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 3fj2_1_A DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXKK VFITTGTEHY LRQLXENYIG ENVTLLQNFS QSLLYQESTG DATA SEQUENCE EKLFQEGKEY RVLQSSGSLK GFGIVVFEYI QLRDEEIPIF LQXYQHASLH DATA SEQUENCE FSETPGLQST KLTKAXNTNQ FLIVSFWDSE VFFQEWKKTP LHKEITSIXK DATA SEQUENCE KNNTQVGFSH EDIYHYPEFS 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.651 176.600 0.086 0.000 1.382 -6 E CA 0.000 56.435 56.400 0.059 0.000 0.976 -6 E CB 0.000 29.730 29.700 0.050 0.000 0.812 -5 N N 5.467 124.245 118.700 0.130 0.000 2.500 -5 N HA 0.223 4.963 4.740 0.000 0.000 0.236 -5 N C 0.542 176.174 175.510 0.204 0.000 1.022 -5 N CA -0.175 52.991 53.050 0.194 0.000 0.935 -5 N CB 0.703 39.380 38.487 0.316 0.000 1.147 -5 N HN 0.674 nan 8.380 nan 0.000 0.512 -4 L N 2.824 124.128 121.223 0.135 0.000 2.362 -4 L HA -0.127 4.213 4.340 0.000 0.000 0.219 -4 L C 1.646 178.559 176.870 0.072 0.000 1.134 -4 L CA 0.649 55.544 54.840 0.092 0.000 0.807 -4 L CB -0.407 41.687 42.059 0.058 0.000 0.927 -4 L HN 0.574 nan 8.230 nan 0.000 0.447 -3 Y N 0.330 120.590 120.300 -0.067 0.000 2.165 -3 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 -3 Y C 2.013 177.718 175.900 -0.326 0.000 1.155 -3 Y CA 1.859 59.817 58.100 -0.236 0.000 1.164 -3 Y CB -0.133 38.099 38.460 -0.379 0.000 0.978 -3 Y HN 0.017 nan 8.280 nan 0.000 0.513 -2 F N -0.884 119.155 119.950 0.147 0.000 2.446 -2 F HA 0.076 4.603 4.527 0.000 0.000 0.292 -2 F C 1.950 177.743 175.800 -0.011 0.000 1.096 -2 F CA 0.890 58.922 58.000 0.052 0.000 1.438 -2 F CB -0.143 38.929 39.000 0.120 0.000 1.107 -2 F HN -0.012 nan 8.300 nan 0.000 0.546 -1 Q N -0.267 119.638 119.800 0.176 0.000 2.189 -1 Q HA 0.249 4.589 4.340 0.000 0.000 0.223 -1 Q C 1.226 177.250 176.000 0.041 0.000 0.828 -1 Q CA -0.127 55.735 55.803 0.099 0.000 0.967 -1 Q CB 0.828 29.630 28.738 0.106 0.000 1.139 -1 Q HN 0.284 nan 8.270 nan 0.000 0.497 3 K N 1.374 121.701 120.400 -0.123 0.000 2.443 3 K HA 0.614 4.935 4.320 0.000 0.000 0.251 3 K C -0.910 175.502 176.600 -0.314 0.000 0.972 3 K CA -0.957 55.160 56.287 -0.284 0.000 0.833 3 K CB 2.622 34.852 32.500 -0.451 0.000 1.317 3 K HN 0.286 nan 8.250 nan 0.000 0.441 4 V N 2.342 122.014 119.914 -0.403 0.000 2.495 4 V HA 0.490 4.610 4.120 0.000 0.000 0.298 4 V C -1.136 174.651 176.094 -0.511 0.000 1.031 4 V CA -0.765 61.315 62.300 -0.367 0.000 0.871 4 V CB 1.074 32.793 31.823 -0.174 0.000 0.988 4 V HN 0.511 nan 8.190 nan 0.000 0.432 5 F N 5.053 124.926 119.950 -0.128 0.000 2.467 5 F HA 0.631 5.158 4.527 0.000 0.000 0.336 5 F C -0.074 175.699 175.800 -0.045 0.000 1.123 5 F CA -0.775 57.188 58.000 -0.061 0.000 0.964 5 F CB 1.625 40.540 39.000 -0.141 0.000 1.136 5 F HN 0.136 nan 8.300 nan 0.000 0.447 6 I N 2.903 123.603 120.570 0.217 0.000 2.389 6 I HA 0.349 4.519 4.170 0.000 0.000 0.288 6 I C -0.418 175.762 176.117 0.105 0.000 0.999 6 I CA -0.460 60.925 61.300 0.142 0.000 1.129 6 I CB 1.576 39.670 38.000 0.157 0.000 1.288 6 I HN 0.486 nan 8.210 nan 0.000 0.444 7 T N 4.353 118.936 114.554 0.048 0.000 2.809 7 T HA 0.505 4.855 4.350 0.000 0.000 0.284 7 T C 0.317 175.024 174.700 0.013 0.000 0.992 7 T CA -0.582 61.544 62.100 0.042 0.000 0.957 7 T CB 1.709 70.611 68.868 0.056 0.000 0.942 7 T HN 0.707 nan 8.240 nan 0.000 0.439 8 T N 0.419 114.974 114.554 0.001 0.000 2.943 8 T HA 0.923 5.273 4.350 0.000 0.000 0.284 8 T C 0.291 174.988 174.700 -0.006 0.000 1.015 8 T CA -0.572 61.522 62.100 -0.011 0.000 1.042 8 T CB 1.862 70.716 68.868 -0.024 0.000 1.055 8 T HN 0.962 nan 8.240 nan 0.000 0.500 9 G N 0.670 109.476 108.800 0.011 0.000 2.320 9 G HA2 0.485 4.445 3.960 0.000 0.000 0.296 9 G HA3 0.485 4.445 3.960 0.000 0.000 0.296 9 G C -0.360 174.572 174.900 0.052 0.000 1.306 9 G CA -0.297 44.797 45.100 -0.010 0.000 0.836 9 G HN 1.165 nan 8.290 nan 0.000 0.517 10 T N -1.879 112.718 114.554 0.071 0.000 2.860 10 T HA 0.337 4.687 4.350 0.000 0.000 0.299 10 T C 1.194 175.988 174.700 0.155 0.000 1.045 10 T CA 0.828 62.996 62.100 0.113 0.000 1.071 10 T CB 1.849 70.797 68.868 0.133 0.000 0.985 10 T HN 0.741 nan 8.240 nan 0.000 0.537 11 E N -0.050 120.232 120.200 0.137 0.000 2.118 11 E HA -0.297 4.053 4.350 0.000 0.000 0.195 11 E C 1.802 178.497 176.600 0.158 0.000 0.992 11 E CA 1.427 57.906 56.400 0.131 0.000 0.804 11 E CB -0.182 29.588 29.700 0.116 0.000 0.741 11 E HN 0.901 nan 8.360 nan 0.000 0.458 12 H N -0.760 118.366 119.070 0.093 0.000 2.326 12 H HA -0.176 4.380 4.556 0.000 0.000 0.301 12 H C 1.814 177.201 175.328 0.099 0.000 1.081 12 H CA 2.130 58.227 56.048 0.081 0.000 1.334 12 H CB -0.559 29.250 29.762 0.078 0.000 1.385 12 H HN 0.283 nan 8.280 nan 0.000 0.504 13 Y N 0.488 120.757 120.300 -0.053 0.000 2.145 13 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 13 Y C 2.206 178.059 175.900 -0.078 0.000 1.145 13 Y CA 1.890 59.929 58.100 -0.100 0.000 1.148 13 Y CB -0.305 38.148 38.460 -0.011 0.000 0.981 13 Y HN 0.215 nan 8.280 nan 0.000 0.507 14 L N -0.390 120.909 121.223 0.127 0.000 2.156 14 L HA -0.150 4.190 4.340 0.000 0.000 0.208 14 L C 2.516 179.366 176.870 -0.034 0.000 1.095 14 L CA 1.021 55.897 54.840 0.059 0.000 0.770 14 L CB -0.473 41.654 42.059 0.114 0.000 0.914 14 L HN 0.145 nan 8.230 nan 0.000 0.439 15 R N -0.151 120.324 120.500 -0.043 0.000 2.092 15 R HA -0.142 4.198 4.340 0.000 0.000 0.231 15 R C 2.280 178.509 176.300 -0.119 0.000 1.119 15 R CA 1.130 57.200 56.100 -0.051 0.000 0.970 