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 3kij_1_C DATA FIRST_RESID 39 DATA SEQUENCE FLKPKINSFY AFEVKDAKGR TVSLEKYKGK VSLVVNVASD CQLTDRNYLG DATA SEQUENCE LKELHKEFGP SHFSVLAFPC NQFGESEPRP SKEVESFARK NYGVTFPIFH DATA SEQUENCE KIKILGSEGE PAFRFLVDSS KKEPRWNFWK YLVNPEGQVV KFWRPEEPIE DATA SEQUENCE VIRPDIAALV RQVIIKKK 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 39 F HA 0.000 nan 4.527 nan 0.000 0.279 39 F C 0.000 175.800 175.800 -0.001 0.000 0.967 39 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 39 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 40 L N 2.478 123.055 121.223 -1.076 0.000 2.441 40 L HA 0.604 4.940 4.340 -0.008 0.000 0.270 40 L C -1.064 175.149 176.870 -1.095 0.000 0.973 40 L CA -1.009 53.368 54.840 -0.771 0.000 0.842 40 L CB 1.850 43.679 42.059 -0.384 0.000 1.239 40 L HN 0.714 nan 8.230 nan 0.000 0.406 41 K N 4.767 124.795 120.400 -0.620 0.000 2.412 41 K HA 0.307 4.622 4.320 -0.008 0.000 0.284 41 K C -1.908 174.559 176.600 -0.221 0.000 1.046 41 K CA -0.999 55.082 56.287 -0.343 0.000 0.999 41 K CB 0.571 32.994 32.500 -0.129 0.000 0.941 41 K HN 0.547 nan 8.250 nan 0.000 0.474 42 P HA 0.118 nan 4.420 nan 0.000 0.274 42 P C -1.194 176.086 177.300 -0.033 0.000 1.231 42 P CA -0.200 62.851 63.100 -0.081 0.000 0.790 42 P CB 0.926 32.606 31.700 -0.033 0.000 0.951 43 K N 1.248 121.640 120.400 -0.013 0.000 2.203 43 K HA 0.433 4.749 4.320 -0.008 0.000 0.251 43 K C -0.037 176.594 176.600 0.050 0.000 0.944 43 K CA -1.077 55.230 56.287 0.034 0.000 0.829 43 K CB 1.368 33.892 32.500 0.040 0.000 1.125 43 K HN 0.346 nan 8.250 nan 0.000 0.430 44 I N 2.631 123.256 120.570 0.093 0.000 2.556 44 I HA -0.050 4.115 4.170 -0.008 0.000 0.284 44 I C 1.298 177.536 176.117 0.200 0.000 1.114 44 I CA 0.246 61.565 61.300 0.031 0.000 1.418 44 I CB 0.400 38.331 38.000 -0.115 0.000 1.394 44 I HN 0.723 nan 8.210 nan 0.000 0.552 45 N N 3.471 122.226 118.700 0.092 0.000 2.409 45 N HA -0.069 4.667 4.740 -0.008 0.000 0.174 45 N C 0.330 175.960 175.510 0.200 0.000 1.037 45 N CA 0.291 53.451 53.050 0.183 0.000 0.898 45 N CB 0.517 39.052 38.487 0.080 0.000 1.010 45 N HN 0.610 nan 8.380 nan 0.000 0.445 46 S N -1.167 114.467 115.700 -0.111 0.000 2.521 46 S HA 0.250 4.715 4.470 -0.008 0.000 0.295 46 S C 0.256 174.408 174.600 -0.746 0.000 1.098 46 S CA -0.786 57.246 58.200 -0.281 0.000 0.999 46 S CB 0.197 63.336 63.200 -0.101 0.000 1.034 46 S HN 0.212 nan 8.310 nan 0.000 0.483 47 F N 4.632 123.920 119.950 -1.103 0.000 2.192 47 F HA -0.054 4.469 4.527 -0.006 0.000 0.301 47 F C 0.811 176.483 175.800 -0.213 0.000 1.079 47 F CA 1.705 59.211 58.000 -0.824 0.000 1.303 47 F CB -0.198 38.460 39.000 -0.570 0.000 1.024 47 F HN 0.777 nan 8.300 nan 0.000 0.494 48 Y N -0.167 120.067 120.300 -0.111 0.000 2.529 48 Y HA 0.275 4.820 4.550 -0.008 0.000 0.290 48 Y C 2.178 177.979 175.900 -0.166 0.000 1.177 48 Y CA -0.033 58.010 58.100 -0.095 0.000 1.305 48 Y CB -1.438 37.057 38.460 0.059 0.000 1.047 48 Y HN 0.165 nan 8.280 nan 0.000 0.522 49 A N -0.689 122.029 122.820 -0.170 0.000 2.016 49 A HA 0.048 4.364 4.320 -0.008 0.000 0.217 49 A C 0.602 177.975 177.584 -0.351 0.000 1.162 49 A CA 0.200 52.054 52.037 -0.305 0.000 0.662 49 A CB -0.675 18.033 19.000 -0.487 0.000 0.812 49 A HN 0.172 nan 8.150 nan 0.000 0.450 50 F N 0.585 120.370 119.950 -0.274 0.000 2.406 50 F HA 0.356 4.879 4.527 -0.007 0.000 0.327 50 F C 0.861 176.560 175.800 -0.168 0.000 1.153 50 F CA -0.191 57.664 58.000 -0.241 0.000 1.218 50 F CB 0.623 39.413 39.000 -0.350 0.000 1.215 50 F HN 0.109 nan 8.300 nan 0.000 0.570 51 E N 1.035 121.296 120.200 0.101 0.000 2.191 51 E HA 0.539 4.884 4.350 -0.008 0.000 0.278 51 E C -1.139 175.511 176.600 0.084 0.000 0.972 51 E CA -0.738 55.703 56.400 0.068 0.000 0.804 51 E CB 2.044 31.772 29.700 0.046 0.000 1.110 51 E HN 0.444 nan 8.360 nan 0.000 0.394 52 V N -0.025 119.948 119.914 0.098 0.000 3.040 52 V HA 0.573 4.688 4.120 -0.008 0.000 0.312 52 V C -0.795 175.421 176.094 0.203 0.000 1.115 52 V CA -1.163 61.223 62.300 0.143 0.000 0.998 52 V CB 2.081 33.997 31.823 0.155 0.000 1.042 52 V HN 0.375 nan 8.190 nan 0.000 0.433 53 K N 2.706 123.239 120.400 0.222 0.000 2.205 53 K HA 0.390 4.705 4.320 -0.008 0.000 0.279 53 K C -0.293 176.541 176.600 0.390 0.000 1.027 53 K CA -0.118 56.307 56.287 0.230 0.000 0.932 53 K CB 1.379 33.941 32.500 0.102 0.000 1.032 53 K HN 1.115 nan 8.250 nan 0.000 0.466 54 D N 0.539 121.131 120.400 0.320 0.000 2.447 54 D HA 0.117 4.752 4.640 -0.008 0.000 0.265 54 D C 0.816 177.235 176.300 0.199 0.000 1.250 54 D CA -0.325 53.818 54.000 0.238 0.000 1.046 54 D CB 0.370 41.209 40.800 0.065 0.000 1.095 54 D HN 0.289 nan 8.370 nan 0.000 0.555 55 A N -0.367 122.493 122.820 0.066 0.000 2.015 55 A HA -0.136 4.179 4.320 -0.008 0.000 0.219 55 A C 1.794 179.414 177.584 0.060 0.000 1.163 55 A CA 1.086 53.146 52.037 0.039 0.000 0.646 55 A CB -0.568 18.415 19.000 -0.029 0.000 0.806 55 A HN 0.575 nan 8.150 nan 0.000 0.448 56 K N -1.322 119.117 120.400 0.066 0.000 2.444 56 K HA 0.252 4.568 4.320 -0.008 0.000 0.193 56 K C 0.996 177.660 176.600 0.108 0.000 1.024 56 K CA 0.442 56.769 56.287 0.067 0.000 1.077 56 K CB 0.051 32.571 32.500 0.034 0.000 0.833 56 K HN 0.604 nan 8.250 nan 0.000 0.517 57 G N 2.126 111.028 108.800 0.171 0.000 2.157 57 G HA2 -0.297 3.658 3.960 -0.008 0.000 0.248 57 G HA3 -0.297 3.658 3.960 -0.008 0.000 0.248 57 G C -0.211 174.747 174.900 0.098 0.000 0.979 57 G CA -0.249 44.943 45.100 0.154 0.000 0.650 57 G HN 0.269 nan 8.290 nan 0.000 0.529 58 R N 0.914 121.471 120.500 0.095 0.000 2.438 58 R HA 0.455 4.790 4.340 -0.008 0.000 0.287 58 R C 0.354 176.714 176.300 0.100 0.000 1.077 58 R CA 0.082 56.228 56.100 0.077 0.000 1.034 58 R CB 0.523 30.860 30.300 0.061 0.000 0.993 58 R HN 0.154 nan 8.270 nan 0.000 0.459 59 T N 2.314 116.915 114.554 0.078 0.000 2.916 59 T HA 0.147 4.492 