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 3frb_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLYEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.718 174.700 0.029 0.000 1.109 1 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 1 T CB 0.000 68.612 68.868 -0.427 0.000 0.612 2 L N 3.284 124.549 121.223 0.070 0.000 2.272 2 L HA 0.813 5.152 4.340 -0.002 0.000 0.289 2 L C -0.393 176.546 176.870 0.116 0.000 1.032 2 L CA 0.389 55.285 54.840 0.094 0.000 0.810 2 L CB 1.138 43.286 42.059 0.148 0.000 1.205 2 L HN 0.702 nan 8.230 nan 0.000 0.422 3 S N 4.918 120.647 115.700 0.049 0.000 2.542 3 S HA 0.613 5.082 4.470 -0.002 0.000 0.293 3 S C -0.386 174.365 174.600 0.251 0.000 1.089 3 S CA -0.617 57.678 58.200 0.158 0.000 0.961 3 S CB 1.628 64.953 63.200 0.209 0.000 1.062 3 S HN 0.496 nan 8.310 nan 0.000 0.483 4 I N 2.201 122.944 120.570 0.288 0.000 2.474 4 I HA 0.292 4.461 4.170 -0.002 0.000 0.287 4 I C -0.930 175.422 176.117 0.392 0.000 1.048 4 I CA -0.433 61.074 61.300 0.344 0.000 1.383 4 I CB 0.943 39.093 38.000 0.249 0.000 1.412 4 I HN 0.354 nan 8.210 nan 0.000 0.531 5 L N 8.675 130.162 121.223 0.440 0.000 2.372 5 L HA 0.672 5.011 4.340 -0.002 0.000 0.273 5 L C -1.125 175.874 176.870 0.215 0.000 0.989 5 L CA -0.330 54.714 54.840 0.340 0.000 0.841 5 L CB 1.449 43.724 42.059 0.361 0.000 1.225 5 L HN 0.369 nan 8.230 nan 0.000 0.414 6 V N 4.254 124.167 119.914 -0.003 0.000 3.048 6 V HA 0.932 5.051 4.120 -0.002 0.000 0.303 6 V C -1.131 174.852 176.094 -0.186 0.000 1.214 6 V CA 0.028 62.232 62.300 -0.160 0.000 0.984 6 V CB 2.238 33.653 31.823 -0.680 0.000 1.054 6 V HN 0.988 nan 8.190 nan 0.000 0.430 7 A N 4.234 127.006 122.820 -0.081 0.000 2.318 7 A HA 0.984 5.303 4.320 -0.002 0.000 0.324 7 A C -0.922 176.670 177.584 0.014 0.000 1.170 7 A CA -0.092 51.876 52.037 -0.115 0.000 0.810 7 A CB 0.841 19.847 19.000 0.010 0.000 1.198 7 A HN 1.857 nan 8.150 nan 0.000 0.484 8 H N 0.033 118.979 119.070 -0.206 0.000 3.016 8 H HA 0.699 5.254 4.556 -0.002 0.000 0.362 8 H C -0.952 174.249 175.328 -0.211 0.000 1.233 8 H CA -0.592 55.403 56.048 -0.089 0.000 1.124 8 H CB 1.022 30.741 29.762 -0.071 0.000 1.850 8 H HN 0.530 nan 8.280 nan 0.000 0.549 9 D N 1.075 121.600 120.400 0.209 0.000 2.539 9 D HA 0.092 4.731 4.640 -0.002 0.000 0.280 9 D C 1.056 177.521 176.300 0.274 0.000 1.208 9 D CA -0.819 53.244 54.000 0.106 0.000 1.088 9 D CB 0.505 41.434 40.800 0.215 0.000 1.149 9 D HN 0.571 nan 8.370 nan 0.000 0.596 10 L N -1.268 120.064 121.223 0.180 0.000 2.275 10 L HA -0.104 4.235 4.340 -0.002 0.000 0.215 10 L C 1.687 178.656 176.870 0.165 0.000 1.119 10 L CA 1.139 56.070 54.840 0.153 0.000 0.790 10 L CB -0.451 41.665 42.059 0.095 0.000 0.919 10 L HN 0.355 nan 8.230 nan 0.000 0.443 11 Q N -0.600 119.320 119.800 0.199 0.000 2.172 11 Q HA 0.223 4.562 4.340 -0.002 0.000 0.217 11 Q C 0.051 176.224 176.000 0.288 0.000 0.832 11 Q CA -0.245 55.689 55.803 0.217 0.000 1.010 11 Q CB 0.809 29.694 28.738 0.244 0.000 1.133 11 Q HN 0.203 nan 8.270 nan 0.000 0.489 12 R N -0.571 120.038 120.500 0.183 0.000 3.936 12 R HA -0.127 4.212 4.340 -0.002 0.000 0.366 12 R C -0.568 175.810 176.300 0.129 0.000 1.158 12 R CA 0.186 56.304 56.100 0.030 0.000 0.969 12 R CB -2.057 28.276 30.300 0.055 0.000 1.504 12 R HN 0.066 nan 8.270 nan 0.000 0.538 13 V N 2.097 121.998 119.914 -0.021 0.000 2.599 13 V HA -0.045 4.074 4.120 -0.002 0.000 0.300 13 V C 1.787 177.918 176.094 0.063 0.000 1.034 13 V CA 1.424 63.523 62.300 -0.334 0.000 1.115 13 V CB 0.705 32.423 31.823 -0.174 0.000 0.934 13 V HN 0.371 nan 8.190 nan 0.000 0.485 14 I N 1.608 122.168 120.570 -0.017 0.000 4.288 14 I HA 0.669 4.838 4.170 -0.002 0.000 0.331 14 I C 0.741 176.780 176.117 -0.130 0.000 1.322 14 I CA 0.207 61.578 61.300 0.118 0.000 1.149 14 I CB 0.772 38.906 38.000 0.223 0.000 1.112 14 I HN 0.605 nan 8.210 nan 0.000 0.403 15 G N 1.027 109.724 108.800 -0.172 0.000 2.742 15 G HA2 0.566 4.525 3.960 -0.002 0.000 0.296 15 G HA3 0.566 4.525 3.960 -0.002 0.000 0.296 15 G C -2.144 172.746 174.900 -0.017 0.000 1.436 15 G CA -0.427 44.582 45.100 -0.152 0.000 0.928 15 G HN 0.091 nan 8.290 nan 0.000 0.520 16 F N 1.141 120.971 119.950 -0.200 0.000 2.585 16 F HA 0.466 4.992 4.527 -0.002 0.000 0.319 16 F C 0.504 176.248 175.800 -0.093 0.000 1.165 16 F CA -0.495 57.435 58.000 -0.115 0.000 0.949 16 F CB 1.664 40.609 39.000 -0.092 0.000 1.218 16 F HN 0.737 nan 8.300 nan 0.000 0.453 17 E N 4.623 124.453 120.200 -0.616 0.000 2.252 17 E HA -0.331 4.018 4.350 -0.002 0.000 0.218 17 E C -0.190 176.255 176.600 -0.257 0.000 1.253 17 E CA 0.773 56.862 56.400 -0.518 0.000 0.705 17 E CB -1.088 28.183 29.700 -0.715 0.000 1.172 17 E HN 0.801 nan 8.360 nan 0.000 0.369 18 N N -0.478 118.115 118.700 -0.179 0.000 2.741 18 N HA -0.174 4.565 4.740 -0.002 0.000 0.251 18 N C -0.508 174.929 175.510 -0.123 0.000 1.112 18 N CA 1.629 54.606 53.050 -0.123 0.000 0.750 18 N CB -0.384 38.042 38.487 -0.101 0.000 1.119 18 N HN 0.470 nan 8.380 nan 0.000 0.561 19 Q N -0.555 119.161 119.800 -0.140 0.000 2.544 19 Q HA 0.490 4.829 4.340 -0.002 0.000 0.291 19 Q C 0.275 176.131 176.000 -0.241 0.000 1.068 19 Q CA -0.738 54.972 55.803 -0.155 0.000 0.785 19 Q CB 1.258 29.923 28.738 -0.121 0.000 1.481 19 Q HN 0.187 nan 8.270 nan 0.000 0.430 20 L N 2.321 123.341 121.223 -0.339 0.000 2.416 20 L HA 0.124 4.463 4.340 -0.002 0.000 0.272 20 L C -1.341 175.096 176.870 -0.720 0.000 1.161 20 L CA -1.180 53.245 