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 3e28_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XHQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 D N 1.796 122.208 120.400 0.020 0.000 2.204 2 D HA -0.213 4.427 4.640 -0.000 0.000 0.189 2 D C 1.207 177.521 176.300 0.022 0.000 1.006 2 D CA 1.970 55.981 54.000 0.018 0.000 0.855 2 D CB 0.510 41.316 40.800 0.010 0.000 0.946 2 D HN 0.556 nan 8.370 nan 0.000 0.448 3 K N -0.434 119.975 120.400 0.014 0.000 2.166 3 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 3 K C 2.255 178.854 176.600 -0.003 0.000 1.052 3 K CA -0.074 56.215 56.287 0.002 0.000 0.969 3 K CB 0.368 32.862 32.500 -0.011 0.000 0.761 3 K HN 0.198 nan 8.250 nan 0.000 0.459 4 I N 2.506 123.084 120.570 0.014 0.000 2.226 4 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 4 I C 2.188 178.369 176.117 0.106 0.000 1.100 4 I CA 1.702 63.014 61.300 0.019 0.000 1.374 4 I CB -0.806 37.236 38.000 0.068 0.000 1.057 4 I HN 0.219 nan 8.210 nan 0.000 0.413 5 K N 0.369 120.859 120.400 0.150 0.000 2.418 5 K HA -0.129 4.191 4.320 -0.000 0.000 0.195 5 K C 1.921 178.604 176.600 0.137 0.000 1.035 5 K CA 0.526 56.938 56.287 0.208 0.000 1.003 5 K CB -0.136 32.447 32.500 0.138 0.000 0.793 5 K HN 0.053 nan 8.250 nan 0.000 0.494 6 Q N 1.544 121.388 119.800 0.073 0.000 2.119 6 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 6 Q C 1.894 177.919 176.000 0.041 0.000 0.972 6 Q CA 1.242 57.075 55.803 0.050 0.000 0.847 6 Q CB -0.174 28.577 28.738 0.021 0.000 0.903 6 Q HN 0.508 nan 8.270 nan 0.000 0.433 7 L N -0.827 120.391 121.223 -0.007 0.000 1.994 7 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 7 L C 1.775 178.612 176.870 -0.054 0.000 1.071 7 L CA 1.278 56.064 54.840 -0.090 0.000 0.745 7 L CB -0.286 41.648 42.059 -0.209 0.000 0.892 7 L HN 0.242 nan 8.230 nan 0.000 0.431 8 F N 0.058 120.025 119.950 0.028 0.000 2.161 8 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 8 F C 2.542 178.398 175.800 0.093 0.000 1.089 8 F CA 1.256 59.288 58.000 0.053 0.000 1.282 8 F CB -0.935 38.081 39.000 0.027 0.000 1.010 8 F HN 0.178 nan 8.300 nan 0.000 0.485 9 A N 0.089 123.058 122.820 0.247 0.000 1.898 9 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 9 A C 2.080 179.791 177.584 0.212 0.000 1.181 9 A CA 1.877 54.035 52.037 0.201 0.000 0.620 9 A CB -0.742 18.336 19.000 0.130 0.000 0.819 9 A HN 0.324 nan 8.150 nan 0.000 0.442 10 N N 0.385 119.172 118.700 0.144 0.000 2.188 10 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 10 N C 1.660 177.272 175.510 0.170 0.000 1.018 10 N CA 1.244 54.366 53.050 0.120 0.000 0.858 10 N CB -0.646 37.864 38.487 0.039 0.000 0.989 10 N HN 0.714 nan 8.380 nan 0.000 0.426 11 N N -0.196 118.604 118.700 0.166 0.000 2.084 11 N HA -0.220 4.519 4.740 -0.000 0.000 0.190 11 N C 1.727 177.444 175.510 0.346 0.000 1.030 11 N CA 0.928 54.118 53.050 0.232 0.000 0.849 11 N CB -0.222 38.370 38.487 0.175 0.000 1.012 11 N HN 0.219 nan 8.380 nan 0.000 0.423 12 Y N 2.166 122.586 120.300 0.199 0.000 2.114 12 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 12 Y C 2.954 178.935 175.900 0.135 0.000 1.143 12 Y CA 2.472 60.666 58.100 0.157 0.000 1.135 12 Y CB -0.685 37.847 38.460 0.121 0.000 0.980 12 Y HN 0.214 nan 8.280 nan 0.000 0.499 13 S N -1.068 114.751 115.700 0.198 0.000 2.402 13 S HA -0.249 4.221 4.470 -0.000 0.000 0.229 13 S C 1.796 176.434 174.600 0.062 0.000 1.021 13 S CA 0.966 59.216 58.200 0.084 0.000 0.974 13 S CB -1.393 61.893 63.200 0.144 0.000 0.800 13 S HN 0.723 nan 8.310 nan 0.000 0.484 14 W N 2.923 124.200 121.300 -0.039 0.000 2.333 14 W HA -0.040 4.620 4.660 -0.000 0.000 0.316 14 W C 2.591 179.060 176.519 -0.083 0.000 1.215 14 W CA 1.617 58.933 57.345 -0.049 0.000 1.278 14 W CB -0.828 28.614 29.460 -0.030 0.000 1.154 14 W HN 0.309 nan 8.180 nan 0.000 0.486 15 A N -0.112 122.593 122.820 -0.191 0.000 1.933 15 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 15 A C 1.924 179.242 177.584 -0.444 0.000 1.175 15 A CA 1.770 53.508 52.037 -0.499 0.000 0.628 15 A CB -0.795 18.105 19.000 -0.165 0.000 0.814 15 A HN 0.409 nan 8.150 nan 0.000 0.444 16 Q N -0.466 119.087 119.800 -0.412 0.000 2.046 16 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 16 Q C 2.197 178.036 176.000 -0.269 0.000 0.975 16 Q CA 1.744 57.332 55.803 -0.358 0.000 0.836 16 Q CB -0.554 27.940 28.738 -0.407 0.000 0.896 16 Q HN 0.750 nan 8.270 nan 0.000 0.428 17 R N -0.654 119.699 120.500 -0.245 0.000 2.105 17 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 17 R C 0.686 176.836 176.300 -0.250 0.000 1.135 17 R CA 0.656 56.641 56.100 -0.192 0.000 0.967 17 R CB 0.114 30.340 30.300 -0.124 0.000 0.861 17 R HN 0.152 nan 8.270 nan 0.000 0.442 33 Q N 1.944 121.297 119.800 -0.745 0.000 2.443 33 Q HA 0.294 4.634 4.340 -0.000 0.000 0.258 33 Q C -1.191 174.435 176.000 -0.624 0.000 0.967 33 Q CA -0.490 54.869 55.803 -0.740 0.000 0.951 33 Q CB 2.088 30.673 28.738 -0.254 0.000 1.459 33 Q HN 0.895 nan 8.270 nan 0.000 0.415 34 T N 0.608 114.838 114.554 -0.540 0.000 2.814 34 T HA 0.487 4.837 4.350 -0.000 0.000 0.297 34 T C -2.442 171.975 174.700 -0.471 0.000 0.956 34 T CA -1.300 60.596 62.100 -0.339 0.000 1.123 34 T CB 0.635 69.355 68.868 -0.246 0.000 0.902 34 T HN 0.163 nan 8.240 nan 0.000 0.528 35 P HA 0.279 nan 4.420 nan 0.000 0.272 35 P C -0.095 176.958 177.300 -0.412 0.000 1.223 35 P CA -0.388 62.570 63.100 -0.236 0.000 0.784 35 P CB 0.472 32.126 31.700 -0.076 0.000 0.923 36 H N -0.935 118.117 119.070 -0.030 0.000 3.046 36 H HA 0.265 4.821 4.556 -0.000 0.000 0.262 36 H C -0.453 174.619 175.328 -0.428 0.000 1.044 36 H CA 0.176 56.051 56.048 -0.288 0.000 1.209 36 H CB 0.249 29.721 29.762 -0.483 0.000 1.507 36 H HN 0.383 nan 8.280 nan 0.000 0.507 37 Y N 0.324 120.782 120.300 0.263 0.000 2.492 37 Y HA 0.331 4.881 4.550 -0.000 0.000 0.346 37 Y C -1.129 174.946 175.900 0.292 0.000 0.997 37 Y CA -1.433 56.834 58.100 0.277 0.000 1.025 37 Y CB 1.898 40.522 38.460 0.273 0.000 1.263 37 Y HN -0.136 nan 8.280 nan 0.000 0.454 38 L N 3.769 125.249 121.223 0.427 0.000 2.272 38 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 38 L C -1.385 175.689 176.870 0.340 0.000 1.032 38 L CA -0.808 54.276 54.840 0.406 0.000 0.810 38 L CB 0.673 42.929 42.059 0.329 0.000 1.205 38 L HN 0.772 nan 8.230 nan 0.000 0.422 39 W N 8.280 129.656 121.300 0.126 0.000 2.329 39 W HA 0.459 5.119 4.660 -0.000 0.000 0.312 39 W C -1.420 175.123 176.519 0.040 0.000 1.054 39 W CA -0.899 56.473 57.345 0.045 0.000 1.245 39 W CB 1.409 30.878 29.460 0.014 0.000 1.255 39 W HN 0.429 nan 8.180 nan 0.000 0.436 40 I N 6.956 127.471 120.570 -0.091 0.000 2.330 40 I HA 0.384 4.554 4.170 -0.000 0.000 0.286 40 I C 0.727 176.793 176.117 -0.086 0.000 1.025 40 I CA -0.154 61.160 61.300 0.024 0.000 1.197 40 I CB 0.751 38.773 38.000 0.037 0.000 1.358 40 I HN 0.402 nan 8.210 nan 0.000 0.467 41 G N 4.342 113.212 108.800 0.117 0.000 3.042 41 G HA2 0.489 4.449 3.960 -0.000 0.000 0.278 41 G HA3 0.489 4.449 3.960 -0.000 0.000 0.278 41 G C -1.473 173.499 174.900 0.120 0.000 1.371 41 G CA -0.488 44.712 45.100 0.167 0.000 1.009 41 G HN 0.581 nan 8.290 nan 0.000 0.523 42 C N -0.320 119.064 119.300 0.139 0.000 2.358 42 C HA 0.620 5.080 4.460 -0.000 0.000 0.342 42 C C 2.061 177.077 174.990 0.044 0.000 1.234 42 C CA -0.119 58.978 59.018 0.131 0.000 1.969 42 C CB 0.924 28.833 27.740 0.282 0.000 2.346 42 C HN 0.669 nan 8.230 nan 0.000 0.525 43 S N 2.208 117.922 115.700 0.023 0.000 2.399 43 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 43 S C 1.147 175.736 174.600 -0.017 0.000 1.022 43 S CA 2.086 60.269 58.200 -0.029 0.000 0.983 43 S CB -0.275 62.895 63.200 -0.051 0.000 0.803 43 S HN 0.992 nan 8.310 nan 0.000 0.480 44 D N 1.158 121.586 120.400 0.047 0.000 2.339 44 D HA 0.078 4.718 4.640 -0.000 0.000 0.217 44 D C 0.821 177.130 176.300 0.016 0.000 1.050 44 D CA 0.011 54.047 54.000 0.059 0.000 0.856 44 D CB -0.244 40.628 40.800 0.120 0.000 0.922 44 D HN 0.311 nan 8.370 nan 0.000 0.518 45 S N 0.614 116.198 115.700 -0.194 0.000 2.608 45 S HA 0.273 4.743 4.470 -0.000 0.000 0.261 45 S C 0.780 175.248 174.600 -0.220 0.000 1.314 45 S CA -0.846 57.035 58.200 -0.533 0.000 0.992 45 S CB 0.977 63.672 63.200 -0.841 0.000 0.935 45 S HN 0.445 nan 8.310 nan 0.000 0.564 46 R N -0.427 119.970 120.500 -0.172 0.000 2.569 46 R HA 0.392 4.732 4.340 -0.000 0.000 0.429 46 R C -1.712 174.526 176.300 -0.103 0.000 0.994 46 R CA -0.438 55.598 56.100 -0.106 0.000 1.089 46 R CB -0.424 29.848 30.300 -0.047 0.000 1.420 46 R HN 0.401 nan 8.270 nan 0.000 0.615 47 V N 2.442 122.245 119.914 -0.185 0.000 2.524 47 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 47 V C -2.188 173.704 176.094 -0.336 0.000 1.035 47 V CA -1.776 60.379 62.300 -0.243 0.000 0.867 47 V CB 2.246 33.881 31.823 -0.313 0.000 1.004 47 V HN 0.227 nan 8.190 nan 0.000 0.426 48 P HA 0.143 nan 4.420 nan 0.000 0.267 48 P C 0.859 177.871 177.300 -0.481 0.000 1.200 48 P CA 0.056 62.952 63.100 -0.340 0.000 0.772 48 P CB 1.153 32.693 31.700 -0.266 0.000 0.855 49 A N 3.659 126.061 122.820 -0.697 0.000 1.948 49 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 49 A C 1.881 179.030 177.584 -0.725 0.000 1.177 49 A CA 1.697 53.053 52.037 -1.136 0.000 0.636 49 A CB -0.883 16.826 19.000 -2.151 0.000 0.815 49 A HN 0.687 nan 8.150 nan 0.000 0.449 50 E N 0.287 120.197 120.200 -0.482 0.000 2.208 50 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 50 E C 1.803 178.272 176.600 -0.218 0.000 0.988 50 E CA 1.407 57.631 56.400 -0.293 0.000 0.828 50 E CB -0.384 29.202 29.700 -0.190 0.000 0.763 50 E HN 0.750 nan 8.360 nan 0.000 0.478 51 K N 1.167 121.429 120.400 -0.231 0.000 2.044 51 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 51 K C 2.450 178.954 176.600 -0.160 0.000 1.049 51 K CA 0.518 56.707 56.287 -0.164 0.000 0.945 51 K CB -0.117 32.287 32.500 -0.159 0.000 0.724 51 K HN 0.131 nan 8.250 nan 0.000 0.440 52 L N 1.159 122.235 121.223 -0.244 0.000 2.081 52 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 52 L C 1.844 178.649 176.870 -0.107 0.000 1.080 52 L CA 2.258 56.964 54.840 -0.225 0.000 0.754 52 L CB -0.317 41.466 42.059 -0.460 0.000 0.893 52 L HN 0.469 nan 8.230 nan 0.000 0.433 53 T N -5.133 109.328 114.554 -0.154 0.000 3.023 53 T HA 0.037 4.387 4.350 -0.000 0.000 0.253 53 T C 1.037 175.689 174.700 -0.080 0.000 1.038 53 T CA 0.263 62.308 62.100 -0.093 0.000 0.962 53 T CB -0.375 68.415 68.868 -0.130 0.000 1.018 53 T HN 0.520 nan 8.240 nan 0.000 0.521 54 N N 0.840 119.489 118.700 -0.086 0.000 2.716 54 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 54 N C -0.933 174.551 175.510 -0.044 0.000 1.033 54 N CA -0.156 52.861 53.050 -0.056 0.000 0.727 54 N CB -0.895 37.575 38.487 -0.028 0.000 0.950 54 N HN 0.265 nan 8.380 nan 0.000 0.541 55 L N 1.395 122.578 121.223 -0.067 0.000 2.456 55 L HA 0.226 4.565 4.340 -0.000 0.000 0.257 55 L C 0.917 177.781 176.870 -0.010 0.000 1.162 55 L CA 0.211 55.034 54.840 -0.029 0.000 0.808 55 L CB 0.652 42.681 42.059 -0.051 0.000 1.136 55 L HN 0.138 nan 8.230 nan 0.000 0.466 56 E N 0.959 121.175 120.200 0.027 0.000 2.319 56 E HA 0.354 4.704 4.350 -0.000 0.000 0.268 56 E C -2.515 174.101 176.600 0.028 0.000 1.050 56 E CA -2.307 54.108 56.400 0.026 0.000 0.878 56 E CB -0.367 29.354 29.700 0.035 0.000 1.066 56 E HN 0.261 nan 8.360 nan 0.000 0.406 57 P HA 0.098 nan 4.420 nan 0.000 0.266 57 P C 0.768 178.088 177.300 0.034 0.000 1.195 57 P CA 1.108 64.221 63.100 0.022 0.000 0.768 57 P CB 0.446 32.164 31.700 0.031 0.000 0.838 58 G N 2.050 110.877 108.800 0.046 0.000 2.232 58 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 58 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 58 G C 1.130 176.071 174.900 0.068 0.000 0.996 58 G CA -0.134 44.996 45.100 0.050 0.000 0.626 58 G HN 0.512 nan 8.290 nan 0.000 0.509 59 E N -0.082 120.185 120.200 0.112 0.000 2.150 59 E HA 0.044 4.394 4.350 -0.000 0.000 0.193 59 E C 1.026 177.819 176.600 0.321 0.000 0.985 59 E CA 0.653 57.193 56.400 0.233 0.000 0.814 59 E CB 0.059 29.939 29.700 0.300 0.000 0.752 59 E HN 0.522 nan 8.360 nan 0.000 0.466 60 L N 1.310 122.667 121.223 0.223 0.000 2.287 60 L HA 0.293 4.633 4.340 -0.000 0.000 0.287 60 L C -0.499 176.538 176.870 0.278 0.000 1.022 60 L CA -0.751 54.239 54.840 0.250 0.000 0.814 60 L CB 0.840 42.936 42.059 0.061 0.000 1.217 60 L HN -0.083 nan 8.230 nan 0.000 0.420 61 F N 4.663 124.713 119.950 0.167 0.000 2.404 61 F HA 0.562 5.089 4.527 -0.000 0.000 0.354 61 F C -0.510 175.406 175.800 0.193 0.000 1.122 61 F CA -0.609 57.479 58.000 0.146 0.000 1.080 61 F CB 1.283 40.361 39.000 0.129 0.000 1.131 61 F HN 0.016 nan 8.300 nan 0.000 0.471 62 V N 6.020 125.808 119.914 -0.210 0.000 2.531 62 V HA 0.268 4.388 4.120 -0.000 0.000 0.301 62 V C -1.185 174.846 176.094 -0.105 0.000 1.034 62 V CA -0.784 61.491 62.300 -0.043 0.000 0.865 62 V CB 1.541 33.347 31.823 -0.027 0.000 0.995 62 V HN 0.754 nan 8.190 nan 0.000 0.424 63 H N 5.280 124.311 119.070 -0.066 0.000 2.481 63 H HA 0.720 5.276 4.556 -0.000 0.000 0.333 63 H C -0.410 174.941 175.328 0.040 0.000 1.066 63 H CA -0.645 55.375 56.048 -0.046 0.000 1.209 63 H CB 1.006 30.750 29.762 -0.028 0.000 1.445 63 H HN 0.633 nan 8.280 nan 0.000 0.488 64 R N 3.950 124.161 120.500 -0.482 0.000 2.621 64 R HA 0.402 4.742 4.340 -0.000 0.000 0.292 64 R C -1.021 174.986 176.300 -0.487 0.000 0.969 64 R CA -1.162 54.740 56.100 -0.330 0.000 0.887 64 R CB 1.607 31.831 30.300 -0.128 0.000 1.180 64 R HN 0.832 nan 8.270 nan 0.000 0.450 65 N N -1.119 117.439 118.700 -0.237 0.000 2.853 65 N HA 0.178 4.918 4.740 -0.000 0.000 0.258 65 N C -1.156 174.399 175.510 0.075 0.000 1.444 65 N CA -0.965 52.028 53.050 -0.094 0.000 0.837 65 N CB 1.159 39.724 38.487 0.129 0.000 1.489 65 N HN 0.199 nan 8.380 nan 0.000 0.529 66 V N 0.627 120.599 119.914 0.096 0.000 2.425 66 V HA 0.426 4.546 4.120 -0.000 0.000 0.276 66 V C 1.049 177.371 176.094 0.380 0.000 1.017 66 V CA 0.715 63.134 62.300 0.198 0.000 1.062 66 V CB -0.700 31.190 31.823 0.112 0.000 0.997 66 V HN 1.220 nan 8.190 nan 0.000 0.476 67 A N 5.279 128.247 122.820 0.248 0.000 3.061 67 A HA -0.181 4.139 4.320 -0.000 0.000 0.244 67 A C 0.844 178.533 177.584 0.175 0.000 1.357 67 A CA 0.576 52.732 52.037 0.197 0.000 0.889 67 A CB -2.203 16.899 19.000 0.172 0.000 1.092 67 A HN 1.953 nan 8.150 nan 0.000 0.694 68 N N -1.310 117.505 118.700 0.191 0.000 2.666 68 N HA -0.232 4.508 4.740 -0.000 0.000 0.274 68 N C -0.355 175.219 