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 3ppa_1_A DATA FIRST_RESID 9 DATA SEQUENCE LDTQRSDIAT LLKTSLRKGD TWYLVDSRWF KQWKKYVGFD SWDKYQMGDQ DATA SEQUENCE NVYPGPIDNS GLLKXXXXQS LKEHLIDELD YILLPTEGWN KLVSWYTLME DATA SEQUENCE XQEPIARKVV EQGMFVKHCK VEVYLTELKL CENGNMNNVV TRRFSKADTI DATA SEQUENCE DTIEKEIRKI FSIPDEKETR LWNKYMSNTF EPLNKPDSTI QDAGLYQXQV DATA SEQUENCE LVIEQKNEDG TWPRG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.747 176.870 -0.204 0.000 1.165 9 L CA 0.000 54.690 54.840 -0.250 0.000 0.813 9 L CB 0.000 41.906 42.059 -0.256 0.000 0.961 10 D N -0.670 119.637 120.400 -0.155 0.000 2.234 10 D HA -0.091 4.565 4.640 0.026 0.000 0.205 10 D C 1.823 178.088 176.300 -0.058 0.000 0.962 10 D CA 1.721 55.651 54.000 -0.115 0.000 0.855 10 D CB 0.366 41.104 40.800 -0.103 0.000 0.951 10 D HN 0.574 nan 8.370 nan 0.000 0.500 11 T N -1.582 112.940 114.554 -0.054 0.000 2.708 11 T HA -0.249 4.116 4.350 0.026 0.000 0.266 11 T C 1.957 176.697 174.700 0.066 0.000 1.037 11 T CA 1.411 63.515 62.100 0.006 0.000 1.146 11 T CB -0.669 68.198 68.868 -0.001 0.000 0.865 11 T HN 0.196 nan 8.240 nan 0.000 0.435 12 Q N 1.291 121.063 119.800 -0.046 0.000 2.096 12 Q HA -0.202 4.153 4.340 0.026 0.000 0.204 12 Q C 2.597 178.823 176.000 0.376 0.000 0.982 12 Q CA 1.587 57.360 55.803 -0.050 0.000 0.850 12 Q CB -0.186 28.288 28.738 -0.441 0.000 0.901 12 Q HN 0.613 nan 8.270 nan 0.000 0.422 13 R N -0.246 120.388 120.500 0.223 0.000 2.070 13 R HA -0.156 4.199 4.340 0.026 0.000 0.233 13 R C 2.485 178.978 176.300 0.321 0.000 1.137 13 R CA 1.928 58.204 56.100 0.293 0.000 0.945 13 R CB -0.759 29.541 30.300 -0.000 0.000 0.845 13 R HN 0.392 nan 8.270 nan 0.000 0.430 14 S N 1.049 116.850 115.700 0.169 0.000 2.368 14 S HA -0.176 4.309 4.470 0.026 0.000 0.225 14 S C 1.646 176.380 174.600 0.225 0.000 1.030 14 S CA 1.773 60.059 58.200 0.144 0.000 0.999 14 S CB -0.398 62.852 63.200 0.083 0.000 0.844 14 S HN 0.366 nan 8.310 nan 0.000 0.459 15 D N 0.875 121.447 120.400 0.287 0.000 2.078 15 D HA -0.083 4.572 4.640 0.026 0.000 0.193 15 D C 2.067 178.569 176.300 0.337 0.000 0.990 15 D CA 1.469 55.657 54.000 0.313 0.000 0.827 15 D CB -0.710 40.342 40.800 0.421 0.000 0.975 15 D HN 0.360 nan 8.370 nan 0.000 0.451 16 I N 0.919 121.766 120.570 0.461 0.000 2.361 16 I HA -0.130 4.055 4.170 0.026 0.000 0.251 16 I C 2.555 178.974 176.117 0.503 0.000 1.133 16 I CA 0.786 62.342 61.300 0.427 0.000 1.413 16 I CB -1.456 36.755 38.000 0.352 0.000 1.073 16 I HN 0.180 nan 8.210 nan 0.000 0.424 17 A N 1.048 124.229 122.820 0.601 0.000 1.902 17 A HA -0.241 4.095 4.320 0.026 0.000 0.217 17 A C 2.518 180.301 177.584 0.331 0.000 1.181 17 A CA 2.467 54.824 52.037 0.532 0.000 0.623 17 A CB -1.132 18.029 19.000 0.268 0.000 0.818 17 A HN 0.634 nan 8.150 nan 0.000 0.443 18 T N -1.591 113.113 114.554 0.250 0.000 2.851 18 T HA 0.037 4.402 4.350 0.026 0.000 0.262 18 T C 1.808 176.616 174.700 0.180 0.000 1.043 18 T CA 1.197 63.409 62.100 0.186 0.000 1.140 18 T CB -0.524 68.430 68.868 0.144 0.000 0.872 18 T HN 0.246 nan 8.240 nan 0.000 0.446 19 L N 0.352 121.680 121.223 0.175 0.000 2.191 19 L HA 0.096 4.451 4.340 0.026 0.000 0.212 19 L C 2.584 179.534 176.870 0.134 0.000 1.103 19 L CA 0.850 55.754 54.840 0.108 0.000 0.769 19 L CB -0.620 41.470 42.059 0.052 0.000 0.908 19 L HN 0.229 nan 8.230 nan 0.000 0.438 20 L N -0.707 120.654 121.223 0.231 0.000 2.201 20 L HA -0.165 4.191 4.340 0.026 0.000 0.212 20 L C 2.207 179.276 176.870 0.332 0.000 1.105 20 L CA 0.831 55.847 54.840 0.293 0.000 0.775 20 L CB -0.278 41.969 42.059 0.313 0.000 0.913 20 L HN -0.028 nan 8.230 nan 0.000 0.440 21 K N -0.816 119.747 120.400 0.271 0.000 2.437 21 K HA 0.131 4.466 4.320 0.026 0.000 0.198 21 K C 0.543 177.287 176.600 0.241 0.000 1.024 21 K CA -0.050 56.378 56.287 0.235 0.000 1.148 21 K CB -0.374 32.238 32.500 0.186 0.000 0.860 21 K HN 0.307 nan 8.250 nan 0.000 0.515 22 T N 2.539 117.280 114.554 0.312 0.000 2.940 22 T HA 0.036 4.401 4.350 0.026 0.000 0.309 22 T C 0.545 175.472 174.700 0.380 0.000 1.056 22 T CA 0.028 62.315 62.100 0.311 0.000 1.137 22 T CB 0.650 69.656 68.868 0.229 0.000 0.976 22 T HN 0.505 nan 8.240 nan 0.000 0.547 23 S N 3.411 119.265 115.700 0.256 0.000 2.549 23 S HA 0.309 4.795 4.470 0.026 0.000 0.279 23 S C 0.085 174.825 174.600 0.232 0.000 1.321 23 S CA -0.977 57.335 58.200 0.185 0.000 1.054 23 S CB 0.018 63.292 63.200 0.123 0.000 0.899 23 S HN 0.535 nan 8.310 nan 0.000 0.497 24 L N 2.488 123.772 121.223 0.101 0.000 2.319 24 L HA 0.578 4.933 4.340 0.026 0.000 0.280 24 L C 0.929 177.832 176.870 0.056 0.000 1.099 24 L CA -0.323 54.534 54.840 0.028 0.000 0.828 24 L CB 0.111 42.066 42.059 -0.172 0.000 1.150 24 L HN 0.964 nan 8.230 nan 0.000 0.442 25 R N 3.691 124.251 120.500 0.100 0.000 2.532 25 R HA 0.350 4.705 4.340 0.026 0.000 0.297 25 R C -0.369 175.965 176.300 0.056 0.000 0.984 25 R CA -0.910 55.231 56.100 0.069 0.000 0.884 25 R CB 1.302 31.654 30.300 0.085 0.000 1.182 25 R HN 0.597 nan 8.270 nan 0.000 0.442 26 K N 0.821 121.234 120.400 0.022 0.000 2.530 26 K HA 0.079 4.414 4.320 0.026 0.000 0.280 26 K C 1.060 177.671 176.600 0.020 0.000 1.004 26 K CA 2.470 58.761 56.287 0.008 0.000 1.071 26 K CB 0.063 32.562 32.500 -0.001 0.000 0.876 26 K HN 1.485 nan 8.250 nan 0.000 0.487 27 G N 3.462 112.270 108.800 0.013 0.000 2.217 27 G HA2 -0.213 3.762 3.960 0.026 0.000 0.246 27 G HA3 -0.213 3.762 3.960 0.026 0.000 0.246 27 G C -0.188 174.732 174.900 0.034 0.000 0.990 27 G CA 0.251 45.359 45.100 0.014 0.000 0.627 27 G HN 0.699 nan 8.290 nan 0.000 0.522 28 D N 1.374 121.822 120.400 0.080 0.000 2.372 28 D HA 0.501 5.157 4.640 0.026 0.000 0.243 28 D C 0.557 176.949 176.300 0.154 0.000 1.121 28 D CA 0.703 54.784 54.000 0.135 0.000 0.898 28 D CB 0.951 41.898 40.800 0.245 0.000 1.202 28 D HN 0.132 nan 8.370 nan 0.000 0.428 29 T N 1.667 116.270 114.554 0.081 0.000 2.767 29 T HA 0.368 4.733 4.350 0.026 0.000 0.284 29 T C -0.388 174.281 174.700 -0.051 0.000 0.973 29 T CA -0.544 61.532 62.100 -0.040 0.000 0.996 29 T CB 0.536 69.314 68.868 -0.150 0.000 0.927 29 T HN 0.213 nan 8.240 nan 0.000 0.456 30 W N 1.619 122.702 121.300 -0.363 0.000 2.736 30 W HA 0.647 5.322 4.660 0.025 0.000 0.355 30 W C -1.030 175.119 176.519 -0.616 0.000 1.102 30 W CA -0.988 56.189 57.345 -0.281 0.000 1.164 30 W CB 1.115 30.491 29.460 -0.140 0.000 1.422 30 W HN 0.562 nan 8.180 nan 0.000 0.572 31 Y N 1.482 121.749 120.300 -0.054 0.000 2.425 31 Y HA 0.508 5.073 4.550 0.026 0.000 0.344 31 Y C -0.440 175.317 175.900 -0.239 0.000 0.969 31 Y CA -1.116 56.768 58.100 -0.360 0.000 1.052 31 Y CB 1.220 39.216 38.460 -0.774 0.000 1.215 31 Y HN -0.100 nan 8.280 nan 0.000 0.451 32 L N 4.101 125.198 121.223 -0.210 0.000 2.281 32 L HA 0.460 4.816 4.340 0.026 0.000 0.285 32 L C -0.638 176.188 176.870 -0.074 0.000 1.074 32 L CA -0.162 54.584 54.840 -0.156 0.000 0.817 32 L CB 0.712 42.559 42.059 -0.354 0.000 1.168 32 L HN 0.364 nan 8.230 nan 0.000 0.434 33 V N 2.630 122.581 119.914 0.062 0.000 2.409 33 V HA 0.234 4.369 4.120 0.026 0.000 0.291 33 V C -0.041 176.157 176.094 0.173 0.000 