54.840 -0.690 0.000 0.845 20 L CB 0.115 41.746 42.059 -0.715 0.000 1.119 20 L HN 0.370 nan 8.230 nan 0.000 0.464 21 P HA -0.070 nan 4.420 nan 0.000 0.223 21 P C -0.941 176.166 177.300 -0.321 0.000 1.151 21 P CA 0.680 63.479 63.100 -0.502 0.000 0.787 21 P CB 0.124 31.562 31.700 -0.437 0.000 0.788 22 W N -1.743 119.401 121.300 -0.260 0.000 2.719 22 W HA 0.606 5.265 4.660 -0.002 0.000 0.352 22 W C -0.551 175.977 176.519 0.015 0.000 1.085 22 W CA -1.277 55.967 57.345 -0.167 0.000 1.187 22 W CB -0.161 29.018 29.460 -0.468 0.000 1.417 22 W HN -0.190 nan 8.180 nan 0.000 0.557 23 H N 2.267 121.484 119.070 0.245 0.000 2.597 23 H HA 0.566 5.121 4.556 -0.002 0.000 0.303 23 H C -1.456 173.986 175.328 0.189 0.000 1.057 23 H CA -0.950 55.198 56.048 0.167 0.000 1.261 23 H CB 1.003 30.832 29.762 0.111 0.000 1.397 23 H HN 0.501 nan 8.280 nan 0.000 0.461 24 L N 8.854 129.995 121.223 -0.136 0.000 2.457 24 L HA 0.330 4.669 4.340 -0.002 0.000 0.259 24 L C -2.179 174.575 176.870 -0.192 0.000 1.377 24 L CA -1.601 53.142 54.840 -0.161 0.000 0.887 24 L CB 1.630 43.635 42.059 -0.091 0.000 1.085 24 L HN 0.541 nan 8.230 nan 0.000 0.509 25 P HA -0.152 nan 4.420 nan 0.000 0.216 25 P C 1.254 178.515 177.300 -0.066 0.000 1.154 25 P CA 1.223 64.235 63.100 -0.147 0.000 0.865 25 P CB 0.274 31.900 31.700 -0.124 0.000 0.789 26 N N -0.559 118.098 118.700 -0.071 0.000 2.223 26 N HA -0.180 4.559 4.740 -0.002 0.000 0.185 26 N C 1.510 177.030 175.510 0.017 0.000 1.016 26 N CA 1.403 54.442 53.050 -0.018 0.000 0.863 26 N CB -0.551 37.929 38.487 -0.012 0.000 0.983 26 N HN 0.171 nan 8.380 nan 0.000 0.429 27 D N 0.308 120.674 120.400 -0.056 0.000 2.144 27 D HA -0.041 4.598 4.640 -0.002 0.000 0.200 27 D C 2.191 178.536 176.300 0.075 0.000 0.978 27 D CA 0.648 54.665 54.000 0.028 0.000 0.833 27 D CB 0.028 40.787 40.800 -0.068 0.000 0.961 27 D HN 0.184 nan 8.370 nan 0.000 0.470 28 L N -0.089 121.157 121.223 0.039 0.000 2.109 28 L HA -0.051 4.288 4.340 -0.002 0.000 0.207 28 L C 2.549 179.433 176.870 0.023 0.000 1.086 28 L CA 0.833 55.700 54.840 0.045 0.000 0.760 28 L CB -0.415 41.666 42.059 0.036 0.000 0.910 28 L HN 0.068 nan 8.230 nan 0.000 0.437 29 K N -0.488 119.917 120.400 0.008 0.000 2.063 29 K HA -0.276 4.043 4.320 -0.002 0.000 0.208 29 K C 2.335 178.897 176.600 -0.063 0.000 1.048 29 K CA 1.415 57.688 56.287 -0.022 0.000 0.928 29 K CB -0.248 32.243 32.500 -0.014 0.000 0.713 29 K HN 0.304 nan 8.250 nan 0.000 0.442 30 H N 0.278 119.251 119.070 -0.160 0.000 2.353 30 H HA -0.132 4.423 4.556 -0.002 0.000 0.298 30 H C 1.943 177.125 175.328 -0.242 0.000 1.103 30 H CA 1.968 57.840 56.048 -0.292 0.000 1.293 30 H CB -0.011 29.504 29.762 -0.412 0.000 1.372 30 H HN 0.095 nan 8.280 nan 0.000 0.501 31 V N 1.333 121.234 119.914 -0.021 0.000 2.307 31 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 31 V C 2.818 178.809 176.094 -0.172 0.000 1.045 31 V CA 1.980 64.246 62.300 -0.057 0.000 1.024 31 V CB -0.510 31.372 31.823 0.100 0.000 0.651 31 V HN 0.354 nan 8.190 nan 0.000 0.449 32 K N 0.214 120.543 120.400 -0.118 0.000 2.009 32 K HA -0.302 4.017 4.320 -0.002 0.000 0.210 32 K C 2.274 178.761 176.600 -0.188 0.000 1.049 32 K CA 2.278 58.488 56.287 -0.128 0.000 0.929 32 K CB -0.165 32.286 32.500 -0.080 0.000 0.714 32 K HN 0.315 nan 8.250 nan 0.000 0.440 33 K N 0.811 121.076 120.400 -0.225 0.000 2.057 33 K HA -0.090 4.229 4.320 -0.002 0.000 0.207 33 K C 2.093 178.515 176.600 -0.298 0.000 1.049 33 K CA 1.115 57.257 56.287 -0.241 0.000 0.931 33 K CB -0.093 32.242 32.500 -0.274 0.000 0.714 33 K HN 0.144 nan 8.250 nan 0.000 0.440 34 L N 0.091 121.036 121.223 -0.463 0.000 2.072 34 L HA -0.108 4.231 4.340 -0.002 0.000 0.205 34 L C 2.126 178.672 176.870 -0.541 0.000 1.079 34 L CA 1.600 56.083 54.840 -0.595 0.000 0.752 34 L CB -0.235 41.276 42.059 -0.913 0.000 0.906 34 L HN 0.368 nan 8.230 nan 0.000 0.436 35 S N -3.342 112.047 115.700 -0.519 0.000 2.511 35 S HA 0.061 4.530 4.470 -0.002 0.000 0.214 35 S C 0.912 175.439 174.600 -0.122 0.000 0.997 35 S CA -0.367 57.548 58.200 -0.474 0.000 0.908 35 S CB -0.189 62.645 63.200 -0.611 0.000 0.803 35 S HN 0.143 nan 8.310 nan 0.000 0.504 36 T N 2.790 117.265 114.554 -0.131 0.000 2.908 36 T HA 0.437 4.786 4.350 -0.002 0.000 0.301 36 T C 1.318 175.910 174.700 -0.180 0.000 1.019 36 T CA 1.209 63.236 62.100 -0.122 0.000 1.152 36 T CB 0.257 69.056 68.868 -0.115 0.000 0.966 36 T HN 0.981 nan 8.240 nan 0.000 0.540 37 G N 2.384 111.056 108.800 -0.213 0.000 2.159 37 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.256 37 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.256 37 G C 0.188 174.793 174.900 -0.491 0.000 0.977 37 G CA 0.217 45.105 45.100 -0.354 0.000 0.652 37 G HN 0.793 nan 8.290 nan 0.000 0.531 38 H N -0.858 118.226 119.070 0.023 0.000 3.971 38 H HA 0.678 5.233 4.556 -0.002 0.000 0.370 38 H C -0.422 174.934 175.328 0.046 0.000 1.647 38 H CA 0.316 56.412 56.048 0.080 0.000 1.211 38 H CB 0.747 30.633 29.762 0.206 0.000 1.343 38 H HN 0.114 nan 8.280 nan 0.000 0.748 39 T N 2.151 116.848 114.554 0.239 0.000 2.824 39 T HA 0.467 4.816 4.350 -0.002 0.000 0.282 39 T C -0.076 174.679 174.700 0.091 0.000 0.993 39 T CA -0.661 61.501 62.100 0.102 0.000 0.967 39 T CB 0.867 69.777 68.868 0.071 0.000 0.960 39 T HN 0.143 nan 8.240 nan 0.000 0.441 40 L N 3.125 124.325 121.223 -0.038 0.000 2.295 40 L HA 0.648 4.987 4.340 -0.002 0.000 0.285 40 L C -0.450 176.399 176.870 -0.035 0.000 1.035 40 L CA -1.095 