175.510 0.107 0.000 1.043 68 N CA 1.522 54.660 53.050 0.145 0.000 0.782 68 N CB -1.128 37.422 38.487 0.104 0.000 0.912 68 N HN 0.882 nan 8.380 nan 0.000 0.556 69 Q N 0.304 120.189 119.800 0.142 0.000 2.256 69 Q HA 0.463 4.803 4.340 -0.000 0.000 0.257 69 Q C -0.170 175.822 176.000 -0.013 0.000 0.936 69 Q CA -0.866 54.933 55.803 -0.007 0.000 0.903 69 Q CB 2.453 31.086 28.738 -0.175 0.000 1.263 69 Q HN 0.262 nan 8.270 nan 0.000 0.440 70 V N 4.690 124.536 119.914 -0.113 0.000 2.270 70 V HA 0.277 4.396 4.120 -0.000 0.000 0.263 70 V C 0.166 176.068 176.094 -0.321 0.000 1.066 70 V CA -0.299 61.908 62.300 -0.155 0.000 0.857 70 V CB 0.061 31.808 31.823 -0.126 0.000 1.099 70 V HN 0.645 nan 8.190 nan 0.000 0.476 71 I N 3.718 124.057 120.570 -0.385 0.000 2.519 71 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 71 I C 1.725 177.615 176.117 -0.378 0.000 1.047 71 I CA -0.320 60.626 61.300 -0.590 0.000 1.381 71 I CB 0.854 38.403 38.000 -0.751 0.000 1.417 71 I HN 0.583 nan 8.210 nan 0.000 0.540 72 H N 3.058 121.972 119.070 -0.259 0.000 2.387 72 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 72 H C 1.559 176.808 175.328 -0.131 0.000 1.099 72 H CA 2.040 57.987 56.048 -0.168 0.000 1.315 72 H CB -0.165 29.518 29.762 -0.130 0.000 1.380 72 H HN 0.670 nan 8.280 nan 0.000 0.513 73 T N -1.562 113.002 114.554 0.017 0.000 3.174 73 T HA 0.065 4.415 4.350 -0.000 0.000 0.269 73 T C 0.154 174.879 174.700 0.042 0.000 1.017 73 T CA -0.463 61.651 62.100 0.023 0.000 0.899 73 T CB 0.072 68.979 68.868 0.065 0.000 1.077 73 T HN -0.031 nan 8.240 nan 0.000 0.552 74 D N 0.867 121.274 120.400 0.011 0.000 2.338 74 D HA 0.209 4.849 4.640 -0.000 0.000 0.255 74 D C 0.476 176.833 176.300 0.094 0.000 1.237 74 D CA -1.007 53.057 54.000 0.107 0.000 0.883 74 D CB 0.130 41.005 40.800 0.125 0.000 1.087 74 D HN 0.174 nan 8.370 nan 0.000 0.485 75 F N 3.774 123.752 119.950 0.046 0.000 2.186 75 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 75 F C 2.117 177.919 175.800 0.003 0.000 1.090 75 F CA 0.818 58.830 58.000 0.019 0.000 1.307 75 F CB 0.044 39.058 39.000 0.023 0.000 1.019 75 F HN 0.424 nan 8.300 nan 0.000 0.489 76 N N 0.214 119.070 118.700 0.260 0.000 2.025 76 N HA -0.266 4.474 4.740 -0.000 0.000 0.194 76 N C 2.177 177.664 175.510 -0.039 0.000 1.044 76 N CA 1.948 55.083 53.050 0.141 0.000 0.851 76 N CB -1.053 37.528 38.487 0.155 0.000 1.036 76 N HN 0.432 nan 8.380 nan 0.000 0.422 77 C N 0.632 119.864 119.300 -0.114 0.000 2.466 77 C HA 0.126 4.586 4.460 -0.000 0.000 0.278 77 C C 2.781 177.654 174.990 -0.194 0.000 1.288 77 C CA 0.042 58.855 59.018 -0.343 0.000 1.722 77 C CB -1.387 26.218 27.740 -0.224 0.000 2.017 77 C HN 0.448 nan 8.230 nan 0.000 0.488 78 L N 1.653 122.792 121.223 -0.140 0.000 2.046 78 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 78 L C 2.913 179.697 176.870 -0.143 0.000 1.077 78 L CA 2.634 57.376 54.840 -0.164 0.000 0.747 78 L CB -1.469 40.449 42.059 -0.235 0.000 0.896 78 L HN 0.640 nan 8.230 nan 0.000 0.432 79 S N -0.962 114.664 115.700 -0.123 0.000 2.402 79 S HA -0.107 4.363 4.470 -0.000 0.000 0.229 79 S C 1.988 176.632 174.600 0.073 0.000 1.021 79 S CA 1.095 59.282 58.200 -0.021 0.000 0.974 79 S CB -0.758 62.509 63.200 0.112 0.000 0.800 79 S HN 0.195 nan 8.310 nan 0.000 0.484 80 V N 1.743 121.685 119.914 0.047 0.000 2.343 80 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 80 V C 2.657 178.881 176.094 0.218 0.000 1.051 80 V CA 1.635 64.031 62.300 0.159 0.000 1.036 80 V CB -1.027 30.802 31.823 0.010 0.000 0.654 80 V HN 0.459 nan 8.190 nan 0.000 0.451 81 V N -0.193 119.759 119.914 0.063 0.000 2.307 81 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 81 V C 2.581 178.688 176.094 0.022 0.000 1.045 81 V CA 2.149 64.468 62.300 0.033 0.000 1.024 81 V CB -0.681 31.110 31.823 -0.052 0.000 0.651 81 V HN 0.559 nan 8.190 nan 0.000 0.449 82 Q N -0.557 119.246 119.800 0.006 0.000 2.112 82 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 82 Q C 2.235 178.275 176.000 0.067 0.000 0.987 82 Q CA 2.403 58.206 55.803 0.001 0.000 0.858 82 Q CB -0.408 28.320 28.738 -0.016 0.000 0.905 82 Q HN 0.728 nan 8.270 nan 0.000 0.420 83 Y N 0.574 120.874 120.300 0.001 0.000 2.133 83 Y HA -0.148 4.402 4.550 -0.000 0.000 0.287 83 Y C 2.264 178.130 175.900 -0.057 0.000 1.134 83 Y CA 1.740 59.840 58.100 0.000 0.000 1.133 83 Y CB -0.875 37.630 38.460 0.075 0.000 0.987 83 Y HN 0.177 nan 8.280 nan 0.000 0.502 84 A N -0.368 122.421 122.820 -0.051 0.000 1.884 84 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 84 A C 2.376 179.850 177.584 -0.184 0.000 1.197 84 A CA 2.948 54.880 52.037 -0.174 0.000 0.637 84 A CB -1.448 17.609 19.000 0.095 0.000 0.827 84 A HN 0.350 nan 8.150 nan 0.000 0.450 85 V N 0.021 119.870 119.914 -0.109 0.000 2.273 85 V HA -0.152 3.968 4.120 -0.000 0.000 0.242 85 V C 2.199 178.217 176.094 -0.127 0.000 1.035 85 V CA 2.162 64.389 62.300 -0.121 0.000 1.013 85 V CB -0.807 30.937 31.823 -0.131 0.000 0.652 85 V HN 0.501 nan 8.190 nan 0.000 0.452 86 D N -0.073 120.263 120.400 -0.107 0.000 2.137 86 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 86 D C 2.031 178.268 176.300 -0.105 0.000 0.970 86 D CA 1.257 55.205 54.000 -0.086 0.000 0.837 86 D CB -0.076 40.695 40.800 -0.049 0.000 0.981 86 D HN 0.349 nan 8.370 nan 0.000 0.475 87 V N 0.580 120.399 119.914 -0.159 0.000 2.403 87 V HA -0.022 4.098 4.120 -0.000 0.000 0.239 87 V C 2.452 178.357 176.094 -0.316 0.000 1.041 87 V CA 0.652 62.823 62.300 -0.214 0.000 1.051 87 V CB -0.487 31.214 31.823 -0.204 0.000 0.704 87 V HN 0.077 nan 8.190 nan 0.000 0.472 88 L N -0.189 120.741 121.223 -0.488 0.000 2.478 88 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 88 L C 0.951 177.661 176.870 -0.266 0.000 1.140 88 L CA 0.320 54.898 54.840 -0.438 0.000 0.842 88 L CB -0.368 41.312 42.059 -0.633 0.000 0.953 88 L HN 0.294 nan 8.230 nan 0.000 0.452 89 K N 0.239 120.514 120.400 -0.208 0.000 3.069 89 K HA -0.179 4.141 4.320 -0.000 0.000 0.267 89 K C -0.041 176.490 176.600 -0.117 0.000 1.082 89 K CA 0.714 56.920 56.287 -0.135 0.000 0.782 89 K CB -2.404 30.038 32.500 -0.097 0.000 1.230 89 K HN 0.341 nan 8.250 nan 0.000 0.488 90 I N 1.316 121.805 120.570 -0.135 0.000 2.683 90 I HA -0.101 4.069 4.170 -0.000 0.000 0.286 90 I C 1.622 177.698 176.117 -0.068 0.000 1.175 90 I CA 0.610 61.862 61.300 -0.081 0.000 1.429 90 I CB 0.343 38.315 38.000 -0.047 0.000 1.371 90 I HN 0.132 nan 8.210 nan 0.000 0.569 91 E N 4.196 124.341 120.200 -0.092 0.000 2.474 91 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 91 E C -0.729 175.649 176.600 -0.370 0.000 1.039 91 E CA 0.160 56.426 56.400 -0.223 0.000 0.881 91 E CB 0.275 29.794 29.700 -0.302 0.000 0.970 91 E HN 0.587 nan 8.360 nan 0.000 0.486 92 H N -0.547 118.585 119.070 0.103 0.000 2.759 92 H HA 0.409 4.965 4.556 -0.000 0.000 0.354 92 H C -0.992 174.459 175.328 0.204 0.000 1.074 92 H CA -0.541 55.642 56.048 0.225 0.000 1.226 92 H CB 1.563 31.501 29.762 0.294 0.000 1.648 92 H HN -0.092 nan 8.280 nan 0.000 0.529 93 I N 4.176 124.925 120.570 0.299 0.000 2.406 93 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 93 I C -0.580 175.583 176.117 0.076 0.000 0.999 93 I CA -0.384 61.013 61.300 0.161 0.000 1.124 93 I CB 