4.350 -0.008 0.000 0.303 59 T C -0.102 174.659 174.700 0.102 0.000 1.025 59 T CA -0.065 62.087 62.100 0.086 0.000 1.142 59 T CB 0.655 69.556 68.868 0.055 0.000 0.947 59 T HN 0.152 nan 8.240 nan 0.000 0.544 60 V N 3.215 123.215 119.914 0.143 0.000 2.483 60 V HA 0.402 4.518 4.120 -0.008 0.000 0.297 60 V C 0.168 176.333 176.094 0.118 0.000 1.027 60 V CA -0.881 61.513 62.300 0.157 0.000 0.855 60 V CB 2.021 34.029 31.823 0.308 0.000 0.995 60 V HN 0.936 nan 8.190 nan 0.000 0.424 61 S N 4.513 120.247 115.700 0.056 0.000 2.523 61 S HA 0.404 4.870 4.470 -0.008 0.000 0.275 61 S C 0.905 175.519 174.600 0.023 0.000 1.281 61 S CA -0.545 57.670 58.200 0.025 0.000 1.050 61 S CB 0.623 63.818 63.200 -0.010 0.000 0.937 61 S HN 0.627 nan 8.310 nan 0.000 0.492 62 L N 4.225 125.476 121.223 0.046 0.000 2.610 62 L HA 0.064 4.400 4.340 -0.008 0.000 0.232 62 L C 2.028 178.935 176.870 0.062 0.000 1.149 62 L CA 0.505 55.422 54.840 0.127 0.000 0.872 62 L CB -0.389 41.726 42.059 0.093 0.000 0.992 62 L HN 0.733 nan 8.230 nan 0.000 0.447 63 E N 0.955 121.146 120.200 -0.016 0.000 2.267 63 E HA -0.238 4.107 4.350 -0.008 0.000 0.197 63 E C 2.009 178.511 176.600 -0.164 0.000 0.998 63 E CA 1.022 57.389 56.400 -0.056 0.000 0.830 63 E CB 0.019 29.693 29.700 -0.044 0.000 0.751 63 E HN 0.558 nan 8.360 nan 0.000 0.491 64 K N 0.150 120.394 120.400 -0.260 0.000 2.209 64 K HA -0.178 4.137 4.320 -0.008 0.000 0.204 64 K C 0.870 177.173 176.600 -0.496 0.000 1.048 64 K CA 1.340 57.386 56.287 -0.401 0.000 0.940 64 K CB -0.207 31.978 32.500 -0.525 0.000 0.729 64 K HN 0.209 nan 8.250 nan 0.000 0.451 65 Y N 1.630 121.772 120.300 -0.263 0.000 2.468 65 Y HA 0.235 4.781 4.550 -0.007 0.000 0.268 65 Y C 0.356 175.730 175.900 -0.877 0.000 1.177 65 Y CA -0.734 57.089 58.100 -0.461 0.000 1.265 65 Y CB 0.005 38.226 38.460 -0.400 0.000 1.103 65 Y HN -0.025 nan 8.280 nan 0.000 0.522 66 K N 0.770 120.826 120.400 -0.573 0.000 2.484 66 K HA 0.203 4.519 4.320 -0.008 0.000 0.280 66 K C 1.244 177.793 176.600 -0.085 0.000 1.013 66 K CA 1.210 57.315 56.287 -0.304 0.000 1.029 66 K CB -0.130 32.333 32.500 -0.061 0.000 0.902 66 K HN 0.544 nan 8.250 nan 0.000 0.481 67 G N 2.951 111.790 108.800 0.065 0.000 2.179 67 G HA2 -0.279 3.677 3.960 -0.008 0.000 0.260 67 G HA3 -0.279 3.677 3.960 -0.008 0.000 0.260 67 G C -0.375 174.606 174.900 0.134 0.000 0.977 67 G CA 0.606 45.770 45.100 0.108 0.000 0.641 67 G HN 0.592 nan 8.290 nan 0.000 0.533 68 K N -0.697 119.783 120.400 0.133 0.000 2.352 68 K HA 0.736 5.051 4.320 -0.008 0.000 0.240 68 K C -0.090 176.687 176.600 0.295 0.000 1.017 68 K CA -0.981 55.430 56.287 0.205 0.000 0.851 68 K CB 2.607 35.225 32.500 0.197 0.000 1.261 68 K HN 0.035 nan 8.250 nan 0.000 0.451 69 V N 1.305 121.405 119.914 0.311 0.000 2.567 69 V HA 0.327 4.443 4.120 -0.008 0.000 0.289 69 V C -0.468 175.772 176.094 0.242 0.000 1.049 69 V CA -0.416 62.092 62.300 0.347 0.000 0.969 69 V CB 1.465 33.543 31.823 0.424 0.000 0.995 69 V HN 0.705 nan 8.190 nan 0.000 0.471 70 S N 4.067 119.891 115.700 0.206 0.000 2.538 70 S HA 0.634 5.100 4.470 -0.008 0.000 0.288 70 S C -0.948 173.669 174.600 0.028 0.000 1.108 70 S CA -0.467 57.716 58.200 -0.029 0.000 0.971 70 S CB 1.737 65.001 63.200 0.106 0.000 1.041 70 S HN 0.574 nan 8.310 nan 0.000 0.483 71 L N 4.272 125.455 121.223 -0.067 0.000 2.277 71 L HA 0.576 4.911 4.340 -0.008 0.000 0.284 71 L C -1.085 175.804 176.870 0.032 0.000 1.028 71 L CA -0.337 54.567 54.840 0.106 0.000 0.835 71 L CB 0.795 43.005 42.059 0.252 0.000 1.215 71 L HN 0.465 nan 8.230 nan 0.000 0.425 72 V N 5.882 125.832 119.914 0.060 0.000 2.407 72 V HA 0.566 4.681 4.120 -0.008 0.000 0.278 72 V C -0.201 176.060 176.094 0.279 0.000 1.037 72 V CA -0.546 61.817 62.300 0.105 0.000 0.900 72 V CB 1.500 33.213 31.823 -0.184 0.000 0.983 72 V HN 0.491 nan 8.190 nan 0.000 0.459 73 V N 4.742 124.869 119.914 0.355 0.000 2.709 73 V HA 0.446 4.561 4.120 -0.008 0.000 0.308 73 V C -0.355 175.985 176.094 0.411 0.000 1.062 73 V CA -1.049 61.473 62.300 0.369 0.000 0.901 73 V CB 2.308 34.252 31.823 0.202 0.000 1.003 73 V HN 0.983 nan 8.190 nan 0.000 0.425 74 N N 4.173 123.074 118.700 0.336 0.000 2.422 74 N HA 0.423 5.158 4.740 -0.008 0.000 0.264 74 N C -0.438 174.879 175.510 -0.323 0.000 1.063 74 N CA -0.262 52.814 53.050 0.042 0.000 0.959 74 N CB 2.088 40.455 38.487 -0.199 0.000 1.087 74 N HN 0.604 nan 8.380 nan 0.000 0.483 75 V N -1.134 118.575 119.914 -0.342 0.000 3.096 75 V HA 1.040 5.155 4.120 -0.008 0.000 0.319 75 V C -0.169 175.611 176.094 -0.524 0.000 1.103 75 V CA -1.122 60.722 62.300 -0.760 0.000 1.016 75 V CB 1.109 32.809 31.823 -0.206 0.000 1.090 75 V HN 1.032 nan 8.190 nan 0.000 0.449 76 A N 0.704 123.263 122.820 -0.436 0.000 2.577 76 A HA 0.704 5.019 4.320 -0.008 0.000 0.297 76 A C 0.050 177.713 177.584 0.132 0.000 1.060 76 A CA 0.123 52.079 52.037 -0.134 0.000 0.697 76 A CB 1.400 20.265 19.000 -0.224 0.000 1.281 76 A HN 1.032 nan 8.150 nan 0.000 0.402 77 S N -0.011 115.649 115.700 -0.065 0.000 2.503 77 S HA 0.091 4.557 4.470 -0.008 0.000 0.215 77 S C 0.266 174.764 174.600 -0.170 0.000 1.003 77 S CA 0.882 58.874 58.200 -0.346 0.000 0.910 77 S CB 0.120 62.639 63.200 -1.135 0.000 0.790 77 S HN 0.718 nan 8.310 nan 0.000 0.514 78 D N 1.490 121.863 120.400 -0.045 0.000 3.010 78 D HA 0.307 4.942 4.640 -0.008 0.000 0.347 78 D C -0.578 175.788 176.300 0.110 0.000 1.340 78 D CA -0.419 53.597 54.000 0.026 0.000 0.858 78 D CB 0.184 40.972 40.800 -0.019 0.000 1.111 78 D HN 0.370 nan 8.370 nan 0.000 0.482 79 C N -0.680 118.738 119.300 0.196 0.000 3.236 79 C HA 0.487 4.942 4.460 -0.008 0.000 0.312 79 C C 1.753 176.919 174.990 0.293 0.000 1.374 79 C CA -0.615 58.566 59.018 0.273 0.000 1.455 79 C CB 1.459 29.389 27.740 0.316 0.000 1.834 79 C HN 0.374 nan 8.230 nan 0.000 0.460 80 Q N 0.171 120.152 119.800 0.301 0.000 2.152 80 Q HA -0.148 4.187 4.340 -0.008 0.000 0.206 80 Q C 1.432 177.553 176.000 0.201 0.000 0.985 80 Q CA 2.187 58.124 55.803 0.223 0.000 0.863 80 Q CB -0.147 28.707 28.738 0.194 0.000 0.904 80 Q HN 0.868 nan 8.270 nan 0.000 0.422 81 L N -0.090 121.288 121.223 0.257 0.000 2.554 81 L HA -0.032 4.304 4.340 -0.008 0.000 0.226 81 L C 2.087 178.926 176.870 -0.051 0.000 1.137 81 L CA 0.391 55.302 54.840 0.118 0.000 0.863 81 L CB -0.200 41.983 42.059 0.208 0.000 0.985 81 L HN 0.236 nan 8.230 nan 0.000 0.451 82 T N -0.456 114.207 114.554 0.183 0.000 2.652 82 T HA -0.263 4.083 4.350 -0.008 0.000 0.267 82 T C 1.485 176.270 174.700 0.142 0.000 1.039 82 T CA 2.063 64.323 62.100 0.266 0.000 1.153 82 T CB -0.174 68.984 68.868 0.482 0.000 0.863 82 T HN 0.378 nan 8.240 nan 0.000 0.428 83 D N 1.006 121.519 120.400 0.189 0.000 2.092 83 D HA -0.152 4.483 4.640 -0.008 0.000 0.193 83 D C 2.392 178.701 176.300 0.015 0.000 0.994 83 D CA 1.352 55.471 54.000 0.198 0.000 0.828 83 D CB -0.096 40.845 40.800 0.236 0.000 0.963 83 D HN 0.508 nan 8.370 nan 0.000 0.450 84 R N 0.061 120.536 120.500 -0.042 0.000 2.092 84 R HA -0.020 4.316 4.340 -0.008 0.000 0.231 84 R C 1.911 178.093 176.300 -0.197 0.000 1.119 84 R CA 1.215 57.265 56.100 -0.084 0.000 0.970 84 R CB -0.592 29.668 30.300 -0.067 0.000 0.864 84 R HN 0.196 nan 8.270 nan 0.000 0.440 85 N N 0.280 118.740 118.700 -0.399 0.000 2.171 85 N HA -0.120 4.616 4.740 -0.008 0.000 0.184 85 N C 1.608 176.864 175.510 -0.424 0.000 1.021 85 N CA 1.228 53.924 53.050 -0.589 0.000 0.854 85 N CB -0.210 37.430 38.487 -1.412 0.000 0.994 85 N HN 0.258 nan 8.380 nan 0.000 0.426 86 Y N 1.712 121.774 120.300 -0.397 0.000 2.224 86 Y HA -0.062 4.483 4.550 -0.008 0.000 0.289 86 Y C 2.417 178.169 175.900 -0.246 0.000 1.146 86 Y CA 0.795 58.680 58.100 -0.358 0.000 1.182 86 Y CB -0.227 37.666 38.460 -0.945 0.000 0.983 86 Y HN -0.001 nan 8.280 nan 0.000 0.524 87 L N -1.246 119.921 121.223 -0.093 0.000 2.017 87 L HA -0.200 4.135 4.340 -0.008 0.000 0.208 87 L C 2.665 179.560 176.870 0.043 0.000 1.073 87 L CA 1.469 56.336 54.840 0.046 0.000 0.745 87 L CB -1.061 41.040 42.059 0.070 0.000 0.894 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 G N -0.290 108.496 108.800 -0.023 0.000 2.408 88 G HA2 -0.156 3.800 3.960 -0.008 0.000 0.217 88 G HA3 -0.156 3.800 3.960 -0.008 0.000 0.217 88 G C 1.626 176.529 174.900 0.005 0.000 1.150 88 G CA 0.335 45.417 45.100 -0.029 0.000 0.776 88 G HN 0.210 nan 8.290 nan 0.000 0.542 89 L N 0.112 121.335 121.223 -0.000 0.000 2.083 89 L HA -0.029 4.306 4.340 -0.008 0.000 0.209 89 L C 2.779 179.798 176.870 0.249 0.000 1.083 89 L CA 1.382 56.240 54.840 0.029 0.000 0.752 89 L CB -0.307 41.666 42.059 -0.143 0.000 0.899 89 L HN 0.205 nan 8.230 nan 0.000 0.433 90 K N 0.607 121.223 120.400 0.359 0.000 2.057 90 K HA -0.273 4.042 4.320 -0.008 0.000 0.207 90 K C 2.056 178.818 176.600 0.270 0.000 1.049 90 K CA 1.891 58.415 56.287 0.395 0.000 0.931 90 K CB 0.014 32.684 32.500 0.283 0.000 0.714 90 K HN 0.264 nan 8.250 nan 0.000 0.440 91 E N 0.666 120.962 120.200 0.160 0.000 2.038 91 E HA -0.206 4.139 4.350 -0.008 0.000 0.195 91 E C 2.084 178.728 176.600 0.074 0.000 1.000 91 E CA 1.401 57.850 56.400 0.081 0.000 0.803 91 E CB -0.124 29.595 29.700 0.030 0.000 0.750 91 E HN 0.305 nan 8.360 nan 0.000 0.448 92 L N 0.306 121.601 121.223 0.120 0.000 1.989 92 L HA -0.242 4.094 4.340 -0.008 0.000 0.211 92 L C 2.906 179.969 176.870 0.322 0.000 1.071 92 L CA 1.785 56.732 54.840 0.177 0.000 0.749 92 L CB -0.838 41.332 42.059 0.185 0.000 0.890 92 L HN 0.417 nan 8.230 nan 0.000 0.431 93 H N 0.811 120.094 119.070 0.354 0.000 2.421 93 H HA -0.153 4.398 4.556 -0.009 0.000 0.298 93 H C 2.140 177.644 175.328 0.292 0.000 1.087 93 H CA 1.583 57.905 56.048 0.457 0.000 1.330 93 H CB 0.338 30.385 29.762 0.476 0.000 1.388 93 H HN 0.320 nan 8.280 nan 0.000 0.526 94 K N 0.295 120.821 120.400 0.211 0.000 2.103 94 K HA -0.118 4.197 4.320 -0.008 0.000 0.204 94 K C 2.222 178.779 176.600 -0.073 0.000 1.052 94 K CA 1.051 57.376 56.287 0.063 0.000 0.945 94 K CB 0.074 32.620 32.500 0.077 0.000 0.722 94 K HN 0.385 nan 8.250 nan 0.000 0.443 95 E N 0.032 120.120 120.200 -0.186 0.000 2.028 95 E HA -0.150 4.195 4.350 -0.008 0.000 0.191 95 E C 1.225 177.504 176.600 -0.535 0.000 0.988 95 E CA 1.269 57.370 56.400 -0.498 0.000 0.799 95 E CB 0.107 29.280 29.700 -0.879 0.000 0.755 95 E HN 0.208 nan 8.360 nan 0.000 0.447 96 F N -0.253 119.646 119.950 -0.085 0.000 2.678 96 F HA 0.313 4.834 4.527 -0.010 0.000 0.291 96 F C 1.289 177.138 175.800 0.081 0.000 1.123 96 F CA 0.316 58.257 58.000 -0.099 0.000 1.395 96 F CB 0.199 38.912 39.000 -0.478 0.000 1.121 96 F HN -0.011 nan 8.300 nan 0.000 0.592 97 G N 0.366 109.301 108.800 0.224 0.000 2.557 97 G HA2 0.430 4.385 3.960 -0.008 0.000 0.302 97 G HA3 0.430 4.385 3.960 -0.008 0.000 0.302 97 G C -1.846 173.004 174.900 -0.083 0.000 1.311 97 G CA -0.809 44.318 45.100 0.046 0.000 1.030 97 G HN -0.057 nan 8.290 nan 0.000 0.509 98 P HA 0.203 nan 4.420 nan 0.000 0.275 98 P C 1.071 178.393 177.300 0.036 0.000 1.310 98 P CA 0.091 63.160 63.100 -0.052 0.000 0.904 98 P CB 1.203 32.926 31.700 0.039 0.000 1.381 99 S N -0.438 115.227 115.700 -0.057 0.000 2.406 99 S HA -0.014 4.451 4.470 -0.008 0.000 0.224 99 S C 1.371 175.938 174.600 -0.055 0.000 1.030 99 S CA 0.906 59.022 58.200 -0.139 0.000 0.958 99 S CB -0.613 62.359 63.200 -0.380 0.000 0.811 99 S HN 0.462 nan 8.310 nan 0.000 0.489 100 H N -1.837 117.339 119.070 0.177 0.000 2.740 100 H HA 0.411 4.962 4.556 -0.008 0.000 0.265 100 H C -0.335 175.167 175.328 0.290 0.000 0.978 100 H CA -0.177 55.990 56.048 0.197 0.000 1.198 100 H CB 0.707 30.575 29.762 0.176 0.000 1.467 100 H HN 0.301 nan 8.280 nan 0.000 0.511 101 F N 0.495 120.566 119.950 0.203 0.000 2.619 101 F HA 0.577 5.099 4.527 -0.008 0.000 0.308 101 F C -1.419 174.484 175.800 0.172 0.000 1.097 101 F CA -0.756 