1.020 33 V CA -1.024 61.349 62.300 0.122 0.000 0.848 33 V CB 1.594 33.497 31.823 0.133 0.000 0.990 33 V HN 0.610 nan 8.190 nan 0.000 0.430 34 D N 3.342 123.858 120.400 0.195 0.000 2.531 34 D HA -0.056 4.600 4.640 0.026 0.000 0.239 34 D C 1.499 177.972 176.300 0.288 0.000 1.144 34 D CA 0.769 54.904 54.000 0.224 0.000 0.869 34 D CB 1.411 42.334 40.800 0.205 0.000 1.160 34 D HN 0.747 nan 8.370 nan 0.000 0.484 35 S N 4.178 120.013 115.700 0.225 0.000 2.469 35 S HA -0.147 4.339 4.470 0.026 0.000 0.238 35 S C 1.691 176.439 174.600 0.246 0.000 0.998 35 S CA 0.544 58.883 58.200 0.231 0.000 0.957 35 S CB 0.099 63.382 63.200 0.139 0.000 0.764 35 S HN 0.503 nan 8.310 nan 0.000 0.514 36 R N -0.384 120.246 120.500 0.218 0.000 2.062 36 R HA 0.006 4.362 4.340 0.026 0.000 0.229 36 R C 2.088 178.495 176.300 0.180 0.000 1.128 36 R CA 1.515 57.717 56.100 0.170 0.000 0.960 36 R CB -0.466 29.922 30.300 0.147 0.000 0.855 36 R HN 0.624 nan 8.270 nan 0.000 0.432 37 W N 0.614 121.972 121.300 0.096 0.000 2.358 37 W HA -0.192 4.487 4.660 0.031 0.000 0.303 37 W C 1.817 178.409 176.519 0.121 0.000 1.208 37 W CA 1.173 58.557 57.345 0.064 0.000 1.274 37 W CB -0.364 29.126 29.460 0.051 0.000 1.138 37 W HN -0.030 nan 8.180 nan 0.000 0.515 38 F N 1.873 121.988 119.950 0.274 0.000 2.186 38 F HA -0.118 4.425 4.527 0.027 0.000 0.299 38 F C 2.542 178.363 175.800 0.035 0.000 1.090 38 F CA 3.065 61.165 58.000 0.168 0.000 1.307 38 F CB -0.996 38.140 39.000 0.227 0.000 1.019 38 F HN -0.100 nan 8.300 nan 0.000 0.489 39 K N -0.279 120.193 120.400 0.120 0.000 2.097 39 K HA -0.158 4.178 4.320 0.026 0.000 0.206 39 K C 1.882 178.403 176.600 -0.132 0.000 1.049 39 K CA 1.671 57.967 56.287 0.015 0.000 0.933 39 K CB -0.899 31.647 32.500 0.077 0.000 0.717 39 K HN 0.368 nan 8.250 nan 0.000 0.442 40 Q N -1.413 118.257 119.800 -0.215 0.000 2.049 40 Q HA -0.106 4.249 4.340 0.026 0.000 0.198 40 Q C 2.062 177.807 176.000 -0.425 0.000 0.971 40 Q CA 1.594 57.211 55.803 -0.311 0.000 0.833 40 Q CB -0.421 28.091 28.738 -0.377 0.000 0.896 40 Q HN 0.848 nan 8.270 nan 0.000 0.434 41 W N 2.236 123.036 121.300 -0.833 0.000 2.342 41 W HA -0.203 4.472 4.660 0.026 0.000 0.297 41 W C 1.860 178.084 176.519 -0.492 0.000 1.213 41 W CA 1.650 58.493 57.345 -0.837 0.000 1.251 41 W CB 0.009 28.728 29.460 -1.235 0.000 1.136 41 W HN 0.036 nan 8.180 nan 0.000 0.526 42 K N 0.212 120.249 120.400 -0.605 0.000 2.002 42 K HA -0.198 4.138 4.320 0.026 0.000 0.209 42 K C 2.114 178.431 176.600 -0.473 0.000 1.048 42 K CA 2.057 57.971 56.287 -0.621 0.000 0.930 42 K CB -0.359 31.921 32.500 -0.367 0.000 0.714 42 K HN 0.104 nan 8.250 nan 0.000 0.438 43 K N -0.137 120.065 120.400 -0.329 0.000 2.032 43 K HA -0.216 4.119 4.320 0.026 0.000 0.209 43 K C 2.168 178.596 176.600 -0.286 0.000 1.048 43 K CA 1.636 57.765 56.287 -0.264 0.000 0.927 43 K CB -0.316 32.065 32.500 -0.199 0.000 0.712 43 K HN 0.174 nan 8.250 nan 0.000 0.441 44 Y N 0.796 120.845 120.300 -0.418 0.000 2.352 44 Y HA -0.151 4.412 4.550 0.022 0.000 0.292 44 Y C 1.739 177.403 175.900 -0.393 0.000 1.136 44 Y CA 1.227 59.113 58.100 -0.357 0.000 1.227 44 Y CB 0.101 38.376 38.460 -0.308 0.000 0.991 44 Y HN -0.047 nan 8.280 nan 0.000 0.545 45 V N -1.061 118.489 119.914 -0.606 0.000 3.578 45 V HA 0.422 4.558 4.120 0.026 0.000 0.290 45 V C 1.466 177.287 176.094 -0.454 0.000 1.376 45 V CA 0.587 62.516 62.300 -0.619 0.000 1.083 45 V CB -0.847 30.454 31.823 -0.869 0.000 0.911 45 V HN 0.356 nan 8.190 nan 0.000 0.433 46 G N -0.297 108.262 108.800 -0.402 0.000 2.314 46 G HA2 -0.318 3.658 3.960 0.026 0.000 0.292 46 G HA3 -0.318 3.658 3.960 0.026 0.000 0.292 46 G C 0.539 175.272 174.900 -0.277 0.000 1.059 46 G CA 0.664 45.580 45.100 -0.307 0.000 0.982 46 G HN 0.849 nan 8.290 nan 0.000 0.505 47 F N 0.611 120.293 119.950 -0.447 0.000 2.134 47 F HA 0.057 4.599 4.527 0.025 0.000 0.299 47 F C 1.233 176.820 175.800 -0.356 0.000 1.097 47 F CA 1.698 59.483 58.000 -0.359 0.000 1.264 47 F CB 0.328 39.118 39.000 -0.350 0.000 1.001 47 F HN 0.295 nan 8.300 nan 0.000 0.479 48 D N -0.210 119.943 120.400 -0.411 0.000 2.233 48 D HA 0.110 4.765 4.640 0.026 0.000 0.240 48 D C 1.154 177.009 176.300 -0.742 0.000 1.074 48 D CA 0.520 53.977 54.000 -0.905 0.000 0.838 48 D CB 1.689 41.456 40.800 -1.723 0.000 1.124 48 D HN 0.168 nan 8.370 nan 0.000 0.475 49 S N 1.855 117.262 115.700 -0.489 0.000 2.442 49 S HA -0.182 4.304 4.470 0.026 0.000 0.236 49 S C 1.521 176.099 174.600 -0.036 0.000 1.007 49 S CA 0.454 58.550 58.200 -0.173 0.000 0.965 49 S CB -0.513 62.669 63.200 -0.030 0.000 0.773 49 S HN 0.771 nan 8.310 nan 0.000 0.504 50 W N 1.272 122.583 121.300 0.018 0.000 3.256 50 W HA 0.534 5.207 4.660 0.022 0.000 0.269 50 W C -0.058 176.495 176.519 0.056 0.000 1.310 50 W CA -0.033 57.329 57.345 0.028 0.000 1.673 50 W CB 0.019 29.496 29.460 0.029 0.000 1.115 50 W HN 0.100 nan 8.180 nan 0.000 0.686 51 D N 1.026 121.283 120.400 -0.239 0.000 2.517 51 D HA 0.132 4.788 4.640 0.026 0.000 0.263 51 D C 0.567 176.798 176.300 -0.114 0.000 1.233 51 D CA -0.099 53.856 54.000 -0.075 0.000 0.849 51 D CB 0.495 41.217 40.800 -0.131 0.000 1.261 51 D HN -0.061 nan 8.370 nan 0.000 0.516 52 K N 0.977 121.367 120.400 -0.016 0.000 2.412 52 K HA 0.013 4.348 4.320 0.026 0.000 0.202 52 K C 1.633 178.204 176.600 -0.048 0.000 1.102 52 K CA -0.047 56.189 56.287 -0.085 0.000 1.027 52 K CB 0.418 32.868 32.500 -0.084 0.000 0.931 52 K HN 0.442 nan 8.250 nan 0.000 0.557 53 Y N 1.605 121.854 120.300 -0.086 0.000 2.256 53 Y HA -0.132 4.425 4.550 0.013 0.000 0.288 53 Y C 1.497 177.357 175.900 -0.068 0.000 1.155 53 Y CA 1.192 59.254 58.100 -0.064 0.000 1.203 53 Y CB -0.357 38.083 38.460 -0.035 0.000 0.980 53 Y HN -0.038 nan 8.280 nan 0.000 0.530 54 Q N 0.589 119.953 119.800 -0.728 0.000 2.320 54 Q HA 0.159 4.514 4.340 0.026 0.000 0.201 54 Q C 0.220 176.023 176.000 -0.327 0.000 0.910 54 Q CA -0.266 55.199 55.803 -0.564 0.000 0.946 54 Q CB 0.225 28.573 28.738 -0.649 0.000 1.062 54 Q HN 0.502 nan 8.270 nan 0.000 0.503 55 M N 0.679 120.094 119.600 -0.310 0.000 2.390 55 M HA -0.036 4.460 4.480 0.026 0.000 0.353 55 M C 0.684 176.758 176.300 -0.376 0.000 1.623 55 M CA 1.357 56.446 55.300 -0.352 0.000 1.065 55 M CB -0.028 32.398 32.600 -0.290 0.000 2.025 55 M HN 0.560 nan 8.290 nan 0.000 0.461 56 G N 3.437 111.863 108.800 -0.623 0.000 2.199 56 G HA2 -0.220 3.755 3.960 0.026 0.000 0.254 56 G HA3 -0.220 3.755 3.960 0.026 0.000 0.254 56 G C -0.378 174.436 174.900 -0.143 0.000 0.982 56 G CA 0.126 44.884 45.100 -0.569 0.000 0.632 56 G HN 0.698 nan 8.290 nan 0.000 0.529 57 D N 0.853 121.227 120.400 -0.043 0.000 2.417 57 D HA 0.496 5.151 4.640 0.026 0.000 0.250 57 D C 1.557 177.990 176.300 0.222 0.000 1.166 57 D CA 0.827 54.861 54.000 0.056 0.000 0.881 57 D CB 0.704 41.489 40.800 -0.025 0.000 1.164 57 D HN 0.641 nan 8.370 nan 0.000 0.467 58 Q N 1.690 121.573 119.800 0.138 0.000 2.515 58 Q HA -0.193 4.162 4.340 0.026 0.000 0.215 58 Q C 1.747 177.796 176.000 0.082 0.000 0.983 58 Q CA 1.933 57.794 55.803 0.095 0.000 0.905 58 Q CB -1.477 27.266 28.738 0.008 0.000 0.961 58 Q HN 0.704 