0.403 nan 8.250 nan 0.000 0.444 102 H N -0.899 118.067 119.070 -0.174 0.000 2.488 102 H HA 0.238 4.794 4.556 0.001 0.000 0.294 102 H C 1.171 176.308 175.328 -0.319 0.000 1.088 102 H CA 0.381 56.225 56.048 -0.341 0.000 1.086 102 H CB 0.722 30.240 29.762 -0.405 0.000 1.569 102 H HN 0.279 nan 8.280 nan 0.000 0.548 103 A N 1.745 124.472 122.820 -0.155 0.000 1.883 103 A HA -0.206 4.115 4.320 0.001 0.000 0.217 103 A C 2.268 179.763 177.584 -0.147 0.000 1.186 103 A CA 1.724 53.684 52.037 -0.129 0.000 0.624 103 A CB -0.107 18.844 19.000 -0.082 0.000 0.822 103 A HN 0.417 nan 8.150 nan 0.000 0.444 104 E N 0.602 120.711 120.200 -0.152 0.000 2.463 104 E HA -0.166 4.184 4.350 0.001 0.000 0.201 104 E C 0.978 177.487 176.600 -0.152 0.000 1.045 104 E CA 1.373 57.699 56.400 -0.123 0.000 0.872 104 E CB -0.312 29.319 29.700 -0.115 0.000 0.797 104 E HN 0.692 nan 8.360 nan 0.000 0.538 105 K N 0.063 120.304 120.400 -0.264 0.000 2.374 105 K HA 0.112 4.432 4.320 0.001 0.000 0.202 105 K C -0.342 176.173 176.600 -0.142 0.000 1.040 105 K CA -0.106 55.998 56.287 -0.305 0.000 1.085 105 K CB 0.316 32.341 32.500 -0.791 0.000 0.873 105 K HN -0.075 nan 8.250 nan 0.000 0.539 106 N N 0.742 119.345 118.700 -0.162 0.000 2.727 106 N HA -0.157 4.583 4.740 0.001 0.000 0.251 106 N C -1.751 173.698 175.510 -0.102 0.000 1.040 106 N CA 0.627 53.527 53.050 -0.250 0.000 0.712 106 N CB -1.013 37.440 38.487 -0.057 0.000 0.912 106 N HN 0.243 nan 8.380 nan 0.000 0.545 107 W N 1.206 122.350 121.300 -0.260 0.000 2.317 107 W HA 0.425 5.085 4.660 0.000 0.000 0.327 107 W C 0.291 176.771 176.519 -0.064 0.000 1.036 107 W CA -0.749 56.552 57.345 -0.073 0.000 1.419 107 W CB -0.712 28.759 29.460 0.017 0.000 1.253 107 W HN 0.019 nan 8.180 nan 0.000 0.392 108 F N 0.992 121.087 119.950 0.241 0.000 2.380 108 F HA 0.449 4.977 4.527 0.000 0.000 0.319 108 F C 0.607 176.518 175.800 0.186 0.000 1.113 108 F CA -1.347 56.772 58.000 0.197 0.000 1.056 108 F CB 0.098 39.153 39.000 0.092 0.000 1.289 108 F HN -0.324 nan 8.300 nan 0.000 0.515 109 V N 1.197 121.359 119.914 0.413 0.000 2.408 109 V HA 0.612 4.732 4.120 0.001 0.000 0.267 109 V C 0.344 176.631 176.094 0.321 0.000 1.047 109 V CA -0.169 62.249 62.300 0.196 0.000 0.937 109 V CB 0.287 32.041 31.823 -0.116 0.000 0.999 109 V HN 0.871 nan 8.190 nan 0.000 0.472 110 G N 4.727 113.663 108.800 0.227 0.000 2.667 110 G HA2 0.721 4.681 3.960 0.001 0.000 0.298 110 G HA3 0.721 4.681 3.960 0.001 0.000 0.298 110 G C -1.567 173.395 174.900 0.105 