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 3js5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMKLLFVCLG NICRSPAAEA VMKKVIQNHH LTEKYICDSA GTCSYHEGQQ DATA SEQUENCE ADSRMRKVGK SRGYQVDSIS RPVVSSDFKN FDYIFAMDND NYYELLDRCP DATA SEQUENCE EQYKQKIFKM VDFCTTIKTT EVPDPYYGGE KGFHRVIDIL EDACENLIIK DATA SEQUENCE LEEGKL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.535 174.600 -0.109 0.000 1.055 0 S CA 0.000 58.139 58.200 -0.102 0.000 1.107 0 S CB 0.000 63.126 63.200 -0.124 0.000 0.593 1 M N 3.073 122.573 119.600 -0.167 0.000 2.162 1 M HA 0.411 4.887 4.480 -0.007 0.000 0.356 1 M C -0.868 175.479 176.300 0.077 0.000 1.303 1 M CA 0.517 55.772 55.300 -0.076 0.000 1.116 1 M CB 0.577 33.052 32.600 -0.209 0.000 1.632 1 M HN 0.295 nan 8.290 nan 0.000 0.469 2 K N 4.771 125.242 120.400 0.118 0.000 2.358 2 K HA 0.671 4.987 4.320 -0.007 0.000 0.260 2 K C -1.142 175.710 176.600 0.420 0.000 0.956 2 K CA -0.509 55.881 56.287 0.172 0.000 0.834 2 K CB 1.913 34.320 32.500 -0.156 0.000 1.102 2 K HN 0.613 nan 8.250 nan 0.000 0.431 3 L N 4.336 125.845 121.223 0.478 0.000 2.333 3 L HA 0.500 4.835 4.340 -0.007 0.000 0.280 3 L C -0.950 175.951 176.870 0.052 0.000 1.004 3 L CA -1.165 53.865 54.840 0.317 0.000 0.820 3 L CB 1.232 43.433 42.059 0.237 0.000 1.247 3 L HN 0.355 nan 8.230 nan 0.000 0.416 4 L N 3.427 124.453 121.223 -0.329 0.000 2.333 4 L HA 0.611 4.947 4.340 -0.007 0.000 0.280 4 L C -1.215 175.335 176.870 -0.533 0.000 1.004 4 L CA 0.106 54.542 54.840 -0.673 0.000 0.820 4 L CB 1.325 42.616 42.059 -1.279 0.000 1.247 4 L HN 0.209 nan 8.230 nan 0.000 0.416 5 F N 4.689 124.617 119.950 -0.036 0.000 2.427 5 F HA 0.657 5.184 4.527 -0.000 0.000 0.346 5 F C -0.147 175.642 175.800 -0.018 0.000 1.120 5 F CA -0.715 57.315 58.000 0.049 0.000 1.033 5 F CB 1.900 40.912 39.000 0.020 0.000 1.126 5 F HN 0.087 nan 8.300 nan 0.000 0.462 6 V N 3.329 123.339 119.914 0.161 0.000 2.531 6 V HA 0.492 4.607 4.120 -0.007 0.000 0.301 6 V C -0.099 176.054 176.094 0.099 0.000 1.034 6 V CA -0.847 61.497 62.300 0.073 0.000 0.865 6 V CB 1.324 33.156 31.823 0.015 0.000 0.995 6 V HN 1.092 nan 8.190 nan 0.000 0.424 7 C N 3.951 123.294 119.300 0.071 0.000 3.363 7 C HA 0.720 5.176 4.460 -0.007 0.000 0.364 7 C C 1.286 176.310 174.990 0.057 0.000 2.827 7 C CA -0.425 58.632 59.018 0.064 0.000 1.656 7 C CB 0.774 28.542 27.740 0.047 0.000 3.126 7 C HN 0.704 nan 8.230 nan 0.000 0.506 8 L N 1.500 122.755 121.223 0.053 0.000 2.071 8 L HA 0.386 4.722 4.340 -0.007 0.000 0.201 8 L C 2.167 179.083 176.870 0.076 0.000 1.076 8 L CA 2.654 57.530 54.840 0.060 0.000 0.755 8 L CB -1.119 40.973 42.059 0.055 0.000 0.915 8 L