nan 8.270 nan 0.000 0.503 59 N N -0.287 118.450 118.700 0.063 0.000 2.207 59 N HA 0.254 5.010 4.740 0.026 0.000 0.182 59 N C 2.094 177.612 175.510 0.014 0.000 1.020 59 N CA 1.611 54.680 53.050 0.031 0.000 0.858 59 N CB -0.382 38.111 38.487 0.011 0.000 0.991 59 N HN 0.988 nan 8.380 nan 0.000 0.427 60 V N -1.113 118.819 119.914 0.029 0.000 3.649 60 V HA 0.351 4.486 4.120 0.026 0.000 0.275 60 V C 0.839 176.872 176.094 -0.101 0.000 1.281 60 V CA -0.074 62.215 62.300 -0.019 0.000 1.143 60 V CB -1.241 30.562 31.823 -0.032 0.000 0.892 60 V HN 0.611 nan 8.190 nan 0.000 0.441 61 Y N 3.020 123.126 120.300 -0.325 0.000 2.650 61 Y HA 0.260 4.822 4.550 0.020 0.000 0.331 61 Y C -0.622 175.009 175.900 -0.448 0.000 1.165 61 Y CA -1.935 55.704 58.100 -0.768 0.000 1.473 61 Y CB 1.085 39.212 38.460 -0.554 0.000 1.224 61 Y HN 0.246 nan 8.280 nan 0.000 0.533 62 P HA 0.093 nan 4.420 nan 0.000 0.225 62 P C 0.637 177.639 177.300 -0.496 0.000 1.156 62 P CA 1.415 63.994 63.100 -0.869 0.000 0.787 62 P CB 0.132 30.952 31.700 -1.466 0.000 0.802 63 G N 0.975 109.355 108.800 -0.700 0.000 2.693 63 G HA2 -0.156 3.820 3.960 0.026 0.000 0.226 63 G HA3 -0.156 3.820 3.960 0.026 0.000 0.226 63 G C -2.798 172.246 174.900 0.239 0.000 1.354 63 G CA -0.402 44.627 45.100 -0.118 0.000 0.873 63 G HN 0.191 nan 8.290 nan 0.000 0.562 64 P HA 0.388 nan 4.420 nan 0.000 0.271 64 P C 0.443 177.736 177.300 -0.011 0.000 1.218 64 P CA -0.130 63.060 63.100 0.149 0.000 0.780 64 P CB 0.299 32.050 31.700 0.086 0.000 0.901 65 I N 1.892 122.232 120.570 -0.384 0.000 2.821 65 I HA -0.061 4.125 4.170 0.026 0.000 0.294 65 I C 0.896 176.777 176.117 -0.394 0.000 1.210 65 I CA 1.015 61.757 61.300 -0.929 0.000 1.430 65 I CB -0.519 36.823 38.000 -1.096 0.000 1.356 65 I HN 0.300 nan 8.210 nan 0.000 0.563 66 D N 5.800 126.024 120.400 -0.293 0.000 2.505 66 D HA 0.265 4.921 4.640 0.026 0.000 0.250 66 D C -0.079 176.237 176.300 0.026 0.000 1.164 66 D CA -0.499 53.483 54.000 -0.029 0.000 0.870 66 D CB 0.749 41.598 40.800 0.082 0.000 1.160 66 D HN 0.303 nan 8.370 nan 0.000 0.549 67 N N 1.540 120.253 118.700 0.022 0.000 2.234 67 N HA -0.012 4.743 4.740 0.026 0.000 0.227 67 N C 1.265 176.795 175.510 0.034 0.000 1.151 67 N CA 0.111 53.182 53.050 0.036 0.000 0.865 67 N CB 0.685 39.180 38.487 0.013 0.000 1.066 67 N HN 0.448 nan 8.380 nan 0.000 0.515 68 S N -0.841 114.882 115.700 0.040 0.000 2.419 68 S HA -0.097 4.388 4.470 0.026 0.000 0.235 68 S C 2.054 176.678 174.600 0.041 0.000 1.019 68 S CA 1.243 59.465 58.200 0.035 0.000 0.982 68 S CB -0.602 62.621 63.200 0.039 0.000 0.789 68 S HN 0.293 nan 8.310 nan 0.000 0.490 69 G N 1.744 110.578 108.800 0.057 0.000 2.422 69 G HA2 0.037 4.013 3.960 0.026 0.000 0.218 69 G HA3 0.037 4.013 3.960 0.026 0.000 0.218 69 G C 1.393 176.327 174.900 0.057 0.000 1.140 69 G CA 0.799 45.937 45.100 0.063 0.000 0.775 69 G HN 0.554 nan 8.290 nan 0.000 0.545 70 L N -0.386 120.867 121.223 0.049 0.000 2.375 70 L HA 0.326 4.682 4.340 0.026 0.000 0.215 70 L C 0.761 177.633 176.870 0.004 0.000 1.108 70 L CA -0.114 54.746 54.840 0.033 0.000 0.830 70 L CB -0.226 41.845 42.059 0.020 0.000 0.959 70 L HN 0.070 nan 8.230 nan 0.000 0.457 71 L N 0.147 121.371 121.223 0.002 0.000 2.360 71 L HA 0.480 4.835 4.340 0.026 0.000 0.271 71 L C 0.649 177.519 176.870 0.000 0.000 1.057 71 L CA -0.362 54.473 54.840 -0.010 0.000 0.803 71 L CB 0.754 42.805 42.059 -0.013 0.000 1.207 71 L HN -0.086 nan 8.230 nan 0.000 0.445 78 S N 0.474 116.154 115.700 -0.033 0.000 2.554 78 S HA 0.731 5.217 4.470 0.026 0.000 0.278 78 S C 0.059 174.631 174.600 -0.047 0.000 1.242 78 S CA -0.385 57.789 58.200 -0.043 0.000 1.051 78 S CB 0.813 63.990 63.200 -0.038 0.000 0.986 78 S HN 0.613 nan 8.310 nan 0.000 0.502 79 L N 4.689 125.872 121.223 -0.066 0.000 2.426 79 L HA 0.335 4.691 4.340 0.026 0.000 0.271 79 L C 0.238 177.073 176.870 -0.058 0.000 1.169 79 L CA 0.543 55.340 54.840 -0.073 0.000 0.836 79 L CB 0.302 42.295 42.059 -0.111 0.000 1.112 79 L HN 0.636 nan 8.230 nan 0.000 0.465 80 K N 2.809 123.185 120.400 -0.039 0.000 2.295 80 K HA 0.367 4.703 4.320 0.026 0.000 0.270 80 K C 0.124 176.699 176.600 -0.042 0.000 1.011 80 K CA 0.228 56.503 56.287 -0.020 0.000 0.953 80 K CB 0.374 32.883 32.500 0.015 0.000 0.956 80 K HN 0.767 nan 8.250 nan 0.000 0.477 81 E N 1.148 121.308 120.200 -0.066 0.000 2.342 81 E HA 0.095 4.461 4.350 0.026 0.000 0.257 81 E C 0.173 176.705 176.600 -0.112 0.000 1.150 81 E CA -0.375 55.908 56.400 -0.195 0.000 0.926 81 E CB -0.042 29.440 29.700 -0.363 0.000 1.074 81 E HN 0.895 nan 8.360 nan 0.000 0.449 82 H N -2.051 117.033 119.070 0.023 0.000 3.179 82 H HA -0.162 4.409 4.556 0.025 0.000 0.250 82 H C 0.154 175.514 175.328 0.054 0.000 1.142 82 H CA 0.917 56.984 56.048 0.032 0.000 1.165 82 H CB -2.182 27.594 29.762 0.023 0.000 1.253 82 H HN 0.524 nan 8.280 nan 0.000 0.325 83 L N 1.288 122.596 121.223 0.142 0.000 2.453 83 L HA 0.213 4.569 4.340 0.026 0.000 0.272 83 L C 0.975 177.977 176.870 0.220 0.000 1.182 83 L CA 0.291 55.249 54.840 0.196 0.000 0.858 83 L CB 0.368 42.578 42.059 0.251 0.000 1.120 83 L HN -0.021 nan 8.230 nan 0.000 0.474 84 I N 1.584 122.216 120.570 0.104 0.000 2.493 84 I HA 0.233 4.418 4.170 0.026 0.000 0.298 84 I C 0.145 176.022 176.117 -0.400 0.000 0.998 84 I CA -0.558 60.720 61.300 -0.037 0.000 1.137 84 I CB 1.510 39.491 38.000 -0.031 0.000 1.310 84 I HN 0.461 nan 8.210 nan 0.000 0.445 85 D N 4.237 124.324 120.400 -0.522 0.000 2.423 85 D HA 0.330 4.985 4.640 0.026 0.000 0.238 85 D C 1.107 177.131 176.300 -0.461 0.000 1.142 85 D CA 1.586 55.075 54.000 -0.852 0.000 0.884 85 D CB 0.919 41.498 40.800 -0.369 0.000 1.199 85 D HN 0.779 nan 8.370 nan 0.000 0.438 86 E N 0.603 120.557 120.200 -0.410 0.000 4.908 86 E HA -0.352 4.014 4.350 0.026 0.000 0.164 86 E C 1.531 178.060 176.600 -0.117 0.000 1.196 86 E CA 1.727 58.024 56.400 -0.173 0.000 2.347 86 E CB -2.041 27.612 29.700 -0.077 0.000 1.786 86 E HN 0.507 nan 8.360 nan 0.000 0.456 87 L N 1.025 122.171 121.223 -0.128 0.000 2.005 87 L HA 0.056 4.412 4.340 0.026 0.000 0.207 87 L C 1.856 178.707 176.870 -0.031 0.000 1.072 87 L CA 3.332 58.141 54.840 -0.053 0.000 0.744 87 L CB 0.006 42.045 42.059 -0.033 0.000 0.895 87 L HN 0.620 nan 8.230 nan 0.000 0.433 88 D N -2.410 117.946 120.400 -0.073 0.000 2.422 88 D HA 0.086 4.741 4.640 0.026 0.000 0.218 88 D C -0.192 176.176 176.300 0.113 0.000 1.047 88 D CA 0.669 54.695 54.000 0.042 0.000 0.885 88 D CB 0.431 41.300 40.800 0.116 0.000 1.035 88 D HN 0.441 nan 8.370 nan 0.000 0.502 89 Y N -1.223 119.090 120.300 0.023 0.000 2.644 89 Y HA 0.651 5.216 4.550 0.025 0.000 0.338 89 Y C -1.126 174.750 175.900 -0.040 0.000 1.119 89 Y CA -1.403 56.697 58.100 0.000 0.000 1.060 89 Y CB 0.898 39.348 38.460 -0.016 0.000 1.294 89 Y HN -0.340 nan 8.280 nan 0.000 0.472 90 I N 2.210 122.831 120.570 0.084 0.000 2.569 90 I HA 0.534 4.720 4.170 0.026 0.000 0.296 90 I C -0.665 175.508 176.117 0.092 0.000 1.028 90 I CA -1.100 60.142 61.300 -0.097 0.000 1.082 90 I CB 1.696 39.341 38.000 -0.591 0.000 1.264 90 I HN 0.692 nan 8.210 nan 0.000 0.429 91 L N 5.993 