0.000 1.377 110 G CA -0.692 44.524 45.100 0.193 0.000 0.964 110 G HN 0.553 nan 8.290 nan 0.000 0.493 111 L N 1.223 122.464 121.223 0.031 0.000 2.362 111 L HA 0.489 4.829 4.340 0.001 0.000 0.275 111 L C 0.292 177.107 176.870 -0.092 0.000 0.998 111 L CA -0.928 53.895 54.840 -0.029 0.000 0.820 111 L CB 2.365 44.417 42.059 -0.012 0.000 1.270 111 L HN 0.390 nan 8.230 nan 0.000 0.415 112 K N 1.546 121.897 120.400 -0.082 0.000 2.138 112 K HA 0.197 4.517 4.320 0.001 0.000 0.251 112 K C 0.738 177.312 176.600 -0.044 0.000 1.015 112 K CA -0.475 55.766 56.287 -0.078 0.000 0.917 112 K CB 1.078 33.536 32.500 -0.070 0.000 1.021 112 K HN 0.434 nan 8.250 nan 0.000 0.485 113 K N 1.032 121.411 120.400 -0.036 0.000 2.218 113 K HA -0.198 4.122 4.320 0.001 0.000 0.205 113 K C 1.236 177.899 176.600 0.105 0.000 1.046 113 K CA 1.806 58.100 56.287 0.011 0.000 0.933 113 K CB -0.206 32.278 32.500 -0.026 0.000 0.728 113 K HN 0.531 nan 8.250 nan 0.000 0.454 114 N N -0.333 118.383 118.700 0.026 0.000 2.461 114 N HA -0.011 4.729 4.740 0.001 0.000 0.188 114 N C 0.974 176.419 175.510 -0.108 0.000 1.134 114 N CA 0.968 54.024 53.050 0.010 0.000 0.878 114 N CB 0.463 38.936 38.487 -0.024 0.000 0.972 114 N HN 0.236 nan 8.380 nan 0.000 0.456 115 G N -0.785 107.849 108.800 -0.277 0.000 2.176 115 G HA2 -0.265 3.696 3.960 0.001 0.000 0.232 115 G HA3 -0.265 3.696 3.960 0.001 0.000 0.232 115 G C -0.013 174.680 174.900 -0.344 0.000 0.986 115 G CA 0.307 44.966 45.100 -0.734 0.000 0.643 115 G HN 0.865 nan 8.290 nan 0.000 0.522 116 S N -0.618 114.970 115.700 -0.187 0.000 2.617 116 S HA 0.762 5.232 4.470 0.001 0.000 0.283 116 S C 0.321 174.868 174.600 -0.088 0.000 1.189 116 S CA -0.349 57.781 58.200 -0.116 0.000 1.036 116 S CB 2.534 65.685 63.200 -0.083 0.000 1.014 116 S HN 0.972 nan 8.310 nan 0.000 0.522 117 V N 2.683 122.561 119.914 -0.059 0.000 2.614 117 V HA 0.218 4.339 4.120 0.001 0.000 0.291 117 V C 0.506 176.574 176.094 -0.044 0.000 1.049 117 V CA -0.254 62.025 62.300 -0.035 0.000 1.038 117 V CB 0.629 32.442 31.823 -0.017 0.000 0.980 117 V HN 0.843 nan 8.190 nan 0.000 0.481 118 K N 4.478 124.854 120.400 -0.040 0.000 2.258 118 K HA 0.366 4.686 4.320 0.001 0.000 0.284 118 K C 0.165 176.716 176.600 -0.081 0.000 1.051 118 K CA -0.521 55.728 56.287 -0.062 0.000 0.923 118 K CB 1.061 33.521 32.500 -0.067 0.000 1.046 118 K HN 0.527 nan 8.250 nan 0.000 0.474 119 R N 1.383 121.809 120.500 -0.123 0.000 2.623 119 R HA -0.043 4.297 4.340 0.001 0.000 0.271 119 R C 1.404 