53.678 54.840 -0.112 0.000 0.806 40 L CB 1.514 43.290 42.059 -0.472 0.000 1.214 40 L HN 0.304 nan 8.230 nan 0.000 0.426 41 V N 4.892 124.829 119.914 0.039 0.000 2.398 41 V HA 0.525 4.644 4.120 -0.002 0.000 0.286 41 V C 0.142 176.290 176.094 0.090 0.000 1.026 41 V CA -0.409 61.907 62.300 0.027 0.000 0.868 41 V CB 1.471 33.296 31.823 0.004 0.000 0.982 41 V HN 0.814 nan 8.190 nan 0.000 0.443 42 M N 3.387 123.022 119.600 0.059 0.000 2.593 42 M HA 0.882 5.361 4.480 -0.002 0.000 0.290 42 M C 0.099 176.393 176.300 -0.010 0.000 1.244 42 M CA -0.611 54.741 55.300 0.087 0.000 0.857 42 M CB 2.067 34.813 32.600 0.243 0.000 1.738 42 M HN 0.541 nan 8.290 nan 0.000 0.461 43 G N 0.472 109.255 108.800 -0.027 0.000 2.572 43 G HA2 0.265 4.224 3.960 -0.002 0.000 0.261 43 G HA3 0.265 4.224 3.960 -0.002 0.000 0.261 43 G C 0.357 175.251 174.900 -0.009 0.000 1.197 43 G CA -0.575 44.495 45.100 -0.050 0.000 0.870 43 G HN 0.902 nan 8.290 nan 0.000 0.548 44 R N 0.261 120.739 120.500 -0.038 0.000 2.081 44 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 44 R C 2.231 178.600 176.300 0.115 0.000 1.131 44 R CA 1.540 57.644 56.100 0.007 0.000 0.960 44 R CB -0.329 29.948 30.300 -0.037 0.000 0.856 44 R HN 0.624 nan 8.270 nan 0.000 0.436 45 K N -0.769 119.666 120.400 0.057 0.000 2.057 45 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 45 K C 2.117 178.743 176.600 0.043 0.000 1.050 45 K CA 1.804 58.118 56.287 0.044 0.000 0.935 45 K CB -0.164 32.341 32.500 0.009 0.000 0.715 45 K HN 0.151 nan 8.250 nan 0.000 0.439 46 T N 1.330 115.910 114.554 0.044 0.000 2.684 46 T HA -0.171 4.178 4.350 -0.002 0.000 0.267 46 T C 1.466 176.225 174.700 0.099 0.000 1.036 46 T CA 1.345 63.468 62.100 0.038 0.000 1.148 46 T CB -0.340 68.543 68.868 0.026 0.000 0.863 46 T HN 0.233 nan 8.240 nan 0.000 0.436 47 F N 2.119 122.095 119.950 0.043 0.000 2.095 47 F HA -0.139 4.387 4.527 -0.002 0.000 0.298 47 F C 2.431 178.277 175.800 0.076 0.000 1.104 47 F CA 1.353 59.402 58.000 0.081 0.000 1.232 47 F CB -0.108 38.950 39.000 0.097 0.000 0.987 47 F HN -0.029 nan 8.300 nan 0.000 0.475 48 E N 0.192 120.392 120.200 -0.000 0.000 2.097 48 E HA -0.228 4.121 4.350 -0.002 0.000 0.196 48 E C 2.465 178.964 176.600 -0.169 0.000 1.000 48 E CA 1.288 57.626 56.400 -0.103 0.000 0.804 48 E CB -0.943 28.785 29.700 0.046 0.000 0.740 48 E HN 0.423 nan 8.360 nan 0.000 0.454 49 S N -0.205 115.429 115.700 -0.110 0.000 2.370 49 S HA -0.109 4.360 4.470 -0.002 0.000 0.226 49 S C 1.992 176.508 174.600 -0.140 0.000 1.033 49 S CA 1.029 59.164 58.200 -0.108 0.000 1.011 49 S CB -0.157 62.993 63.200 -0.084 0.000 0.852 49 S HN 0.230 nan 8.310 nan 0.000 0.457 50 I N 0.292 120.756 120.570 -0.177 0.000 2.876 50 I HA 0.142 4.311 4.170 -0.002 0.000 0.264 50 I C 2.054 178.016 176.117 -0.259 0.000 1.204 50 I CA 0.628 61.832 61.300 -0.160 0.000 1.485 50 I CB -0.290 37.671 38.000 -0.064 0.000 1.103 50 I HN 0.612 nan 8.210 nan 0.000 0.446 51 G N 1.613 110.134 108.800 -0.465 0.000 4.526 51 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.217 51 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.217 51 G C 0.475 175.086 174.900 -0.481 0.000 1.428 51 G CA 0.411 45.265 45.100 -0.410 0.000 0.928 51 G HN 0.452 nan 8.290 nan 0.000 0.639 52 K N 1.949 122.195 120.400 -0.257 0.000 2.280 52 K HA 0.763 5.082 4.320 -0.002 0.000 0.234 52 K C -2.958 173.712 176.600 0.116 0.000 1.028 52 K CA -1.894 54.370 56.287 -0.037 0.000 0.882 52 K CB 2.271 34.779 32.500 0.014 0.000 1.194 52 K HN 0.308 nan 8.250 nan 0.000 0.458 53 P HA 0.121 nan 4.420 nan 0.000 0.278 53 P C -0.471 176.893 177.300 0.107 0.000 1.238 53 P CA -0.436 62.820 63.100 0.260 0.000 0.794 53 P CB 0.506 32.326 31.700 0.201 0.000 0.955 54 L N 3.689 124.949 121.223 0.061 0.000 2.513 54 L HA 0.132 4.471 4.340 -0.002 0.000 0.272 54 L C -1.837 175.027 176.870 -0.009 0.000 1.187 54 L CA -1.713 53.131 54.840 0.007 0.000 0.895 54 L CB -0.793 41.234 42.059 -0.054 0.000 1.147 54 L HN 0.198 nan 8.230 nan 0.000 0.483 55 P HA -0.049 nan 4.420 nan 0.000 0.265 55 P C -0.197 177.079 177.300 -0.039 0.000 1.187 55 P CA 0.336 63.424 63.100 -0.019 0.000 0.766 55 P CB 0.210 31.899 31.700 -0.017 0.000 0.820 56 N N -0.620 118.056 118.700 -0.040 0.000 2.815 56 N HA -0.186 4.553 4.740 -0.002 0.000 0.249 56 N C -0.157 175.310 175.510 -0.071 0.000 1.114 56 N CA 0.390 53.408 53.050 -0.054 0.000 0.717 56 N CB -0.942 37.511 38.487 -0.058 0.000 1.074 56 N HN 0.595 nan 8.380 nan 0.000 0.555 57 R N -1.144 119.318 120.500 -0.063 0.000 2.712 57 R HA 0.393 4.732 4.340 -0.002 0.000 0.272 57 R C -1.400 174.873 176.300 -0.045 0.000 1.032 57 R CA -1.009 55.053 56.100 -0.063 0.000 0.874 57 R CB 1.124 31.375 30.300 -0.082 0.000 1.256 57 R HN 0.064 nan 8.270 nan 0.000 0.468 58 R N 1.457 121.939 120.500 -0.030 0.000 2.370 58 R HA 0.169 4.508 4.340 -0.002 0.000 0.309 58 R C -0.766 175.509 176.300 -0.042 0.000 1.059 58 R CA 0.044 56.129 56.100 -0.025 0.000 0.981 58 R CB 0.429 30.724 30.300 -0.009 0.000 0.972 58 R HN 0.534 nan 8.270 nan 0.000 0.437 59 N N 3.718 122.396 118.700 -0.037 0.000 2.425 59 N HA 0.190 4.929 4.740 -0.002 0.000 0.268 59 N C -1.221 174.255 175.510 -0.057 0.000 0.991 59 N CA -0.415 52.611 53.050 -0.041 0.000 0.931 59 N CB 2.206 40.699 38.487 0.010 0.000 1.130 59 N HN 0.184 nan 8.380 nan 0.000 0.493 60 V N 2.717 122.590 119.914 -0.070 0.000 2.487 60 V HA 0.332 4.451 4.120 -0.002 0.000 0.298 60 V C 0.080 176.090 176.094 -0.140 0.000 1.028 60 V CA -0.795 61.444 62.300 -0.101 0.000 0.860 60 V CB 1.928 33.701 31.823 -0.084 0.000 0.991 60 V HN 0.291 nan 8.190 nan 0.000 0.427 61 V N 5.880 125.647 119.914 -0.245 0.000 2.398 61 V HA 0.421 4.540 4.120 -0.002 0.000 0.286 61 V C -0.256 175.616 176.094 -0.369 0.000 1.026 61 V CA -0.601 61.490 62.300 -0.348 0.000 0.868 61 V CB 1.654 33.078 31.823 -0.664 0.000 0.982 61 V HN 0.698 nan 8.190 nan 0.000 0.443 62 L N 5.522 126.591 121.223 -0.256 0.000 2.265 62 L HA 0.784 5.123 4.340 -0.002 0.000 0.288 62 L C 0.000 176.747 176.870 -0.206 0.000 1.058 62 L CA 1.091 55.801 54.840 -0.216 0.000 0.809 62 L CB 1.144 43.120 42.059 -0.139 0.000 1.179 62 L HN 0.885 nan 8.230 nan 0.000 0.429 63 T N 1.142 115.592 114.554 -0.174 0.000 2.840 63 T HA 0.330 4.679 4.350 -0.002 0.000 0.317 63 T C 0.679 175.433 174.700 0.089 0.000 1.401 63 T CA 0.055 62.096 62.100 -0.098 0.000 1.028 63 T CB 1.145 69.868 68.868 -0.243 0.000 1.317 63 T HN 0.680 nan 8.240 nan 0.000 0.495 64 S N 1.161 116.885 115.700 0.041 0.000 2.527 64 S HA 0.116 4.585 4.470 -0.002 0.000 0.222 64 S C 0.490 175.066 174.600 -0.041 0.000 0.985 64 S CA 0.281 58.489 58.200 0.013 0.000 0.921 64 S CB -0.230 62.960 63.200 -0.016 0.000 0.772 64 S HN 0.736 nan 8.310 nan 0.000 0.529 65 D N 2.982 123.407 120.400 0.042 0.000 2.336 65 D HA 0.178 4.817 4.640 -0.002 0.000 0.249 65 D C 1.344 177.698 176.300 0.090 0.000 1.213 65 D CA 0.257 54.293 54.000 0.059 0.000 0.870 65 D CB 1.408 42.281 40.800 0.121 0.000 1.076 65 D HN 0.287 nan 8.370 nan 0.000 0.483 66 T N 0.240 114.777 114.554 -0.028 0.000 3.007 66 T HA -0.083 4.266 4.350 -0.002 0.000 0.270 66 T C 1.578 176.333 174.700 0.091 0.000 1.107 66 T CA 0.505 62.582 62.100 -0.039 0.000 1.118 66 T CB -0.012 68.797 68.868 -0.098 0.000 0.889 66 T HN 0.171 nan 8.240 nan 0.000 0.506 67 S N 0.419 116.180 115.700 0.102 0.000 2.593 67 S HA 0.316 4.785 4.470 -0.002 0.000 0.217 67 S C 0.126 174.800 174.600 0.123 0.000 0.966 67 S CA -0.669 57.586 58.200 0.090 0.000 0.914 67 S CB -0.490 62.744 63.200 0.057 0.000 0.776 67 S HN 0.633 nan 8.310 nan 0.000 0.523 68 F N 3.534 123.513 119.950 0.047 0.000 2.533 68 F HA 0.293 4.819 4.527 -0.002 0.000 0.378 68 F C 0.395 176.196 175.800 0.002 0.000 1.070 68 F CA -0.010 58.004 58.000 0.023 0.000 1.172 68 F CB 0.226 39.239 39.000 0.021 0.000 1.085 68 F HN -0.053 nan 8.300 nan 0.000 0.552 69 N N 5.488 123.984 118.700 -0.340 0.000 2.732 69 N HA 0.171 4.910 4.740 -0.002 0.000 0.235 69 N C -1.888 173.431 175.510 -0.317 0.000 1.466 69 N CA -0.239 52.686 53.050 -0.209 0.000 0.751 69 N CB 0.624 39.067 38.487 -0.074 0.000 1.317 69 N HN 0.253 nan 8.380 nan 0.000 0.525 70 V N 0.768 120.382 119.914 -0.501 0.000 2.481 70 V HA 0.344 4.463 4.120 -0.002 0.000 0.286 70 V C 0.644 176.651 176.094 -0.146 0.000 1.042 70 V CA -0.747 61.343 62.300 -0.351 0.000 0.928 70 V CB 1.532 33.084 31.823 -0.451 0.000 0.986 70 V HN 0.319 nan 8.190 nan 0.000 0.462 71 E N 2.742 122.895 120.200 -0.078 0.000 2.415 71 E HA 0.267 4.616 4.350 -0.002 0.000 0.260 71 E C 1.097 177.694 176.600 -0.006 0.000 1.016 71 E CA 1.182 57.561 56.400 -0.034 0.000 0.924 71 E CB 0.638 30.326 29.700 -0.021 0.000 0.961 71 E HN 1.026 nan 8.360 nan 0.000 0.459 72 G N 2.577 111.372 108.800 -0.007 0.000 2.175 72 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 72 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 72 G C -0.057 174.846 174.900 0.005 0.000 0.982 72 G CA 0.138 45.242 45.100 0.007 0.000 0.641 72 G HN 0.438 nan 8.290 nan 0.000 0.527 73 V N 1.595 121.500 119.914 -0.016 0.000 2.487 73 V HA 0.544 4.663 4.120 -0.002 0.000 0.298 73 V C -0.825 175.262 176.094 -0.012 0.000 1.028 73 V CA -1.080 61.200 62.300 -0.033 0.000 0.860 73 V CB 1.906 33.671 31.823 -0.096 0.000 0.991 73 V HN 0.234 nan 8.190 nan 0.000 0.427 74 D N 2.674 123.056 120.400 -0.031 0.000 2.210 74 D HA 0.438 5.077 4.640 -0.002 0.000 0.249 74 D C -0.365 175.890 176.300 -0.075 0.000 1.062 74 D CA -0.084 53.893 54.000 -0.038 0.000 0.891 74 D CB 2.497 43.267 40.800 -0.049 0.000 1.186 74 D HN 0.327 nan 8.370 nan 0.000 0.432 75 V N 2.731 122.590 119.914 -0.091 0.000 2.483 75 V HA 0.602 4.721 4.120 -0.002 0.000 0.295 75 V C -0.328 175.554 176.094 -0.353 0.000 1.035 75 V CA -0.557 61.601 62.300 -0.237 0.000 0.896 75 V CB 1.147 32.875 31.823 -0.158 0.000 0.986 75 V HN 0.518 nan 8.190 nan 0.000 0.447 76 I N 3.344 123.666 120.570 -0.413 0.000 2.846 76 I HA 0.650 4.819 4.170 -0.002 0.000 0.307 76 I C -0.136 175.697 176.117 -0.472 0.000 1.053 76 I CA -0.648 60.408 61.300 -0.407 0.000 1.050 76 I CB 2.330 40.200 38.000 -0.218 0.000 1.239 76 I HN 0.593 nan 8.210 nan 0.000 0.439 77 H N 1.526 120.549 119.070 -0.078 0.000 3.170 77 H HA 0.335 4.890 4.556 -0.002 0.000 0.264 77 H C -0.024 175.267 175.328 -0.061 0.000 1.113 77 H CA 0.176 56.182 56.048 -0.070 0.000 1.194 77 H CB 0.901 30.636 29.762 -0.045 0.000 1.553 77 H HN 0.703 nan 8.280 nan 0.000 0.538 78 S N 0.173 115.887 115.700 0.023 0.000 2.546 78 S HA 0.268 4.737 4.470 -0.002 0.000 0.274 78 S C 0.938 175.499 174.600 -0.066 0.000 1.121 78 S CA -0.635 57.562 58.200 -0.006 0.000 0.887 78 S CB 1.025 64.234 63.200 0.014 0.000 1.094 78 S HN -0.109 nan 8.310 nan 0.000 0.474 79 I N 2.678 123.204 120.570 -0.073 0.000 2.194 79 I HA -0.103 4.066 4.170 -0.002 0.000 0.246 79 I C 2.365 178.331 176.117 -0.251 0.000 1.093 79 I CA 1.506 62.721 61.300 -0.142 0.000 1.355 79 I CB -1.175 36.773 38.000 -0.088 0.000 1.046 79 I HN 0.770 nan 8.210 nan 