127.302 121.223 0.143 0.000 2.296 91 L HA 0.638 4.993 4.340 0.026 0.000 0.286 91 L C -0.761 176.371 176.870 0.437 0.000 1.023 91 L CA -0.366 54.670 54.840 0.326 0.000 0.812 91 L CB 1.419 43.674 42.059 0.326 0.000 1.223 91 L HN 0.453 nan 8.230 nan 0.000 0.421 92 L N 5.337 126.762 121.223 0.337 0.000 2.370 92 L HA 0.633 4.988 4.340 0.026 0.000 0.266 92 L C -2.220 174.436 176.870 -0.356 0.000 1.002 92 L CA -1.609 53.252 54.840 0.034 0.000 0.818 92 L CB 2.841 44.928 42.059 0.047 0.000 1.325 92 L HN 0.351 nan 8.230 nan 0.000 0.418 93 P HA 0.144 nan 4.420 nan 0.000 0.279 93 P C 0.519 177.638 177.300 -0.302 0.000 1.282 93 P CA -0.359 62.071 63.100 -1.117 0.000 0.788 93 P CB 0.301 31.300 31.700 -1.169 0.000 1.139 94 T N -2.675 111.794 114.554 -0.142 0.000 2.624 94 T HA -0.282 4.083 4.350 0.026 0.000 0.268 94 T C 1.649 176.308 174.700 -0.068 0.000 1.041 94 T CA 1.851 63.980 62.100 0.049 0.000 1.159 94 T CB -1.317 67.590 68.868 0.066 0.000 0.863 94 T HN 0.484 nan 8.240 nan 0.000 0.434 95 E N 1.397 121.528 120.200 -0.115 0.000 2.049 95 E HA -0.131 4.234 4.350 0.026 0.000 0.198 95 E C 2.546 179.043 176.600 -0.171 0.000 1.007 95 E CA 1.402 57.725 56.400 -0.128 0.000 0.809 95 E CB -0.878 28.762 29.700 -0.100 0.000 0.749 95 E HN 0.650 nan 8.360 nan 0.000 0.450 96 G N 1.040 109.749 108.800 -0.152 0.000 2.446 96 G HA2 -0.296 3.680 3.960 0.026 0.000 0.217 96 G HA3 -0.296 3.680 3.960 0.026 0.000 0.217 96 G C 1.309 176.108 174.900 -0.169 0.000 1.168 96 G CA 0.730 45.749 45.100 -0.134 0.000 0.771 96 G HN 0.507 nan 8.290 nan 0.000 0.551 97 W N 1.619 122.715 121.300 -0.339 0.000 2.358 97 W HA -0.105 4.570 4.660 0.025 0.000 0.303 97 W C 2.022 178.260 176.519 -0.468 0.000 1.208 97 W CA 1.282 58.353 57.345 -0.457 0.000 1.274 97 W CB -0.145 28.829 29.460 -0.810 0.000 1.138 97 W HN 0.171 nan 8.180 nan 0.000 0.515 98 N N 0.925 119.369 118.700 -0.427 0.000 2.223 98 N HA -0.158 4.597 4.740 0.026 0.000 0.185 98 N C 1.571 176.735 175.510 -0.578 0.000 1.016 98 N CA 1.556 54.327 53.050 -0.465 0.000 0.863 98 N CB -0.554 37.772 38.487 -0.269 0.000 0.983 98 N HN 0.269 nan 8.380 nan 0.000 0.429 99 K N 0.572 120.584 120.400 -0.648 0.000 2.057 99 K HA 0.078 4.414 4.320 0.026 0.000 0.206 99 K C 2.029 177.864 176.600 -1.276 0.000 1.050 99 K CA 0.600 56.220 56.287 -1.113 0.000 0.935 99 K CB -0.021 31.791 32.500 -1.146 0.000 0.715 99 K HN 0.103 nan 8.250 nan 0.000 0.439 100 L N 0.226 121.007 121.223 -0.736 0.000 2.156 100 L HA -0.136 4.220 4.340 0.026 0.000 0.208 100 L C 2.218 178.851 176.870 -0.394 0.000 1.095 100 L CA 0.654 55.293 54.840 -0.335 0.000 0.770 100 L CB -0.319 41.504 42.059 -0.394 0.000 0.914 100 L HN 0.008 nan 8.230 nan 0.000 0.439 101 V N -0.683 118.784 119.914 -0.744 0.000 2.358 101 V HA -0.239 3.897 4.120 0.026 0.000 0.246 101 V C 2.547 178.423 176.094 -0.364 0.000 1.047 101 V CA 1.874 63.782 62.300 -0.652 0.000 1.035 101 V CB -0.008 31.313 31.823 -0.838 0.000 0.658 101 V HN 0.390 nan 8.190 nan 0.000 0.452 102 S N -0.952 114.502 115.700 -0.409 0.000 2.344 102 S HA -0.197 4.289 4.470 0.026 0.000 0.217 102 S C 1.618 176.157 174.600 -0.101 0.000 1.033 102 S CA 1.703 59.734 58.200 -0.280 0.000 1.017 102 S CB -0.455 62.504 63.200 -0.401 0.000 0.941 102 S HN 0.682 nan 8.310 nan 0.000 0.430 103 W N 0.364 121.604 121.300 -0.101 0.000 2.350 103 W HA -0.003 4.672 4.660 0.025 0.000 0.289 103 W C 1.483 177.760 176.519 -0.405 0.000 1.215 103 W CA 0.602 57.810 57.345 -0.227 0.000 1.236 103 W CB -1.086 28.250 29.460 -0.207 0.000 1.130 103 W HN 0.454 nan 8.180 nan 0.000 0.541 104 Y N -0.535 119.890 120.300 0.208 0.000 2.425 104 Y HA 0.121 4.686 4.550 0.025 0.000 0.261 104 Y C 1.359 177.279 175.900 0.034 0.000 1.084 104 Y CA 0.905 59.107 58.100 0.171 0.000 1.248 104 Y CB -0.166 38.446 38.460 0.254 0.000 1.270 104 Y HN -0.109 nan 8.280 nan 0.000 0.524 105 T N -0.877 113.699 114.554 0.037 0.000 0.541 105 T HA -0.238 4.128 4.350 0.026 0.000 0.774 105 T C -0.824 173.798 174.700 -0.129 0.000 0.992 105 T CA -0.198 61.867 62.100 -0.058 0.000 4.077 105 T CB -0.866 68.000 68.868 -0.002 0.000 2.303 105 T HN 0.194 nan 8.240 nan 0.000 0.398 106 L N 0.272 121.425 121.223 -0.116 0.000 2.354 106 L HA 0.802 5.158 4.340 0.026 0.000 0.269 106 L C 0.488 177.333 176.870 -0.042 0.000 1.005 106 L CA -1.186 53.584 54.840 -0.117 0.000 0.819 106 L CB 1.748 43.759 42.059 -0.080 0.000 1.311 106 L HN 1.015 nan 8.230 nan 0.000 0.423 107 M N 2.890 122.471 119.600 -0.032 0.000 2.249 107 M HA 0.252 4.747 4.480 0.026 0.000 0.340 107 M C 0.935 177.241 176.300 0.010 0.000 1.166 107 M CA 0.561 55.863 55.300 0.003 0.000 1.115 107 M CB 0.659 33.265 32.600 0.010 0.000 1.606 107 M HN 0.918 nan 8.290 nan 0.000 0.448 111 E N 2.543 122.755 120.200 0.020 0.000 2.250 111 E HA 0.537 4.903 4.350 0.026 0.000 0.265 111 E C -2.230 174.391 176.600 0.034 0.000 1.033 111 E CA -1.669 54.748 56.400 0.028 0.000 0.888 111 E CB 1.000 30.705 29.700 0.008 0.000 1.151 111 E HN 0.414 nan 8.360 nan 0.000 0.412 112 P HA 0.253 nan 4.420 nan 0.000 0.274 112 P C -0.367 176.851 177.300 -0.137 0.000 1.246 112 P CA -0.091 62.994 63.100 -0.025 0.000 0.795 112 P CB 0.440 32.151 31.700 0.019 0.000 1.006 113 I N 0.590 120.994 120.570 -0.277 0.000 2.361 113 I HA 0.420 4.605 4.170 0.026 0.000 0.282 113 I C 0.162 176.045 176.117 -0.390 0.000 1.075 113 I CA -0.627 60.507 61.300 -0.276 0.000 1.205 113 I CB 0.519 38.365 38.000 -0.256 0.000 1.406 113 I HN 0.240 nan 8.210 nan 0.000 0.481 114 A N 6.953 129.536 122.820 -0.395 0.000 2.274 114 A HA 0.832 5.168 4.320 0.026 0.000 0.309 114 A C -0.131 177.209 177.584 -0.407 0.000 1.226 114 A CA -0.544 51.128 52.037 -0.609 0.000 0.853 114 A CB 0.588 19.288 19.000 -0.500 0.000 1.146 114 A HN 0.554 nan 8.150 nan 0.000 0.518 115 R N 1.880 122.139 120.500 -0.402 0.000 2.795 115 R HA 0.466 4.822 4.340 0.026 0.000 0.275 115 R C -0.919 175.271 176.300 -0.183 0.000 0.981 115 R CA -0.759 55.191 56.100 -0.251 0.000 0.917 115 R CB 1.889 32.049 30.300 -0.233 0.000 1.202 115 R HN 0.726 nan 8.270 nan 0.000 0.469 116 K N 1.065 121.385 120.400 -0.132 0.000 2.110 116 K HA 0.369 4.704 4.320 0.026 0.000 0.263 116 K C -0.166 176.385 176.600 -0.082 0.000 0.975 116 K CA -0.857 55.381 56.287 -0.082 0.000 0.895 116 K CB 1.949 34.406 32.500 -0.071 0.000 1.060 116 K HN 0.202 nan 8.250 nan 0.000 0.448 117 V N 3.058 122.941 119.914 -0.052 0.000 2.455 117 V HA 0.095 4.230 4.120 0.026 0.000 0.273 117 V C 0.261 176.317 176.094 -0.063 0.000 1.045 117 V CA -0.489 61.756 62.300 -0.092 0.000 0.976 117 V CB 0.878 32.658 31.823 -0.072 0.000 0.993 117 V HN 0.569 nan 8.190 nan 0.000 0.475 118 V N 2.457 122.327 119.914 -0.074 0.000 2.864 118 V HA 0.703 4.838 4.120 0.026 0.000 0.314 118 V C -0.410 175.654 176.094 -0.050 0.000 1.073 118 V CA -0.831 61.436 62.300 -0.054 0.000 0.956 118 V CB 2.085 33.877 31.823 -0.051 0.000 1.023 118 V HN 0.818 nan 8.190 nan 0.000 0.435 119 E N 2.181 122.360 120.200 -0.036 0.000 2.231 119 E HA 0.444 4.809 4.350 0.026 0.000 0.277 119 E C -1.029 175.556 176.600 -0.025 0.000 0.999 119 E CA -0.578 55.804 56.400 -0.030 0.000 0.827 119 E