177.513 176.300 -0.319 0.000 1.043 119 R CA 0.467 56.439 56.100 -0.214 0.000 1.083 119 R CB 0.460 30.628 30.300 -0.221 0.000 0.974 119 R HN 0.921 nan 8.270 nan 0.000 0.436 120 G N 4.932 113.405 108.800 -0.544 0.000 2.719 120 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 120 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 120 G C -1.016 173.467 174.900 -0.695 0.000 1.234 120 G CA 0.838 45.472 45.100 -0.777 0.000 0.788 120 G HN 0.607 nan 8.290 nan 0.000 0.619 121 P HA -0.158 nan 4.420 nan 0.000 0.218 121 P C 1.876 179.188 177.300 0.021 0.000 1.150 121 P CA 1.397 64.416 63.100 -0.135 0.000 0.841 121 P CB -0.003 31.650 31.700 -0.078 0.000 0.784 122 R N -0.943 119.517 120.500 -0.067 0.000 2.153 122 R HA 0.052 4.392 4.340 0.001 0.000 0.218 122 R C 1.380 177.673 176.300 -0.013 0.000 1.072 122 R CA 0.870 56.971 56.100 0.001 0.000 0.990 122 R CB -1.997 28.272 30.300 -0.051 0.000 0.889 122 R HN 0.335 nan 8.270 nan 0.000 0.452 123 T N 0.458 115.005 114.554 -0.012 0.000 2.766 123 T HA 0.266 4.616 4.350 0.001 0.000 0.295 123 T C 0.325 175.099 174.700 0.124 0.000 1.024 123 T CA -0.388 61.688 62.100 -0.040 0.000 1.018 123 T CB 0.795 69.762 68.868 0.165 0.000 1.002 123 T HN 0.570 nan 8.240 nan 0.000 0.532 124 H N -1.827 117.320 119.070 0.129 0.000 2.919 124 H HA 0.143 4.700 4.556 0.001 0.000 0.270 124 H C -1.700 173.539 175.328 -0.147 0.000 1.412 124 H CA -1.090 55.090 56.048 0.219 0.000 1.261 124 H CB -0.303 29.592 29.762 0.221 0.000 1.850 124 H HN 0.551 nan 8.280 nan 0.000 0.478 125 Y N 0.640 121.101 120.300 0.269 0.000 2.712 125 Y HA 0.252 4.803 4.550 0.000 0.000 0.333 125 Y C 1.814 177.773 175.900 0.098 0.000 1.225 125 Y CA 2.821 60.956 58.100 0.058 0.000 1.499 125 Y CB 0.336 38.913 38.460 0.194 0.000 1.288 125 Y HN 1.035 nan 8.280 nan 0.000 0.575 126 G N 1.751 110.658 108.800 0.179 0.000 2.213 126 G HA2 -0.224 3.736 3.960 0.001 0.000 0.226 126 G HA3 -0.224 3.736 3.960 0.001 0.000 0.226 126 G C 0.059 174.973 174.900 0.023 0.000 0.992 126 G CA -0.279 44.893 45.100 0.120 0.000 0.632 126 G HN 0.545 nan 8.290 nan 0.000 0.511 127 Q N 0.241 119.991 119.800 -0.084 0.000 2.259 127 Q HA 0.519 4.859 4.340 0.001 0.000 0.249 127 Q C 1.092 176.965 176.000 -0.211 0.000 0.914 127 Q CA -0.457 55.244 55.803 -0.170 0.000 0.904 127 Q CB 1.085 29.642 28.738 -0.301 0.000 1.213 127 Q HN 0.286 nan 8.270 nan 0.000 0.428 128 K N 1.121 121.400 120.400 -0.203 0.000 2.283 128 K HA -0.108 4.213 4.320 0.001 0.000 0.202 128 K C 1.657 178.045 