57.350 58.000 0.176 0.000 0.953 101 F CB 2.136 41.238 39.000 0.170 0.000 1.287 101 F HN -0.206 nan 8.300 nan 0.000 0.446 102 S N 3.055 118.224 115.700 -0.884 0.000 2.541 102 S HA 0.692 5.157 4.470 -0.008 0.000 0.271 102 S C -1.812 172.250 174.600 -0.896 0.000 1.133 102 S CA -0.601 57.279 58.200 -0.533 0.000 0.876 102 S CB 1.580 64.683 63.200 -0.161 0.000 1.105 102 S HN 0.620 nan 8.310 nan 0.000 0.470 103 V N 4.881 124.573 119.914 -0.371 0.000 2.555 103 V HA 0.354 4.469 4.120 -0.008 0.000 0.286 103 V C -0.323 175.592 176.094 -0.297 0.000 1.044 103 V CA 0.005 62.043 62.300 -0.437 0.000 1.026 103 V CB 0.674 32.008 31.823 -0.815 0.000 0.981 103 V HN 0.681 nan 8.190 nan 0.000 0.480 104 L N 5.198 126.339 121.223 -0.137 0.000 2.316 104 L HA 0.703 5.038 4.340 -0.008 0.000 0.280 104 L C 0.157 177.134 176.870 0.178 0.000 1.006 104 L CA -0.444 54.474 54.840 0.130 0.000 0.836 104 L CB 1.473 43.670 42.059 0.230 0.000 1.221 104 L HN 0.680 nan 8.230 nan 0.000 0.418 105 A N 3.794 126.719 122.820 0.174 0.000 2.260 105 A HA 0.750 5.065 4.320 -0.008 0.000 0.314 105 A C -0.992 176.686 177.584 0.155 0.000 1.257 105 A CA -0.210 51.941 52.037 0.191 0.000 0.871 105 A CB 0.136 19.298 19.000 0.270 0.000 1.166 105 A HN 0.533 nan 8.150 nan 0.000 0.522 106 F N 4.091 124.236 119.950 0.324 0.000 2.347 106 F HA 0.394 4.915 4.527 -0.009 0.000 0.366 106 F C -2.189 173.676 175.800 0.107 0.000 1.107 106 F CA -2.148 56.018 58.000 0.276 0.000 1.058 106 F CB 1.883 41.056 39.000 0.288 0.000 1.236 106 F HN 0.358 nan 8.300 nan 0.000 0.456 107 P HA 0.124 nan 4.420 nan 0.000 0.271 107 P C -0.858 176.471 177.300 0.048 0.000 1.218 107 P CA -0.250 62.901 63.100 0.085 0.000 0.780 107 P CB 0.933 32.669 31.700 0.061 0.000 0.901 108 C N 3.168 122.450 119.300 -0.031 0.000 2.931 108 C HA 0.383 4.839 4.460 -0.008 0.000 0.370 108 C C 0.506 175.453 174.990 -0.071 0.000 1.071 108 C CA -0.366 58.625 59.018 -0.046 0.000 1.266 108 C CB 0.401 28.117 27.740 -0.040 0.000 1.691 108 C HN 0.580 nan 8.230 nan 0.000 0.511 109 N N 1.941 120.580 118.700 -0.102 0.000 2.279 109 N HA 0.198 4.934 4.740 -0.008 0.000 0.226 109 N C 0.919 176.311 175.510 -0.198 0.000 1.126 109 N CA 0.228 53.204 53.050 -0.125 0.000 0.846 109 N CB 0.202 38.633 38.487 -0.094 0.000 1.050 109 N HN 0.833 nan 8.380 nan 0.000 0.502 110 Q N -0.742 118.857 119.800 -0.334 0.000 2.280 110 Q HA 0.191 4.526 4.340 -0.008 0.000 0.201 110 Q C -0.826 174.697 176.000 -0.796 0.000 0.890 110 Q CA 0.199 55.656 55.803 -0.576 0.000 0.947 110 Q CB 0.451 28.729 28.738 -0.767 0.000 1.081 110 Q HN 0.251 nan 8.270 nan 0.000 0.502 111 F N 0.196 119.974 119.950 -0.287 0.000 2.552 111 F HA 0.374 4.897 4.527 -0.006 0.000 0.369 111 F C 0.829 176.247 175.800 -0.637 0.000 1.112 111 F CA -0.803 56.924 58.000 -0.456 0.000 1.129 111 F CB 1.436 40.010 39.000 -0.710 0.000 1.360 111 F HN 0.064 nan 8.300 nan 0.000 0.473 112 G N 1.481 110.271 108.800 -0.016 0.000 2.225 112 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.267 112 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.267 112 G C 0.323 175.232 174.900 0.016 0.000 1.024 112 G CA 0.409 45.594 45.100 0.141 0.000 0.784 112 G HN 0.776 nan 8.290 nan 0.000 0.507 113 E N -1.631 118.531 120.200 -0.063 0.000 2.228 113 E HA -0.218 4.128 4.350 -0.008 0.000 0.213 113 E C 1.032 177.597 176.600 -0.059 0.000 1.282 113 E CA 0.547 56.908 56.400 -0.064 0.000 0.707 113 E CB -1.515 28.168 29.700 -0.028 0.000 1.150 113 E HN 0.539 nan 8.360 nan 0.000 0.362 114 S N 0.046 115.683 115.700 -0.104 0.000 2.605 114 S HA 0.039 4.504 4.470 -0.008 0.000 0.217 114 S C 0.565 175.108 174.600 -0.095 0.000 0.958 114 S CA 0.100 58.247 58.200 -0.089 0.000 0.919 114 S CB 0.225 63.337 63.200 -0.147 0.000 0.780 114 S HN 0.324 nan 8.310 nan 0.000 0.507 115 E N 1.590 121.731 120.200 -0.098 0.000 3.666 115 E HA 0.229 4.574 4.350 -0.008 0.000 0.230 115 E C -2.098 174.452 176.600 -0.083 0.000 1.235 115 E CA -1.711 54.629 56.400 -0.101 0.000 1.096 115 E CB 0.732 30.375 29.700 -0.094 0.000 1.287 115 E HN 0.033 nan 8.360 nan 0.000 0.406 116 P HA -0.061 nan 4.420 nan 0.000 0.222 116 P C 0.034 177.303 177.300 -0.052 0.000 1.153 116 P CA 0.368 63.436 63.100 -0.055 0.000 0.798 116 P CB 0.436 32.111 31.700 -0.041 0.000 0.796 117 R N 0.591 121.052 120.500 -0.065 0.000 2.615 117 R HA 0.318 4.653 4.340 -0.008 0.000 0.270 117 R C -2.131 174.135 176.300 -0.056 0.000 1.081 117 R CA -1.871 54.197 56.100 -0.053 0.000 1.154 117 R CB -0.867 29.399 30.300 -0.057 0.000 1.063 117 R HN 0.061 nan 8.270 nan 0.000 0.519 118 P HA 0.016 nan 4.420 nan 0.000 0.269 118 P C 0.093 177.335 177.300 -0.096 0.000 1.215 118 P CA 0.198 63.263 63.100 -0.058 0.000 0.780 118 P CB 0.655 32.339 31.700 -0.027 0.000 0.898 119 S N 1.453 117.037 115.700 -0.193 0.000 2.380 119 S HA -0.228 4.237 4.470 -0.008 0.000 0.229 119 S C 1.520 176.052 174.600 -0.113 0.000 1.043 119 S CA 1.531 59.582 58.200 -0.249 0.000 1.038 119 S CB -0.503 62.318 63.200 -0.631 0.000 0.872 119 S HN 0.526 nan 8.310 nan 0.000 0.456 120 K N 0.807 121.164 120.400 -0.071 0.000 2.097 120 K HA -0.112 4.204 4.320 -0.008 0.000 0.206 120 K C 2.158 178.752 176.600 -0.009 0.000 1.049 120 K CA 1.348 57.620 56.287 -0.025 0.000 0.933 120 K CB -0.134 32.362 32.500 -0.006 0.000 0.717 120 K HN 0.472 nan 8.250 nan 0.000 0.442 121 E N 0.319 120.515 120.200 -0.008 0.000 2.107 121 E HA -0.115 4.230 4.350 -0.008 0.000 0.191 121 E C 2.025 178.653 176.600 0.048 0.000 0.982 121 E CA 0.803 57.214 56.400 0.019 0.000 0.809 121 E CB 0.072 29.778 29.700 0.011 0.000 0.756 121 E HN 0.020 nan 8.360 nan 0.000 0.459 122 V N 1.776 121.697 119.914 0.012 0.000 2.287 122 V HA -0.309 3.806 4.120 -0.008 0.000 0.248 122 V C 2.417 178.580 176.094 0.115 0.000 1.053 122 V CA 2.209 64.529 62.300 0.034 0.000 1.027 122 V CB -0.518 31.302 31.823 -0.004 0.000 0.646 122 V HN 0.313 nan 8.190 nan 0.000 