CB 2.008 31.695 29.700 -0.021 0.000 1.101 119 E HN 0.756 nan 8.360 nan 0.000 0.393 120 Q N 1.444 121.231 119.800 -0.021 0.000 2.321 120 Q HA 0.363 4.719 4.340 0.026 0.000 0.270 120 Q C -0.674 175.324 176.000 -0.004 0.000 1.032 120 Q CA -0.685 55.110 55.803 -0.013 0.000 0.784 120 Q CB 1.825 30.553 28.738 -0.015 0.000 1.264 120 Q HN 0.761 nan 8.270 nan 0.000 0.448 121 G N 3.257 112.059 108.800 0.005 0.000 2.441 121 G HA2 0.412 4.388 3.960 0.026 0.000 0.243 121 G HA3 0.412 4.388 3.960 0.026 0.000 0.243 121 G C -0.594 174.325 174.900 0.031 0.000 1.281 121 G CA -0.075 45.035 45.100 0.017 0.000 0.854 121 G HN 0.627 nan 8.290 nan 0.000 0.560 122 M N 1.148 120.773 119.600 0.041 0.000 2.470 122 M HA 0.419 4.915 4.480 0.026 0.000 0.285 122 M C -1.777 174.584 176.300 0.101 0.000 1.213 122 M CA -0.774 54.565 55.300 0.064 0.000 0.901 122 M CB 2.912 35.527 32.600 0.026 0.000 1.718 122 M HN 0.490 nan 8.290 nan 0.000 0.469 123 F N 4.617 124.569 119.950 0.003 0.000 2.404 123 F HA 0.693 5.236 4.527 0.026 0.000 0.354 123 F C -0.661 175.147 175.800 0.013 0.000 1.122 123 F CA -0.354 57.651 58.000 0.008 0.000 1.080 123 F CB 0.705 39.709 39.000 0.007 0.000 1.131 123 F HN 0.321 nan 8.300 nan 0.000 0.471 124 V N 2.462 122.047 119.914 -0.549 0.000 3.156 124 V HA 0.689 4.825 4.120 0.026 0.000 0.311 124 V C -1.383 174.438 176.094 -0.456 0.000 1.208 124 V CA -1.245 60.855 62.300 -0.334 0.000 1.063 124 V CB 1.978 33.702 31.823 -0.165 0.000 1.098 124 V HN 0.616 nan 8.190 nan 0.000 0.452 125 K N 0.746 121.032 120.400 -0.191 0.000 2.413 125 K HA 0.593 4.929 4.320 0.026 0.000 0.257 125 K C -1.251 175.335 176.600 -0.023 0.000 0.946 125 K CA -0.378 55.840 56.287 -0.115 0.000 0.823 125 K CB 0.998 33.470 32.500 -0.046 0.000 1.109 125 K HN 1.037 nan 8.250 nan 0.000 0.427 126 H N 1.589 120.595 119.070 -0.106 0.000 2.466 126 H HA 0.434 5.005 4.556 0.026 0.000 0.338 126 H C -0.894 174.413 175.328 -0.036 0.000 1.091 126 H CA -0.592 55.417 56.048 -0.065 0.000 1.207 126 H CB 0.740 30.462 29.762 -0.066 0.000 1.466 126 H HN 0.581 nan 8.280 nan 0.000 0.493 127 C N 4.293 123.229 119.300 -0.607 0.000 2.405 127 C HA 0.882 5.358 4.460 0.026 0.000 0.365 127 C C 0.066 174.715 174.990 -0.569 0.000 1.233 127 C CA 0.096 58.853 59.018 -0.436 0.000 2.230 127 C CB -0.302 27.292 27.740 -0.243 0.000 2.443 127 C HN 0.957 nan 8.230 nan 0.000 0.556 128 K N 1.206 121.459 120.400 -0.245 0.000 2.568 128 K HA 0.678 5.014 4.320 0.026 0.000 0.273 128 K C -1.330 175.236 176.600 -0.056 0.000 0.951 128 K CA -0.453 55.764 56.287 -0.118 0.000 0.854 128 K CB 0.551 33.041 32.500 -0.017 0.000 1.424 128 K HN 0.519 nan 8.250 nan 0.000 0.427 129 V N 2.349 122.244 119.914 -0.032 0.000 2.455 129 V HA 0.227 4.363 4.120 0.026 0.000 0.273 129 V C 0.606 176.691 176.094 -0.015 0.000 1.045 129 V CA -0.302 61.982 62.300 -0.028 0.000 0.976 129 V CB 1.179 32.983 31.823 -0.031 0.000 0.993 129 V HN 0.867 nan 8.190 nan 0.000 0.475 130 E N 4.170 124.361 120.200 -0.015 0.000 1.941 130 E HA 0.181 4.546 4.350 0.026 0.000 0.275 130 E C 0.551 177.123 176.600 -0.046 0.000 1.113 130 E CA -0.324 56.076 56.400 0.000 0.000 0.878 130 E CB 1.069 30.782 29.700 0.020 0.000 1.070 130 E HN 0.586 nan 8.360 nan 0.000 0.399 131 V N 4.843 124.701 119.914 -0.093 0.000 2.379 131 V HA -0.148 3.988 4.120 0.026 0.000 0.245 131 V C 0.161 175.974 176.094 -0.468 0.000 1.044 131 V CA 1.217 63.332 62.300 -0.309 0.000 1.036 131 V CB -0.351 31.243 31.823 -0.382 0.000 0.664 131 V HN 0.534 nan 8.190 nan 0.000 0.453 132 Y N -0.412 119.900 120.300 0.020 0.000 2.341 132 Y HA 0.661 5.226 4.550 0.026 0.000 0.338 132 Y C -0.135 175.785 175.900 0.033 0.000 0.965 132 Y CA -0.875 57.240 58.100 0.024 0.000 1.108 132 Y CB 0.954 39.431 38.460 0.027 0.000 1.180 132 Y HN -0.010 nan 8.280 nan 0.000 0.458 133 L N 2.408 123.729 121.223 0.163 0.000 2.360 133 L HA 0.553 4.909 4.340 0.026 0.000 0.271 133 L C 0.147 177.101 176.870 0.140 0.000 1.057 133 L CA -0.869 54.044 54.840 0.122 0.000 0.803 133 L CB 1.242 43.339 42.059 0.063 0.000 1.207 133 L HN 0.555 nan 8.230 nan 0.000 0.445 134 T N 0.915 115.560 114.554 0.151 0.000 2.761 134 T HA 0.100 4.465 4.350 0.026 0.000 0.296 134 T C -0.055 174.744 174.700 0.164 0.000 0.934 134 T CA -0.256 61.938 62.100 0.157 0.000 1.091 134 T CB 0.460 69.426 68.868 0.164 0.000 0.896 134 T HN 0.468 nan 8.240 nan 0.000 0.515 135 E N 3.967 124.241 120.200 0.122 0.000 2.152 135 E HA 0.358 4.724 4.350 0.026 0.000 0.285 135 E C -0.789 175.888 176.600 0.129 0.000 1.043 135 E CA -0.385 56.078 56.400 0.104 0.000 0.839 135 E CB 0.399 30.137 29.700 0.063 0.000 1.069 135 E HN 0.522 nan 8.360 nan 0.000 0.399 136 L N 3.959 125.296 121.223 0.189 0.000 2.342 136 L HA 0.485 4.840 4.340 0.026 0.000 0.271 136 L C -0.111 176.849 176.870 0.150 0.000 1.008 136 L CA -1.023 53.918 54.840 0.168 0.000 0.818 136 L CB 1.818 44.008 42.059 0.218 0.000 1.296 136 L HN 0.365 nan 8.230 nan 0.000 0.427 137 K N 2.926 123.381 120.400 0.091 0.000 2.156 137 K HA 0.684 5.020 4.320 0.026 0.000 0.271 137 K C -1.253 175.420 176.600 0.121 0.000 0.995 137 K CA -0.390 55.952 56.287 0.092 0.000 0.890 137 K CB 1.350 33.877 32.500 0.046 0.000 1.073 137 K HN 0.363 nan 8.250 nan 0.000 0.454 138 L N 2.884 124.223 121.223 0.193 0.000 2.381 138 L HA 0.667 5.022 4.340 0.026 0.000 0.268 138 L C -0.500 176.564 176.870 0.323 0.000 0.997 138 L CA -0.995 54.015 54.840 0.284 0.000 0.818 138 L CB 1.583 43.914 42.059 0.453 0.000 1.310 138 L HN 0.830 nan 8.230 nan 0.000 0.416 139 C N -0.795 118.544 119.300 0.065 0.000 3.311 139 C HA 0.602 5.078 4.460 0.026 0.000 0.325 139 C C -0.789 173.906 174.990 -0.493 0.000 1.352 139 C CA -0.887 58.001 59.018 -0.216 0.000 1.308 139 C CB 1.880 29.596 27.740 -0.041 0.000 1.619 139 C HN 0.879 nan 8.230 nan 0.000 0.469 140 E N 0.913 120.752 120.200 -0.603 0.000 2.242 140 E HA 0.187 4.552 4.350 0.026 0.000 0.275 140 E C 0.317 176.837 176.600 -0.132 0.000 1.002 140 E CA -0.198 55.970 56.400 -0.387 0.000 0.841 140 E CB 1.667 31.136 29.700 -0.386 0.000 1.109 140 E HN 0.754 nan 8.360 nan 0.000 0.394 141 N N 2.125 120.806 118.700 -0.032 0.000 2.094 141 N HA -0.171 4.584 4.740 0.026 0.000 0.191 141 N C 1.723 177.225 175.510 -0.014 0.000 1.023 141 N CA 1.977 55.029 53.050 0.004 0.000 0.857 141 N CB -0.210 38.281 38.487 0.007 0.000 1.013 141 N HN 0.594 nan 8.380 nan 0.000 0.426 142 G N -1.229 107.560 108.800 -0.018 0.000 2.511 142 G HA2 -0.208 3.767 3.960 0.026 0.000 0.216 142 G HA3 -0.208 3.767 3.960 0.026 0.000 0.216 142 G C 0.692 175.587 174.900 -0.009 0.000 1.218 142 G CA 1.214 46.308 45.100 -0.010 0.000 0.788 142 G HN 0.684 nan 8.290 nan 0.000 0.560 143 N N -0.191 118.499 118.700 -0.017 0.000 2.696 143 N HA 0.597 5.353 4.740 0.026 0.000 0.246 143 N C 0.818 176.321 175.510 -0.013 0.000 1.057 143 N CA -0.273 52.776 53.050 -0.002 0.000 0.867 143 N CB 0.581 39.079 38.487 0.019 0.000 1.141 143 N HN 0.175 nan 8.380 nan 0.000 0.517 144 M N 0.250 119.849 119.600 -0.002 0.000 2.562 144 M HA -0.046 4.450 4.480 0.026 0.000 0.257 144 M C 2.579 178.892 176.300 0.021 0.000 1.099 144 M CA 1.287 56.590 55.300 