1.538 39.577 38.000 0.064 0.000 1.289 93 I HN 0.404 nan 8.210 nan 0.000 0.441 94 I N 6.973 127.474 120.570 -0.116 0.000 2.362 94 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 94 I C -0.323 175.431 176.117 -0.605 0.000 0.994 94 I CA -0.460 60.521 61.300 -0.531 0.000 1.158 94 I CB 1.452 38.903 38.000 -0.916 0.000 1.315 94 I HN 0.384 nan 8.210 nan 0.000 0.451 95 I N 5.785 126.046 120.570 -0.514 0.000 2.365 95 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 95 I C -0.375 175.437 176.117 -0.509 0.000 1.004 95 I CA -0.277 60.771 61.300 -0.420 0.000 1.311 95 I CB 1.440 39.324 38.000 -0.192 0.000 1.401 95 I HN 0.555 nan 8.210 nan 0.000 0.491 96 C N 6.055 125.067 119.300 -0.479 0.000 2.383 96 C HA 0.753 5.213 4.460 -0.000 0.000 0.330 96 C C 0.603 175.626 174.990 0.056 0.000 1.168 96 C CA -0.291 58.589 59.018 -0.229 0.000 1.374 96 C CB -0.285 27.233 27.740 -0.371 0.000 2.014 96 C HN 0.953 nan 8.230 nan 0.000 0.439 97 G N 3.298 112.184 108.800 0.144 0.000 2.537 97 G HA2 0.730 4.690 3.960 -0.000 0.000 0.297 97 G HA3 0.730 4.690 3.960 -0.000 0.000 0.297 97 G C -0.884 174.243 174.900 0.379 0.000 1.310 97 G CA -0.220 45.021 45.100 0.235 0.000 1.027 97 G HN 1.087 nan 8.290 nan 0.000 0.505 98 H N -3.480 115.693 119.070 0.171 0.000 2.990 98 H HA 0.665 5.221 4.556 -0.000 0.000 0.336 98 H C -0.204 175.192 175.328 0.113 0.000 1.306 98 H CA -0.508 55.663 56.048 0.205 0.000 1.118 98 H CB 1.051 30.995 29.762 0.304 0.000 1.856 98 H HN 0.689 nan 8.280 nan 0.000 0.538 99 T N -0.533 114.051 114.554 0.051 0.000 2.874 99 T HA 0.230 4.580 4.350 -0.000 0.000 0.281 99 T C 0.035 174.693 174.700 -0.070 0.000 0.994 99 T CA -0.479 61.588 62.100 -0.056 0.000 1.015 99 T CB 0.242 69.091 68.868 -0.032 0.000 1.028 99 T HN 0.831 nan 8.240 nan 0.000 0.523 100 N N -1.219 117.432 118.700 -0.082 0.000 2.705 100 N HA -0.164 4.576 4.740 -0.000 0.000 0.255 100 N C -0.250 175.200 175.510 -0.101 0.000 1.008 100 N CA 0.449 53.462 53.050 -0.063 0.000 0.742 100 N CB -2.148 36.333 38.487 -0.010 0.000 0.906 100 N HN 0.865 nan 8.380 nan 0.000 0.541 101 C N -0.251 118.905 119.300 -0.241 0.000 2.349 101 C HA 0.519 4.979 4.460 -0.000 0.000 0.348 101 C C 2.285 177.249 174.990 -0.043 0.000 1.223 101 C CA 0.006 58.841 59.018 -0.306 0.000 1.746 101 C CB -0.455 27.020 27.740 -0.442 0.000 2.360 101 C HN 0.626 nan 8.230 nan 0.000 0.533 102 G N 4.607 113.434 108.800 0.044 0.000 2.476 102 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 102 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 102 G C 1.620 176.590 174.900 0.116 0.000 1.164 102 G CA 1.131 46.278 45.100 0.077 0.000 0.768 102 G HN 1.027 nan 8.290 nan 0.000 0.560 103 G N 1.049 109.913 108.800 0.107 0.000 2.446 103 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 103 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 103 G C 1.683 176.630 174.900 0.080 0.000 1.168 103 G CA 0.939 46.108 45.100 0.116 0.000 0.771 103 G HN 0.324 nan 8.290 nan 0.000 0.551 104 I N 0.746 121.337 120.570 0.035 0.000 2.226 104 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 104 I C 2.400 178.498 176.117 -0.031 0.000 1.100 104 I CA 1.499 62.786 61.300 -0.021 0.000 1.374 104 I CB -1.137 36.823 38.000 -0.066 0.000 1.057 104 I HN 0.347 nan 8.210 nan 0.000 0.413 105 H N 1.637 120.664 119.070 -0.071 0.000 2.353 105 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 105 H C 2.082 177.391 175.328 -0.032 0.000 1.090 105 H CA 1.825 57.833 56.048 -0.067 0.000 1.327 105 H CB 0.290 30.023 29.762 -0.048 0.000 1.383 105 H HN 0.241 nan 8.280 nan 0.000 0.508 106 A N 1.418 124.267 122.820 0.047 0.000 1.908 106 A HA -0.092 4.227 4.320 -0.000 0.000 0.218 106 A C 2.754 180.320 177.584 -0.031 0.000 1.181 106 A CA 1.927 53.973 52.037 0.016 0.000 0.627 106 A CB -1.146 17.916 19.000 0.102 0.000 0.818 106 A HN 0.595 nan 8.150 nan 0.000 0.445 107 A N -0.506 122.307 122.820 -0.010 0.000 1.978 107 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 107 A C 2.192 179.770 177.584 -0.010 0.000 1.170 107 A CA 1.844 53.882 52.037 0.002 0.000 0.636 107 A CB -0.533 18.469 19.000 0.002 0.000 0.810 107 A HN 0.575 nan 8.150 nan 0.000 0.448 108 M N -0.464 119.049 119.600 -0.144 0.000 2.476 108 M HA 0.178 4.658 4.480 -0.000 0.000 0.262 108 M C 1.259 177.533 176.300 -0.043 0.000 1.111 108 M CA 0.353 55.533 55.300 -0.201 0.000 1.127 108 M CB -0.453 31.836 32.600 -0.519 0.000 1.376 108 M HN 0.357 nan 8.290 nan 0.000 0.465 109 A N 1.852 124.579 122.820 -0.156 0.000 2.507 109 A HA -0.002 4.318 4.320 -0.000 0.000 0.235 109 A C 0.313 177.915 177.584 0.030 0.000 1.070 109 A CA 0.112 52.082 52.037 -0.111 0.000 0.768 109 A CB 0.078 18.979 19.000 -0.165 0.000 1.011 109 A HN 0.423 nan 8.150 nan 0.000 0.502 110 D N 0.415 120.841 120.400 0.045 0.000 2.234 110 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 110 D C 0.180 176.513 176.300 0.055 0.000 0.962 110 D CA 1.126 55.169 54.000 0.071 0.000 0.855 110 D CB -0.254 40.585 40.800 0.064 0.000 0.951 110 D HN 0.720 nan 8.370 nan 0.000 0.500 111 K N 1.381 121.805 120.400 0.041 0.000 2.350 111 K HA 0.140 4.460 4.320 -0.000 0.000 0.279 111 K C -0.077 176.549 176.600 0.042 0.000 1.027 111 K CA -0.380 55.931 56.287 0.040 0.000 0.969 111 K CB 1.023 33.546 32.500 0.038 0.000 0.954 111 K HN -0.146 nan 8.250 nan 0.000 0.474 112 D N 3.562 123.986 120.400 0.040 0.000 2.316 112 D HA 0.071 4.711 4.640 -0.000 0.000 0.245 112 D C 0.186 176.510 176.300 0.040 0.000 1.171 112 D CA -0.208 53.818 54.000 0.042 0.000 0.856 112 D CB 0.783 41.606 40.800 0.038 0.000 1.090 112 D HN 0.534 nan 8.370 nan 0.000 0.476 113 L N 3.264 124.514 121.223 0.045 0.000 2.628 113 L HA 0.258 4.598 4.340 -0.000 0.000 0.229 113 L C 1.476 178.371 176.870 0.041 0.000 1.137 113 L CA -0.015 54.851 54.840 0.044 0.000 0.909 113 L CB -0.248 41.841 42.059 0.051 0.000 1.137 113 L HN 0.657 nan 8.230 nan 0.000 0.470 114 G N 0.551 109.375 108.800 0.041 0.000 2.466 114 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 114 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 114 G C 0.214 175.143 174.900 0.048 0.000 1.237 114 G CA -0.018 45.104 45.100 0.038 0.000 0.954 114 G HN 0.001 nan 8.290 nan 0.000 0.580 115 L N 0.258 121.507 121.223 0.044 0.000 2.043 115 L HA 0.043 4.382 4.340 -0.000 0.000 0.212 115 L C 2.701 179.623 176.870 0.087 0.000 1.075 115 L CA 3.110 57.984 54.840 0.056 0.000 0.752 115 L CB -0.631 41.450 42.059 0.037 0.000 0.891 115 L HN 0.823 nan 8.230 nan 0.000 0.432 116 I N -0.087 120.530 120.570 0.078 0.000 2.423 116 I HA -0.284 3.886 4.170 -0.000 0.000 0.254 116 I C 2.029 178.249 176.117 0.172 0.000 1.151 116 I CA 1.267 62.637 61.300 0.116 0.000 1.421 116 I CB -0.648 37.394 38.000 0.070 0.000 1.079 116 I HN 0.372 nan 8.210 nan 0.000 0.431 117 N N 1.204 119.975 118.700 0.119 0.000 2.149 117 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 117 N C 1.540 177.113 175.510 0.105 0.000 1.019 117 N CA 1.386 54.499 53.050 0.104 0.000 0.857 117 N CB -0.526 38.004 38.487 0.072 0.000 0.997 117 N HN 0.473 nan 8.380 nan 0.000 0.426 118 N N -0.155 118.614 118.700 0.115 0.000 2.104 118 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 118 N C 1.621 177.218 175.510 0.144 0.000 1.024 118 N CA 0.749 53.857 53.050 