0.000 0.413 80 E N 0.560 120.687 120.200 -0.121 0.000 2.265 80 E HA -0.196 4.153 4.350 -0.002 0.000 0.196 80 E C 1.603 178.142 176.600 -0.102 0.000 0.996 80 E CA 0.747 57.113 56.400 -0.057 0.000 0.832 80 E CB -0.234 29.515 29.700 0.081 0.000 0.756 80 E HN 0.523 nan 8.360 nan 0.000 0.491 81 D N 0.439 120.769 120.400 -0.117 0.000 2.218 81 D HA -0.110 4.529 4.640 -0.002 0.000 0.204 81 D C 1.997 178.212 176.300 -0.143 0.000 0.976 81 D CA 0.426 54.370 54.000 -0.094 0.000 0.853 81 D CB -0.136 40.610 40.800 -0.089 0.000 0.939 81 D HN 0.280 nan 8.370 nan 0.000 0.481 82 I N 0.358 120.752 120.570 -0.292 0.000 2.264 82 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 82 I C 1.685 177.699 176.117 -0.172 0.000 1.111 82 I CA 1.000 62.128 61.300 -0.287 0.000 1.382 82 I CB -0.234 37.513 38.000 -0.421 0.000 1.060 82 I HN 0.006 nan 8.210 nan 0.000 0.418 83 Y N 0.144 120.450 120.300 0.009 0.000 2.616 83 Y HA -0.122 4.427 4.550 -0.001 0.000 0.296 83 Y C 2.322 178.226 175.900 0.007 0.000 1.154 83 Y CA 0.445 58.551 58.100 0.010 0.000 1.325 83 Y CB -0.587 37.879 38.460 0.011 0.000 1.007 83 Y HN 0.206 nan 8.280 nan 0.000 0.542 84 Q N -0.276 119.588 119.800 0.107 0.000 2.391 84 Q HA 0.206 4.545 4.340 -0.002 0.000 0.211 84 Q C 0.103 176.128 176.000 0.042 0.000 0.908 84 Q CA 0.162 56.006 55.803 0.068 0.000 0.920 84 Q CB 0.089 28.853 28.738 0.043 0.000 1.056 84 Q HN 0.357 nan 8.270 nan 0.000 0.523 85 L N 3.132 124.371 121.223 0.027 0.000 2.499 85 L HA 0.147 4.486 4.340 -0.002 0.000 0.273 85 L C -1.834 175.059 176.870 0.038 0.000 1.195 85 L CA -1.272 53.581 54.840 0.021 0.000 0.882 85 L CB -0.277 41.786 42.059 0.006 0.000 1.133 85 L HN 0.078 nan 8.230 nan 0.000 0.483 86 P HA 0.493 nan 4.420 nan 0.000 0.281 86 P C 0.199 177.533 177.300 0.056 0.000 1.264 86 P CA 0.101 63.226 63.100 0.041 0.000 0.824 86 P CB 1.588 33.308 31.700 0.034 0.000 1.092 87 G N -0.051 108.784 108.800 0.058 0.000 2.568 87 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.222 87 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.222 87 G C -0.970 173.986 174.900 0.094 0.000 1.321 87 G CA -0.395 44.760 45.100 0.092 0.000 0.893 87 G HN 0.923 nan 8.290 nan 0.000 0.569 88 H N -0.312 118.751 119.070 -0.012 0.000 2.782 88 H HA 0.479 5.034 4.556 -0.001 0.000 0.285 88 H C -0.040 175.148 175.328 -0.233 0.000 1.093 88 H CA -0.545 55.362 56.048 -0.233 0.000 1.410 88 H CB 0.546 29.995 29.762 -0.522 0.000 1.439 88 H HN 0.385 nan 8.280 nan 0.000 0.469 89 V N 7.390 127.257 119.914 -0.078 0.000 2.350 89 V HA 0.129 4.248 4.120 -0.002 0.000 0.276 89 V C -0.487 175.433 176.094 -0.289 0.000 1.028 89 V CA -0.413 61.825 62.300 -0.103 0.000 0.860 89 V CB 0.535 32.358 31.823 0.000 0.000 0.990 89 V HN 0.593 nan 8.190 nan 0.000 0.453 90 F N 4.897 124.819 119.950 -0.046 0.000 2.385 90 F HA 0.495 5.021 4.527 -0.001 0.000 0.360 90 F C 0.485 176.352 175.800 0.112 0.000 1.122 90 F CA -0.871 57.135 58.000 0.010 0.000 1.090 90 F CB 1.088 40.054 39.000 -0.057 0.000 1.150 90 F HN 0.244 nan 8.300 nan 0.000 0.472 91 I N 4.687 125.448 120.570 0.318 0.000 2.581 91 I HA -0.125 4.044 4.170 -0.002 0.000 0.285 91 I C 0.652 177.036 176.117 0.445 0.000 1.129 91 I CA 0.729 62.211 61.300 0.304 0.000 1.397 91 I CB -0.450 37.716 38.000 0.277 0.000 1.399 91 I HN 0.768 nan 8.210 nan 0.000 0.537 92 F N 4.496 124.513 119.950 0.112 0.000 2.695 92 F HA 0.390 4.916 4.527 -0.002 0.000 0.303 92 F C 1.174 176.993 175.800 0.032 0.000 1.091 92 F CA 0.467 58.541 58.000 0.122 0.000 1.300 92 F CB 0.686 39.733 39.000 0.079 0.000 1.071 92 F HN 0.689 nan 8.300 nan 0.000 0.578 93 G N 0.262 108.869 108.800 -0.322 0.000 2.497 93 G HA2 0.173 4.132 3.960 -0.002 0.000 0.686 93 G HA3 0.173 4.132 3.960 -0.002 0.000 0.686 93 G C -0.169 174.508 174.900 -0.372 0.000 1.288 93 G CA -0.760 43.911 45.100 -0.716 0.000 0.899 93 G HN 0.480 nan 8.290 nan 0.000 0.608 94 G N -1.389 107.232 108.800 -0.299 0.000 3.134 94 G HA2 0.534 4.493 3.960 -0.002 0.000 0.158 94 G HA3 0.534 4.493 3.960 -0.002 0.000 0.158 94 G C 1.139 175.900 174.900 -0.232 0.000 1.334 94 G CA 1.105 46.052 45.100 -0.255 0.000 1.001 94 G HN 1.087 nan 8.290 nan 0.000 0.600 95 Q N -0.584 119.241 119.800 0.042 0.000 2.061 95 Q HA -0.180 4.159 4.340 -0.002 0.000 0.204 95 Q C 2.566 178.603 176.000 0.063 0.000 0.984 95 Q CA 3.136 59.033 55.803 0.157 0.000 0.846 95 Q CB -0.613 28.223 28.738 0.163 0.000 0.902 95 Q HN 0.632 nan 8.270 nan 0.000 0.421 96 T N -0.816 113.740 114.554 0.002 0.000 2.746 96 T HA -0.170 4.179 4.350 -0.002 0.000 0.267 96 T C 1.924 176.606 174.700 -0.031 0.000 1.039 96 T CA 1.292 63.387 62.100 -0.008 0.000 1.142 96 T CB -0.519 68.339 68.868 -0.017 0.000 0.866 96 T HN 0.335 nan 8.240 nan 0.000 0.444 97 L N -0.866 120.295 121.223 -0.104 0.000 2.046 97 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 97 L C 2.781 179.623 176.870 -0.046 0.000 1.077 97 L CA 1.567 56.334 54.840 -0.122 0.000 0.747 97 L CB -0.445 41.475 42.059 -0.231 0.000 0.896 97 L HN 0.243 nan 8.230 nan 0.000 0.432 98 Y N 0.288 120.611 120.300 0.039 0.000 2.181 98 Y HA -0.249 4.299 4.550 -0.002 0.000 0.288 98 Y C 2.556 178.399 175.900 -0.096 0.000 1.146 98 Y CA 1.064 59.158 58.100 -0.009 0.000 1.164 98 Y CB -0.647 37.796 38.460 -0.028 0.000 0.982 98 Y HN 0.240 nan 8.280 nan 0.000 0.515 99 E N 0.060 120.297 120.200 0.062 0.000 2.077 99 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 99 E C 1.903 178.521 176.600 0.031 0.000 0.989 99 E CA 1.514 57.921 