0.004 0.000 1.099 144 M CB -0.117 32.496 32.600 0.022 0.000 1.427 144 M HN 0.838 nan 8.290 nan 0.000 0.489 145 N N 1.063 119.780 118.700 0.027 0.000 2.223 145 N HA -0.134 4.622 4.740 0.026 0.000 0.185 145 N C 0.897 176.438 175.510 0.051 0.000 1.016 145 N CA 1.008 54.078 53.050 0.034 0.000 0.863 145 N CB -0.722 37.783 38.487 0.031 0.000 0.983 145 N HN 0.532 nan 8.380 nan 0.000 0.429 146 N N 0.063 118.804 118.700 0.069 0.000 2.415 146 N HA 0.415 5.170 4.740 0.026 0.000 0.250 146 N C -0.869 174.739 175.510 0.164 0.000 1.127 146 N CA 0.020 53.141 53.050 0.118 0.000 0.945 146 N CB 0.414 38.992 38.487 0.151 0.000 1.196 146 N HN 0.412 nan 8.380 nan 0.000 0.499 147 V N 3.251 123.251 119.914 0.144 0.000 2.417 147 V HA 0.527 4.663 4.120 0.026 0.000 0.291 147 V C -0.078 176.110 176.094 0.156 0.000 1.024 147 V CA -0.601 61.795 62.300 0.160 0.000 0.861 147 V CB 1.834 33.714 31.823 0.095 0.000 0.985 147 V HN 0.300 nan 8.190 nan 0.000 0.436 148 V N 4.145 124.183 119.914 0.208 0.000 2.513 148 V HA 0.739 4.875 4.120 0.026 0.000 0.299 148 V C 0.511 176.665 176.094 0.100 0.000 1.035 148 V CA -0.265 62.095 62.300 0.101 0.000 0.889 148 V CB 2.133 33.940 31.823 -0.026 0.000 0.988 148 V HN 1.039 nan 8.190 nan 0.000 0.440 149 T N 2.684 117.266 114.554 0.047 0.000 2.770 149 T HA 0.804 5.169 4.350 0.026 0.000 0.283 149 T C -0.556 174.142 174.700 -0.004 0.000 0.988 149 T CA -0.783 61.344 62.100 0.046 0.000 0.957 149 T CB 1.551 70.439 68.868 0.034 0.000 0.930 149 T HN 0.602 nan 8.240 nan 0.000 0.443 150 R N 1.313 121.811 120.500 -0.003 0.000 2.795 150 R HA 0.614 4.970 4.340 0.026 0.000 0.275 150 R C -0.698 175.440 176.300 -0.269 0.000 0.981 150 R CA -0.900 55.080 56.100 -0.199 0.000 0.917 150 R CB 1.793 31.877 30.300 -0.359 0.000 1.202 150 R HN 0.640 nan 8.270 nan 0.000 0.469 151 R N 2.056 122.328 120.500 -0.381 0.000 2.346 151 R HA 0.423 4.779 4.340 0.026 0.000 0.311 151 R C -1.088 174.933 176.300 -0.464 0.000 0.983 151 R CA -0.278 55.673 56.100 -0.247 0.000 0.880 151 R CB 0.943 31.175 30.300 -0.113 0.000 1.100 151 R HN 0.331 nan 8.270 nan 0.000 0.453 152 F N -0.271 119.696 119.950 0.028 0.000 2.577 152 F HA 0.275 4.817 4.527 0.026 0.000 0.318 152 F C 0.565 176.384 175.800 0.031 0.000 1.065 152 F CA -0.797 57.218 58.000 0.025 0.000 0.929 152 F CB 2.093 41.107 39.000 0.023 0.000 1.237 152 F HN 0.327 nan 8.300 nan 0.000 0.468 153 S N 1.404 117.236 115.700 0.221 0.000 2.548 153 S HA 0.175 4.661 4.470 0.026 0.000 0.277 153 S C 0.985 175.667 174.600 0.136 0.000 1.315 153 S CA -0.491 57.792 58.200 0.138 0.000 1.050 153 S CB 0.753 64.011 63.200 0.096 0.000 0.918 153 S HN 0.730 nan 8.310 nan 0.000 0.497 154 K N 3.203 123.669 120.400 0.109 0.000 2.360 154 K HA -0.077 4.258 4.320 0.026 0.000 0.201 154 K C 1.813 178.455 176.600 0.070 0.000 1.046 154 K CA 1.303 57.644 56.287 0.090 0.000 0.940 154 K CB -0.236 32.318 32.500 0.090 0.000 0.748 154 K HN 0.709 nan 8.250 nan 0.000 0.465 155 A N 1.051 123.912 122.820 0.067 0.000 2.178 155 A HA -0.013 4.323 4.320 0.026 0.000 0.211 155 A C 0.004 177.619 177.584 0.051 0.000 1.157 155 A CA 0.150 52.221 52.037 0.056 0.000 0.780 155 A CB 0.108 19.137 19.000 0.048 0.000 0.828 155 A HN 0.087 nan 8.150 nan 0.000 0.476 156 D N 1.670 122.106 120.400 0.059 0.000 2.414 156 D HA 0.282 4.938 4.640 0.026 0.000 0.242 156 D C 0.849 177.154 176.300 0.009 0.000 1.129 156 D CA 0.718 54.747 54.000 0.048 0.000 0.885 156 D CB 1.089 41.941 40.800 0.086 0.000 1.198 156 D HN 0.413 nan 8.370 nan 0.000 0.437 157 T N -0.957 113.597 114.554 0.001 0.000 2.847 157 T HA 0.206 4.572 4.350 0.026 0.000 0.279 157 T C 1.731 176.399 174.700 -0.054 0.000 0.984 157 T CA -0.868 61.221 62.100 -0.018 0.000 0.988 157 T CB 0.801 69.665 68.868 -0.007 0.000 1.040 157 T HN 0.068 nan 8.240 nan 0.000 0.528 158 I N 0.841 121.372 120.570 -0.065 0.000 2.163 158 I HA -0.105 4.081 4.170 0.026 0.000 0.243 158 I C 2.304 178.375 176.117 -0.078 0.000 1.085 158 I CA 1.424 62.668 61.300 -0.094 0.000 1.347 158 I CB -1.672 36.271 38.000 -0.096 0.000 1.044 158 I HN 0.866 nan 8.210 nan 0.000 0.408 159 D N 0.714 121.084 120.400 -0.051 0.000 2.133 159 D HA -0.224 4.432 4.640 0.026 0.000 0.192 159 D C 2.230 178.519 176.300 -0.018 0.000 1.001 159 D CA 2.631 56.612 54.000 -0.031 0.000 0.844 159 D CB 0.128 40.916 40.800 -0.019 0.000 0.944 159 D HN 0.460 nan 8.370 nan 0.000 0.447 160 T N -1.746 112.801 114.554 -0.012 0.000 2.737 160 T HA -0.178 4.188 4.350 0.026 0.000 0.265 160 T C 2.217 176.924 174.700 0.013 0.000 1.038 160 T CA 1.345 63.453 62.100 0.013 0.000 1.144 160 T CB -1.055 67.830 68.868 0.029 0.000 0.866 160 T HN 0.116 nan 8.240 nan 0.000 0.434 161 I N 1.788 122.320 120.570 -0.064 0.000 2.208 161 I HA -0.128 4.058 4.170 0.026 0.000 0.245 161 I C 2.748 178.815 176.117 -0.083 0.000 1.097 161 I CA 2.051 63.239 61.300 -0.188 0.000 1.363 161 I CB -1.039 36.682 38.000 -0.465 0.000 1.051 161 I HN 0.628 nan 8.210 nan 0.000 0.413 162 E N -0.131 120.036 120.200 -0.055 0.000 2.051 162 E HA -0.263 4.102 4.350 0.026 0.000 0.192 162 E C 2.294 178.922 176.600 0.047 0.000 0.991 162 E CA 1.332 57.729 56.400 -0.005 0.000 0.799 162 E CB -0.073 29.613 29.700 -0.023 0.000 0.748 162 E HN 0.493 nan 8.360 nan 0.000 0.449 163 K N -0.062 120.364 120.400 0.043 0.000 2.063 163 K HA -0.190 4.146 4.320 0.026 0.000 0.208 163 K C 2.271 178.920 176.600 0.082 0.000 1.048 163 K CA 1.787 58.109 56.287 0.058 0.000 0.928 163 K CB -0.856 31.671 32.500 0.046 0.000 0.713 163 K HN 0.322 nan 8.250 nan 0.000 0.442 164 E N 1.684 121.949 120.200 0.108 0.000 2.072 164 E HA -0.064 4.302 4.350 0.026 0.000 0.191 164 E C 2.149 178.844 176.600 0.159 0.000 0.985 164 E CA 1.205 57.694 56.400 0.148 0.000 0.801 164 E CB -0.766 29.089 29.700 0.260 0.000 0.750 164 E HN 0.372 nan 8.360 nan 0.000 0.452 165 I N 0.103 120.786 120.570 0.188 0.000 2.286 165 I HA -0.234 3.951 4.170 0.026 0.000 0.248 165 I C 2.862 179.143 176.117 0.273 0.000 1.115 165 I CA 1.264 62.717 61.300 0.254 0.000 1.392 165 I CB -0.149 38.005 38.000 0.257 0.000 1.065 165 I HN 0.182 nan 8.210 nan 0.000 0.418 166 R N 0.952 121.564 120.500 0.187 0.000 2.096 166 R HA -0.177 4.179 4.340 0.026 0.000 0.235 166 R C 2.682 179.057 176.300 0.125 0.000 1.127 166 R CA 1.791 57.990 56.100 0.164 0.000 0.968 166 R CB -0.491 29.876 30.300 0.112 0.000 0.861 166 R HN 0.378 nan 8.270 nan 0.000 0.440 167 K N 1.230 121.681 120.400 0.086 0.000 2.057 167 K HA -0.095 4.240 4.320 0.026 0.000 0.206 167 K C 1.926 178.527 176.600 0.003 0.000 1.050 167 K CA 1.544 57.857 56.287 0.044 0.000 0.935 167 K CB -0.808 31.713 32.500 0.034 0.000 0.715 167 K HN 0.124 nan 8.250 nan 0.000 0.439 168 I N -0.740 119.806 120.570 -0.041 0.000 2.142 168 I HA -0.137 4.049 4.170 0.026 0.000 0.240 168 I C 1.807 177.730 176.117 -0.323 0.000 1.078 168 I CA 1.338 62.499 61.300 -0.232 0.000 1.343 168 I CB -0.150 37.641 38.000 -0.349 0.000 1.046 168 I HN 0.261 nan 8.210 nan 0.000 0.405 169 F N 1.122 121.104 119.950 0.054 0.000 2.731 169 F HA 0.144 4.687 4.527 0.026 0.000 0.304 169 F C 1.100 176.926 175.800 0.044 0.000 1.133 169 F CA -0.156 57.875 58.000 