15 R CB -0.209 30.085 30.300 -0.009 0.000 0.864 15 R HN 0.503 nan 8.270 nan 0.000 0.440 16 Q N 0.430 120.086 119.800 -0.240 0.000 2.050 16 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 16 Q C 0.984 176.853 176.000 -0.217 0.000 0.980 16 Q CA 0.661 56.303 55.803 -0.270 0.000 0.840 16 Q CB -0.181 28.312 28.738 -0.408 0.000 0.898 16 Q HN 0.091 nan 8.270 nan 0.000 0.424 20 N N 0.201 118.852 118.700 -0.082 0.000 2.409 20 N HA -0.018 4.722 4.740 0.000 0.000 0.179 20 N C 0.252 175.515 175.510 -0.412 0.000 1.032 20 N CA 1.031 53.948 53.050 -0.222 0.000 0.898 20 N CB 0.129 38.481 38.487 -0.225 0.000 0.971 20 N HN 0.205 nan 8.380 nan 0.000 0.441 21 Y N 0.210 120.486 120.300 -0.041 0.000 2.734 21 Y HA 0.394 4.944 4.550 0.000 0.000 0.278 21 Y C 0.448 176.332 175.900 -0.026 0.000 1.108 21 Y CA -0.739 57.340 58.100 -0.035 0.000 1.211 21 Y CB 0.301 38.731 38.460 -0.050 0.000 1.182 21 Y HN -0.068 nan 8.280 nan 0.000 0.547 22 I N 0.229 120.829 120.570 0.049 0.000 2.815 22 I HA 0.077 4.248 4.170 0.000 0.000 0.291 22 I C 1.350 177.490 176.117 0.039 0.000 1.209 22 I CA 1.898 63.220 61.300 0.036 0.000 1.431 22 I CB 0.528 38.531 38.000 0.004 0.000 1.351 22 I HN 0.674 nan 8.210 nan 0.000 0.585 23 G N 5.452 114.277 108.800 0.042 0.000 2.358 23 G HA2 -0.205 3.755 3.960 0.000 0.000 0.224 23 G HA3 -0.205 3.755 3.960 0.000 0.000 0.224 23 G C 0.088 175.014 174.900 0.044 0.000 1.073 23 G CA -0.245 44.877 45.100 0.035 0.000 0.635 23 G HN 0.586 nan 8.290 nan 0.000 0.509 24 E N 1.374 121.612 120.200 0.063 0.000 2.398 24 E HA 0.229 4.580 4.350 0.000 0.000 0.263 24 E C 0.103 176.732 176.600 0.049 0.000 1.046 24 E CA -0.162 56.270 56.400 0.055 0.000 0.908 24 E CB 0.081 29.821 29.700 0.066 0.000 0.963 24 E HN 0.579 nan 8.360 nan 0.000 0.431 25 N N 0.830 119.554 118.700 0.039 0.000 2.739 25 N HA 0.131 4.871 4.740 0.000 0.000 0.266 25 N C -0.949 174.597 175.510 0.061 0.000 1.168 25 N CA -0.120 52.960 53.050 0.050 0.000 1.055 25 N CB 0.471 38.983 38.487 0.042 0.000 1.393 25 N HN 0.062 nan 8.380 nan 0.000 0.514 26 V N 1.121 121.075 119.914 0.067 0.000 2.547 26 V HA 0.402 4.522 4.120 0.000 0.000 0.299 26 V C 0.383 176.544 176.094 0.111 0.000 1.040 26 V CA -0.527 61.816 62.300 0.073 0.000 0.913 26 V CB 1.944 33.789 31.823 0.036 0.000 0.992 26 V HN 0.384 nan 8.190 nan 0.000 0.449 27 T N 5.465 120.112 114.554 0.156 0.000 2.792 27 T HA 0.528 4.879 4.350 0.000 0.000 0.280 27 T C -0.636 174.102 174.700 0.063 0.000 0.990 27 T CA -0.273 61.908 62.100 0.135 0.000 0.960 27 T CB 1.286 70.260 68.868 0.176 0.000 0.939 27 T HN 0.424 nan 8.240 nan 0.000 0.439 28 L N 5.168 126.403 121.223 0.020 0.000 2.292 28 L HA 0.684 5.024 4.340 0.000 0.000 0.284 28 L C -1.286 175.523 176.870 -0.102 0.000 1.065 28 L CA -0.157 54.676 54.840 -0.011 0.000 0.806 28 L CB 0.256 42.333 42.059 0.031 0.000 1.175 28 L HN 0.588 nan 8.230 nan 0.000 0.431 29 L N 4.738 125.889 121.223 -0.121 0.000 2.350 29 L HA 0.644 4.984 4.340 0.000 0.000 0.260 29 L C -0.782 176.072 176.870 -0.025 0.000 1.015 29 L CA -0.741 54.005 54.840 -0.155 0.000 0.821 29 L CB 2.220 44.141 42.059 -0.230 0.000 1.370 29 L HN 0.596 nan 8.230 nan 0.000 0.416 30 Q N 1.266 121.046 119.800 -0.033 0.000 2.416 30 Q HA 0.451 4.791 4.340 0.000 0.000 0.281 30 Q C -1.500 174.316 176.000 -0.306 0.000 1.067 30 Q CA -0.937 54.836 55.803 -0.050 0.000 0.809 30 Q CB 3.054 31.727 28.738 -0.107 0.000 1.418 30 Q HN 0.733 nan 8.270 nan 0.000 0.411 31 N N -1.401 117.187 118.700 -0.187 0.000 3.343 31 N HA 0.405 5.145 4.740 0.000 0.000 0.330 31 N C 0.578 176.062 175.510 -0.043 0.000 1.560 31 N CA -0.214 52.698 53.050 -0.229 0.000 0.752 31 N CB -0.687 37.507 38.487 -0.488 0.000 1.863 31 N HN 0.420 nan 8.380 nan 0.000 0.636 32 F N -0.689 119.252 119.950 -0.016 0.000 2.216 32 F HA -0.023 4.504 4.527 0.000 0.000 0.300 32 F C 2.314 178.116 175.800 0.004 0.000 1.085 32 F CA 1.966 59.979 58.000 0.021 0.000 1.326 32 F CB -1.181 37.827 39.000 0.013 0.000 1.027 32 F HN 0.576 nan 8.300 nan 0.000 0.497 33 S N -2.496 113.186 115.700 -0.029 0.000 2.439 33 S HA 0.205 4.675 4.470 0.000 0.000 0.224 33 S C 0.689 175.295 174.600 0.009 0.000 1.029 33 S CA 0.734 58.925 58.200 -0.015 0.000 0.946 33 S CB 0.147 63.327 63.200 -0.035 0.000 0.797 33 S HN 0.762 nan 8.310 nan 0.000 0.504 34 Q N -0.164 119.651 119.800 0.024 0.000 2.522 34 Q HA 0.489 4.829 4.340 0.000 0.000 0.285 34 Q C -1.849 174.234 176.000 0.139 0.000 0.982 34 Q CA -0.412 55.438 55.803 0.079 0.000 0.805 34 Q CB 1.682 30.483 28.738 0.104 0.000 1.457 34 Q HN 0.147 nan 8.270 nan 0.000 0.394 35 S N 1.275 117.045 115.700 0.117 0.000 2.621 35 S HA 0.829 5.299 4.470 0.000 0.000 0.302 35 S C -1.373 173.250 174.600 0.038 0.000 1.093 35 S CA -0.715 57.544 58.200 0.098 0.000 1.017 35 S CB 1.311 64.557 63.200 0.075 0.000 1.077 35 S HN 0.529 nan 8.310 nan 0.000 0.517 36 L N 1.893 123.079 121.223 -0.061 0.000 2.513 36 L HA 0.597 4.937 4.340 0.000 0.000 0.261 36 L C -2.039 174.769 176.870 -0.103 0.000 0.945 36 L CA -0.624 54.111 54.840 -0.174 0.000 0.848 36 L CB 1.156 42.874 42.059 -0.569 0.000 1.334 36 L HN 0.556 nan 8.230 nan 0.000 0.407 37 L N 4.242 125.444 121.223 -0.035 0.000 2.307 37 L HA 0.444 4.784 4.340 0.000 0.000 0.284 37 L C -1.456 175.462 176.870 0.079 0.000 1.023 37 L CA -0.674 54.180 54.840 0.023 0.000 0.810 37 L CB 1.726 43.799 42.059 0.024 0.000 1.231 37 L HN 0.613 nan 8.230 nan 0.000 0.423 38 Y N 4.027 124.327 120.300 -0.000 