0.097 0.000 0.853 118 N CB -0.492 38.062 38.487 0.111 0.000 1.008 118 N HN 0.494 nan 8.380 nan 0.000 0.424 119 W N 1.525 122.860 121.300 0.058 0.000 2.358 119 W HA -0.091 4.569 4.660 -0.000 0.000 0.303 119 W C 1.225 177.823 176.519 0.130 0.000 1.208 119 W CA 0.543 57.963 57.345 0.125 0.000 1.274 119 W CB -0.111 29.407 29.460 0.096 0.000 1.138 119 W HN -0.009 nan 8.180 nan 0.000 0.515 120 L N 0.996 122.357 121.223 0.231 0.000 2.362 120 L HA -0.129 4.211 4.340 -0.000 0.000 0.219 120 L C 2.435 179.304 176.870 -0.001 0.000 1.134 120 L CA 1.173 56.077 54.840 0.106 0.000 0.807 120 L CB -1.551 40.592 42.059 0.139 0.000 0.927 120 L HN 0.024 nan 8.230 nan 0.000 0.447 121 L N -1.425 119.764 121.223 -0.058 0.000 2.127 121 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 121 L C 2.630 179.387 176.870 -0.188 0.000 1.089 121 L CA 0.874 55.635 54.840 -0.131 0.000 0.757 121 L CB -0.575 41.385 42.059 -0.164 0.000 0.899 121 L HN 0.416 nan 8.230 nan 0.000 0.434 122 H N -0.370 118.633 119.070 -0.112 0.000 2.353 122 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 122 H C 2.250 177.517 175.328 -0.102 0.000 1.090 122 H CA 2.030 57.999 56.048 -0.132 0.000 1.327 122 H CB -0.170 29.444 29.762 -0.246 0.000 1.383 122 H HN 0.458 nan 8.280 nan 0.000 0.508 123 I N 0.253 120.830 120.570 0.012 0.000 2.928 123 I HA -0.074 4.096 4.170 -0.000 0.000 0.266 123 I C 2.213 178.332 176.117 0.002 0.000 1.234 123 I CA 0.927 62.232 61.300 0.009 0.000 1.483 123 I CB -0.075 37.924 38.000 -0.002 0.000 1.097 123 I HN -0.112 nan 8.210 nan 0.000 0.455 124 R N 0.753 121.219 120.500 -0.058 0.000 2.090 124 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 124 R C 1.701 177.761 176.300 -0.400 0.000 1.110 124 R CA 1.502 57.469 56.100 -0.222 0.000 0.973 124 R CB -0.494 29.646 30.300 -0.267 0.000 0.869 124 R HN 0.391 nan 8.270 nan 0.000 0.440 125 D N 0.858 121.169 120.400 -0.148 0.000 2.149 125 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 125 D C 1.787 178.126 176.300 0.063 0.000 0.990 125 D CA 1.133 55.134 54.000 0.001 0.000 0.839 125 D CB -0.118 40.715 40.800 0.055 0.000 0.948 125 D HN 0.197 nan 8.370 nan 0.000 0.460 126 I N -0.258 120.362 120.570 0.085 0.000 2.202 126 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 126 I C 2.234 178.524 176.117 0.290 0.000 1.091 126 I CA 0.614 62.029 61.300 0.192 0.000 1.368 126 I CB -0.117 37.991 38.000 0.182 0.000 1.058 126 I HN 0.127 nan 8.210 nan 0.000 0.410 127 W N 1.862 123.133 121.300 -0.048 0.000 2.302 127 W HA -0.295 4.365 4.660 -0.000 0.000 0.320 127 W C 2.191 178.763 176.519 0.087 0.000 1.241 127 W CA 1.602 58.916 57.345 -0.051 0.000 1.264 127 W CB -0.984 28.322 29.460 -0.257 0.000 1.154 127 W HN 0.109 nan 8.180 nan 0.000 0.483 128 F N 0.960 120.959 119.950 0.082 0.000 2.234 128 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 128 F C 2.442 178.229 175.800 -0.021 0.000 1.087 128 F CA 1.646 59.591 58.000 -0.092 0.000 1.340 128 F CB -1.606 37.309 39.000 -0.142 0.000 1.031 128 F HN -0.039 nan 8.300 nan 0.000 0.500 129 K N -0.217 120.272 120.400 0.148 0.000 2.209 129 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 129 K C 0.257 176.693 176.600 -0.273 0.000 1.048 129 K CA 1.550 57.792 56.287 -0.075 0.000 0.940 129 K CB -0.210 32.207 32.500 -0.139 0.000 0.729 129 K HN 0.337 nan 8.250 nan 0.000 0.451 130 H N -1.734 117.458 119.070 0.203 0.000 2.492 130 H HA 0.215 4.771 4.556 -0.000 0.000 0.264 130 H C 1.005 176.486 175.328 0.256 0.000 1.150 130 H CA -0.029 56.136 56.048 0.195 0.000 0.962 130 H CB 1.159 31.017 29.762 0.161 0.000 1.766 130 H HN 0.288 nan 8.280 nan 0.000 0.589 131 G N -0.641 108.346 108.800 0.312 0.000 2.443 131 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 131 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 131 G C 1.322 176.363 174.900 0.235 0.000 1.131 131 G CA 0.685 45.957 45.100 0.287 0.000 0.775 131 G HN 0.485 nan 8.290 nan 0.000 0.547 132 H N -0.218 118.932 119.070 0.134 0.000 2.299 132 H HA 0.117 4.673 4.556 -0.000 0.000 0.302 132 H C 2.400 177.793 175.328 0.109 0.000 1.078 132 H CA 1.420 57.526 56.048 0.096 0.000 1.323 132 H CB -0.112 29.690 29.762 0.067 0.000 1.381 132 H HN 0.198 nan 8.280 nan 0.000 0.498 133 L N 0.087 121.495 121.223 0.309 0.000 1.989 133 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 133 L C 1.936 178.901 176.870 0.158 0.000 1.071 133 L CA 1.645 56.611 54.840 0.210 0.000 0.749 133 L CB -0.289 41.883 42.059 0.188 0.000 0.890 133 L HN 0.381 nan 8.230 nan 0.000 0.431 134 L N -0.549 120.797 121.223 0.206 0.000 2.217 134 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 134 L C 2.512 179.489 176.870 0.179 0.000 1.107 134 L CA 0.856 55.810 54.840 0.188 0.000 0.783 134 L CB -0.797 41.430 42.059 0.280 0.000 0.919 134 L HN 0.373 nan 8.230 nan 0.000 0.442 135 G N -0.297 108.605 108.800 0.171 0.000 2.534 135 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 135 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 135 G C 1.641 176.566 174.900 0.041 0.000 1.128 135 G CA 0.180 45.343 45.100 0.105 0.000 0.784 135 G HN 0.298 nan 8.290 nan 0.000 0.542 136 K N -0.531 119.889 120.400 0.034 0.000 2.305 136 K HA 0.232 4.552 4.320 -0.000 0.000 0.199 136 K C 0.703 177.322 176.600 0.031 0.000 1.047 136 K CA -0.154 56.147 56.287 0.022 0.000 0.976 136 K CB 0.061 32.580 32.500 0.033 0.000 0.765 136 K HN 0.233 nan 8.250 nan 0.000 0.474 137 L N 1.214 122.462 121.223 0.042 0.000 2.436 137 L HA 0.063 4.403 4.340 -0.000 0.000 0.265 137 L C 0.706 177.592 176.870 0.026 0.000 1.168 137 L CA -0.443 54.414 54.840 0.028 0.000 0.815 137 L CB 1.063 43.135 42.059 0.021 0.000 1.109 137 L HN 0.015 nan 8.230 nan 0.000 0.462 138 S N 2.264 117.974 115.700 0.017 0.000 2.552 138 S HA 0.054 4.524 4.470 -0.000 0.000 0.289 138 S C -1.458 173.151 174.600 0.015 0.000 1.304 138 S CA -1.024 57.186 58.200 0.016 0.000 1.063 138 S CB 0.835 64.041 63.200 0.009 0.000 0.848 138 S HN 0.376 nan 8.310 nan 0.000 0.499 139 P HA -0.189 nan 4.420 nan 0.000 0.215 139 P C 1.531 178.832 177.300 0.002 0.000 1.163 139 P CA 1.314 64.429 63.100 0.024 0.000 0.894 139 P CB -0.089 31.632 31.700 0.035 0.000 0.791 140 E N 0.815 121.017 120.200 0.004 0.000 2.331 140 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 140 E C 1.157 177.748 176.600 -0.015 0.000 1.008 140 E CA 1.479 57.878 56.400 -0.002 0.000 0.843 140 E CB -0.765 28.937 29.700 0.003 0.000 0.761 140 E HN 0.291 nan 8.360 nan 0.000 0.507 141 K N 0.137 120.527 120.400 -0.018 0.000 2.358 141 K HA 0.208 4.528 4.320 -0.000 0.000 0.197 141 K C 2.069 178.642 176.600 -0.044 0.000 1.025 141 K CA -0.221 56.051 56.287 -0.026 0.000 1.104 141 K CB 0.388 32.878 32.500 -0.016 0.000 0.855 141 K HN 0.018 nan 8.250 nan 0.000 0.531 142 R N 0.934 121.398 120.500 -0.060 0.000 2.081 142 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 142 R C 2.330 178.532 176.300 -0.162 0.000 1.131 142 R CA 1.430 57.466 56.100 -0.107 0.000 0.960 142 R CB -0.349 29.870 30.300 -0.136 0.000 0.856 142 R HN 0.124 nan 8.270 nan 0.000 0.436 143 A N 1.207 123.933 122.820 -0.157 0.000 1.917 143 A HA -0.276 4.043 4.320 -0.000 0.000 0.219 143 A C 1.936 179.448 177.584 -0.119 0.000 1.182 143 A CA 1.973 53.916 52.037 -0.157 0.000 0.633 