0.051 0.000 1.380 169 F CB -0.735 38.302 39.000 0.061 0.000 1.079 169 F HN -0.097 nan 8.300 nan 0.000 0.550 170 S N 1.010 116.789 115.700 0.131 0.000 3.572 170 S HA -0.217 4.268 4.470 0.026 0.000 0.394 170 S C -0.180 174.482 174.600 0.102 0.000 0.923 170 S CA 0.091 58.346 58.200 0.091 0.000 1.291 170 S CB -2.104 61.138 63.200 0.071 0.000 0.914 170 S HN 0.329 nan 8.310 nan 0.000 0.545 171 I N 2.760 123.394 120.570 0.107 0.000 2.355 171 I HA 0.353 4.538 4.170 0.026 0.000 0.288 171 I C -1.701 174.455 176.117 0.065 0.000 0.999 171 I CA -2.209 59.146 61.300 0.092 0.000 1.163 171 I CB 1.252 39.320 38.000 0.114 0.000 1.316 171 I HN 0.049 nan 8.210 nan 0.000 0.454 172 P HA 0.111 nan 4.420 nan 0.000 0.268 172 P C 0.538 177.858 177.300 0.033 0.000 1.205 172 P CA 0.080 63.201 63.100 0.034 0.000 0.771 172 P CB 0.581 32.296 31.700 0.024 0.000 0.858 173 D N 1.427 121.845 120.400 0.029 0.000 2.265 173 D HA -0.158 4.497 4.640 0.026 0.000 0.208 173 D C 1.780 178.092 176.300 0.020 0.000 0.977 173 D CA 1.879 55.896 54.000 0.027 0.000 0.871 173 D CB -0.705 40.109 40.800 0.024 0.000 0.925 173 D HN 0.613 nan 8.370 nan 0.000 0.485 174 E N -0.554 119.653 120.200 0.013 0.000 2.358 174 E HA 0.158 4.524 4.350 0.026 0.000 0.195 174 E C 1.381 177.979 176.600 -0.004 0.000 1.010 174 E CA 0.796 57.198 56.400 0.003 0.000 0.856 174 E CB -0.321 29.379 29.700 -0.000 0.000 0.795 174 E HN 0.467 nan 8.360 nan 0.000 0.504 175 K N 0.719 121.120 120.400 0.002 0.000 2.201 175 K HA 0.297 4.633 4.320 0.026 0.000 0.278 175 K C -0.473 176.129 176.600 0.003 0.000 1.027 175 K CA -0.466 55.815 56.287 -0.010 0.000 0.909 175 K CB 0.988 33.488 32.500 0.001 0.000 1.062 175 K HN 0.615 nan 8.250 nan 0.000 0.465 176 E N 1.659 121.841 120.200 -0.030 0.000 2.366 176 E HA 0.210 4.576 4.350 0.026 0.000 0.266 176 E C -0.249 176.417 176.600 0.109 0.000 1.051 176 E CA 0.085 56.495 56.400 0.017 0.000 0.884 176 E CB 1.257 30.935 29.700 -0.036 0.000 1.006 176 E HN 0.642 nan 8.360 nan 0.000 0.417 177 T N 2.145 116.848 114.554 0.248 0.000 2.778 177 T HA 0.629 4.995 4.350 0.026 0.000 0.293 177 T C -1.662 173.213 174.700 0.292 0.000 1.144 177 T CA -0.808 61.493 62.100 0.336 0.000 1.010 177 T CB 1.020 69.993 68.868 0.174 0.000 1.325 177 T HN 0.650 nan 8.240 nan 0.000 0.515 178 R N 1.220 121.772 120.500 0.087 0.000 2.634 178 R HA 0.701 5.057 4.340 0.026 0.000 0.263 178 R C -2.357 173.764 176.300 -0.298 0.000 1.060 178 R CA -0.936 55.022 56.100 -0.236 0.000 0.898 178 R CB 0.828 30.783 30.300 -0.575 0.000 1.253 178 R HN 0.490 nan 8.270 nan 0.000 0.461 179 L N 1.734 122.705 121.223 -0.419 0.000 2.334 179 L HA 0.693 5.048 4.340 0.026 0.000 0.273 179 L C -1.546 175.016 176.870 -0.513 0.000 1.013 179 L CA -0.245 54.410 54.840 -0.309 0.000 0.816 179 L CB 1.614 43.576 42.059 -0.162 0.000 1.278 179 L HN 0.709 nan 8.230 nan 0.000 0.431 180 W N 2.315 123.622 121.300 0.011 0.000 2.882 180 W HA 0.487 5.162 4.660 0.026 0.000 0.345 180 W C -0.478 176.037 176.519 -0.007 0.000 1.125 180 W CA -0.511 56.870 57.345 0.060 0.000 1.167 180 W CB 1.194 30.809 29.460 0.259 0.000 1.431 180 W HN 0.419 nan 8.180 nan 0.000 0.543 181 N N 2.287 121.127 118.700 0.235 0.000 2.511 181 N HA 0.141 4.897 4.740 0.026 0.000 0.249 181 N C -0.963 174.482 175.510 -0.109 0.000 0.971 181 N CA -0.466 52.577 53.050 -0.011 0.000 0.938 181 N CB 0.780 39.235 38.487 -0.053 0.000 1.131 181 N HN 0.262 nan 8.380 nan 0.000 0.505 182 K N 3.506 123.724 120.400 -0.305 0.000 2.234 182 K HA 0.169 4.505 4.320 0.026 0.000 0.282 182 K C -0.779 175.517 176.600 -0.507 0.000 1.039 182 K CA -0.073 55.883 56.287 -0.553 0.000 0.928 182 K CB 0.510 32.613 32.500 -0.662 0.000 1.039 182 K HN 0.484 nan 8.250 nan 0.000 0.470 183 Y N 1.530 121.640 120.300 -0.316 0.000 2.719 183 Y HA 0.337 4.902 4.550 0.026 0.000 0.335 183 Y C 0.949 176.753 175.900 -0.161 0.000 1.198 183 Y CA -0.885 57.112 58.100 -0.171 0.000 1.274 183 Y CB 0.780 39.177 38.460 -0.104 0.000 1.500 183 Y HN 0.341 nan 8.280 nan 0.000 0.616 184 M N 1.164 120.831 119.600 0.112 0.000 2.235 184 M HA 0.312 4.807 4.480 0.026 0.000 0.351 184 M C 0.388 176.707 176.300 0.031 0.000 1.178 184 M CA 0.412 55.735 55.300 0.038 0.000 1.143 184 M CB 0.456 33.084 32.600 0.046 0.000 1.530 184 M HN 0.949 nan 8.290 nan 0.000 0.461 185 S N 1.746 117.455 115.700 0.015 0.000 3.667 185 S HA -0.126 4.360 4.470 0.026 0.000 0.405 185 S C 0.651 175.279 174.600 0.046 0.000 0.913 185 S CA 1.246 59.461 58.200 0.025 0.000 1.288 185 S CB -2.638 60.575 63.200 0.020 0.000 0.905 185 S HN 1.534 nan 8.310 nan 0.000 0.550 186 N N -1.917 116.827 118.700 0.074 0.000 2.714 186 N HA -0.052 4.704 4.740 0.026 0.000 0.250 186 N C 0.430 176.085 175.510 0.242 0.000 1.117 186 N CA 2.082 55.254 53.050 0.203 0.000 0.719 186 N CB -2.268 36.306 38.487 0.144 0.000 1.081 186 N HN 1.988 nan 8.380 nan 0.000 0.557 187 T N -0.096 114.520 114.554 0.104 0.000 2.744 187 T HA 0.656 5.021 4.350 0.026 0.000 0.291 187 T C -0.516 174.251 174.700 0.111 0.000 0.957 187 T CA -0.026 62.147 62.100 0.122 0.000 1.002 187 T CB 0.113 68.998 68.868 0.027 0.000 0.919 187 T HN 0.389 nan 8.240 nan 0.000 0.468 188 F N 1.919 121.897 119.950 0.046 0.000 2.499 188 F HA 0.319 4.862 4.527 0.026 0.000 0.333 188 F C 0.501 176.465 175.800 0.274 0.000 1.138 188 F CA -1.040 57.015 58.000 0.091 0.000 0.945 188 F CB 1.578 40.396 39.000 -0.304 0.000 1.181 188 F HN 0.492 nan 8.300 nan 0.000 0.435 189 E N 6.454 126.967 120.200 0.523 0.000 2.167 189 E HA 0.275 4.640 4.350 0.026 0.000 0.284 189 E C -2.520 174.330 176.600 0.418 0.000 1.016 189 E CA -2.218 54.431 56.400 0.416 0.000 0.817 189 E CB 1.198 31.101 29.700 0.339 0.000 1.080 189 E HN 0.142 nan 8.360 nan 0.000 0.397 190 P HA 0.053 nan 4.420 nan 0.000 0.276 190 P C -0.486 176.694 177.300 -0.200 0.000 1.235 190 P CA 0.082 63.049 63.100 -0.221 0.000 0.772 190 P CB 0.588 32.152 31.700 -0.226 0.000 0.871 191 L N 4.049 125.082 121.223 -0.317 0.000 2.701 191 L HA 0.220 4.576 4.340 0.026 0.000 0.237 191 L C 0.961 177.692 176.870 -0.231 0.000 1.204 191 L CA -0.276 54.439 54.840 -0.208 0.000 1.109 191 L CB -0.435 41.519 42.059 -0.175 0.000 1.409 191 L HN 0.351 nan 8.230 nan 0.000 0.428 192 N N 0.116 118.693 118.700 -0.205 0.000 2.279 192 N HA 0.022 4.778 4.740 0.026 0.000 0.226 192 N C -0.050 175.392 175.510 -0.113 0.000 1.126 192 N CA -0.298 52.644 53.050 -0.180 0.000 0.846 192 N CB 0.314 38.683 38.487 -0.197 0.000 1.050 192 N HN 0.250 nan 8.380 nan 0.000 0.502 193 K N 1.090 121.434 120.400 -0.095 0.000 2.484 193 K HA 0.265 4.600 4.320 0.026 0.000 0.226 193 K C -2.039 174.522 176.600 -0.065 0.000 1.031 193 K CA -1.534 54.712 56.287 -0.067 0.000 1.026 193 K CB 2.028 34.495 32.500 -0.054 0.000 1.412 193 K HN -0.027 nan 8.250 nan 0.000 0.492 194 P HA -0.107 nan 4.420 nan 0.000 0.221 194 P C 0.218 177.494 177.300 -0.039 0.000 1.150 194 P CA 0.991 64.058 63.100 -0.054 0.000 0.800 194 P CB 0.346 32.019 31.700 -0.045 0.000 0.787 195 D N -1.243 119.137 120.400 -0.032 0.000 2.349 195 D HA 0.051 4.706 4.640 0.026 0.000 0.215 195 D C 0.344 176.636 176.300 -0.014 0.000 1.016 195 D CA 0.447 