0.447 123 E N 0.109 120.344 120.200 0.058 0.000 2.051 123 E HA -0.218 4.128 4.350 -0.008 0.000 0.192 123 E C 2.363 178.982 176.600 0.032 0.000 0.991 123 E CA 1.656 58.080 56.400 0.040 0.000 0.799 123 E CB -0.122 29.573 29.700 -0.008 0.000 0.748 123 E HN 0.590 nan 8.360 nan 0.000 0.449 124 S N 0.371 116.092 115.700 0.034 0.000 2.365 124 S HA -0.201 4.264 4.470 -0.008 0.000 0.225 124 S C 1.530 176.145 174.600 0.026 0.000 1.039 124 S CA 1.429 59.639 58.200 0.017 0.000 1.033 124 S CB -0.606 62.608 63.200 0.024 0.000 0.887 124 S HN 0.455 nan 8.310 nan 0.000 0.447 125 F N 2.516 122.426 119.950 -0.066 0.000 2.063 125 F HA -0.266 4.256 4.527 -0.009 0.000 0.298 125 F C 2.318 178.048 175.800 -0.116 0.000 1.109 125 F CA 1.551 59.504 58.000 -0.078 0.000 1.212 125 F CB -0.733 38.238 39.000 -0.048 0.000 0.973 125 F HN 0.185 nan 8.300 nan 0.000 0.480 126 A N 1.045 123.897 122.820 0.053 0.000 1.902 126 A HA -0.154 4.162 4.320 -0.008 0.000 0.217 126 A C 2.326 179.801 177.584 -0.181 0.000 1.181 126 A CA 1.615 53.549 52.037 -0.171 0.000 0.623 126 A CB -0.656 18.285 19.000 -0.099 0.000 0.818 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 R N -0.196 120.220 120.500 -0.142 0.000 2.066 127 R HA -0.105 4.230 4.340 -0.008 0.000 0.232 127 R C 2.295 178.494 176.300 -0.169 0.000 1.131 127 R CA 1.551 57.565 56.100 -0.143 0.000 0.955 127 R CB -0.610 29.624 30.300 -0.110 0.000 0.851 127 R HN 0.666 nan 8.270 nan 0.000 0.432 128 K N 1.221 121.505 120.400 -0.192 0.000 2.026 128 K HA -0.113 4.202 4.320 -0.008 0.000 0.208 128 K C 1.475 177.881 176.600 -0.324 0.000 1.048 128 K CA 1.795 57.954 56.287 -0.214 0.000 0.929 128 K CB -0.024 32.369 32.500 -0.179 0.000 0.713 128 K HN 0.215 nan 8.250 nan 0.000 0.439 129 N N -1.550 116.837 118.700 -0.521 0.000 2.416 129 N HA -0.046 4.689 4.740 -0.008 0.000 0.177 129 N C 0.602 175.530 175.510 -0.971 0.000 1.036 129 N CA 0.645 53.205 53.050 -0.818 0.000 0.901 129 N CB 0.263 38.001 38.487 -1.249 0.000 0.976 129 N HN 0.181 nan 8.380 nan 0.000 0.444 130 Y N -1.280 118.844 120.300 -0.293 0.000 2.423 130 Y HA 0.326 4.871 4.550 -0.008 0.000 0.257 130 Y C 1.521 177.347 175.900 -0.124 0.000 1.087 130 Y CA -0.052 57.941 58.100 -0.177 0.000 1.258 130 Y CB 0.740 39.113 38.460 -0.146 0.000 1.237 130 Y HN -0.043 nan 8.280 nan 0.000 0.517 131 G N 1.409 110.176 108.800 -0.055 0.000 2.179 131 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.257 131 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.257 131 G C 0.219 175.082 174.900 -0.061 0.000 1.010 131 G CA 0.252 45.318 45.100 -0.056 0.000 0.736 131 G HN 0.462 nan 8.290 nan 0.000 0.513 132 V N -1.542 118.299 119.914 -0.122 0.000 2.843 132 V HA 0.727 4.842 4.120 -0.008 0.000 0.305 132 V C 1.229 177.110 176.094 -0.355 0.000 1.065 132 V CA 1.061 63.170 62.300 -0.318 0.000 1.116 132 V CB 1.303 32.677 31.823 -0.748 0.000 0.968 132 V HN 1.029 nan 8.190 nan 0.000 0.487 133 T N 0.420 114.792 114.554 -0.304 0.000 3.040 133 T HA 0.322 4.668 4.350 -0.008 0.000 0.266 133 T C 0.262 174.840 174.700 -0.203 0.000 1.005 133 T CA -0.102 61.902 62.100 -0.160 0.000 0.906 133 T CB -0.464 68.432 68.868 0.047 0.000 1.082 133 T HN 0.852 nan 8.240 nan 0.000 0.531 134 F N 1.537 121.288 119.950 -0.332 0.000 2.406 134 F HA 0.719 5.241 4.527 -0.008 0.000 0.327 134 F C -2.852 172.803 175.800 -0.242 0.000 1.153 134 F CA -3.767 53.921 58.000 -0.519 0.000 1.218 134 F CB -0.936 37.561 39.000 -0.838 0.000 1.215 134 F HN -0.224 nan 8.300 nan 0.000 0.570 135 P HA 0.255 nan 4.420 nan 0.000 0.267 135 P C -0.669 176.495 177.300 -0.227 0.000 1.205 135 P CA 0.228 63.201 63.100 -0.212 0.000 0.765 135 P CB 0.579 32.071 31.700 -0.346 0.000 0.828 136 I N 3.911 124.292 120.570 -0.315 0.000 2.362 136 I HA 0.320 4.485 4.170 -0.008 0.000 0.289 136 I C 0.225 176.128 176.117 -0.358 0.000 0.994 136 I CA -0.625 60.573 61.300 -0.170 0.000 1.158 136 I CB 0.578 38.588 38.000 0.017 0.000 1.315 136 I HN 0.179 nan 8.210 nan 0.000 0.451 137 F N 3.633 123.498 119.950 -0.142 0.000 2.364 137 F HA 0.342 4.864 4.527 -0.009 0.000 0.316 137 F C 1.141 176.962 175.800 0.035 0.000 1.133 137 F CA -0.350 57.577 58.000 -0.122 0.000 1.051 137 F CB 0.330 39.042 39.000 -0.480 0.000 1.342 137 F HN 0.378 nan 8.300 nan 0.000 0.507 138 H N 1.682 120.906 119.070 0.257 0.000 2.871 138 H HA 0.014 4.565 4.556 -0.008 0.000 0.355 138 H C 0.051 175.510 175.328 0.219 0.000 1.092 138 H CA 0.079 56.242 56.048 0.191 0.000 1.420 138 H CB 0.624 30.491 29.762 0.174 0.000 1.400 138 H HN 0.449 nan 8.280 nan 0.000 0.604 139 K N 4.334 124.769 120.400 0.058 0.000 2.524 139 K HA 0.023 4.338 4.320 -0.008 0.000 0.279 139 K C 0.082 176.873 176.600 0.318 0.000 0.993 139 K CA 0.187 56.565 56.287 0.152 0.000 1.030 139 K CB 0.086 32.583 32.500 -0.004 0.000 0.891 139 K HN 0.547 nan 8.250 nan 0.000 0.488 140 I N -0.239 120.448 120.570 0.196 0.000 3.108 140 I HA 0.467 4.633 4.170 -0.008 0.000 0.312 140 I C -0.886 175.228 176.117 -0.006 0.000 1.095 140 I CA -1.283 60.087 61.300 0.116 0.000 1.000 140 I CB 1.920 39.979 38.000 0.099 0.000 1.229 140 I HN 0.359 nan 8.210 nan 0.000 0.454 141 K N 2.070 122.442 120.400 -0.045 0.000 2.118 141 K HA 0.534 4.850 4.320 -0.008 0.000 0.267 141 K C -0.102 176.403 176.600 -0.159 0.000 0.991 141 K CA -0.426 55.795 56.287 -0.110 0.000 0.916 141 K CB 2.540 34.985 32.500 -0.093 0.000 1.041 141 K HN 0.624 nan 8.250 nan 0.000 0.455 142 I N 1.365 121.808 120.570 -0.212 0.000 3.673 142 I HA 0.029 4.194 4.170 -0.008 0.000 0.281 142 I C 0.328 176.343 176.117 -0.169 0.000 1.182 142 I CA 0.001 61.158 61.300 -0.237 0.000 1.391 142 I CB 0.411 38.195 38.000 -0.360 0.000 1.383 142 I HN 0.317 nan 8.210 nan 0.000 0.456 143 L N 1.173 122.274 121.223 -0.203 0.000 2.439 143 L HA 0.560 4.895 4.340 -0.008 0.000 0.261 143 L C 0.670 177.455 176.870 -0.142 0.000 1.153 143 L CA -0.080 54.656 54.840 -0.175 0.000 0.808 