56.400 0.011 0.000 0.800 99 E CB -0.157 29.552 29.700 0.014 0.000 0.746 99 E HN 0.601 nan 8.360 nan 0.000 0.452 100 E N -0.467 119.756 120.200 0.038 0.000 2.274 100 E HA -0.093 4.256 4.350 -0.002 0.000 0.194 100 E C 1.552 178.198 176.600 0.076 0.000 0.996 100 E CA 0.663 57.090 56.400 0.044 0.000 0.840 100 E CB 0.196 29.909 29.700 0.021 0.000 0.772 100 E HN 0.198 nan 8.360 nan 0.000 0.491 101 M N -0.555 119.105 119.600 0.100 0.000 2.379 101 M HA 0.135 4.614 4.480 -0.002 0.000 0.265 101 M C 1.928 178.334 176.300 0.176 0.000 1.095 101 M CA 0.107 55.492 55.300 0.143 0.000 1.075 101 M CB -0.019 32.671 32.600 0.149 0.000 1.443 101 M HN 0.076 nan 8.290 nan 0.000 0.519 102 I N 1.711 122.369 120.570 0.148 0.000 2.361 102 I HA -0.244 3.925 4.170 -0.002 0.000 0.251 102 I C 1.259 177.528 176.117 0.252 0.000 1.133 102 I CA 1.627 63.028 61.300 0.169 0.000 1.413 102 I CB -0.089 37.925 38.000 0.025 0.000 1.073 102 I HN 0.145 nan 8.210 nan 0.000 0.424 103 D N 0.267 120.774 120.400 0.179 0.000 2.363 103 D HA -0.039 4.600 4.640 -0.002 0.000 0.226 103 D C 1.703 178.086 176.300 0.138 0.000 1.020 103 D CA 0.488 54.580 54.000 0.153 0.000 0.892 103 D CB 0.140 40.997 40.800 0.096 0.000 0.900 103 D HN 0.386 nan 8.370 nan 0.000 0.531 104 K N 0.101 120.608 120.400 0.178 0.000 2.399 104 K HA 0.108 4.427 4.320 -0.002 0.000 0.196 104 K C 0.949 177.663 176.600 0.189 0.000 1.103 104 K CA 0.101 56.490 56.287 0.170 0.000 0.986 104 K CB 1.107 33.748 32.500 0.235 0.000 0.952 104 K HN 0.075 nan 8.250 nan 0.000 0.541 105 V N 0.550 120.610 119.914 0.242 0.000 3.003 105 V HA 0.144 4.263 4.120 -0.002 0.000 0.305 105 V C 0.930 177.176 176.094 0.252 0.000 1.078 105 V CA -0.223 62.227 62.300 0.249 0.000 1.083 105 V CB 0.886 32.871 31.823 0.269 0.000 1.039 105 V HN -0.003 nan 8.190 nan 0.000 0.481 106 D N 1.726 122.250 120.400 0.207 0.000 2.123 106 D HA 0.016 4.655 4.640 -0.002 0.000 0.200 106 D C 0.365 176.843 176.300 0.296 0.000 0.976 106 D CA 1.961 56.070 54.000 0.183 0.000 0.831 106 D CB 0.095 40.969 40.800 0.124 0.000 0.974 106 D HN 1.008 nan 8.370 nan 0.000 0.469 107 D N -1.242 119.346 120.400 0.314 0.000 2.677 107 D HA 0.358 4.997 4.640 -0.002 0.000 0.298 107 D C -0.755 175.623 176.300 0.129 0.000 1.250 107 D CA -0.663 53.529 54.000 0.319 0.000 0.888 107 D CB 1.102 42.078 40.800 0.292 0.000 1.397 107 D HN -0.168 nan 8.370 nan 0.000 0.461 108 M N -0.067 119.493 119.600 -0.067 0.000 2.326 108 M HA 0.358 4.837 4.480 -0.002 0.000 0.292 108 M C -1.589 174.565 176.300 -0.243 0.000 1.081 108 M CA -0.723 54.475 55.300 -0.170 0.000 0.919 108 M CB 2.550 34.870 32.600 -0.466 0.000 1.634 108 M HN 0.295 nan 8.290 nan 0.000 0.451 109 Y N 3.590 123.903 120.300 0.022 0.000 2.434 109 Y HA 0.556 5.105 4.550 -0.002 0.000 0.341 109 Y C -0.137 175.733 175.900 -0.050 0.000 0.965 109 Y CA -0.356 57.764 58.100 0.033 0.000 1.205 109 Y CB 0.648 39.165 38.460 0.095 0.000 1.121 109 Y HN 0.498 nan 8.280 nan 0.000 0.507 110 I N 3.141 123.703 120.570 -0.014 0.000 2.433 110 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 110 I C -0.321 175.702 176.117 -0.156 0.000 1.001 110 I CA -0.729 60.451 61.300 -0.200 0.000 1.119 110 I CB 1.967 39.763 38.000 -0.340 0.000 1.289 110 I HN 0.449 nan 8.210 nan 0.000 0.438 111 T N 5.631 120.041 114.554 -0.241 0.000 2.727 111 T HA 0.243 4.593 4.350 -0.002 0.000 0.298 111 T C 0.123 174.520 174.700 -0.504 0.000 0.942 111 T CA -0.421 61.478 62.100 -0.336 0.000 0.997 111 T CB 0.704 69.379 68.868 -0.322 0.000 0.917 111 T HN 0.216 nan 8.240 nan 0.000 0.487 112 V N 5.794 125.433 119.914 -0.458 0.000 2.415 112 V HA 0.182 4.301 4.120 -0.002 0.000 0.267 112 V C 0.551 176.397 176.094 -0.413 0.000 1.042 112 V CA -0.610 61.407 62.300 -0.472 0.000 1.000 112 V CB -0.074 31.588 31.823 -0.269 0.000 1.015 112 V HN 0.723 nan 8.190 nan 0.000 0.478 113 I N 5.069 125.351 120.570 -0.480 0.000 2.301 113 I HA 0.236 4.405 4.170 -0.002 0.000 0.292 113 I C 0.825 176.823 176.117 -0.198 0.000 1.046 113 I CA -0.100 60.929 61.300 -0.452 0.000 1.282 113 I CB 0.967 38.436 38.000 -0.884 0.000 1.409 113 I HN 0.630 nan 8.210 nan 0.000 0.484 114 E N 6.110 126.231 120.200 -0.132 0.000 2.346 114 E HA 0.350 4.699 4.350 -0.002 0.000 0.317 114 E C 0.572 177.171 176.600 -0.002 0.000 1.404 114 E CA -0.123 56.238 56.400 -0.065 0.000 1.534 114 E CB 0.500 30.145 29.700 -0.090 0.000 1.309 114 E HN 0.820 nan 8.360 nan 0.000 0.499 115 G N 0.440 109.283 108.800 0.072 0.000 2.682 115 G HA2 0.505 4.464 3.960 -0.002 0.000 0.290 115 G HA3 0.505 4.464 3.960 -0.002 0.000 0.290 115 G C -1.094 173.898 174.900 0.153 0.000 1.425 115 G CA -0.816 44.344 45.100 0.101 0.000 0.807 115 G HN 0.010 nan 8.290 nan 0.000 0.482 116 K N 0.583 120.971 120.400 -0.019 0.000 2.507 116 K HA 0.459 4.778 4.320 -0.002 0.000 0.253 116 K C -1.436 175.111 176.600 -0.088 0.000 0.969 116 K CA -0.264 56.048 56.287 0.042 0.000 0.908 116 K CB 1.519 34.019 32.500 -0.001 0.000 1.127 116 K HN 0.315 nan 8.250 nan 0.000 0.437 117 F N 1.212 121.202 119.950 0.066 0.000 2.470 117 F HA 0.412 4.938 4.527 -0.002 0.000 0.329 117 F C 0.822 176.595 175.800 -0.046 0.000 1.072 117 F CA -1.041 56.981 58.000 0.036 0.000 0.989 117 F CB 1.284 40.371 39.000 0.145 0.000 1.193 117 F HN 0.294 nan 8.300 nan 0.000 0.481 118 R N 1.423 121.918 120.500 -0.009 0.000 2.401 118 R HA 0.561 4.900 4.340 -0.002 0.000 0.299 118 R C -0.485 175.656 176.300 -0.266 0.000 1.064 118 R CA -0.016 55.975 56.100 -0.182 0.000 1.000 118 