0.000 2.341 38 Y HA 0.448 4.998 4.550 0.000 0.000 0.338 38 Y C -0.561 175.386 175.900 0.078 0.000 0.965 38 Y CA -0.430 57.712 58.100 0.070 0.000 1.108 38 Y CB 1.488 40.030 38.460 0.136 0.000 1.180 38 Y HN 0.567 nan 8.280 nan 0.000 0.458 39 Q N 4.714 124.285 119.800 -0.382 0.000 2.331 39 Q HA 0.400 4.740 4.340 0.000 0.000 0.272 39 Q C -1.718 174.054 176.000 -0.381 0.000 1.062 39 Q CA -0.784 54.866 55.803 -0.255 0.000 0.806 39 Q CB 1.870 30.559 28.738 -0.082 0.000 1.312 39 Q HN 0.820 nan 8.270 nan 0.000 0.431 40 E N 1.433 121.491 120.200 -0.237 0.000 2.191 40 E HA 0.533 4.883 4.350 0.000 0.000 0.278 40 E C -1.127 175.462 176.600 -0.018 0.000 0.972 40 E CA -0.397 55.922 56.400 -0.136 0.000 0.804 40 E CB 1.879 31.533 29.700 -0.077 0.000 1.110 40 E HN 0.675 nan 8.360 nan 0.000 0.394 41 S N 1.187 116.906 115.700 0.031 0.000 2.643 41 S HA 0.530 5.000 4.470 0.000 0.000 0.270 41 S C -0.819 173.813 174.600 0.054 0.000 1.166 41 S CA -0.964 57.270 58.200 0.056 0.000 0.815 41 S CB 1.832 65.085 63.200 0.089 0.000 1.139 41 S HN 0.251 nan 8.310 nan 0.000 0.472 42 T N 0.997 115.574 114.554 0.039 0.000 2.807 42 T HA 0.850 5.200 4.350 0.000 0.000 0.279 42 T C 0.517 175.238 174.700 0.035 0.000 0.993 42 T CA 0.378 62.494 62.100 0.026 0.000 0.970 42 T CB 0.717 69.591 68.868 0.010 0.000 0.950 42 T HN 1.771 nan 8.240 nan 0.000 0.441 43 G N 2.863 111.686 108.800 0.038 0.000 2.255 43 G HA2 0.073 4.033 3.960 0.000 0.000 0.216 43 G HA3 0.073 4.033 3.960 0.000 0.000 0.216 43 G C -1.759 173.179 174.900 0.063 0.000 1.307 43 G CA -0.767 44.353 45.100 0.034 0.000 1.162 43 G HN 0.612 nan 8.290 nan 0.000 0.494 44 E N -0.094 120.137 120.200 0.052 0.000 2.281 44 E HA 0.445 4.795 4.350 0.000 0.000 0.262 44 E C 0.761 177.397 176.600 0.059 0.000 0.933 44 E CA -0.867 55.578 56.400 0.075 0.000 0.809 44 E CB 2.220 31.934 29.700 0.023 0.000 1.242 44 E HN 0.571 nan 8.360 nan 0.000 0.418 45 K N 0.938 121.407 120.400 0.114 0.000 2.211 45 K HA -0.056 4.265 4.320 0.000 0.000 0.203 45 K C 0.892 177.322 176.600 -0.284 0.000 1.050 45 K CA 0.683 56.885 56.287 -0.141 0.000 0.945 45 K CB -0.028 32.534 32.500 0.102 0.000 0.732 45 K HN 0.537 nan 8.250 nan 0.000 0.451 46 L N -1.992 119.146 121.223 -0.140 0.000 5.891 46 L HA -0.386 3.954 4.340 0.000 0.000 0.053 46 L C 1.474 178.285 176.870 -0.099 0.000 2.528 46 L CA 1.752 56.520 54.840 -0.121 0.000 1.612 46 L CB -1.452 40.492 42.059 -0.192 0.000 2.817 46 L HN 0.343 nan 8.230 nan 0.000 0.990 47 F N -0.672 119.253 119.950 -0.042 0.000 2.727 47 F HA 0.369 4.896 4.527 0.000 0.000 0.302 47 F C 1.183 176.955 175.800 -0.047 0.000 1.097 47 F CA -0.422 57.562 58.000 -0.027 0.000 1.330 47 F CB -0.455 38.544 39.000 -0.001 0.000 1.084 47 F HN 0.202 nan 8.300 nan 0.000 0.578 48 Q N 2.102 121.620 119.800 -0.470 0.000 2.474 48 Q HA 0.111 4.451 4.340 0.000 0.000 0.256 48 Q C -0.080 175.790 176.000 -0.217 0.000 1.048 48 Q CA 0.148 55.702 55.803 -0.415 0.000 0.922 48 Q CB 0.824 29.112 28.738 -0.751 0.000 1.288 48 Q HN 0.470 nan 8.270 nan 0.000 0.484 49 E N -0.260 119.844 120.200 -0.161 0.000 2.314 49 E HA 0.500 4.850 4.350 0.000 0.000 0.262 49 E C 0.051 176.633 176.600 -0.031 0.000 1.093 49 E CA -0.089 56.290 56.400 -0.036 0.000 0.908 49 E CB 0.963 30.691 29.700 0.046 0.000 1.091 49 E HN 0.770 nan 8.360 nan 0.000 0.425 50 G N 1.014 109.836 108.800 0.036 0.000 2.592 50 G HA2 -0.177 3.783 3.960 0.000 0.000 0.684 50 G HA3 -0.177 3.783 3.960 0.000 0.000 0.684 50 G C -1.112 173.853 174.900 0.108 0.000 1.291 50 G CA -0.904 44.245 45.100 0.081 0.000 0.891 50 G HN 0.364 nan 8.290 nan 0.000 0.544 51 K N 0.259 120.734 120.400 0.126 0.000 2.156 51 K HA 0.503 4.823 4.320 0.000 0.000 0.271 51 K C -0.008 176.557 176.600 -0.058 0.000 0.995 51 K CA -0.498 55.802 56.287 0.022 0.000 0.890 51 K CB 1.992 34.531 32.500 0.064 0.000 1.073 51 K HN 0.590 nan 8.250 nan 0.000 0.454 52 E N 2.683 122.692 120.200 -0.319 0.000 2.179 52 E HA 0.242 4.592 4.350 0.000 0.000 0.275 52 E C -1.467 174.665 176.600 -0.781 0.000 0.945 52 E CA -0.676 55.436 56.400 -0.481 0.000 0.792 52 E CB 0.755 30.305 29.700 -0.249 0.000 1.125 52 E HN 0.379 nan 8.360 nan 0.000 0.397 53 Y N 1.946 122.026 120.300 -0.367 0.000 2.406 53 Y HA 0.332 4.882 4.550 0.000 0.000 0.340 53 Y C 0.049 175.757 175.900 -0.319 0.000 0.975 53 Y CA -1.008 56.924 58.100 -0.280 0.000 1.056 53 Y CB 1.566 39.913 38.460 -0.188 0.000 1.210 53 Y HN 0.417 nan 8.280 nan 0.000 0.448 54 R N 2.247 122.644 120.500 -0.171 0.000 2.298 54 R HA 0.525 4.865 4.340 0.000 0.000 0.310 54 R C -1.266 174.952 176.300 -0.136 0.000 1.068 54 R CA -0.445 55.545 56.100 -0.184 0.000 0.957 54 R CB 0.631 30.792 30.300 -0.230 0.000 1.003 54 R HN 0.597 nan 8.270 nan 0.000 0.454 55 V N 7.541 127.393 119.914 -0.103 0.000 2.470 55 V HA 0.021 4.141 4.120 0.000 0.000 0.276 55 V C 1.262 177.324 176.094 -0.052 0.000 1.040 55 V CA 0.133 62.397 62.300 -0.060 0.000 1.008 55 V CB 1.104 32.905 31.823 -0.037 0.000 0.990 55 V HN 0.853 nan 8.190 nan 0.000 0.477 56 L N 3.413 124.615 121.223 -0.034 0.000 2.221 56 L HA 0.246 4.586 4.340 0.000 0.000 0.202 56 L C 0.718 177.605 176.870 0.030 0.000 1.074 56 L CA 0.728 55.567 54.840 -0.002 0.000 0.795 56 L CB 0.053 42.132 42.059 0.033 0.000 0.960 56 L HN 0.626 nan 8.230 nan 0.000 0.458 57 Q N -0.794 119.029 119.800 0.039 0.000 2.340 57 Q HA 0.458 4.798 4.340 0.000 0.000 0.276 57 Q C -1.198 174.876 176.000 0.124 0.000 1.048 57 Q CA -0.208 55.653 