HN 0.933 nan 8.230 nan 0.000 0.445 9 G N -1.849 106.992 108.800 0.069 0.000 2.887 9 G HA2 -0.074 3.882 3.960 -0.007 0.000 0.211 9 G HA3 -0.074 3.882 3.960 -0.007 0.000 0.211 9 G C 0.671 175.611 174.900 0.067 0.000 1.152 9 G CA 0.339 45.511 45.100 0.120 0.000 0.769 9 G HN 0.609 nan 8.290 nan 0.000 0.541 10 N N -0.110 118.610 118.700 0.033 0.000 2.708 10 N HA -0.212 4.524 4.740 -0.007 0.000 0.249 10 N C 1.184 176.695 175.510 0.001 0.000 1.097 10 N CA 0.775 53.839 53.050 0.023 0.000 0.710 10 N CB -0.667 37.840 38.487 0.033 0.000 1.032 10 N HN 0.622 nan 8.380 nan 0.000 0.551 11 I N -5.390 115.158 120.570 -0.037 0.000 4.312 11 I HA 0.242 4.408 4.170 -0.007 0.000 0.324 11 I C 1.455 177.578 176.117 0.010 0.000 1.298 11 I CA -0.275 60.995 61.300 -0.050 0.000 1.231 11 I CB 0.264 38.161 38.000 -0.172 0.000 1.152 11 I HN 0.107 nan 8.210 nan 0.000 0.421 12 C N 0.889 120.202 119.300 0.022 0.000 2.823 12 C HA 0.327 4.783 4.460 -0.007 0.000 0.271 12 C C 2.708 177.710 174.990 0.019 0.000 1.880 12 C CA 0.148 59.211 59.018 0.075 0.000 1.844 12 C CB -0.378 27.411 27.740 0.081 0.000 1.511 12 C HN 0.339 nan 8.230 nan 0.000 0.770 13 R N 2.180 122.671 120.500 -0.014 0.000 2.057 13 R HA -0.091 4.245 4.340 -0.007 0.000 0.229 13 R C 2.397 178.676 176.300 -0.035 0.000 1.136 13 R CA 1.968 58.047 56.100 -0.036 0.000 0.952 13 R CB -0.487 29.796 30.300 -0.029 0.000 0.848 13 R HN 0.677 nan 8.270 nan 0.000 0.430 14 S N 0.415 116.116 115.700 0.001 0.000 2.406 14 S HA 0.036 4.502 4.470 -0.007 0.000 0.228 14 S C -1.109 173.482 174.600 -0.017 0.000 1.020 14 S CA 0.406 58.621 58.200 0.025 0.000 0.965 14 S CB -0.879 62.376 63.200 0.090 0.000 0.798 14 S HN 0.081 nan 8.310 nan 0.000 0.488 15 P HA 0.076 nan 4.420 nan 0.000 0.217 15 P C 1.676 178.926 177.300 -0.084 0.000 1.150 15 P CA 1.685 64.768 63.100 -0.029 0.000 0.832 15 P CB -0.259 31.437 31.700 -0.007 0.000 0.787 16 A N -0.067 122.690 122.820 -0.105 0.000 1.929 16 A HA -0.018 4.298 4.320 -0.007 0.000 0.216 16 A C 2.299 179.697 177.584 -0.311 0.000 1.176 16 A CA 1.761 53.692 52.037 -0.177 0.000 0.628 16 A CB -1.535 17.382 19.000 -0.139 0.000 0.816 16 A HN 0.171 nan 8.150 nan 0.000 0.444 17 A N -0.090 122.532 122.820 -0.330 0.000 1.908 17 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 17 A C 2.040 179.121 177.584 -0.838 0.000 1.181 17 A CA 1.893 53.565 52.037 -0.607 0.000 0.627 17 A CB -0.594 18.068 19.000 -0.563 0.000 0.818 17 A HN 0.676 nan 8.150 nan 0.000 0.445 18 E N -0.188 119.713 120.200 -0.498 0.000 2.058 18 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 18 E C 2.155 178.624 176.600 -0.219 0.000 0.997 18 E CA 1.165 57.397 56.400 -0.280 0.000 0.801 18 E CB -0.274 29.413 29.700 -0.023 0.000 0.746 18 E HN 0.533 nan 8.360 nan 0.000 0.450 19 A N 0.490 123.196 122.820 -0.190 0.000 1.877 19 A HA -0.125 4.191 4.320 -0.007 0.000 0.216 19 A C 2.421 179.912 177.584 -0.154 0.000 1.186 19 A CA 1.466 53.439 52.037 -0.107 0.000 0.620 19 A CB -0.682 18.284 19.000 -0.056 0.000 0.822 19 A HN 0.232 nan 8.150 nan 0.000 0.443 20 V N -0.666 118.998 119.914 -0.417 0.000 2.295 20 V HA -0.285 3.831 4.120 -0.007 0.000 0.246 20 V C 2.579 178.512 176.094 -0.268 0.000 1.049 20 V CA 2.389 64.376 62.300 -0.522 0.000 1.024 20 V CB -0.644 30.752 31.823 -0.712 0.000 0.648 20 V HN 0.637 nan 8.190 nan 0.000 0.447 21 M N 0.015 119.390 119.600 -0.375 0.000 2.117 21 M HA -0.165 4.311 4.480 -0.007 0.000 0.262 21 M C 2.057 178.276 176.300 -0.136 0.000 1.065 21 M CA 1.864 56.984 55.300 -0.299 0.000 1.114 21 M CB -0.581 31.779 32.600 -0.400 0.000 1.361 21 M HN 0.138 nan 8.290 nan 0.000 0.408 22 K N -0.544 119.809 120.400 -0.078 0.000 2.074 22 K HA -0.246 4.069 4.320 -0.007 0.000 0.209 22 K C 2.101 178.710 176.600 0.014 0.000 1.048 22 K CA 1.785 58.072 56.287 -0.000 0.000 0.926 22 K CB -0.255 32.261 32.500 0.026 0.000 0.713 22 K HN 0.173 nan 8.250 nan 0.000 0.444 23 K N 0.919 121.345 120.400 0.045 0.000 2.026 23 K HA -0.105 4.211 4.320 -0.007 0.000 0.208 23 K C 1.818 178.444 176.600 0.044 0.000 1.048 23 K CA 1.093 57.427 56.287 0.079 0.000 0.929 23 K CB -0.231 32.404 32.500 0.225 0.000 0.713 23 K HN -0.089 nan 8.250 nan 0.000 0.439 24 V N 1.028 120.955 119.914 0.021 0.000 2.287 24 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 24 V C 2.225 178.331 176.094 0.021 0.000 1.053 24 V CA 2.036 64.347 62.300 0.018 0.000 1.027 24 V CB -0.393 31.374 31.823 -0.094 0.000 0.646 24 V HN 0.311 nan 8.190 nan 0.000 0.447 25 I N -0.394 120.135 120.570 -0.068 0.000 2.163 25 I HA -0.332 3.833 4.170 -0.007 0.000 0.243 25 I C 2.669 178.798 176.117 0.019 0.000 1.085 25 I CA 1.990 63.254 61.300 -0.059 0.000 1.347 25 I CB -0.417 37.547 38.000 -0.060 0.000 1.044 25 I HN 0.392 nan 8.210 nan 0.000 0.408 26 Q N 0.934 120.739 119.800 0.009 0.000 2.050 26 Q HA -0.245 4.090 4.340 -0.007 0.000 0.202 26 Q C 1.991 177.909 176.000 -0.137 0.000 0.980 26 Q CA 1.761 57.554 55.803 -0.017 0.000 0.840 26 Q CB -0.008 28.728 28.738 -0.002 0.000 0.898 26 Q HN 0.477 nan 8.270 nan 0.000 0.424 27 N N 0.104 118.736 118.700 -0.112 0.000 2.149 27 N HA -0.163 4.573 4.740 -0.007 0.000 0.188 27 N C 1.098 176.344 175.510 -0.440 0.000 1.019 27 N CA 1.194 54.106 53.050 -0.230 0.000 0.857 27 N CB -0.379 38.050 38.487 -0.095 0.000 0.997 27 N HN 0.444 nan 8.380 nan 0.000 0.426 