R CB 0.210 30.278 30.300 -0.387 0.000 0.973 118 R HN 0.854 nan 8.270 nan 0.000 0.438 119 G N 1.999 110.753 108.800 -0.077 0.000 2.619 119 G HA2 0.259 4.218 3.960 -0.002 0.000 0.296 119 G HA3 0.259 4.218 3.960 -0.002 0.000 0.296 119 G C -0.942 174.109 174.900 0.253 0.000 1.334 119 G CA -0.631 44.479 45.100 0.017 0.000 0.934 119 G HN 0.752 nan 8.290 nan 0.000 0.476 120 D N -1.681 118.899 120.400 0.300 0.000 2.503 120 D HA 0.181 4.820 4.640 -0.002 0.000 0.218 120 D C 0.650 177.093 176.300 0.239 0.000 1.183 120 D CA 0.229 54.404 54.000 0.293 0.000 0.827 120 D CB 0.559 41.487 40.800 0.213 0.000 1.034 120 D HN 0.558 nan 8.370 nan 0.000 0.510 121 T N -2.576 112.035 114.554 0.096 0.000 2.956 121 T HA 0.682 5.031 4.350 -0.002 0.000 0.312 121 T C -1.093 173.591 174.700 -0.026 0.000 1.151 121 T CA -0.785 61.402 62.100 0.145 0.000 1.024 121 T CB 1.309 70.227 68.868 0.083 0.000 1.140 121 T HN -0.046 nan 8.240 nan 0.000 0.473 122 F N 1.125 121.167 119.950 0.154 0.000 2.578 122 F HA 0.647 5.173 4.527 -0.002 0.000 0.311 122 F C -0.441 175.486 175.800 0.211 0.000 1.094 122 F CA -1.361 56.739 58.000 0.167 0.000 0.923 122 F CB 1.928 40.993 39.000 0.109 0.000 1.230 122 F HN 0.712 nan 8.300 nan 0.000 0.450 123 F N 5.501 125.572 119.950 0.203 0.000 2.429 123 F HA 0.419 4.945 4.527 -0.002 0.000 0.348 123 F C -2.020 173.848 175.800 0.114 0.000 1.109 123 F CA -2.252 55.804 58.000 0.094 0.000 1.232 123 F CB 0.599 39.543 39.000 -0.093 0.000 1.157 123 F HN 0.141 nan 8.300 nan 0.000 0.564 124 P HA 0.170 nan 4.420 nan 0.000 0.271 124 P C -2.726 174.568 177.300 -0.010 0.000 1.218 124 P CA -1.391 61.602 63.100 -0.178 0.000 0.780 124 P CB -0.078 31.467 31.700 -0.258 0.000 0.901 125 P HA 0.050 nan 4.420 nan 0.000 0.266 125 P C -0.908 176.480 177.300 0.147 0.000 1.195 125 P CA 0.663 63.786 63.100 0.038 0.000 0.768 125 P CB -0.167 31.529 31.700 -0.007 0.000 0.838 126 Y N -1.322 118.994 120.300 0.027 0.000 2.609 126 Y HA 0.791 5.339 4.550 -0.002 0.000 0.342 126 Y C -0.645 175.282 175.900 0.044 0.000 1.058 126 Y CA -1.162 56.977 58.100 0.064 0.000 1.055 126 Y CB 0.820 39.303 38.460 0.038 0.000 1.292 126 Y HN 0.129 nan 8.280 nan 0.000 0.476 127 T N 1.571 116.264 114.554 0.231 0.000 2.885 127 T HA 0.321 4.670 4.350 -0.002 0.000 0.285 127 T C -0.141 174.719 174.700 0.267 0.000 1.019 127 T CA -0.458 61.731 62.100 0.149 0.000 1.010 127 T CB 1.004 69.960 68.868 0.146 0.000 1.022 127 T HN 0.630 nan 8.240 nan 0.000 0.466 128 F N 0.489 120.615 119.950 0.293 0.000 2.661 128 F HA 0.103 4.629 4.527 -0.002 0.000 0.298 128 F C 2.359 178.276 175.800 0.194 0.000 1.137 128 F CA 0.266 58.447 58.000 0.301 0.000 1.454 128 F CB -0.228 38.892 39.000 0.199 0.000 1.103 128 F HN 0.684 nan 8.300 nan 0.000 0.577 129 E N 0.264 120.630 120.200 0.278 0.000 2.187 129 E HA -0.246 4.103 4.350 -0.002 0.000 0.199 129 E C 0.908 177.559 176.600 0.085 0.000 1.004 129 E CA 1.584 58.075 56.400 0.151 0.000 0.813 129 E CB -0.032 29.731 29.700 0.105 0.000 0.736 129 E HN 0.390 nan 8.360 nan 0.000 0.468 130 D N -2.143 118.301 120.400 0.073 0.000 2.407 130 D HA 0.064 4.703 4.640 -0.002 0.000 0.208 130 D C -0.704 175.356 176.300 -0.400 0.000 1.083 130 D CA 0.249 54.132 54.000 -0.196 0.000 0.844 130 D CB 0.253 40.879 40.800 -0.291 0.000 0.967 130 D HN 0.082 nan 8.370 nan 0.000 0.506 131 W N 1.236 122.600 121.300 0.106 0.000 2.900 131 W HA 0.313 4.973 4.660 -0.000 0.000 0.336 131 W C -0.239 176.414 176.519 0.224 0.000 1.064 131 W CA -1.015 56.395 57.345 0.108 0.000 1.237 131 W CB 1.358 30.827 29.460 0.015 0.000 1.391 131 W HN -0.332 nan 8.180 nan 0.000 0.468 132 E N 1.862 122.277 120.200 0.358 0.000 2.227 132 E HA 0.453 4.802 4.350 -0.002 0.000 0.282 132 E C -0.954 175.794 176.600 0.246 0.000 1.015 132 E CA -0.514 56.037 56.400 0.251 0.000 0.823 132 E CB 1.201 30.971 29.700 0.115 0.000 1.081 132 E HN 0.261 nan 8.360 nan 0.000 0.396 133 V N 5.474 125.508 119.914 0.200 0.000 2.370 133 V HA 0.166 4.285 4.120 -0.002 0.000 0.257 133 V C 1.096 177.215 176.094 0.041 0.000 1.064 133 V CA 0.582 62.964 62.300 0.136 0.000 0.975 133 V CB 0.042 31.896 31.823 0.051 0.000 1.067 133 V HN 0.916 nan 8.190 nan 0.000 0.485 134 A N 4.418 127.219 122.820 -0.032 0.000 2.016 134 A HA 0.219 4.538 4.320 -0.002 0.000 0.217 134 A C 1.078 178.660 177.584 -0.004 0.000 1.162 134 A CA 1.076 53.052 52.037 -0.101 0.000 0.662 134 A CB 0.033 18.802 19.000 -0.386 0.000 0.812 134 A HN 1.011 nan 8.150 nan 0.000 0.450 135 S N -2.500 113.237 115.700 0.061 0.000 2.552 135 S HA 0.563 5.032 4.470 -0.002 0.000 0.272 135 S C -0.837 173.841 174.600 0.130 0.000 1.150 135 S CA 0.071 58.336 58.200 0.109 0.000 0.849 135 S CB 1.162 64.460 63.200 0.163 0.000 1.113 135 S HN 0.700 nan 8.310 nan 0.000 0.458 136 S N 1.067 116.830 115.700 0.105 0.000 2.776 136 S HA 0.642 5.111 4.470 -0.002 0.000 0.284 136 S C -1.510 173.149 174.600 0.099 0.000 1.160 136 S CA -0.466 57.791 58.200 0.095 0.000 1.051 136 S CB 0.732 63.952 63.200 0.033 0.000 1.037 136 S HN 0.999 nan 8.310 nan 0.000 0.485 137 V N 4.799 124.805 119.914 0.154 0.000 2.444 137 V HA 0.440 4.559 4.120 -0.002 0.000 0.294 137 V C 0.266 176.426 176.094 0.110 0.000 1.022 137 V CA -0.867 61.534 62.300 0.168 0.000 0.850 137 V CB 1.550 33.538 31.823 0.276 0.000 0.992 137 V HN 0.891 nan 8.190 nan 0.000 0.426 138 E N 2.832 123.043 120.200 0.019 0.000 2.493 138 E HA 0.187 4.536 4.350 -0.002 0.000 0.255 138 E C 0.811 177.376 176.600 -0.059 0.000 0.999 138 E CA 0.101 