54.435 54.000 -0.020 0.000 0.870 195 D CB -0.059 40.729 40.800 -0.020 0.000 0.917 195 D HN 0.104 nan 8.370 nan 0.000 0.524 196 S N 0.888 116.575 115.700 -0.022 0.000 2.564 196 S HA 0.176 4.662 4.470 0.026 0.000 0.278 196 S C 0.815 175.410 174.600 -0.008 0.000 1.333 196 S CA -0.401 57.793 58.200 -0.011 0.000 1.048 196 S CB 1.177 64.365 63.200 -0.019 0.000 0.900 196 S HN 0.301 nan 8.310 nan 0.000 0.505 197 T N -1.272 113.290 114.554 0.013 0.000 2.868 197 T HA 0.427 4.793 4.350 0.026 0.000 0.292 197 T C 1.806 176.506 174.700 -0.001 0.000 1.028 197 T CA -0.295 61.814 62.100 0.015 0.000 1.059 197 T CB 0.251 69.145 68.868 0.043 0.000 0.991 197 T HN 0.513 nan 8.240 nan 0.000 0.531 198 I N 0.869 121.431 120.570 -0.013 0.000 2.248 198 I HA -0.028 4.158 4.170 0.026 0.000 0.248 198 I C 3.140 179.258 176.117 0.002 0.000 1.107 198 I CA 2.976 64.257 61.300 -0.033 0.000 1.373 198 I CB -2.428 35.547 38.000 -0.041 0.000 1.055 198 I HN 1.052 nan 8.210 nan 0.000 0.418 199 Q N 0.204 120.025 119.800 0.035 0.000 2.020 199 Q HA -0.316 4.039 4.340 0.026 0.000 0.202 199 Q C 1.970 178.003 176.000 0.055 0.000 0.982 199 Q CA 1.862 57.699 55.803 0.058 0.000 0.838 199 Q CB -1.299 27.481 28.738 0.069 0.000 0.899 199 Q HN 0.855 nan 8.270 nan 0.000 0.423 200 D N -0.161 120.268 120.400 0.048 0.000 2.264 200 D HA 0.079 4.735 4.640 0.026 0.000 0.208 200 D C 1.725 178.043 176.300 0.029 0.000 0.966 200 D CA 1.220 55.248 54.000 0.047 0.000 0.864 200 D CB -0.108 40.723 40.800 0.051 0.000 0.933 200 D HN 0.596 nan 8.370 nan 0.000 0.499 201 A N 0.042 122.868 122.820 0.010 0.000 2.218 201 A HA 0.408 4.744 4.320 0.026 0.000 0.209 201 A C 1.701 179.282 177.584 -0.005 0.000 1.168 201 A CA 0.840 52.871 52.037 -0.009 0.000 0.804 201 A CB -0.135 18.842 19.000 -0.039 0.000 0.834 201 A HN 0.215 nan 8.150 nan 0.000 0.482 202 G N -0.608 108.202 108.800 0.016 0.000 2.182 202 G HA2 -0.190 3.785 3.960 0.026 0.000 0.248 202 G HA3 -0.190 3.785 3.960 0.026 0.000 0.248 202 G C -0.126 174.724 174.900 -0.083 0.000 1.042 202 G CA 0.207 45.330 45.100 0.039 0.000 0.775 202 G HN 0.514 nan 8.290 nan 0.000 0.501 203 L N 0.863 122.025 121.223 -0.102 0.000 2.255 203 L HA 0.609 4.965 4.340 0.026 0.000 0.289 203 L C 0.704 177.503 176.870 -0.119 0.000 1.046 203 L CA -1.408 53.300 54.840 -0.220 0.000 0.816 203 L CB 0.125 42.087 42.059 -0.162 0.000 1.197 203 L HN 0.309 nan 8.230 nan 0.000 0.427 204 Y N 0.363 120.664 120.300 0.002 0.000 2.568 204 Y HA 0.729 5.294 4.550 0.026 0.000 0.327 204 Y C 0.678 176.585 175.900 0.011 0.000 1.163 204 Y CA -1.213 56.894 58.100 0.011 0.000 1.219 204 Y CB -0.116 38.349 38.460 0.009 0.000 1.308 204 Y HN 0.606 nan 8.280 nan 0.000 0.503 208 V N 2.400 122.215 119.914 -0.165 0.000 2.370 208 V HA 0.410 4.545 4.120 0.026 0.000 0.279 208 V C -0.558 175.466 176.094 -0.118 0.000 1.029 208 V CA -0.630 61.602 62.300 -0.113 0.000 0.870 208 V CB 0.942 32.691 31.823 -0.122 0.000 0.984 208 V HN 0.499 nan 8.190 nan 0.000 0.451 209 L N 5.615 126.815 121.223 -0.037 0.000 2.343 209 L HA 0.640 4.995 4.340 0.026 0.000 0.275 209 L C -0.107 176.792 176.870 0.048 0.000 1.056 209 L CA -0.062 54.777 54.840 -0.001 0.000 0.804 209 L CB 1.951 44.015 42.059 0.007 0.000 1.203 209 L HN 0.441 nan 8.230 nan 0.000 0.440 210 V N 4.499 124.489 119.914 0.126 0.000 2.483 210 V HA 0.465 4.601 4.120 0.026 0.000 0.297 210 V C -0.249 175.994 176.094 0.248 0.000 1.027 210 V CA -0.638 61.774 62.300 0.187 0.000 0.855 210 V CB 1.824 33.831 31.823 0.306 0.000 0.995 210 V HN 0.589 nan 8.190 nan 0.000 0.424 211 I N 3.592 124.226 120.570 0.107 0.000 2.385 211 I HA 0.531 4.717 4.170 0.026 0.000 0.294 211 I C -0.046 176.163 176.117 0.152 0.000 0.988 211 I CA 0.035 61.401 61.300 0.111 0.000 1.265 211 I CB 1.268 39.304 38.000 0.060 0.000 1.388 211 I HN 0.799 nan 8.210 nan 0.000 0.480 212 E N 6.682 127.022 120.200 0.232 0.000 2.224 212 E HA 0.313 4.679 4.350 0.026 0.000 0.265 212 E C -1.439 175.380 176.600 0.365 0.000 0.878 212 E CA -0.695 55.885 56.400 0.300 0.000 0.759 212 E CB 1.488 31.456 29.700 0.446 0.000 1.164 212 E HN 0.595 nan 8.360 nan 0.000 0.414 213 Q N 2.666 122.628 119.800 0.270 0.000 2.243 213 Q HA 0.218 4.574 4.340 0.026 0.000 0.252 213 Q C -0.585 175.476 176.000 0.102 0.000 0.909 213 Q CA -0.353 55.560 55.803 0.183 0.000 0.922 213 Q CB 1.801 30.588 28.738 0.082 0.000 1.215 213 Q HN 0.283 nan 8.270 nan 0.000 0.427 214 K N 2.736 122.998 120.400 -0.230 0.000 2.339 214 K HA 0.083 4.418 4.320 0.026 0.000 0.286 214 K C -0.520 175.875 176.600 -0.342 0.000 1.050 214 K CA -0.075 55.780 56.287 -0.720 0.000 0.956 214 K CB 0.446 32.180 32.500 -1.277 0.000 0.990 214 K HN 0.568 nan 8.250 nan 0.000 0.475 215 N N 2.584 121.128 118.700 -0.260 0.000 2.345 215 N HA -0.119 4.636 4.740 0.026 0.000 0.243 215 N C 1.480 176.895 175.510 -0.158 0.000 1.246 215 N CA 0.529 53.492 53.050 -0.146 0.000 0.863 215 N CB 0.630 39.057 38.487 -0.099 0.000 1.096 215 N HN 0.781 nan 8.380 nan 0.000 0.446 216 E N 1.978 122.117 120.200 -0.100 0.000 2.065 216 E HA -0.323 4.042 4.350 0.026 0.000 0.201 216 E C 1.357 177.902 176.600 -0.091 0.000 1.016 216 E CA 2.211 58.560 56.400 -0.085 0.000 0.818 216 E CB -1.125 28.543 29.700 -0.054 0.000 0.749 216 E HN 0.920 nan 8.360 nan 0.000 0.453 217 D N -1.639 118.713 120.400 -0.080 0.000 2.315 217 D HA 0.122 4.777 4.640 0.026 0.000 0.211 217 D C 1.607 177.850 176.300 -0.096 0.000 0.977 217 D CA 1.956 55.913 54.000 -0.072 0.000 0.894 217 D CB -0.462 40.307 40.800 -0.052 0.000 0.910 217 D HN 1.260 nan 8.370 nan 0.000 0.490 218 G N -0.945 107.764 108.800 -0.152 0.000 2.179 218 G HA2 -0.223 3.753 3.960 0.026 0.000 0.220 218 G HA3 -0.223 3.753 3.960 0.026 0.000 0.220 218 G C 0.468 175.226 174.900 -0.237 0.000 0.990 218 G CA 0.454 45.435 45.100 -0.198 0.000 0.646 218 G HN 0.864 nan 8.290 nan 0.000 0.517 219 T N -2.317 112.129 114.554 -0.179 0.000 2.824 219 T HA 0.587 4.953 4.350 0.026 0.000 0.277 219 T C -0.103 174.491 174.700 -0.177 0.000 0.975 219 T CA -0.450 61.589 62.100 -0.102 0.000 0.966 219 T CB 1.582 70.443 68.868 -0.012 0.000 1.054 219 T HN 0.393 nan 8.240 nan 0.000 0.533 220 W N 1.037 122.345 121.300 0.012 0.000 2.529 220 W HA 0.419 5.094 4.660 0.026 0.000 0.321 220 W C -1.797 174.724 176.519 0.002 0.000 1.047 220 W CA -2.369 54.990 57.345 0.023 0.000 1.216 220 W CB 1.672 31.162 29.460 0.051 0.000 1.357 220 W HN 0.537 nan 8.180 nan 0.000 0.489 221 P HA -0.193 nan 4.420 nan 0.000 0.217 221 P C 1.024 178.356 177.300 0.052 0.000 1.148 221 P CA 1.765 64.934 63.100 0.115 0.000 0.828 221 P CB 0.274 32.031 31.700 0.094 0.000 0.783 222 R N -1.703 118.833 120.500 0.060 0.000 2.334 222 R HA 0.369 4.725 4.340 0.026 0.000 0.216 222 R C 0.894 177.172 176.300 -0.037 0.000 0.905 222 R CA 0.480 56.516 56.100 -0.108 0.000 1.064 222 R CB 0.206 30.297 30.300 -0.348 0.000 1.046 222 R HN 0.199 nan 8.270 nan 0.000 0.508 223 G N 0.000 108.867 108.800 0.111 0.000 5.446 223 G HA2 0.000 3.976 3.960 0.026 0.000 0.244 223 G HA3 0.000 3.976 3.960 0.026 0.000 0.244 223 G CA 0.000 45.178 45.100 0.130 0.000 0.502 223 G HN 0.000 nan 8.290 nan 0.000 0.925