143 L CB 0.149 42.060 42.059 -0.246 0.000 1.126 143 L HN 0.380 nan 8.230 nan 0.000 0.460 144 G N 0.736 109.471 108.800 -0.108 0.000 2.757 144 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.638 144 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.638 144 G C 0.515 175.375 174.900 -0.067 0.000 1.344 144 G CA -0.115 44.933 45.100 -0.085 0.000 0.855 144 G HN 0.874 nan 8.290 nan 0.000 0.537 145 S N -1.044 114.624 115.700 -0.054 0.000 2.440 145 S HA -0.034 4.431 4.470 -0.008 0.000 0.238 145 S C 1.380 175.957 174.600 -0.038 0.000 1.010 145 S CA 2.152 60.328 58.200 -0.040 0.000 0.972 145 S CB 0.077 63.258 63.200 -0.032 0.000 0.774 145 S HN 0.689 nan 8.310 nan 0.000 0.501 146 E N 1.446 121.618 120.200 -0.046 0.000 2.496 146 E HA 0.371 4.716 4.350 -0.008 0.000 0.200 146 E C 0.659 177.228 176.600 -0.053 0.000 1.016 146 E CA -0.200 56.175 56.400 -0.042 0.000 0.962 146 E CB 0.173 29.850 29.700 -0.038 0.000 1.071 146 E HN 0.587 nan 8.360 nan 0.000 0.457 147 G N 1.173 109.935 108.800 -0.064 0.000 2.265 147 G HA2 -0.080 3.876 3.960 -0.008 0.000 0.240 147 G HA3 -0.080 3.876 3.960 -0.008 0.000 0.240 147 G C 0.000 174.860 174.900 -0.067 0.000 1.270 147 G CA -0.241 44.813 45.100 -0.077 0.000 0.901 147 G HN 0.150 nan 8.290 nan 0.000 0.507 148 E N 3.166 123.318 120.200 -0.079 0.000 2.493 148 E HA 0.103 4.448 4.350 -0.008 0.000 0.255 148 E C -1.246 175.274 176.600 -0.134 0.000 0.999 148 E CA -1.171 55.177 56.400 -0.087 0.000 0.934 148 E CB 0.924 30.567 29.700 -0.096 0.000 0.940 148 E HN 0.179 nan 8.360 nan 0.000 0.473 149 P HA -0.260 nan 4.420 nan 0.000 0.216 149 P C 0.732 177.623 177.300 -0.681 0.000 1.153 149 P CA 2.158 65.144 63.100 -0.189 0.000 0.858 149 P CB 0.085 31.819 31.700 0.057 0.000 0.789 150 A N -1.648 120.565 122.820 -1.011 0.000 1.908 150 A HA -0.226 4.089 4.320 -0.008 0.000 0.218 150 A C 2.125 179.382 177.584 -0.546 0.000 1.181 150 A CA 1.634 52.859 52.037 -1.354 0.000 0.627 150 A CB -1.770 16.688 19.000 -0.904 0.000 0.818 150 A HN 0.133 nan 8.150 nan 0.000 0.445 151 F N -0.050 119.605 119.950 -0.493 0.000 2.293 151 F HA -0.015 4.507 4.527 -0.009 0.000 0.297 151 F C 2.349 177.953 175.800 -0.326 0.000 1.089 151 F CA 1.002 58.762 58.000 -0.401 0.000 1.377 151 F CB 0.027 38.766 39.000 -0.434 0.000 1.051 151 F HN 0.042 nan 8.300 nan 0.000 0.511 152 R N -0.359 120.104 120.500 -0.062 0.000 2.127 152 R HA -0.213 4.122 4.340 -0.008 0.000 0.238 152 R C 2.138 178.371 176.300 -0.112 0.000 1.134 152 R CA 1.201 57.255 56.100 -0.077 0.000 0.975 152 R CB -1.768 28.497 30.300 -0.057 0.000 0.865 152 R HN 0.393 nan 8.270 nan 0.000 0.447 153 F N 1.452 121.249 119.950 -0.254 0.000 2.126 153 F HA -0.183 4.340 4.527 -0.008 0.000 0.299 153 F C 1.953 177.622 175.800 -0.218 0.000 1.096 153 F CA 1.417 59.327 58.000 -0.150 0.000 1.255 153 F CB -0.227 38.735 39.000 -0.064 0.000 0.997 153 F HN -0.107 nan 8.300 nan 0.000 0.479 154 L N -0.671 120.350 121.223 -0.337 0.000 2.046 154 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 154 L C 2.369 178.878 176.870 -0.601 0.000 1.077 154 L CA 0.961 55.409 54.840 -0.653 0.000 0.747 154 L CB -0.975 40.330 42.059 -1.257 0.000 0.896 154 L HN 0.041 nan 8.230 nan 0.000 0.432 155 V N -0.170 119.461 119.914 -0.473 0.000 2.261 155 V HA -0.291 3.824 4.120 -0.008 0.000 0.246 155 V C 2.198 178.150 176.094 -0.236 0.000 1.047 155 V CA 1.980 64.111 62.300 -0.282 0.000 1.015 155 V CB -0.545 31.175 31.823 -0.171 0.000 0.642 155 V HN 0.415 nan 8.190 nan 0.000 0.446 156 D N 0.256 120.508 120.400 -0.246 0.000 2.116 156 D HA -0.151 4.484 4.640 -0.008 0.000 0.193 156 D C 2.444 178.587 176.300 -0.263 0.000 0.998 156 D CA 1.936 55.802 54.000 -0.224 0.000 0.836 156 D CB -0.348 40.324 40.800 -0.212 0.000 0.951 156 D HN 0.401 nan 8.370 nan 0.000 0.449 157 S N 0.201 115.656 115.700 -0.408 0.000 2.356 157 S HA -0.133 4.333 4.470 -0.008 0.000 0.223 157 S C 2.110 176.600 174.600 -0.183 0.000 1.032 157 S CA 1.556 59.536 58.200 -0.366 0.000 1.005 157 S CB -0.230 62.629 63.200 -0.569 0.000 0.867 157 S HN 0.411 nan 8.310 nan 0.000 0.449 158 S N 0.765 116.383 115.700 -0.137 0.000 2.496 158 S HA 0.062 4.527 4.470 -0.008 0.000 0.224 158 S C 0.564 175.121 174.600 -0.072 0.000 0.996 158 S CA 0.252 58.442 58.200 -0.017 0.000 0.927 158 S CB -0.307 62.947 63.200 0.091 0.000 0.774 158 S HN 0.359 nan 8.310 nan 0.000 0.524 159 K N 0.277 120.607 120.400 -0.117 0.000 3.088 159 K HA -0.127 4.188 4.320 -0.008 0.000 0.273 159 K C -0.895 175.614 176.600 -0.152 0.000 1.111 159 K CA 1.003 57.223 56.287 -0.112 0.000 0.803 159 K CB -2.049 30.413 32.500 -0.064 0.000 1.226 159 K HN 0.487 nan 8.250 nan 0.000 0.485 160 K N 1.225 121.490 120.400 -0.225 0.000 2.579 160 K HA 0.229 4.544 4.320 -0.008 0.000 0.250 160 K C -0.377 176.055 176.600 -0.279 0.000 0.952 160 K CA -0.386 55.711 56.287 -0.317 0.000 0.857 160 K CB 2.077 34.164 32.500 -0.688 0.000 1.123 160 K HN 0.216 nan 8.250 nan 0.000 0.433 161 E N 4.122 124.138 120.200 -0.307 0.000 2.283 161 E HA 0.257 4.603 4.350 -0.008 0.000 0.278 161 E C -2.330 173.868 176.600 -0.671 0.000 1.027 161 E CA -2.000 54.216 56.400 -0.307 0.000 0.843 161 E CB 0.971 30.557 29.700 -0.190 0.000 1.062 161 E HN 0.089 nan 8.360 nan 0.000 0.401 162 P HA -0.012 nan 4.420 nan 0.000 0.266 162 P C -0.259 176.538 177.300 -0.840 0.000 1.195 162 P CA 0.075 62.307 63.100 -1.446 0.000 0.768 162 P CB 0.548 31.761 31.700 -0.813 0.000 0.838 163 R N 1.199 121.228 120.500 -0.785 0.000 2.437 163 R HA 0.243 4.578 4.340 -0.008 0.000 0.257 163 R C -0.017 176.519 176.300 0.393 0.000 0.927 163 R CA 0.223 56.374 56.100 0.086 0.000 1.078 163 R CB 0.594 31.032 30.300 0.230 0.000 1.161 163 R HN 0.648 nan 8.270 nan 0.000 0.529 164 W N 0.539 121.638 121.300 -0.335 0.000 2.826 164 W HA 0.249 4.906 4.660 -0.006 0.000 0.410 164 W C -1.328 174.746 176.519 -0.742 0.000 1.128 164 W CA -0.629 56.529 57.345 -0.311 0.000 1.176 164 W CB 0.856 30.404 29.460 0.146 0.000 1.475 164 W HN -0.235 nan 8.180 nan 0.000 0.588 165 N N 1.528 119.685 118.700 -0.906 0.000 2.441 165 N HA 0.124 4.859 4.740 -0.008 0.000 0.251 165 N C -0.434 175.077 175.510 0.002 0.000 1.242 165 N CA 1.002 53.686 53.050 -0.609 0.000 0.898 165 N CB 0.026 38.123 38.487 -0.650 0.000 1.100 165 N HN 0.413 nan 8.380 nan 0.000 0.443 166 F N -2.707 117.254 119.950 0.019 0.000 2.999 166 F HA -0.189 4.336 4.527 -0.004 0.000 0.291 166 F C -0.152 175.745 175.800 0.161 0.000 0.824 166 F CA -0.065 57.986 58.000 0.085 0.000 1.255 166 F CB -2.190 36.826 39.000 0.027 0.000 1.333 166 F HN 0.478 nan 8.300 nan 0.000 0.502 167 W N 1.950 123.319 121.300 0.116 0.000 2.137 167 W HA 0.499 5.159 4.660 -0.000 0.000 0.344 167 W C 0.502 177.129 176.519 0.180 0.000 1.286 167 W CA -0.122 57.301 57.345 0.131 0.000 1.240 167 W CB 0.467 29.998 29.460 0.119 0.000 1.141 167 W HN -0.123 nan 8.180 nan 0.000 0.579 168 K N 2.603 123.142 120.400 0.231 0.000 2.443 168 K HA 0.415 4.731 4.320 -0.008 0.000 0.252 168 K C -1.803 174.839 176.600 0.069 0.000 0.933 168 K CA -1.047 55.385 56.287 0.242 0.000 0.792 168 K CB 2.103 34.749 32.500 0.243 0.000 1.185 168 K HN 0.291 nan 8.250 nan 0.000 0.425 169 Y N 1.768 122.228 120.300 0.268 0.000 2.338 169 Y HA 0.296 4.843 4.550 -0.005 0.000 0.333 169 Y C -0.594 175.380 175.900 0.124 0.000 0.968 169 Y CA -1.079 57.111 58.100 0.151 0.000 1.123 169 Y CB 1.524 39.920 38.460 -0.106 0.000 1.165 169 Y HN 0.404 nan 8.280 nan 0.000 0.452 170 L N 5.155 126.565 121.223 0.312 0.000 2.278 170 L HA 0.556 4.892 4.340 -0.008 0.000 0.287 170 L C -0.939 176.006 176.870 0.125 0.000 1.072 170 L CA -0.321 54.680 54.840 0.269 0.000 0.819 170 L CB 0.461 42.759 42.059 0.398 0.000 1.176 170 L HN 0.422 nan 8.230 nan 0.000 0.435 171 V N 5.721 125.678 119.914 0.071 0.000 2.398 171 V HA 0.413 4.528 4.120 -0.008 0.000 0.286 171 V C 0.109 176.274 176.094 0.119 0.000 1.026 171 V CA -0.923 61.383 62.300 0.010 0.000 0.868 171 V CB 1.281 33.002 31.823 -0.171 0.000 0.982 171 V HN 0.937 nan 8.190 nan 0.000 0.443 172 N N 6.291 125.059 118.700 0.113 0.000 2.347 172 N HA 0.299 5.034 4.740 -0.008 0.000 0.253 172 N C -2.119 173.549 175.510 0.263 0.000 1.274 172 N CA -2.068 51.080 53.050 0.164 0.000 0.941 172 N CB -0.035 38.521 38.487 0.116 0.000 1.200 172 N HN 0.164 nan 8.380 nan 0.000 0.514 173 P HA -0.091 nan 4.420 nan 0.000 0.219 173 P C 0.161 177.672 177.300 0.352 0.000 1.146 173 P CA 1.418 64.708 63.100 0.317 0.000 0.808 173 P CB 0.128 31.942 31.700 0.190 0.000 0.779 174 E N -1.572 118.770 120.200 0.237 0.000 2.502 174 E HA 0.204 4.549 4.350 -0.008 0.000 0.194 174 E C 1.446 178.141 176.600 0.158 0.000 1.062 174 E CA 0.676 57.191 56.400 0.190 0.000 0.867 174 E CB -0.929 28.845 29.700 0.123 0.000 0.888 174 E HN 0.153 nan 8.360 nan 0.000 0.510 175 G N 0.361 109.206 108.800 0.075 0.000 2.143 175 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.249 175 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.249 175 G C -0.110 174.787 174.900 -0.005 0.000 0.981 175 G CA -0.129 44.819 45.100 -0.253 0.000 0.665 175 G HN 0.117 nan 8.290 nan 0.000 0.528 176 Q N -0.033 119.816 119.800 0.081 0.000 2.245 176 Q HA 0.599 4.935 4.340 -0.008 0.000 0.256 176 Q C 0.347 176.403 176.000 0.092 0.000 0.942 176 Q CA -0.773 55.120 55.803 0.151 0.000 0.896 176 Q CB 2.199 31.000 28.738 0.104 0.000 1.272 176 Q HN 0.229 nan 8.270 nan 0.000 0.442 177 V N 2.883 122.841 119.914 0.074 0.000 2.508 177 V HA 0.048 4.163 4.120 -0.008 0.000 0.281 177 V C 1.303 177.412 176.094 0.025 0.000 1.041 177 V CA 0.075 62.394 62.300 0.033 0.000 1.016 177 V CB 0.787 32.613 31.823 0.005 0.000 0.984 177 V HN 0.757 nan 8.190 nan 0.000 0.478 178 V N 2.006 121.934 119.914 0.023 0.000 3.455 178 V HA 0.473 4.588 4.120 -0.008 0.000 0.250 178 V C 0.461 176.500 176.094 -0.091 0.000 1.230 178 V CA 0.547 62.840 62.300 -0.011 0.000 1.105 178 V CB -0.002 31.827 31.823 0.011 0.000 0.850 178 V HN 0.739 nan 8.190 nan 0.000 0.461 179 K N 0.041 120.350 120.400 -0.152 0.000 2.579 179 K HA 0.607 4.922 4.320 -0.008 0.000 0.284 179 K C -1.761 174.535 176.600 -0.507 0.000 0.990 179 K CA -0.646 55.352 56.287 -0.482 0.000 0.880 179 K CB 2.535 34.559 32.500 -0.792 0.000 1.488 179 K HN 0.318 nan 8.250 nan 0.000 0.425 180 F N -1.201 118.254 119.950 -0.826 0.000 2.629 180 F HA 0.789 5.312 4.527 -0.008 0.000 0.316 180 F C -1.703 173.567 175.800 -0.884 0.000 1.081 180 F CA -0.789 56.791 58.000 -0.701 0.000 0.954 180 F CB 1.349 40.037 39.000 -0.519 0.000 1.337 180 F HN 0.290 nan 8.300 nan 0.000 0.474 181 W N 1.779 122.988 121.300 -0.151 0.000 3.022 181 W HA 0.522 5.175 4.660 -0.010 0.000 0.335 181 W C -0.576 175.720 176.519 -0.371 0.000 1.133 181 W CA -0.947 56.237 57.345 -0.268 0.000 1.219 181 W CB 2.397 31.719 29.460 -0.230 0.000 1.409 181 W HN 0.500 nan 8.180 nan 0.000 0.507 182 R N 1.627 121.930 120.500 -0.328 0.000 2.615 182 R HA 0.136 4.471 4.340 -0.008 0.000 0.270 182 R C -1.415 174.632 176.300 -0.422 0.000 1.081 182 R CA -1.184 54.434 56.100 -0.804 0.000 1.154 182 R CB 0.433 30.355 30.300 -0.630 0.000 1.063 182 R HN 0.037 nan 8.270 nan 0.000 0.519 183 P HA -0.177 nan 4.420 nan 0.000 0.216 183 P C -0.082 177.178 177.300 -0.066 0.000 1.150 183 P CA 1.434 64.474 63.100 -0.100 0.000 0.843 183 P CB 0.278 32.029 31.700 0.085 0.000 0.787 184 E N -1.012 119.136 120.200 -0.087 0.000 2.465 184 E HA 0.036 4.381 4.350 -0.008 0.000 0.191 184 E C 0.044 176.603 176.600 -0.069 0.000 1.053 184 E CA 0.107 56.469 56.400 -0.063 0.000 0.869 184 E CB -0.449 29.220 29.700 -0.051 0.000 0.977 184 E HN 0.453 nan 8.360 nan 0.000 0.483 185 E N 2.825 122.981 120.200 -0.074 0.000 2.316 185 E HA 0.128 4.474 4.350 -0.008 0.000 0.275 185 E C -2.086 174.448 176.600 -0.109 0.000 1.029 185 E CA -1.894 54.472 56.400 -0.057 0.000 0.871 185 E CB 0.419 30.137 