56.450 56.400 -0.085 0.000 0.934 138 E CB 0.806 30.455 29.700 -0.085 0.000 0.940 138 E HN 0.920 nan 8.360 nan 0.000 0.473 139 G N 3.913 112.569 108.800 -0.240 0.000 2.432 139 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.239 139 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.239 139 G C -0.375 174.365 174.900 -0.267 0.000 1.291 139 G CA -0.308 44.708 45.100 -0.141 0.000 0.863 139 G HN 0.409 nan 8.290 nan 0.000 0.560 140 K N 1.065 121.482 120.400 0.028 0.000 2.205 140 K HA 0.327 4.646 4.320 -0.002 0.000 0.279 140 K C 0.339 176.928 176.600 -0.018 0.000 1.027 140 K CA -0.369 55.907 56.287 -0.019 0.000 0.932 140 K CB 1.221 33.748 32.500 0.044 0.000 1.032 140 K HN 0.245 nan 8.250 nan 0.000 0.466 141 L N 3.341 124.527 121.223 -0.062 0.000 2.350 141 L HA 0.364 4.703 4.340 -0.002 0.000 0.275 141 L C -0.022 176.853 176.870 0.009 0.000 1.099 141 L CA -0.254 54.567 54.840 -0.031 0.000 0.808 141 L CB 0.826 42.848 42.059 -0.062 0.000 1.149 141 L HN 0.861 nan 8.230 nan 0.000 0.442 142 D N -0.425 119.993 120.400 0.029 0.000 3.057 142 D HA 0.132 4.771 4.640 -0.002 0.000 0.328 142 D C 0.157 176.478 176.300 0.036 0.000 1.317 142 D CA -0.635 53.382 54.000 0.029 0.000 0.973 142 D CB 0.955 41.775 40.800 0.034 0.000 1.424 142 D HN 0.391 nan 8.370 nan 0.000 0.569 143 E N -1.198 119.024 120.200 0.037 0.000 2.385 143 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 143 E C 0.978 177.615 176.600 0.062 0.000 1.013 143 E CA 0.295 56.722 56.400 0.045 0.000 0.866 143 E CB 0.222 29.945 29.700 0.039 0.000 0.832 143 E HN 0.149 nan 8.360 nan 0.000 0.500 144 K N 0.442 120.876 120.400 0.056 0.000 2.155 144 K HA 0.047 4.366 4.320 -0.002 0.000 0.203 144 K C 0.311 176.934 176.600 0.037 0.000 1.052 144 K CA 0.641 56.964 56.287 0.060 0.000 0.948 144 K CB 0.096 32.621 32.500 0.042 0.000 0.728 144 K HN 0.019 nan 8.250 nan 0.000 0.448 145 N N 0.590 119.317 118.700 0.045 0.000 2.648 145 N HA 0.075 4.814 4.740 -0.002 0.000 0.261 145 N C -0.327 175.228 175.510 0.075 0.000 1.138 145 N CA 0.081 53.163 53.050 0.053 0.000 0.804 145 N CB 1.781 40.320 38.487 0.087 0.000 1.237 145 N HN 0.073 nan 8.380 nan 0.000 0.532 146 T N -2.108 112.492 114.554 0.076 0.000 3.044 146 T HA 0.214 4.563 4.350 -0.002 0.000 0.260 146 T C 0.494 175.227 174.700 0.053 0.000 1.019 146 T CA -0.005 62.130 62.100 0.059 0.000 0.921 146 T CB 0.269 69.179 68.868 0.070 0.000 1.053 146 T HN 0.235 nan 8.240 nan 0.000 0.533 147 I N 3.488 124.106 120.570 0.080 0.000 2.321 147 I HA 0.515 4.684 4.170 -0.002 0.000 0.291 147 I C -2.772 173.351 176.117 0.009 0.000 0.998 147 I CA -3.226 58.113 61.300 0.066 0.000 1.227 147 I CB 1.250 39.322 38.000 0.121 0.000 1.368 147 I HN -0.158 nan 8.210 nan 0.000 0.466 148 P HA 0.152 nan 4.420 nan 0.000 0.266 148 P C -1.395 175.761 177.300 -0.239 0.000 1.195 148 P CA 0.539 63.499 63.100 -0.234 0.000 0.768 148 P CB 0.158 31.760 31.700 -0.164 0.000 0.838 149 H N -1.144 117.759 119.070 -0.277 0.000 3.079 149 H HA 0.548 5.103 4.556 -0.002 0.000 0.356 149 H C -1.532 173.486 175.328 -0.515 0.000 1.221 149 H CA -0.894 54.900 56.048 -0.424 0.000 1.185 149 H CB 0.888 30.335 29.762 -0.525 0.000 1.882 149 H HN 0.157 nan 8.280 nan 0.000 0.543 150 T N 2.781 117.101 114.554 -0.390 0.000 2.879 150 T HA 0.338 4.687 4.350 -0.002 0.000 0.290 150 T C -0.844 173.602 174.700 -0.423 0.000 0.993 150 T CA -0.577 61.300 62.100 -0.370 0.000 0.975 150 T CB 0.611 69.362 68.868 -0.196 0.000 0.981 150 T HN 0.307 nan 8.240 nan 0.000 0.439 151 F N 3.329 123.246 119.950 -0.055 0.000 2.421 151 F HA 0.454 4.980 4.527 -0.002 0.000 0.358 151 F C 0.329 176.135 175.800 0.011 0.000 1.115 151 F CA -1.118 56.827 58.000 -0.092 0.000 1.160 151 F CB 0.232 39.190 39.000 -0.069 0.000 1.123 151 F HN 0.211 nan 8.300 nan 0.000 0.508 152 L N 3.876 125.195 121.223 0.160 0.000 2.295 152 L HA 0.389 4.728 4.340 -0.002 0.000 0.285 152 L C -0.128 176.859 176.870 0.195 0.000 1.035 152 L CA -0.609 54.330 54.840 0.165 0.000 0.806 152 L CB 1.345 43.486 42.059 0.138 0.000 1.214 152 L HN 0.641 nan 8.230 nan 0.000 0.426 153 H N 4.649 123.754 119.070 0.058 0.000 2.581 153 H HA 0.517 5.072 4.556 -0.001 0.000 0.308 153 H C -1.191 174.111 175.328 -0.043 0.000 1.040 153 H CA -0.829 55.154 56.048 -0.108 0.000 1.231 153 H CB 0.939 30.649 29.762 -0.086 0.000 1.396 153 H HN 0.461 nan 8.280 nan 0.000 0.467 154 L N 7.048 128.342 121.223 0.118 0.000 2.307 154 L HA 0.435 4.774 4.340 -0.002 0.000 0.284 154 L C -0.391 176.601 176.870 0.203 0.000 1.023 154 L CA -0.799 54.118 54.840 0.128 0.000 0.810 154 L CB 2.051 44.121 42.059 0.020 0.000 1.231 154 L HN 0.576 nan 8.230 nan 0.000 0.423 155 I N 2.600 123.310 120.570 0.234 0.000 2.474 155 I HA 0.380 4.549 4.170 -0.002 0.000 0.294 155 I C 0.240 176.531 176.117 0.288 0.000 1.005 155 I CA -0.752 60.694 61.300 0.244 0.000 1.113 155 I CB 2.028 40.040 38.000 0.020 0.000 1.289 155 I HN 0.640 nan 8.210 nan 0.000 0.436 156 R N 5.812 126.381 120.500 0.114 0.000 2.522 156 R HA 0.096 4.435 4.340 -0.002 0.000 0.284 156 R C -0.120 176.036 176.300 -0.241 0.000 1.032 156 R CA 0.112 55.928 56.100 -0.474 0.000 1.049 156 R CB 0.588 30.553 30.300 -0.558 0.000 0.956 156 R HN 0.562 nan 8.270 nan 0.000 0.422 157 K N 0.000 120.236 120.400 -0.273 0.000 2.780 157 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 157 K CA 0.000 56.202 56.287 -0.141 0.000 0.838 157 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 157 K HN 0.000 nan 8.250 nan 0.000 0.543