55.803 0.096 0.000 0.832 57 Q CB 3.047 31.887 28.738 0.169 0.000 1.373 57 Q HN -0.013 nan 8.270 nan 0.000 0.409 58 S N 0.890 116.661 115.700 0.118 0.000 2.569 58 S HA 0.826 5.296 4.470 0.000 0.000 0.280 58 S C -1.344 173.321 174.600 0.109 0.000 1.111 58 S CA -0.313 57.950 58.200 0.104 0.000 0.887 58 S CB 1.690 64.918 63.200 0.047 0.000 1.095 58 S HN 0.661 nan 8.310 nan 0.000 0.476 59 S N 2.290 118.047 115.700 0.095 0.000 2.564 59 S HA 0.888 5.358 4.470 0.000 0.000 0.274 59 S C 0.413 175.001 174.600 -0.021 0.000 1.124 59 S CA 0.096 58.339 58.200 0.072 0.000 0.869 59 S CB 0.690 64.011 63.200 0.201 0.000 1.105 59 S HN 2.342 nan 8.310 nan 0.000 0.472 60 G N 1.321 110.095 108.800 -0.044 0.000 2.645 60 G HA2 0.207 4.167 3.960 0.000 0.000 0.246 60 G HA3 0.207 4.167 3.960 0.000 0.000 0.246 60 G C -0.150 174.671 174.900 -0.131 0.000 1.322 60 G CA 0.120 45.159 45.100 -0.101 0.000 0.898 60 G HN 2.465 nan 8.290 nan 0.000 0.573 61 S N -1.754 113.836 115.700 -0.182 0.000 2.537 61 S HA 0.639 5.109 4.470 0.000 0.000 0.270 61 S C -0.800 173.617 174.600 -0.304 0.000 1.142 61 S CA -0.819 57.255 58.200 -0.210 0.000 0.870 61 S CB 1.962 65.079 63.200 -0.139 0.000 1.112 61 S HN 1.290 nan 8.310 nan 0.000 0.466 62 L N 2.825 123.816 121.223 -0.388 0.000 2.455 62 L HA 0.367 4.707 4.340 0.000 0.000 0.272 62 L C 1.388 178.083 176.870 -0.292 0.000 1.174 62 L CA 0.434 54.987 54.840 -0.478 0.000 0.869 62 L CB 0.141 41.892 42.059 -0.514 0.000 1.130 62 L HN 0.737 nan 8.230 nan 0.000 0.474 63 K N 2.195 122.389 120.400 -0.343 0.000 2.361 63 K HA 0.275 4.595 4.320 0.000 0.000 0.194 63 K C 1.205 177.681 176.600 -0.207 0.000 1.032 63 K CA 0.720 56.843 56.287 -0.273 0.000 1.048 63 K CB 0.240 32.511 32.500 -0.381 0.000 0.842 63 K HN 0.890 nan 8.250 nan 0.000 0.526 64 G N 1.988 110.605 108.800 -0.305 0.000 2.132 64 G HA2 -0.237 3.723 3.960 0.000 0.000 0.228 64 G HA3 -0.237 3.723 3.960 0.000 0.000 0.228 64 G C -0.110 174.353 174.900 -0.730 0.000 1.000 64 G CA 0.371 45.298 45.100 -0.288 0.000 0.693 64 G HN 0.332 nan 8.290 nan 0.000 0.515 65 F N -3.081 116.297 119.950 -0.954 0.000 2.713 65 F HA 0.819 5.346 4.527 0.000 0.000 0.311 65 F C 0.713 176.280 175.800 -0.388 0.000 1.141 65 F CA -0.356 57.159 58.000 -0.808 0.000 0.939 65 F CB 0.976 39.796 39.000 -0.299 0.000 1.325 65 F HN 1.590 nan 8.300 nan 0.000 0.453 66 G N 1.124 110.019 108.800 0.158 0.000 2.501 66 G HA2 0.144 4.104 3.960 0.000 0.000 0.213 66 G HA3 0.144 4.104 3.960 0.000 0.000 0.213 66 G C -1.381 173.759 174.900 0.400 0.000 1.158 66 G CA -0.246 45.034 45.100 0.300 0.000 1.079 66 G HN 1.771 nan 8.290 nan 0.000 0.586 67 I N -2.189 118.580 120.570 0.332 0.000 3.002 67 I HA 0.892 5.063 4.170 0.000 0.000 0.310 67 I C -0.416 175.791 176.117 0.150 0.000 1.087 67 I CA -1.531 59.937 61.300 0.280 0.000 1.017 67 I CB 2.378 40.497 38.000 0.199 0.000 1.226 67 I HN 0.654 nan 8.210 nan 0.000 0.443 68 V N 4.154 124.065 119.914 -0.005 0.000 2.577 68 V HA 0.522 4.643 4.120 0.000 0.000 0.303 68 V C -0.339 175.560 176.094 -0.326 0.000 1.042 68 V CA -0.644 61.419 62.300 -0.396 0.000 0.872 68 V CB 1.679 33.118 31.823 -0.640 0.000 0.998 68 V HN 0.605 nan 8.190 nan 0.000 0.423 69 V N 4.741 124.338 119.914 -0.529 0.000 2.459 69 V HA 0.556 4.676 4.120 0.000 0.000 0.295 69 V C -0.904 174.876 176.094 -0.523 0.000 1.029 69 V CA -0.434 61.630 62.300 -0.393 0.000 0.874 69 V CB 1.638 33.120 31.823 -0.569 0.000 0.985 69 V HN 0.698 nan 8.190 nan 0.000 0.438 70 F N 2.433 122.294 119.950 -0.148 0.000 2.347 70 F HA 0.486 5.013 4.527 0.000 0.000 0.366 70 F C 0.540 176.209 175.800 -0.218 0.000 1.107 70 F CA -0.513 57.338 58.000 -0.248 0.000 1.058 70 F CB 1.350 40.251 39.000 -0.166 0.000 1.236 70 F HN 0.461 nan 8.300 nan 0.000 0.456 71 E N 3.540 123.661 120.200 -0.132 0.000 2.073 71 E HA 0.255 4.605 4.350 0.000 0.000 0.269 71 E C -1.391 175.110 176.600 -0.165 0.000 0.917 71 E CA -0.639 55.750 56.400 -0.019 0.000 0.757 71 E CB 1.005 30.792 29.700 0.144 0.000 1.111 71 E HN 0.459 nan 8.360 nan 0.000 0.410 72 Y N 3.623 123.869 120.300 -0.090 0.000 2.326 72 Y HA 0.401 4.951 4.550 0.000 0.000 0.337 72 Y C 0.500 176.399 175.900 -0.003 0.000 1.023 72 Y CA -0.791 57.248 58.100 -0.101 0.000 1.143 72 Y CB 0.620 38.868 38.460 -0.353 0.000 1.183 72 Y HN 0.400 nan 8.280 nan 0.000 0.485 73 I N -0.372 120.304 120.570 0.178 0.000 2.969 73 I HA 0.645 4.815 4.170 0.000 0.000 0.307 73 I C -1.487 174.720 176.117 0.150 0.000 1.149 73 I CA -1.384 59.988 61.300 0.120 0.000 1.008 73 I CB 2.603 40.599 38.000 -0.006 0.000 1.232 73 I HN 0.408 nan 8.210 nan 0.000 0.435 74 Q N 3.804 123.668 119.800 0.107 0.000 2.331 74 Q HA 0.656 4.996 4.340 0.000 0.000 0.267 74 Q C -1.417 174.601 176.000 0.030 0.000 1.006 74 Q CA -0.672 55.197 55.803 0.109 0.000 0.818 74 Q CB 3.023 31.821 28.738 0.099 0.000 1.276 74 Q HN 0.542 nan 8.270 nan 0.000 0.450 75 L N 2.458 123.708 121.223 0.045 0.000 2.325 75 L HA 0.537 4.877 4.340 0.000 0.000 0.278 75 L C -0.010 176.870 176.870 0.016 0.000 1.023 75 L CA -0.818 53.973 54.840 -0.081 0.000 0.811 75 L CB 1.435 43.285 42.059 -0.348 0.000 1.249 75 L HN 0.453 nan 8.230 nan 0.000 0.431 76 R N 1.207 121.704 120.500 -0.006 0.000 2.539 76 R HA 0.049 4.389 4.340 0.000 0.000 0.275 76 R C 0.350 176.666 176.300 0.028 0.000 1.077 76 R CA -0.736 55.376 56.100 0.021 0.000 1.097 76 R CB 0.704 31.012 30.300 0.014 0.000 1.018 76 R HN 0.539 nan 8.270 nan 0.000 0.483 77 D N 2.192 