28 H N -0.574 118.333 119.070 -0.272 0.000 2.533 28 H HA 0.069 4.621 4.556 -0.006 0.000 0.271 28 H C -0.206 175.071 175.328 -0.084 0.000 1.000 28 H CA 0.055 56.001 56.048 -0.171 0.000 1.149 28 H CB -0.032 29.685 29.762 -0.076 0.000 1.375 28 H HN 0.437 nan 8.280 nan 0.000 0.582 29 H N -0.552 118.583 119.070 0.108 0.000 2.770 29 H HA -0.137 4.414 4.556 -0.008 0.000 0.309 29 H C 0.374 175.769 175.328 0.113 0.000 1.206 29 H CA 0.424 56.523 56.048 0.085 0.000 1.147 29 H CB -1.879 27.914 29.762 0.053 0.000 1.422 29 H HN 0.356 nan 8.280 nan 0.000 0.420 30 L N -0.070 121.272 121.223 0.197 0.000 3.014 30 L HA 0.108 4.443 4.340 -0.007 0.000 0.263 30 L C 2.097 179.115 176.870 0.247 0.000 1.207 30 L CA 0.613 55.599 54.840 0.244 0.000 1.017 30 L CB 0.242 42.492 42.059 0.318 0.000 1.360 30 L HN 0.523 nan 8.230 nan 0.000 0.560 31 T N -2.938 111.718 114.554 0.170 0.000 2.759 31 T HA -0.241 4.104 4.350 -0.007 0.000 0.269 31 T C 1.913 176.688 174.700 0.125 0.000 1.042 31 T CA 1.796 63.982 62.100 0.143 0.000 1.140 31 T CB -0.218 68.711 68.868 0.102 0.000 0.864 31 T HN 0.449 nan 8.240 nan 0.000 0.455 32 E N 1.724 121.984 120.200 0.100 0.000 2.204 32 E HA -0.052 4.294 4.350 -0.007 0.000 0.194 32 E C 1.952 178.567 176.600 0.026 0.000 0.989 32 E CA 1.568 58.003 56.400 0.058 0.000 0.824 32 E CB -0.604 29.123 29.700 0.045 0.000 0.756 32 E HN 0.827 nan 8.360 nan 0.000 0.477 33 K N -1.827 118.589 120.400 0.027 0.000 2.262 33 K HA 0.086 4.402 4.320 -0.007 0.000 0.200 33 K C -0.493 175.917 176.600 -0.316 0.000 1.049 33 K CA 0.189 56.385 56.287 -0.152 0.000 0.979 33 K CB 0.153 32.531 32.500 -0.204 0.000 0.773 33 K HN 0.437 nan 8.250 nan 0.000 0.474 34 Y N 0.084 120.415 120.300 0.053 0.000 2.429 34 Y HA 0.446 4.993 4.550 -0.005 0.000 0.342 34 Y C -0.393 175.552 175.900 0.074 0.000 1.004 34 Y CA -1.025 57.116 58.100 0.068 0.000 1.075 34 Y CB 1.648 40.150 38.460 0.069 0.000 1.214 34 Y HN -0.182 nan 8.280 nan 0.000 0.455 35 I N 2.595 123.312 120.570 0.244 0.000 2.465 35 I HA 0.442 4.608 4.170 -0.007 0.000 0.291 35 I C -1.054 175.231 176.117 0.279 0.000 1.014 35 I CA -0.443 60.977 61.300 0.199 0.000 1.093 35 I CB 1.373 39.439 38.000 0.110 0.000 1.267 35 I HN 0.560 nan 8.210 nan 0.000 0.431 36 C N 3.836 123.297 119.300 0.269 0.000 2.435 36 C HA 0.725 5.181 4.460 -0.007 0.000 0.333 36 C C -0.180 174.996 174.990 0.309 0.000 1.202 36 C CA -0.224 58.995 59.018 0.336 0.000 1.830 36 C CB 1.318 29.251 27.740 0.321 0.000 2.326 36 C HN 0.702 nan 8.230 nan 0.000 0.507 37 D N -0.084 120.510 120.400 0.323 0.000 2.626 37 D HA 0.707 5.343 4.640 -0.007 0.000 0.278 37 D C -0.995 175.388 176.300 0.138 0.000 1.211 