176.600 -0.354 0.000 1.048 128 K CA 0.926 57.050 56.287 -0.271 0.000 0.948 128 K CB 0.003 32.362 32.500 -0.235 0.000 0.742 128 K HN 0.648 nan 8.250 nan 0.000 0.458 129 A N 2.080 124.720 122.820 -0.300 0.000 2.024 129 A HA -0.132 4.188 4.320 0.001 0.000 0.220 129 A C 1.999 179.392 177.584 -0.317 0.000 1.164 129 A CA 1.170 53.025 52.037 -0.303 0.000 0.643 129 A CB -0.722 18.152 19.000 -0.210 0.000 0.806 129 A HN 0.484 nan 8.150 nan 0.000 0.451 130 I N -2.953 117.433 120.570 -0.306 0.000 3.793 130 I HA 0.296 4.466 4.170 0.001 0.000 0.315 130 I C -0.281 175.754 176.117 -0.137 0.000 1.275 130 I CA -0.214 60.978 61.300 -0.179 0.000 1.214 130 I CB -0.172 37.552 38.000 -0.461 0.000 1.018 130 I HN -0.008 nan 8.210 nan 0.000 0.439 131 L N 1.770 122.736 121.223 -0.428 0.000 2.276 131 L HA 0.506 4.847 4.340 0.001 0.000 0.286 131 L C -0.918 175.546 176.870 -0.677 0.000 1.061 131 L CA -0.219 54.350 54.840 -0.451 0.000 0.807 131 L CB 0.807 42.386 42.059 -0.800 0.000 1.177 131 L HN 0.005 nan 8.230 nan 0.000 0.429 132 F N 3.445 123.404 119.950 0.016 0.000 2.603 132 F HA 0.646 5.173 4.527 0.000 0.000 0.317 132 F C -0.503 175.490 175.800 0.321 0.000 1.066 132 F CA -0.823 57.260 58.000 0.139 0.000 0.941 132 F CB 2.146 41.288 39.000 0.236 0.000 1.291 132 F HN 0.162 nan 8.300 nan 0.000 0.472 133 L N 4.797 126.332 121.223 0.521 0.000 2.491 133 L HA 0.552 4.892 4.340 0.001 0.000 0.267 133 L C -2.721 174.378 176.870 0.381 0.000 0.971 133 L CA -2.060 53.050 54.840 0.450 0.000 0.857 133 L CB 2.023 44.363 42.059 0.469 0.000 1.226 133 L HN 0.175 nan 8.230 nan 0.000 0.408 134 P HA 0.201 nan 4.420 nan 0.000 0.274 134 P C -0.931 176.476 177.300 0.178 0.000 1.291 134 P CA 0.044 63.287 63.100 0.239 0.000 0.815 134 P CB 0.476 32.293 31.700 0.194 0.000 0.897 135 L N 6.424 127.765 121.223 0.196 0.000 2.325 135 L HA 0.460 4.800 4.340 0.001 0.000 0.279 135 L C -1.988 174.932 176.870 0.083 0.000 1.054 135 L CA -2.719 52.199 54.840 0.131 0.000 0.804 135 L CB 1.007 43.162 42.059 0.160 0.000 1.200 135 L HN 0.105 nan 8.230 nan 0.000 0.436 136 P HA -0.024 nan 4.420 nan 0.000 0.270 136 P C -0.570 176.727 177.300 -0.005 0.000 1.221 136 P CA -0.188 62.922 63.100 0.016 0.000 0.788 136 P CB 0.527 32.229 31.700 0.004 0.000 0.904 137 V N 0.000 119.904 119.914 -0.017 0.000 2.409 137 V HA 0.000 4.120 4.120 0.001 0.000 0.244 137 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 137 V CB 0.000 31.799 31.823 -0.039 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556