122.621 120.400 0.048 0.000 2.133 77 D HA -0.214 4.426 4.640 0.000 0.000 0.192 77 D C 1.205 177.520 176.300 0.025 0.000 1.001 77 D CA 1.715 55.746 54.000 0.052 0.000 0.844 77 D CB 0.120 40.953 40.800 0.056 0.000 0.944 77 D HN 0.604 nan 8.370 nan 0.000 0.447 78 E N 0.296 120.508 120.200 0.021 0.000 2.209 78 E HA -0.165 4.186 4.350 0.000 0.000 0.196 78 E C 1.804 178.411 176.600 0.012 0.000 0.993 78 E CA 0.717 57.126 56.400 0.015 0.000 0.819 78 E CB -0.052 29.658 29.700 0.017 0.000 0.745 78 E HN 0.471 nan 8.360 nan 0.000 0.477 79 E N 0.207 120.410 120.200 0.006 0.000 2.371 79 E HA -0.045 4.305 4.350 0.000 0.000 0.194 79 E C 1.938 178.541 176.600 0.005 0.000 1.012 79 E CA 0.148 56.553 56.400 0.008 0.000 0.860 79 E CB 0.134 29.824 29.700 -0.016 0.000 0.811 79 E HN 0.289 nan 8.360 nan 0.000 0.502 80 I N 1.428 121.983 120.570 -0.026 0.000 2.163 80 I HA -0.178 3.992 4.170 0.000 0.000 0.240 80 I C -0.743 175.364 176.117 -0.016 0.000 1.081 80 I CA 1.048 62.316 61.300 -0.053 0.000 1.353 80 I CB -1.077 36.907 38.000 -0.028 0.000 1.054 80 I HN 0.045 nan 8.210 nan 0.000 0.407 81 P HA -0.161 nan 4.420 nan 0.000 0.215 81 P C 1.733 179.037 177.300 0.006 0.000 1.153 81 P CA 1.367 64.450 63.100 -0.028 0.000 0.853 81 P CB -0.050 31.632 31.700 -0.030 0.000 0.788 82 I N -1.659 118.929 120.570 0.029 0.000 2.179 82 I HA -0.201 3.969 4.170 0.000 0.000 0.242 82 I C 2.286 178.436 176.117 0.055 0.000 1.088 82 I CA 1.386 62.712 61.300 0.043 0.000 1.357 82 I CB -1.808 36.225 38.000 0.056 0.000 1.051 82 I HN -0.068 nan 8.210 nan 0.000 0.409 83 F N 1.622 121.543 119.950 -0.047 0.000 2.146 83 F HA -0.147 4.380 4.527 0.000 0.000 0.298 83 F C 2.404 178.200 175.800 -0.006 0.000 1.096 83 F CA 1.456 59.431 58.000 -0.042 0.000 1.275 83 F CB -0.203 38.714 39.000 -0.139 0.000 1.008 83 F HN -0.106 nan 8.300 nan 0.000 0.480 84 L N -0.140 121.134 121.223 0.085 0.000 2.046 84 L HA -0.186 4.154 4.340 0.000 0.000 0.208 84 L C 1.715 178.554 176.870 -0.052 0.000 1.077 84 L CA 0.937 55.797 54.840 0.032 0.000 0.747 84 L CB -0.871 41.222 42.059 0.056 0.000 0.896 84 L HN 0.261 nan 8.230 nan 0.000 0.432 88 Q N 0.606 120.391 119.800 -0.025 0.000 2.084 88 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 88 Q C 1.445 177.302 176.000 -0.237 0.000 0.978 88 Q CA 2.301 58.024 55.803 -0.134 0.000 0.844 88 Q CB -0.324 28.308 28.738 -0.176 0.000 0.898 88 Q HN 0.651 nan 8.270 nan 0.000 0.426 89 H N -0.064 118.930 119.070 -0.127 0.000 2.321 89 H HA -0.065 4.491 4.556 0.000 0.000 0.300 89 H C 1.946 177.180 175.328 -0.158 0.000 1.087 89 H CA 1.506 57.483 56.048 -0.119 0.000 1.319 89 H CB -0.458 29.265 29.762 -0.064 0.000 1.379 89 H HN 0.390 nan 8.280 nan 0.000 0.501 90 A N 0.959 123.717 122.820 -0.102 0.000 1.940 90 A HA -0.198 4.122 4.320 0.000 0.000 0.219 90 A C 2.683 179.879 177.584 -0.647 0.000 1.176 90 A CA 2.160 54.078 52.037 -0.198 0.000 0.631 90 A CB -0.694 18.208 19.000 -0.164 0.000 0.814 90 A HN 0.549 nan 8.150 nan 0.000 0.446 91 S N -0.075 114.990 115.700 -1.059 0.000 2.474 91 S HA -0.014 4.456 4.470 0.000 0.000 0.235 91 S C 1.664 175.733 174.600 -0.884 0.000 0.997 91 S CA 1.104 58.245 58.200 -1.765 0.000 0.949 91 S CB -0.724 61.874 63.200 -1.004 0.000 0.766 91 S HN 0.472 nan 8.310 nan 0.000 0.517 92 L N 0.568 121.467 121.223 -0.539 0.000 2.353 92 L HA -0.033 4.307 4.340 0.000 0.000 0.220 92 L C 1.956 178.443 176.870 -0.638 0.000 1.133 92 L CA 1.024 55.563 54.840 -0.502 0.000 0.798 92 L CB -0.635 41.135 42.059 -0.482 0.000 0.922 92 L HN 0.494 nan 8.230 nan 0.000 0.445 93 H N -2.255 116.698 119.070 -0.194 0.000 2.672 93 H HA 0.127 4.684 4.556 0.000 0.000 0.277 93 H C 1.605 177.010 175.328 0.128 0.000 1.074 93 H CA -0.166 55.867 56.048 -0.026 0.000 1.173 93 H CB 0.495 30.263 29.762 0.011 0.000 1.558 93 H HN 0.191 nan 8.280 nan 0.000 0.539 94 F N 2.211 122.173 119.950 0.020 0.000 2.161 94 F HA -0.200 4.328 4.527 0.000 0.000 0.300 94 F C 2.727 178.495 175.800 -0.053 0.000 1.089 94 F CA 1.307 59.285 58.000 -0.036 0.000 1.282 94 F CB -0.873 38.060 39.000 -0.111 0.000 1.010 94 F HN 0.168 nan 8.300 nan 0.000 0.485 95 S N -0.351 115.432 115.700 0.139 0.000 2.474 95 S HA -0.167 4.303 4.470 0.000 0.000 0.235 95 S C 1.408 176.044 174.600 0.059 0.000 0.997 95 S CA 1.186 59.417 58.200 0.052 0.000 0.949 95 S CB -0.586 62.622 63.200 0.013 0.000 0.766 95 S HN 0.516 nan 8.310 nan 0.000 0.517 96 E N 0.887 121.153 120.200 0.111 0.000 2.479 96 E HA 0.130 4.480 4.350 0.000 0.000 0.193 96 E C -0.352 176.333 176.600 0.142 0.000 1.049 96 E CA 0.048 56.519 56.400 0.119 0.000 0.870 96 E CB 0.335 30.127 29.700 0.154 0.000 0.944 96 E HN 0.357 nan 8.360 nan 0.000 0.492 97 T N 3.700 118.349 114.554 0.159 0.000 2.737 97 T HA 0.182 4.532 4.350 0.000 0.000 0.296 97 T C -2.412 172.375 174.700 0.146 0.000 0.922 97 T CA -1.513 60.708 62.100 0.202 0.000 1.079 97 T CB 0.773 69.772 68.868 0.217 0.000 0.892 97 T HN -0.097 nan 8.240 nan 0.000 0.514 98 P HA 0.242 nan 4.420 nan 0.000 0.267 98 P C 1.096 178.406 177.300 0.017 0.000 1.205 98 P CA 0.554 63.731 63.100 0.127 0.000 0.765 98 P CB 0.365 32.250 31.700 0.308 0.000 0.828 99 G N 1.805 110.344 108.800 -0.434 0.000 2.184 99 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 99 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 99 G C -0.156 174.634 174.900 -0.182 0.000 0.975 99 G CA -0.109 44.585 45.100 -0.676 0.000 0.642 99 G HN 0.588 nan 8.290 nan 0.000 0.536 100 L N 