143 A CB -0.630 18.316 19.000 -0.090 0.000 0.819 143 A HN 0.349 nan 8.150 nan 0.000 0.448 144 D N -1.392 118.957 120.400 -0.086 0.000 2.144 144 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 144 D C 1.867 178.128 176.300 -0.065 0.000 0.978 144 D CA 1.757 55.717 54.000 -0.066 0.000 0.833 144 D CB -0.008 40.764 40.800 -0.047 0.000 0.961 144 D HN 0.399 nan 8.370 nan 0.000 0.470 145 M N 0.522 120.080 119.600 -0.071 0.000 2.156 145 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 145 M C 1.913 178.161 176.300 -0.085 0.000 1.067 145 M CA 0.882 56.142 55.300 -0.066 0.000 1.131 145 M CB -0.515 32.053 32.600 -0.053 0.000 1.368 145 M HN 0.042 nan 8.290 nan 0.000 0.416 146 L N -0.285 120.865 121.223 -0.121 0.000 2.083 146 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 146 L C 1.997 178.813 176.870 -0.090 0.000 1.083 146 L CA 2.114 56.876 54.840 -0.131 0.000 0.752 146 L CB -1.278 40.635 42.059 -0.242 0.000 0.899 146 L HN 0.380 nan 8.230 nan 0.000 0.433 147 T N -0.440 114.062 114.554 -0.087 0.000 2.720 147 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 147 T C 1.893 176.578 174.700 -0.025 0.000 1.037 147 T CA 1.914 63.980 62.100 -0.058 0.000 1.144 147 T CB -0.101 68.725 68.868 -0.070 0.000 0.864 147 T HN 0.369 nan 8.240 nan 0.000 0.444 148 K N 0.388 120.770 120.400 -0.030 0.000 2.031 148 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 148 K C 2.220 178.806 176.600 -0.024 0.000 1.049 148 K CA 0.995 57.275 56.287 -0.012 0.000 0.939 148 K CB -0.232 32.258 32.500 -0.018 0.000 0.717 148 K HN 0.289 nan 8.250 nan 0.000 0.438 149 I N 1.584 122.115 120.570 -0.065 0.000 2.226 149 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 149 I C 2.232 178.337 176.117 -0.020 0.000 1.100 149 I CA 0.925 62.163 61.300 -0.103 0.000 1.374 149 I CB -0.383 37.488 38.000 -0.215 0.000 1.057 149 I HN 0.218 nan 8.210 nan 0.000 0.413 150 N N 1.094 119.791 118.700 -0.005 0.000 2.036 150 N HA -0.185 4.554 4.740 -0.000 0.000 0.195 150 N C 1.774 177.307 175.510 0.038 0.000 1.037 150 N CA 1.757 54.821 53.050 0.023 0.000 0.855 150 N CB -0.362 38.130 38.487 0.007 0.000 1.033 150 N HN 0.107 nan 8.380 nan 0.000 0.423 151 V N 0.708 120.643 119.914 0.035 0.000 2.332 151 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 151 V C 2.419 178.554 176.094 0.068 0.000 1.055 151 V CA 1.957 64.282 62.300 0.042 0.000 1.038 151 V CB -1.250 30.605 31.823 0.052 0.000 0.651 151 V HN 0.510 nan 8.190 nan 0.000 0.450 152 A N -0.463 122.406 122.820 0.083 0.000 1.877 152 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 152 A C 2.200 179.935 177.584 0.252 0.000 1.186 152 A CA 1.700 53.825 52.037 0.146 0.000 0.620 152 A CB -0.437 18.612 19.000 0.081 0.000 0.822 152 A HN 0.537 nan 8.150 nan 0.000 0.443 153 E N -0.195 120.142 120.200 0.228 0.000 2.150 153 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 153 E C 2.124 178.811 176.600 0.145 0.000 0.985 153 E CA 1.039 57.589 56.400 0.251 0.000 0.814 153 E CB -0.258 29.576 29.700 0.222 0.000 0.752 153 E HN 0.621 nan 8.360 nan 0.000 0.466 154 Q N 0.180 120.024 119.800 0.074 0.000 2.187 154 Q HA -0.019 4.321 4.340 -0.000 0.000 0.199 154 Q C 2.469 178.479 176.000 0.016 0.000 0.957 154 Q CA 0.511 56.315 55.803 0.003 0.000 0.857 154 Q CB -0.427 28.298 28.738 -0.022 0.000 0.929 154 Q HN 0.168 nan 8.270 nan 0.000 0.453 155 V N 0.641 120.592 119.914 0.061 0.000 2.407 155 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 155 V C 2.055 178.228 176.094 0.131 0.000 1.055 155 V CA 1.547 63.891 62.300 0.074 0.000 1.049 155 V CB -0.767 31.109 31.823 0.089 0.000 0.662 155 V HN 0.216 nan 8.190 nan 0.000 0.455 156 Y N 2.130 122.419 120.300 -0.018 0.000 2.114 156 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 156 Y C 2.572 178.426 175.900 -0.078 0.000 1.143 156 Y CA 1.701 59.729 58.100 -0.120 0.000 1.135 156 Y CB -0.643 37.583 38.460 -0.390 0.000 0.980 156 Y HN 0.293 nan 8.280 nan 0.000 0.499 157 N N 0.322 118.989 118.700 -0.056 0.000 2.094 157 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 157 N C 1.918 177.366 175.510 -0.103 0.000 1.023 157 N CA 1.548 54.532 53.050 -0.109 0.000 0.857 157 N CB -0.899 37.470 38.487 -0.198 0.000 1.013 157 N HN 0.398 nan 8.380 nan 0.000 0.426 158 L N 0.836 122.009 121.223 -0.084 0.000 2.083 158 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 158 L C 1.948 178.746 176.870 -0.121 0.000 1.083 158 L CA 1.744 56.528 54.840 -0.094 0.000 0.752 158 L CB -1.016 41.002 42.059 -0.067 0.000 0.899 158 L HN 0.163 nan 8.230 nan 0.000 0.433 159 G N -1.339 107.422 108.800 -0.064 0.000 2.650 159 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 159 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 159 G C 1.527 176.393 174.900 -0.056 0.000 1.136 159 G CA 0.238 45.335 45.100 -0.005 0.000 0.789 159 G HN 0.413 nan 8.290 nan 0.000 0.536 160 R N 0.486 120.892 120.500 -0.156 0.000 2.362 160 R HA 0.147 4.487 4.340 -0.000 0.000 0.227 160 R C 0.911 177.125 176.300 -0.142 0.000 0.905 160 R CA 0.275 56.271 56.100 -0.173 0.000 1.067 160 R CB 0.214 30.337 30.300 -0.295 0.000 1.078 160 R HN 0.303 nan 8.270 nan 0.000 0.516 161 T N -1.132 113.338 114.554 -0.140 0.000 2.940 161 T HA -0.043 4.307 4.350 -0.000 0.000 0.309 161 T C 1.549 176.158 174.700 -0.152 0.000 1.056 161 T CA 0.056 62.073 62.100 -0.137 0.000 1.137 161 T CB 1.535 70.312 68.868 -0.151 0.000 0.976 161 T HN 0.193 nan 8.240 nan 0.000 0.547 162 S N 2.850 118.472 115.700 -0.130 0.000 2.399 162 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 162 S C 1.844 176.361 174.600 -0.138 0.000 1.022 162 S CA 0.918 59.048 58.200 -0.117 0.000 0.983 162 S CB -0.870 62.272 63.200 -0.098 0.000 0.803 162 S HN 0.731 nan 8.310 nan 0.000 0.480 163 I N 1.399 121.873 120.570 -0.159 0.000 2.113 163 I HA -0.143 4.027 4.170 -0.000 0.000 0.238 163 I C 2.572 178.537 176.117 -0.253 0.000 1.070 163 I CA 1.197 62.392 61.300 -0.175 0.000 1.332 163 I CB -0.556 37.347 38.000 -0.163 0.000 1.044 163 I HN 0.184 nan 8.210 nan 0.000 0.402 164 V N 0.575 120.282 119.914 -0.344 0.000 2.307 164 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 164 V C 2.455 178.144 176.094 -0.675 0.000 1.045 164 V CA 1.740 63.664 62.300 -0.627 0.000 1.024 164 V CB -0.721 30.644 31.823 -0.762 0.000 0.651 164 V HN 0.348 nan 8.190 nan 0.000 0.449 165 K N 0.142 120.323 120.400 -0.364 0.000 2.074 165 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 165 K C 2.402 178.980 176.600 -0.037 0.000 1.048 165 K CA 1.901 58.137 56.287 -0.085 0.000 0.926 165 K CB -0.324 32.167 32.500 -0.015 0.000 0.713 165 K HN 0.438 nan 8.250 nan 0.000 0.444 166 S N 0.786 116.426 115.700 -0.100 0.000 2.355 166 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 166 S C 2.138 176.703 174.600 -0.057 0.000 1.031 166 S CA 1.041 59.206 58.200 -0.058 0.000 0.993 166 S CB -0.240 62.919 63.200 -0.069 0.000 0.859 166 S HN 0.434 nan 8.310 nan 0.000 0.453 167 A N 1.924 124.655 122.820 -0.148 0.000 1.896 167 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 167 A C 1.918 179.494 177.584 -0.012 0.000 1.206 167 A CA 1.845 53.793 52.037 -0.147 0.000 0.647 167 A CB -1.146 17.674 19.000 -0.300 0.000 0.828 167 A HN 0.644 nan 8.150 nan 0.000 0.455 168 W N -0.111 121.168 