29.700 0.030 0.000 1.022 185 E HN 0.055 nan 8.360 nan 0.000 0.418 186 P HA 0.027 nan 4.420 nan 0.000 0.274 186 P C 0.895 178.087 177.300 -0.181 0.000 1.237 186 P CA -0.139 62.889 63.100 -0.120 0.000 0.793 186 P CB 0.661 32.310 31.700 -0.084 0.000 0.977 187 I N -0.382 120.086 120.570 -0.171 0.000 2.567 187 I HA -0.204 3.962 4.170 -0.008 0.000 0.257 187 I C 1.833 177.841 176.117 -0.181 0.000 1.184 187 I CA 1.245 62.420 61.300 -0.208 0.000 1.451 187 I CB -0.838 37.077 38.000 -0.141 0.000 1.089 187 I HN 0.385 nan 8.210 nan 0.000 0.441 188 E N 2.731 122.857 120.200 -0.124 0.000 2.209 188 E HA -0.202 4.144 4.350 -0.008 0.000 0.196 188 E C 1.999 178.540 176.600 -0.098 0.000 0.993 188 E CA 2.076 58.423 56.400 -0.088 0.000 0.819 188 E CB -0.520 29.145 29.700 -0.058 0.000 0.745 188 E HN 0.647 nan 8.360 nan 0.000 0.477 189 V N -1.678 118.154 119.914 -0.136 0.000 3.541 189 V HA 0.119 4.234 4.120 -0.008 0.000 0.267 189 V C 1.914 177.902 176.094 -0.177 0.000 1.213 189 V CA 0.292 62.539 62.300 -0.089 0.000 1.149 189 V CB -0.407 31.407 31.823 -0.015 0.000 0.822 189 V HN 0.199 nan 8.190 nan 0.000 0.462 190 I N -0.329 119.985 120.570 -0.426 0.000 3.081 190 I HA 0.106 4.271 4.170 -0.008 0.000 0.274 190 I C 2.790 178.680 176.117 -0.378 0.000 1.178 190 I CA 0.314 61.164 61.300 -0.750 0.000 1.460 190 I CB -0.252 37.082 38.000 -1.110 0.000 1.137 190 I HN 0.137 nan 8.210 nan 0.000 0.443 191 R N 1.312 121.684 120.500 -0.215 0.000 2.113 191 R HA -0.180 4.155 4.340 -0.008 0.000 0.244 191 R C -0.405 175.813 176.300 -0.137 0.000 1.142 191 R CA 1.920 57.970 56.100 -0.084 0.000 0.953 191 R CB -1.761 28.595 30.300 0.094 0.000 0.860 191 R HN 0.317 nan 8.270 nan 0.000 0.438 192 P HA -0.122 nan 4.420 nan 0.000 0.217 192 P C 0.463 177.718 177.300 -0.075 0.000 1.150 192 P CA 1.239 64.311 63.100 -0.046 0.000 0.832 192 P CB 0.019 31.715 31.700 -0.007 0.000 0.787 193 D N -0.860 119.518 120.400 -0.037 0.000 2.144 193 D HA -0.060 4.576 4.640 -0.008 0.000 0.200 193 D C 1.995 178.232 176.300 -0.106 0.000 0.978 193 D CA 0.920 54.925 54.000 0.007 0.000 0.833 193 D CB -0.266 40.659 40.800 0.210 0.000 0.961 193 D HN 0.184 nan 8.370 nan 0.000 0.470 194 I N 1.337 121.729 120.570 -0.297 0.000 2.202 194 I HA -0.236 3.929 4.170 -0.008 0.000 0.242 194 I C 2.608 178.315 176.117 -0.683 0.000 1.091 194 I CA 0.904 61.857 61.300 -0.579 0.000 1.368 194 I CB -0.201 37.145 38.000 -1.090 0.000 1.058 194 I HN -0.100 nan 8.210 nan 0.000 0.410 195 A N 0.801 123.204 122.820 -0.695 0.000 1.908 195 A HA -0.211 4.104 4.320 -0.008 0.000 0.218 195 A C 2.535 180.025 177.584 -0.157 0.000 1.181 195 A CA 2.010 53.830 52.037 -0.362 0.000 0.627 195 A CB -0.875 18.090 19.000 -0.058 0.000 0.818 195 A HN 0.448 nan 8.150 nan 0.000 0.445 196 A N -0.275 122.472 122.820 -0.122 0.000 1.902 196 A HA -0.045 4.271 4.320 -0.008 0.000 0.217 196 A C 2.175 179.734 177.584 -0.042 0.000 1.181 196 A CA 1.541 53.545 52.037 -0.055 0.000 0.623 196 A CB -0.580 18.399 19.000 -0.034 0.000 0.818 196 A HN 0.482 nan 8.150 nan 0.000 0.443 197 L N -0.545 120.648 121.223 -0.050 0.000 2.109 197 L HA -0.121 4.215 4.340 -0.008 0.000 0.207 197 L C 2.493 179.365 176.870 0.003 0.000 1.086 197 L CA 0.862 55.701 54.840 -0.002 0.000 0.760 197 L CB -0.633 41.449 42.059 0.038 0.000 0.910 197 L HN 0.234 nan 8.230 nan 0.000 0.437 198 V N 0.090 119.983 119.914 -0.036 0.000 2.343 198 V HA -0.305 3.810 4.120 -0.008 0.000 0.247 198 V C 2.688 178.762 176.094 -0.033 0.000 1.051 198 V CA 1.881 64.183 62.300 0.003 0.000 1.036 198 V CB -0.742 31.102 31.823 0.034 0.000 0.654 198 V HN 0.473 nan 8.190 nan 0.000 0.451 199 R N -0.243 120.242 120.500 -0.025 0.000 2.103 199 R HA -0.220 4.115 4.340 -0.008 0.000 0.242 199 R C 2.395 178.674 176.300 -0.035 0.000 1.142 199 R CA 1.703 57.788 56.100 -0.024 0.000 0.960 199 R CB -0.161 30.134 30.300 -0.009 0.000 0.858 199 R HN 0.479 nan 8.270 nan 0.000 0.439 200 Q N -0.034 119.753 119.800 -0.020 0.000 2.119 200 Q HA -0.092 4.244 4.340 -0.008 0.000 0.201 200 Q C 2.261 178.250 176.000 -0.019 0.000 0.972 200 Q CA 1.268 57.066 55.803 -0.008 0.000 0.847 200 Q CB -0.265 28.482 28.738 0.014 0.000 0.903 200 Q HN 0.258 nan 8.270 nan 0.000 0.433 201 V N 1.238 121.131 119.914 -0.034 0.000 2.287 201 V HA -0.262 3.853 4.120 -0.008 0.000 0.248 201 V C 2.316 178.319 176.094 -0.152 0.000 1.053 201 V CA 1.657 63.917 62.300 -0.066 0.000 1.027 201 V CB -0.537 31.242 31.823 -0.072 0.000 0.646 201 V HN 0.255 nan 8.190 nan 0.000 0.447 202 I N -0.777 119.657 120.570 -0.228 0.000 2.315 202 I HA -0.204 3.961 4.170 -0.008 0.000 0.248 202 I C 2.173 178.243 176.117 -0.079 0.000 1.117 202 I CA 1.581 62.757 61.300 -0.207 0.000 1.404 202 I CB -0.191 37.702 38.000 -0.178 0.000 1.071 202 I HN 0.229 nan 8.210 nan 0.000 0.419 203 I N -0.029 120.511 120.570 -0.051 0.000 2.406 203 I HA -0.123 4.042 4.170 -0.008 0.000 0.249 203 I C 0.975 177.087 176.117 -0.008 0.000 1.122 203 I CA 0.840 62.128 61.300 -0.020 0.000 1.431 203 I CB -0.023 37.971 38.000 -0.011 0.000 1.087 203 I HN 0.056 nan 8.210 nan 0.000 0.424 204 K N 1.377 121.773 120.400 -0.007 0.000 2.098 204 K HA 0.260 4.576 4.320 -0.008 0.000 0.261 204 K C -0.273 176.334 176.600 0.013 0.000 0.987 204 K CA -0.754 55.538 56.287 0.008 0.000 0.916 204 K CB 0.930 33.440 32.500 0.016 0.000 1.039 204 K HN -0.202 nan 8.250 nan 0.000 0.455 205 K N 2.877 123.288 120.400 0.019 0.000 2.234 205 K HA 0.160 4.475 4.320 -0.008 0.000 0.282 205 K C 0.050 176.667 176.600 0.030 0.000 1.039 205 K CA -0.088 56.213 56.287 0.024 0.000 0.928 205 K CB 0.945 33.458 32.500 0.021 0.000 1.039 205 K HN 0.489 nan 8.250 nan 0.000 0.470 206 K N 0.000 120.421 120.400 0.035 0.000 2.780 206 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 206 K CA 0.000 56.311 56.287 0.040 0.000 0.838 206 K CB 0.000 32.527 32.500 0.044 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543