1.146 122.218 121.223 -0.251 0.000 2.278 100 L HA 0.585 4.925 4.340 0.000 0.000 0.287 100 L C 1.348 177.919 176.870 -0.499 0.000 1.072 100 L CA 0.189 54.617 54.840 -0.688 0.000 0.819 100 L CB 0.862 42.419 42.059 -0.837 0.000 1.176 100 L HN 0.321 nan 8.230 nan 0.000 0.435 101 Q N 2.065 121.560 119.800 -0.507 0.000 2.089 101 Q HA 0.170 4.510 4.340 0.000 0.000 0.195 101 Q C 0.134 175.930 176.000 -0.341 0.000 0.963 101 Q CA 0.747 56.330 55.803 -0.366 0.000 0.834 101 Q CB 0.354 28.876 28.738 -0.360 0.000 0.906 101 Q HN 0.708 nan 8.270 nan 0.000 0.452 102 S N -0.578 114.895 115.700 -0.378 0.000 2.552 102 S HA 0.394 4.864 4.470 0.000 0.000 0.272 102 S C -1.436 173.011 174.600 -0.254 0.000 1.150 102 S CA -0.623 57.408 58.200 -0.282 0.000 0.849 102 S CB 1.838 64.831 63.200 -0.345 0.000 1.113 102 S HN 0.253 nan 8.310 nan 0.000 0.458 103 T N 0.941 115.392 114.554 -0.172 0.000 2.909 103 T HA 0.822 5.172 4.350 0.000 0.000 0.299 103 T C -1.568 173.159 174.700 0.046 0.000 1.073 103 T CA -0.886 61.137 62.100 -0.129 0.000 0.999 103 T CB 1.663 70.392 68.868 -0.231 0.000 1.098 103 T HN 0.478 nan 8.240 nan 0.000 0.477 104 K N 1.237 121.677 120.400 0.066 0.000 2.471 104 K HA 0.642 4.962 4.320 0.000 0.000 0.252 104 K C -1.441 175.193 176.600 0.056 0.000 0.938 104 K CA -0.686 55.653 56.287 0.088 0.000 0.796 104 K CB 1.974 34.531 32.500 0.095 0.000 1.161 104 K HN 0.605 nan 8.250 nan 0.000 0.425 105 L N 3.049 124.290 121.223 0.031 0.000 2.264 105 L HA 0.609 4.949 4.340 0.000 0.000 0.289 105 L C -0.603 176.247 176.870 -0.033 0.000 1.044 105 L CA 0.484 55.262 54.840 -0.102 0.000 0.807 105 L CB 0.943 42.718 42.059 -0.473 0.000 1.192 105 L HN 0.811 nan 8.230 nan 0.000 0.425 106 T N 1.997 116.544 114.554 -0.012 0.000 2.896 106 T HA 0.685 5.035 4.350 0.000 0.000 0.297 106 T C -0.854 173.801 174.700 -0.075 0.000 1.108 106 T CA -0.960 61.118 62.100 -0.037 0.000 1.004 106 T CB 1.676 70.520 68.868 -0.040 0.000 1.159 106 T HN 0.768 nan 8.240 nan 0.000 0.499 107 K N 1.185 121.442 120.400 -0.238 0.000 2.316 107 K HA 0.819 5.139 4.320 0.000 0.000 0.251 107 K C 0.140 176.590 176.600 -0.250 0.000 0.934 107 K CA -1.086 54.878 56.287 -0.538 0.000 0.802 107 K CB 2.043 33.900 32.500 -1.072 0.000 1.171 107 K HN 0.802 nan 8.250 nan 0.000 0.426 111 T N -2.495 111.964 114.554 -0.158 0.000 2.831 111 T HA 0.470 4.821 4.350 0.000 0.000 0.287 111 T C 0.035 174.627 174.700 -0.179 0.000 1.070 111 T CA -0.396 61.608 62.100 -0.161 0.000 1.010 111 T CB 1.739 70.469 68.868 -0.230 0.000 1.264 111 T HN -0.241 nan 8.240 nan 0.000 0.532 112 N N 0.304 118.940 118.700 -0.107 0.000 2.276 112 N HA 0.176 4.916 4.740 0.000 0.000 0.212 112 N C -0.054 175.493 175.510 0.061 0.000 1.127 112 N CA -0.145 52.926 53.050 0.034 0.000 0.834 112 N CB 0.011 38.578 38.487 0.134 0.000 1.014 112 N HN 0.635 nan 8.380 nan 0.000 0.491 113 Q N 0.455 120.180 119.800 -0.125 0.000 2.296 113 Q HA 0.238 4.578 4.340 0.000 0.000 0.262 113 Q C -1.127 174.806 176.000 -0.112 0.000 0.981 113 Q CA 0.225 56.023 55.803 -0.009 0.000 0.905 113 Q CB 0.131 28.858 28.738 -0.018 0.000 1.186 113 Q HN 0.005 nan 8.270 nan 0.000 0.399 114 F N 3.469 123.424 119.950 0.009 0.000 2.507 114 F HA 0.582 5.109 4.527 0.000 0.000 0.327 114 F C -0.666 175.112 175.800 -0.038 0.000 1.068 114 F CA -1.162 56.822 58.000 -0.027 0.000 0.965 114 F CB 1.511 40.434 39.000 -0.129 0.000 1.192 114 F HN 0.504 nan 8.300 nan 0.000 0.476 115 L N 3.679 124.914 121.223 0.020 0.000 2.441 115 L HA 0.637 4.977 4.340 0.000 0.000 0.270 115 L C -1.474 175.294 176.870 -0.171 0.000 0.973 115 L CA -0.434 54.248 54.840 -0.263 0.000 0.842 115 L CB 1.229 42.919 42.059 -0.615 0.000 1.239 115 L HN 0.494 nan 8.230 nan 0.000 0.406 116 I N 5.894 126.385 120.570 -0.131 0.000 2.330 116 I HA 0.470 4.641 4.170 0.000 0.000 0.289 116 I C -0.593 175.414 176.117 -0.183 0.000 1.001 116 I CA -0.722 60.553 61.300 -0.041 0.000 1.193 116 I CB 1.708 39.812 38.000 0.173 0.000 1.345 116 I HN 0.307 nan 8.210 nan 0.000 0.461 117 V N 5.340 125.102 119.914 -0.254 0.000 2.435 117 V HA 0.555 4.675 4.120 0.000 0.000 0.290 117 V C 0.004 175.804 176.094 -0.491 0.000 1.030 117 V CA -0.442 61.523 62.300 -0.558 0.000 0.881 117 V CB 1.567 33.051 31.823 -0.564 0.000 0.983 117 V HN 0.844 nan 8.190 nan 0.000 0.445 118 S N 3.836 119.123 115.700 -0.687 0.000 2.538 118 S HA 0.826 5.296 4.470 0.000 0.000 0.288 118 S C -1.217 172.837 174.600 -0.909 0.000 1.108 118 S CA -0.633 57.162 58.200 -0.674 0.000 0.971 118 S CB 1.503 64.362 63.200 -0.569 0.000 1.041 118 S HN 0.303 nan 8.310 nan 0.000 0.483 119 F N 1.404 120.866 119.950 -0.813 0.000 2.444 119 F HA 0.658 5.185 4.527 0.000 0.000 0.342 119 F C -0.720 174.632 175.800 -0.747 0.000 1.121 119 F CA -0.565 57.085 58.000 -0.584 0.000 0.997 119 F CB 1.213 39.941 39.000 -0.454 0.000 1.130 119 F HN 0.630 nan 8.300 nan 0.000 0.454 120 W N 2.601 123.841 121.300 -0.099 0.000 2.844 120 W HA 0.382 5.042 4.660 0.000 0.000 0.340 120 W C 0.697 177.190 176.519 -0.042 0.000 1.093 120 W CA -0.649 56.651 57.345 -0.076 0.000 1.212 120 W CB 1.102 30.570 29.460 0.014 0.000 1.422 120 W HN 0.365 nan 8.180 nan 0.000 0.515 121 D N 0.617 121.133 120.400 0.193 0.000 2.149 121 D HA -0.096 4.544 4.640 0.000 0.000 0.198 121 D C 0.830 177.404 176.300 0.457 0.000 0.990 121 D CA 1.792 55.944 54.000 0.253 0.000 0.839 121 D CB 0.201 41.088 40.800 0.145 0.000 0.948 121 D HN 0.235 nan 8.370 nan 0.000 0.460 122 S N -2.061 113.977 115.700 0.564 0.000 2.611 122 S HA 0.218 4.688 4.470 0.000 0.000 0.268 122 S C 0.422 175.226 174.600 0.340 0.000 1.156 122 S CA -0.809 57.644 58.200 0.422 0.000 0.817 122 S CB 1.800 65.216 63.200 0.360 0.000 1.122 122 S HN -0.079 nan 8.310 nan 0.000 0.466 123 E N 0.243 120.554 120.200 0.185 0.000 2.204 123 E HA -0.065 4.285 4.350 0.000 0.000 0.194 123 E C 1.564 178.181 176.600 0.028 0.000 0.989 123 E CA 1.391 57.861 56.400 0.116 0.000 0.824 123 E CB -0.269 29.492 29.700 0.100 0.000 0.756 123 E HN 0.518 nan 8.360 nan 0.000 0.477 124 V N 0.549 120.426 119.914 -0.061 0.000 2.324 124 V HA -0.277 3.843 4.120 0.000 0.000 0.250 124 V C 1.890 177.810 176.094 -0.290 0.000 1.060 124 V CA 1.847 64.003 62.300 -0.239 0.000 1.042 124 V CB -0.647 30.930 31.823 -0.410 0.000 0.650 124 V HN 0.309 nan 8.190 nan 0.000 0.450 125 F N -0.755 119.193 119.950 -0.004 0.000 2.186 125 F HA -0.085 4.442 4.527 0.000 0.000 0.299 125 F C 2.136 177.736 175.800 -0.334 0.000 1.090 125 F CA 1.613 59.612 58.000 -0.003 0.000 1.307 125 F CB -0.871 38.267 39.000 0.230 0.000 1.019 125 F HN 0.179 nan 8.300 nan 0.000 0.489 126 F N 1.386 120.938 119.950 -0.663 0.000 2.102 126 F HA -0.225 4.302 4.527 0.000 0.000 0.298 126 F C 2.559 178.054 175.800 -0.508 0.000 1.105 126 F CA 1.781 59.028 58.000 -1.256 0.000 1.239 126 F CB -0.893 37.361 39.000 -1.243 0.000 0.991 126 F HN -0.013 nan 8.300 nan 0.000 0.474 127 Q N 0.827 120.305 119.800 -0.538 0.000 2.077 127 Q HA -0.225 4.115 4.340 0.000 0.000 0.206 127 Q C 2.113 177.865 176.000 -0.414 0.000 0.989 127 Q CA 2.255 57.752 55.803 -0.511 0.000 0.853 127 Q CB -0.533 28.049 28.738 -0.259 0.000 0.907 127 Q HN 0.420 nan 8.270 nan 0.000 0.418 128 E N -0.790 119.255 120.200 -0.258 0.000 2.085 128 E HA -0.192 4.158 4.350 0.000 0.000 0.194 128 E C 1.559 178.098 176.600 -0.102 0.000 0.994 128 E CA 1.120 57.438 56.400 -0.137 0.000 0.801 128 E CB -0.656 29.028 29.700 -0.026 0.000 0.743 128 E HN 0.594 nan 8.360 nan 0.000 0.453 129 W N 2.179 123.285 121.300 -0.325 0.000 2.421 129 W HA -0.134 4.526 4.660 0.000 0.000 0.270 129 W C 1.715 178.044 176.519 -0.316 0.000 1.233 129 W CA 1.294 58.510 57.345 -0.215 0.000 1.226 129 W CB 0.049 29.416 29.460 -0.155 0.000 1.121 129 W HN -0.020 nan 8.180 nan 0.000 0.579 130 K N 0.180 120.186 120.400 -0.657 0.000 2.281 130 K HA -0.176 4.145 4.320 0.000 0.000 0.203 130 K C 1.690 178.029 176.600 -0.436 0.000 1.046 130 K CA 1.473 57.206 56.287 -0.923 0.000 0.938 130 K CB -0.223 31.732 32.500 -0.909 0.000 0.737 130 K HN 0.161 nan 8.250 nan 0.000 0.458 131 K N 0.827 121.042 120.400 -0.309 0.000 2.504 131 K HA -0.045 4.275 4.320 0.000 0.000 0.195 131 K C 0.792 177.288 176.600 -0.173 0.000 1.036 131 K CA 0.786 56.963 56.287 -0.183 0.000 0.984 131 K CB -0.114 32.312 32.500 -0.123 0.000 0.788 131 K HN 0.275 nan 8.250 nan 0.000 0.488 132 T N -1.398 112.990 114.554 -0.278 0.000 2.904 132 T HA 0.155 4.505 4.350 0.000 0.000 0.290 132 T C -2.082 172.507 174.700 -0.184 0.000 1.018 132 T CA -2.002 59.964 62.100 -0.222 0.000 1.075 132 T CB 1.393 70.088 68.868 -0.287 0.000 0.986 132 T HN -0.251 nan 8.240 nan 0.000 0.523 133 P HA -0.073 nan 4.420 nan 0.000 0.216 133 P C 1.688 178.946 177.300 -0.069 0.000 1.150 133 P CA 0.322 63.380 63.100 -0.071 0.000 0.837 133 P CB -0.067 31.608 31.700 -0.042 0.000 0.786 134 L N -0.766 120.424 121.223 -0.055 0.000 2.017 134 L HA -0.188 4.152 4.340 0.000 0.000 0.208 134 L C 2.453 179.280 176.870 -0.072 0.000 1.073 134 L CA 1.976 56.827 54.840 0.018 0.000 0.745 134 L CB -1.653 40.526 42.059 0.201 0.000 0.894 134 L HN 0.071 nan 8.230 nan 0.000 0.432 135 H N -0.306 118.469 119.070 -0.492 0.000 2.353 135 H HA -0.133 4.424 4.556 0.000 0.000 0.300 135 H C 1.849 177.044 175.328 -0.222 0.000 1.090 135 H CA 1.555 57.264 56.048 -0.565 0.000 1.327 135 H CB 0.390 29.520 29.762 -1.053 0.000 1.383 135 H HN 0.256 nan 8.280 nan 0.000 0.508 136 K N 1.022 121.306 120.400 -0.194 0.000 2.063 136 K HA -0.133 4.187 4.320 0.000 0.000 0.208 136 K C 2.168 178.705 176.600 -0.106 0.000 1.048 136 K CA 1.224 57.430 56.287 -0.134 0.000 0.928 136 K CB -0.357 32.101 32.500 -0.070 0.000 0.713 136 K HN 0.577 nan 8.250 nan 0.000 0.442 137 E N 0.399 120.572 120.200 -0.046 0.000 2.106 137 E HA -0.064 4.286 4.350 0.000 0.000 0.192 137 E C 2.203 178.846 176.600 0.072 0.000 0.984 137 E CA 0.608 57.029 56.400 0.036 0.000 0.806 137 E CB -0.151 29.600 29.700 0.085 0.000 0.750 137 E HN 0.215 nan 8.360 nan 0.000 0.458 138 I N 1.104 121.718 120.570 0.074 0.000 2.163 138 I HA -0.286 3.884 4.170 0.000 0.000 0.243 138 I C 2.382 178.477 176.117 -0.037 0.000 1.085 138 I CA 1.247 62.601 61.300 0.090 0.000 1.347 138 I CB -0.370 37.720 38.000 0.149 0.000 1.044 138 I HN 0.112 nan 8.210 nan 0.000 0.408 139 T N -0.131 114.314 114.554 -0.182 0.000 2.746 139 T HA -0.143 4.208 4.350 0.000 0.000 0.267 139 T C 2.112 176.784 174.700 -0.047 0.000 1.039 139 T CA 1.705 63.716 62.100 -0.149 0.000 1.142 139 T CB -0.158 68.559 68.868 -0.252 0.000 0.866 139 T HN 0.288 nan 8.240 nan 0.000 0.444 140 S N 0.817 116.495 115.700 -0.036 0.000 2.368 140 S HA 0.054 4.524 4.470 0.000 0.000 0.225 140 S C 1.176 175.782 174.600 0.009 0.000 1.030 140 S CA 0.577 58.774 58.200 -0.004 0.000 0.999 140 S CB -0.358 62.844 63.200 0.003 0.000 0.844 140 S HN 0.395 nan 8.310 nan 0.000 0.459 144 K N 0.950 121.369 120.400 0.032 0.000 2.097 144 K HA 0.096 4.416 4.320 0.000 0.000 0.205 