121.300 -0.035 0.000 2.358 168 W HA -0.073 4.587 4.660 -0.000 0.000 0.303 168 W C 2.289 178.793 176.519 -0.026 0.000 1.208 168 W CA 1.135 58.461 57.345 -0.031 0.000 1.274 168 W CB -1.064 28.378 29.460 -0.030 0.000 1.138 168 W HN 0.409 nan 8.180 nan 0.000 0.515 169 E N 0.256 120.575 120.200 0.198 0.000 2.160 169 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 169 E C 1.760 178.400 176.600 0.068 0.000 0.991 169 E CA 1.189 57.654 56.400 0.107 0.000 0.810 169 E CB -0.292 29.449 29.700 0.067 0.000 0.742 169 E HN 0.482 nan 8.360 nan 0.000 0.466 170 R N -0.592 119.941 120.500 0.056 0.000 2.480 170 R HA 0.266 4.606 4.340 -0.000 0.000 0.277 170 R C 1.010 177.335 176.300 0.041 0.000 1.008 170 R CA 0.612 56.732 56.100 0.034 0.000 1.090 170 R CB -0.264 30.044 30.300 0.012 0.000 1.234 170 R HN 0.012 nan 8.270 nan 0.000 0.549 171 G N 0.916 109.757 108.800 0.067 0.000 2.168 171 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 171 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 171 G C -0.109 174.831 174.900 0.067 0.000 0.997 171 G CA 0.595 45.733 45.100 0.063 0.000 0.708 171 G HN 0.604 nan 8.290 nan 0.000 0.520 172 Q N -0.071 119.778 119.800 0.081 0.000 2.340 172 Q HA 0.443 4.783 4.340 -0.000 0.000 0.249 172 Q C 0.444 176.511 176.000 0.112 0.000 0.957 172 Q CA -0.415 55.424 55.803 0.060 0.000 0.882 172 Q CB 0.428 29.175 28.738 0.015 0.000 1.235 172 Q HN 0.266 nan 8.270 nan 0.000 0.439 173 K N 4.344 124.780 120.400 0.061 0.000 2.310 173 K HA 0.292 4.612 4.320 -0.000 0.000 0.290 173 K C -1.310 175.322 176.600 0.054 0.000 1.077 173 K CA -0.101 56.224 56.287 0.064 0.000 0.922 173 K CB 0.257 32.763 32.500 0.009 0.000 1.057 173 K HN 0.592 nan 8.250 nan 0.000 0.479 174 L N 2.881 124.214 121.223 0.183 0.000 2.476 174 L HA 0.294 4.634 4.340 -0.000 0.000 0.269 174 L C -1.271 175.775 176.870 0.292 0.000 0.965 174 L CA -0.387 54.553 54.840 0.167 0.000 0.845 174 L CB 2.295 44.393 42.059 0.065 0.000 1.259 174 L HN 0.570 nan 8.230 nan 0.000 0.403 175 S N 5.160 120.929 115.700 0.116 0.000 2.478 175 S HA 0.615 5.085 4.470 -0.000 0.000 0.312 175 S C -0.466 174.161 174.600 0.046 0.000 1.094 175 S CA -0.552 57.718 58.200 0.118 0.000 1.081 175 S CB 1.597 64.916 63.200 0.198 0.000 1.007 175 S HN 0.400 nan 8.310 nan 0.000 0.475 176 L N 4.558 125.757 121.223 -0.040 0.000 2.334 176 L HA 0.575 4.914 4.340 -0.000 0.000 0.277 176 L C 0.029 176.672 176.870 -0.377 0.000 1.075 176 L CA -0.571 54.224 54.840 -0.075 0.000 0.804 176 L CB 0.596 42.691 42.059 0.060 0.000 1.174 176 L HN 0.588 nan 8.230 nan 0.000 0.438 177 H N 1.366 120.392 119.070 -0.073 0.000 2.851 177 H HA 0.499 5.055 4.556 -0.000 0.000 0.372 177 H C -0.509 174.575 175.328 -0.408 0.000 1.158 177 H CA -0.793 55.130 56.048 -0.207 0.000 1.159 177 H CB 2.503 32.022 29.762 -0.406 0.000 1.757 177 H HN 0.735 nan 8.280 nan 0.000 0.546 178 G N 2.091 110.790 108.800 -0.168 0.000 2.805 178 G HA2 0.380 4.340 3.960 -0.000 0.000 0.283 178 G HA3 0.380 4.340 3.960 -0.000 0.000 0.283 178 G C -1.470 173.502 174.900 0.120 0.000 1.508 178 G CA -0.442 44.585 45.100 -0.122 0.000 1.042 178 G HN 0.298 nan 8.290 nan 0.000 0.543 179 W N 1.457 122.761 121.300 0.007 0.000 2.820 179 W HA 0.714 5.373 4.660 -0.000 0.000 0.350 179 W C -0.687 175.870 176.519 0.063 0.000 1.116 179 W CA -1.354 56.015 57.345 0.040 0.000 1.146 179 W CB 1.911 31.398 29.460 0.044 0.000 1.433 179 W HN 0.261 nan 8.180 nan 0.000 0.561 180 V N 2.256 122.378 119.914 0.348 0.000 2.540 180 V HA 0.353 4.473 4.120 -0.000 0.000 0.302 180 V C -1.005 175.293 176.094 0.339 0.000 1.035 180 V CA -1.004 61.464 62.300 0.280 0.000 0.873 180 V CB 1.852 33.775 31.823 0.165 0.000 0.992 180 V HN 0.346 nan 8.190 nan 0.000 0.428 181 F N 4.104 124.198 119.950 0.239 0.000 2.405 181 F HA 0.516 5.042 4.527 -0.000 0.000 0.355 181 F C 0.058 175.965 175.800 0.179 0.000 1.121 181 F CA -0.261 57.874 58.000 0.224 0.000 1.112 181 F CB 1.057 40.213 39.000 0.260 0.000 1.126 181 F HN 0.492 nan 8.300 nan 0.000 0.481 182 D N 5.881 125.945 120.400 -0.560 0.000 2.359 182 D HA 0.047 4.687 4.640 -0.000 0.000 0.230 182 D C 0.926 176.741 176.300 -0.808 0.000 1.118 182 D CA 0.051 53.776 54.000 -0.458 0.000 0.844 182 D CB 1.806 42.483 40.800 -0.206 0.000 1.059 182 D HN 0.555 nan 8.370 nan 0.000 0.493 183 V N 5.115 124.717 119.914 -0.519 0.000 2.688 183 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 183 V C 1.426 177.385 176.094 -0.226 0.000 1.084 183 V CA 1.715 63.838 62.300 -0.296 0.000 1.103 183 V CB -0.296 31.530 31.823 0.006 0.000 0.688 183 V HN 0.528 nan 8.190 nan 0.000 0.480 184 N N 1.016 119.592 118.700 -0.206 0.000 2.409 184 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 184 N C 0.864 176.268 175.510 -0.177 0.000 1.032 184 N CA 1.533 54.498 53.050 -0.142 0.000 0.898 184 N CB -0.001 38.430 38.487 -0.094 0.000 0.971 184 N HN 0.861 nan 8.380 nan 0.000 0.441 185 D N -2.253 117.984 120.400 -0.271 0.000 2.525 185 D HA 0.172 4.812 4.640 -0.000 0.000 0.231 185 D C 1.050 176.888 176.300 -0.770 0.000 1.216 185 D CA 0.180 53.935 54.000 -0.408 0.000 0.813 185 D CB -0.111 40.553 40.800 -0.227 0.000 1.108 185 D HN 0.082 nan 8.370 nan 0.000 0.524 186 G N 0.044 108.504 108.800 -0.567 0.000 2.168 186 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 186 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 186 G C -0.141 174.604 174.900 -0.258 0.000 0.977 186 G CA 0.097 44.950 45.100 -0.411 0.000 0.659 186 G HN 0.396 nan 8.290 nan 0.000 0.533 187 F N 0.232 120.095 119.950 -0.145 0.000 2.420 187 F HA 0.576 5.103 4.527 -0.000 0.000 0.342 187 F C 1.085 176.883 175.800 -0.003 0.000 1.113 187 F CA -1.254 56.722 58.000 -0.041 0.000 1.059 187 F CB 1.190 40.150 39.000 -0.066 0.000 1.128 187 F HN -0.128 nan 8.300 nan 0.000 0.475 188 L N 4.694 126.105 121.223 0.313 0.000 2.410 188 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 188 L C -0.190 176.704 176.870 0.040 0.000 1.152 188 L CA -0.572 54.395 54.840 0.212 0.000 0.855 188 L CB 0.950 43.056 42.059 0.079 0.000 1.129 188 L HN 0.419 nan 8.230 nan 0.000 0.463 189 V N 1.376 121.327 119.914 0.062 0.000 2.487 189 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 189 V C -0.419 175.696 176.094 0.034 0.000 1.028 189 V CA -0.830 61.469 62.300 -0.002 0.000 0.860 189 V CB 1.784 33.618 31.823 0.019 0.000 0.991 189 V HN 0.686 nan 8.190 nan 0.000 0.427 190 D N 4.383 124.762 120.400 -0.035 0.000 2.424 190 D HA 0.208 4.848 4.640 -0.000 0.000 0.244 190 D C 0.800 177.191 176.300 0.151 0.000 1.134 190 D CA 0.180 54.256 54.000 0.127 0.000 0.881 190 D CB 1.692 42.537 40.800 0.076 0.000 1.191 190 D HN 0.678 nan 8.370 nan 0.000 0.445 191 Q N 2.392 122.320 119.800 0.214 0.000 2.408 191 Q HA 0.172 4.512 4.340 -0.000 0.000 0.205 191 Q C 1.266 177.324 176.000 0.097 0.000 0.919 191 Q CA 0.742 56.619 55.803 0.124 0.000 0.932 191 Q CB 0.628 29.435 28.738 0.115 0.000 1.058 191 Q HN 0.827 nan 8.270 nan 0.000 0.517 192 G N 0.527 109.411 108.800 0.139 0.000 2.141 192 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 192 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 192 G C 0.035 174.989 174.900 0.091 0.000 0.982 192 G CA 0.246 45.408 45.100 0.103 0.000 0.662 192 G HN 0.186 nan 8.290 nan 0.000 0.527 193 V N 1.468 121.449 119.914 0.112 0.000 2.406 193 V HA 0.792 4.912 4.120 -0.000 0.000 0.272 193 V C 0.417 176.575 176.094 0.106 0.000 1.043 193 V CA -0.257 62.114 62.300 0.117 0.000 0.915 193 V CB 1.600 33.518 31.823 0.159 0.000 0.988 193 V HN 0.389 nan 8.190 nan 0.000 0.466 194 M N 5.135 124.781 119.600 0.077 0.000 2.215 194 M HA 0.630 5.110 4.480 -0.000 0.000 0.251 194 M C -1.084 175.214 176.300 -0.003 0.000 0.987 194 M CA -0.341 54.970 55.300 0.020 0.000 1.025 194 M CB 1.589 34.234 32.600 0.075 0.000 2.064 194 M HN 0.742 nan 8.290 nan 0.000 0.473 195 A N 3.018 125.830 122.820 -0.013 0.000 2.343 195 A HA 0.771 5.091 4.320 -0.000 0.000 0.316 195 A C 0.531 178.079 177.584 -0.060 0.000 1.104 195 A CA -0.295 51.724 52.037 -0.030 0.000 0.768 195 A CB 0.651 19.714 19.000 0.105 0.000 1.213 195 A HN 0.832 nan 8.150 nan 0.000 0.456 196 T N -1.670 112.722 114.554 -0.269 0.000 3.084 196 T HA 0.480 4.830 4.350 -0.000 0.000 0.270 196 T C 0.360 174.438 174.700 -1.036 0.000 1.008 196 T CA 0.482 62.388 62.100 -0.322 0.000 0.900 196 T CB -0.776 67.991 68.868 -0.168 0.000 1.084 196 T HN 1.731 nan 8.240 nan 0.000 0.538 197 S N -0.595 114.119 115.700 -1.643 0.000 2.656 197 S HA 0.550 5.020 4.470 -0.000 0.000 0.265 197 S C 0.198 174.003 174.600 -1.326 0.000 1.110 197 S CA -0.948 56.188 58.200 -1.774 0.000 0.821 197 S CB 1.867 64.626 63.200 -0.735 0.000 1.099 197 S HN 0.003 nan 8.310 nan 0.000 0.471 198 R N 0.918 121.060 120.500 -0.597 0.000 2.075 198 R HA 0.076 4.416 4.340 -0.000 0.000 0.232 198 R C 1.721 177.952 176.300 -0.115 0.000 1.126 198 R CA 2.360 58.386 56.100 -0.124 0.000 0.963 198 R CB -1.200 29.141 30.300 0.069 0.000 0.858 198 R HN 0.808 nan 8.270 nan 0.000 0.435 199 E N -0.713 119.399 120.200 -0.147 0.000 2.033 199 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 199 E C 1.875 178.425 176.600 -0.082 0.000 1.011 199 E CA 2.530 58.876 56.400 -0.089 0.000 0.815 199 E CB -0.593 29.048 29.700 -0.099 0.000 0.755 199 E HN 0.613 nan 8.360 nan 0.000 0.451 200 T N -0.320 114.139 114.554 -0.158 0.000 2.881 200 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 200 T C 1.851 176.527 174.700 -0.040 0.000 1.068 200 T CA 0.938 62.972 62.100 -0.110 0.000 1.131 200 T CB -0.283 68.489 68.868 -0.159 0.000 0.871 200 T HN 0.035 nan 8.240 nan 0.000 0.479 201 L N 1.168 122.368 121.223 -0.038 0.000 1.994 201 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 201 L C 2.647 179.642 176.870 0.208 0.000 1.071 201 L CA 1.850 56.761 54.840 0.119 0.000 0.745 201 L CB -0.687 41.483 42.059 0.185 0.000 0.892 201 L HN 0.041 nan 8.230 nan 0.000 0.431 202 E N 0.028 120.338 120.200 0.184 0.000 2.023 202 E HA -0.246 4.103 4.350 -0.000 0.000 0.196 202 E C 2.330 179.017 176.600 0.145 0.000 1.003 202 E CA 2.090 58.614 56.400 0.207 0.000 0.809 202 E CB -0.522 29.264 29.700 0.144 0.000 0.755 202 E HN 0.582 nan 8.360 nan 0.000 0.449 203 I N 1.209 121.825 120.570 0.077 0.000 2.163 203 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 203 I C 2.502 178.641 176.117 0.036 0.000 1.085 203 I CA 1.664 62.988 61.300 0.041 0.000 1.347 203 I CB -0.287 37.721 38.000 0.014 0.000 1.044 203 I HN 0.095 nan 8.210 nan 0.000 0.408 204 S N -0.324 115.409 115.700 0.054 0.000 2.436 204 S HA -0.218 4.252 4.470 -0.000 0.000 0.228 204 S C 2.058 176.686 174.600 0.046 0.000 1.014 204 S CA 0.569 58.797 58.200 0.046 0.000 0.950 204 S CB -0.774 62.461 63.200 0.057 0.000 0.784 204 S HN 0.543 nan 8.310 nan 0.000 0.504 205 Y N 2.559 122.839 120.300 -0.034 0.000 2.163 205 Y HA 0.056 4.606 4.550 -0.000 0.000 0.288 205 Y C 2.496 178.319 175.900 -0.128 0.000 1.136 205 Y CA 1.490 59.522 58.100 -0.114 0.000 1.147 205 Y CB -0.409 37.886 38.460 -0.274 0.000 0.987 205 Y HN 0.077 nan 8.280 nan 0.000 0.509 206 R N 1.062 121.446 120.500 -0.193 0.000 2.094 206 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 206 R C 1.898 178.072 176.300 -0.210 0.000 1.137 206 R CA 1.908 57.874 56.100 -0.222 0.000 0.943 206 R CB -0.994 29.276 30.300 -0.049 0.000 0.850 206 R HN 0.415 nan 8.270 nan 0.000 0.433 207 N N -0.047 118.580 118.700 -0.123 0.000 2.166 207 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 207 N C 1.448 176.893 175.510 -0.108 0.000 1.019 207 N CA 1.525 54.523 53.050 -0.088 0.000 0.856 207 N CB -0.385 38.077 38.487 -0.043 0.000 0.993 207 N HN 0.294 nan 8.380 nan 0.000 0.426 208 A N 1.077 123.812 122.820 -0.142 0.000 1.872 208 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 208 A C 1.983 179.463 177.584 -0.173 0.000 1.187 208 A CA 0.825 52.786 52.037 -0.127 0.000 0.614 208 A CB -0.394 18.546 19.000 -0.099 0.000 0.826 208 A HN 0.084 nan 8.150 nan 0.000 0.442 209 I N 0.364 120.758 120.570 -0.293 0.000 2.264 209 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 209 I C 2.850 178.877 176.117 -0.151 0.000 1.111 209 I CA 1.308 62.447 61.300 -0.268 0.000 1.382 209 I CB -1.679 36.105 38.000 -0.360 0.000 1.060 209 I HN 0.356 nan 8.210 nan 0.000 0.418 210 A N 0.498 123.235 122.820 -0.137 0.000 1.898 210 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 210 A C 2.529 180.077 177.584 -0.059 0.000 1.181 210 A CA 1.304 53.293 52.037 -0.080 0.000 0.620 210 A CB -0.514 18.442 19.000 -0.073 0.000 0.819 210 A HN 0.276 nan 8.150 nan 0.000 0.442 211 R N -1.095 119.366 120.500 -0.064 0.000 2.070 211 R HA -0.079 4.261 4.340 -0.000 0.000 0.233 211 R C 1.872 178.146 176.300 -0.042 0.000 1.137 211 R CA 1.377 57.450 56.100 -0.045 0.000 0.945 211 R CB -0.401 29.875 30.300 -0.041 0.000 0.845 211 R HN 0.384 nan 8.270 nan 0.000 0.430 212 L N 0.306 121.494 121.223 -0.059 0.000 2.131 212 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 212 L C 2.000 178.849 176.870 -0.035 0.000 1.092 212 L CA 1.630 56.437 54.840 -0.055 0.000 0.759 212 L CB -0.731 41.274 42.059 -0.091 0.000 0.903 212 L HN 0.074 nan 8.230 nan 0.000 0.435 213 S N -0.976 114.706 115.700 -0.031 0.000 2.515 213 S HA 0.117 4.587 4.470 -0.000 0.000 0.231 213 S C 0.991 175.598 174.600 0.011 0.000 0.987 213 S CA 0.143 58.344 58.200 0.003 0.000 0.936 213 S CB -0.171 63.032 63.200 0.006 0.000 0.766 213 S HN 0.223 nan 8.310 nan 0.000 0.528 214 I N 3.904 124.472 120.570 -0.003 0.000 2.312 214 I HA 0.266 4.435 4.170 -0.000 0.000 0.291 214 I C -0.187 175.932 176.117 0.003 0.000 1.031 214 I CA -0.339 60.962 61.300 0.002 0.000 1.293 214 I CB 0.742 38.739 38.000 -0.006 0.000 1.403 214 I HN 0.144 nan 8.210 nan 0.000 0.484 215 L N 4.538 125.767 121.223 0.011 0.000 2.346 215 L HA 0.685 5.025 4.340 -0.000 0.000 0.274 215 L C -1.010 175.865 176.870 0.007 0.000 1.007 215 L CA -0.872 53.974 54.840 0.009 0.000 0.818 215 L CB 1.997 44.067 42.059 0.017 0.000 1.284 215 L HN 0.432 nan 8.230 nan 0.000 0.424 216 D N 1.704 122.106 120.400 0.003 0.000 2.304 216 D HA 0.236 4.876 4.640 -0.000 0.000 0.250 216 D C -0.113 176.189 176.300 0.004 0.000 1.107 216 D CA -0.348 53.653 54.000 0.002 0.000 0.885 216 D CB 1.407 42.207 40.800 -0.001 0.000 1.192 216 D HN 0.475 nan 8.370 nan 0.000 0.436 217 E N 0.000 120.202 120.200 0.004 0.000 2.725 217 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 217 E CA 0.000 56.403 56.400 0.005 0.000 0.976 217 E CB 0.000 29.703 29.700 0.006 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440