144 K C 1.293 177.914 176.600 0.035 0.000 1.050 144 K CA 2.179 58.483 56.287 0.029 0.000 0.938 144 K CB -0.811 31.702 32.500 0.022 0.000 0.718 144 K HN 0.573 nan 8.250 nan 0.000 0.442 145 N N 0.967 119.691 118.700 0.039 0.000 2.280 145 N HA 0.096 4.836 4.740 0.000 0.000 0.192 145 N C -0.122 175.430 175.510 0.071 0.000 1.109 145 N CA -0.023 53.054 53.050 0.045 0.000 0.855 145 N CB -0.280 38.225 38.487 0.030 0.000 0.974 145 N HN 0.299 nan 8.380 nan 0.000 0.482 146 N N 1.334 120.082 118.700 0.080 0.000 2.423 146 N HA -0.065 4.675 4.740 0.000 0.000 0.275 146 N C 0.770 176.340 175.510 0.099 0.000 1.283 146 N CA 0.377 53.489 53.050 0.105 0.000 0.932 146 N CB 0.421 38.964 38.487 0.093 0.000 1.185 146 N HN 0.186 nan 8.380 nan 0.000 0.483 147 T N 0.429 115.062 114.554 0.130 0.000 3.252 147 T HA -0.013 4.337 4.350 0.000 0.000 0.250 147 T C 0.238 175.000 174.700 0.103 0.000 1.123 147 T CA -0.111 62.060 62.100 0.119 0.000 1.006 147 T CB -0.159 68.799 68.868 0.149 0.000 0.992 147 T HN 0.547 nan 8.240 nan 0.000 0.547 148 Q N -0.557 119.296 119.800 0.087 0.000 2.503 148 Q HA -0.135 4.205 4.340 0.000 0.000 0.267 148 Q C 0.860 176.865 176.000 0.008 0.000 1.030 148 Q CA 1.103 56.932 55.803 0.043 0.000 1.041 148 Q CB -2.811 25.946 28.738 0.032 0.000 1.406 148 Q HN 0.854 nan 8.270 nan 0.000 0.524 149 V N -5.129 114.787 119.914 0.003 0.000 3.159 149 V HA 0.674 4.795 4.120 0.000 0.000 0.333 149 V C 1.143 177.031 176.094 -0.343 0.000 1.424 149 V CA 0.911 63.144 62.300 -0.111 0.000 1.125 149 V CB 0.695 32.504 31.823 -0.023 0.000 1.075 149 V HN 0.677 nan 8.190 nan 0.000 0.482 150 G N 0.427 109.080 108.800 -0.244 0.000 2.141 150 G HA2 -0.276 3.684 3.960 0.000 0.000 0.231 150 G HA3 -0.276 3.684 3.960 0.000 0.000 0.231 150 G C 0.031 174.784 174.900 -0.244 0.000 0.984 150 G CA 0.389 45.298 45.100 -0.318 0.000 0.660 150 G HN 0.495 nan 8.290 nan 0.000 0.525 151 F N 1.848 121.865 119.950 0.111 0.000 2.776 151 F HA 0.400 4.927 4.527 0.000 0.000 0.300 151 F C 1.292 177.232 175.800 0.233 0.000 1.116 151 F CA 0.598 58.694 58.000 0.160 0.000 1.375 151 F CB 0.808 39.876 39.000 0.114 0.000 1.109 151 F HN 0.108 nan 8.300 nan 0.000 0.585 152 S N -0.083 115.864 115.700 0.411 0.000 2.659 152 S HA 0.599 5.069 4.470 0.000 0.000 0.312 152 S C -1.043 173.780 174.600 0.372 0.000 1.114 152 S CA -0.568 57.822 58.200 0.317 0.000 1.063 152 S CB 0.719 64.049 63.200 0.217 0.000 0.996 152 S HN 0.502 nan 8.310 nan 0.000 0.478 153 H N -0.420 118.787 119.070 0.228 0.000 3.005 153 H HA 0.563 5.119 4.556 0.000 0.000 0.311 153 H C -1.430 174.083 175.328 0.307 0.000 1.366 153 H CA -1.016 55.154 56.048 0.204 0.000 1.210 153 H CB 0.882 30.714 29.762 0.117 0.000 1.894 153 H HN 0.458 nan 8.280 nan 0.000 0.520 154 E N 1.389 121.777 120.200 0.314 0.000 2.185 154 E HA 0.269 4.619 4.350 0.000 0.000 0.261 154 E C -1.370 175.408 176.600 0.297 0.000 0.879 154 E CA -0.950 55.621 56.400 0.284 0.000 0.756 154 E CB 0.948 30.820 29.700 0.287 0.000 1.152 154 E HN 0.515 nan 8.360 nan 0.000 0.416 155 D N 4.543 125.150 120.400 0.344 0.000 2.256 155 D HA 0.412 5.052 4.640 0.000 0.000 0.246 155 D C -0.271 176.187 176.300 0.264 0.000 1.042 155 D CA -0.281 53.898 54.000 0.299 0.000 0.841 155 D CB 1.561 42.625 40.800 0.440 0.000 1.223 155 D HN 0.400 nan 8.370 nan 0.000 0.470 156 I N 1.873 122.473 120.570 0.049 0.000 2.404 156 I HA 0.364 4.534 4.170 0.000 0.000 0.293 156 I C -0.852 175.190 176.117 -0.125 0.000 0.992 156 I CA -0.800 60.512 61.300 0.020 0.000 1.149 156 I CB 1.031 39.009 38.000 -0.037 0.000 1.315 156 I HN 0.190 nan 8.210 nan 0.000 0.446 157 Y N 3.249 123.586 120.300 0.061 0.000 2.576 157 Y HA 0.498 5.049 4.550 0.000 0.000 0.346 157 Y C -0.114 175.809 175.900 0.038 0.000 1.018 157 Y CA -0.742 57.355 58.100 -0.006 0.000 1.050 157 Y CB 1.828 40.288 38.460 0.001 0.000 1.280 157 Y HN 0.611 nan 8.280 nan 0.000 0.474 158 H N -2.414 116.794 119.070 0.230 0.000 2.797 158 H HA 0.575 5.131 4.556 0.000 0.000 0.362 158 H C -1.748 173.713 175.328 0.222 0.000 1.183 158 H CA -1.362 54.829 56.048 0.238 0.000 1.197 158 H CB 0.689 30.575 29.762 0.207 0.000 1.835 158 H HN 0.457 nan 8.280 nan 0.000 0.567 159 Y N 0.486 120.987 120.300 0.335 0.000 2.379 159 Y HA 0.227 4.777 4.550 0.000 0.000 0.337 159 Y C -1.844 174.263 175.900 0.344 0.000 1.238 159 Y CA -1.941 56.323 58.100 0.273 0.000 1.405 159 Y CB 0.102 38.716 38.460 0.256 0.000 1.310 159 Y HN 0.594 nan 8.280 nan 0.000 0.569 160 P HA 0.037 nan 4.420 nan 0.000 0.270 160 P C 0.602 178.099 177.300 0.327 0.000 1.227 160 P CA 0.687 63.971 63.100 0.307 0.000 0.788 160 P CB 0.512 32.335 31.700 0.206 0.000 0.926 161 E N 1.282 121.644 120.200 0.269 0.000 2.268 161 E HA -0.027 4.323 4.350 0.000 0.000 0.195 161 E C 0.405 177.206 176.600 0.334 0.000 0.995 161 E CA 0.612 57.159 56.400 0.245 0.000 0.836 161 E CB -0.837 28.973 29.700 0.183 0.000 0.763 161 E HN 0.559 nan 8.360 nan 0.000 0.491 162 F N -2.825 117.195 119.950 0.118 0.000 2.167 162 F HA 0.218 4.745 4.527 0.000 0.000 0.503 162 F C -0.067 175.778 175.800 0.075 0.000 1.300 162 F CA 0.216 58.273 58.000 0.094 0.000 1.600 162 F CB -0.828 38.217 39.000 0.075 0.000 2.982 162 F HN 0.442 nan 8.300 nan 0.000 0.666 163 S N 0.000 115.308 115.700 -0.653 0.000 2.498 163 S HA 0.000 4.470 4.470 0.000 0.000 0.327 163 S CA 0.000 57.970 58.200 -0.383 0.000 1.107 163 S CB 0.000 63.077 63.200 -0.204 0.000 0.593 163 S HN 0.000 nan 8.310 nan 0.000 0.517