37 D CA 0.031 54.160 54.000 0.215 0.000 0.903 37 D CB 2.230 43.207 40.800 0.295 0.000 1.408 37 D HN 0.716 nan 8.370 nan 0.000 0.454 38 S N -0.231 115.512 115.700 0.072 0.000 2.627 38 S HA 1.010 5.476 4.470 -0.007 0.000 0.283 38 S C -1.098 173.491 174.600 -0.018 0.000 1.127 38 S CA -0.499 57.730 58.200 0.049 0.000 0.863 38 S CB 1.759 65.018 63.200 0.099 0.000 1.121 38 S HN 0.895 nan 8.310 nan 0.000 0.479 39 A N 0.142 122.943 122.820 -0.032 0.000 2.586 39 A HA 0.938 5.253 4.320 -0.007 0.000 0.290 39 A C -0.302 177.275 177.584 -0.011 0.000 1.086 39 A CA -0.464 51.550 52.037 -0.039 0.000 0.665 39 A CB 0.860 19.797 19.000 -0.104 0.000 1.279 39 A HN 1.750 nan 8.150 nan 0.000 0.423 40 G N -1.099 107.704 108.800 0.005 0.000 2.453 40 G HA2 0.519 4.474 3.960 -0.007 0.000 0.323 40 G HA3 0.519 4.474 3.960 -0.007 0.000 0.323 40 G C 0.752 175.669 174.900 0.028 0.000 1.198 40 G CA 0.462 45.580 45.100 0.030 0.000 0.959 40 G HN 1.513 nan 8.290 nan 0.000 0.482 41 T N -2.561 112.019 114.554 0.044 0.000 2.915 41 T HA -0.075 4.271 4.350 -0.007 0.000 0.269 41 T C 1.027 175.761 174.700 0.056 0.000 1.071 41 T CA 0.799 62.930 62.100 0.052 0.000 1.132 41 T CB -0.357 68.550 68.868 0.066 0.000 0.878 41 T HN 0.465 nan 8.240 nan 0.000 0.479 42 C N 2.404 121.743 119.300 0.065 0.000 2.411 42 C HA 0.743 5.198 4.460 -0.007 0.000 0.330 42 C C 1.723 176.765 174.990 0.086 0.000 1.224 42 C CA -0.168 58.895 59.018 0.075 0.000 1.770 42 C CB 1.271 29.061 27.740 0.083 0.000 2.297 42 C HN 0.593 nan 8.230 nan 0.000 0.507 43 S N 2.804 118.550 115.700 0.078 0.000 2.577 43 S HA -0.024 4.442 4.470 -0.007 0.000 0.219 43 S C 1.088 175.718 174.600 0.050 0.000 0.962 43 S CA -0.001 58.235 58.200 0.059 0.000 0.921 43 S CB -0.510 62.710 63.200 0.034 0.000 0.789 43 S HN 0.939 nan 8.310 nan 0.000 0.497 44 Y N 2.776 123.034 120.300 -0.070 0.000 2.165 44 Y HA -0.166 4.379 4.550 -0.008 0.000 0.286 44 Y C 2.074 177.833 175.900 -0.235 0.000 1.155 44 Y CA 1.933 59.925 58.100 -0.180 0.000 1.164 44 Y CB -0.266 38.026 38.460 -0.279 0.000 0.978 44 Y HN 0.436 nan 8.280 nan 0.000 0.513 45 H N 0.503 119.595 119.070 0.037 0.000 2.526 45 H HA 0.105 4.656 4.556 -0.008 0.000 0.274 45 H C 0.175 175.474 175.328 -0.049 0.000 0.999 45 H CA 0.280 56.307 56.048 -0.036 0.000 1.157 45 H CB -0.389 29.400 29.762 0.046 0.000 1.407 45 H HN 0.471 nan 8.280 nan 0.000 0.568 46 E N 0.513 120.730 120.200 0.030 0.000 2.608 46 E HA 0.034 4.379 4.350 -0.007 0.000 0.259 46 E C 0.949 177.550 176.600 0.002 0.000 0.951 46 E CA 1.014 57.425 56.400 0.018 0.000 0.945 46 E CB 0.175 29.874 29.700 -0.002 0.000 0.916 46 E HN 0.577 nan 8.360 nan 0.000 0.477 47 G N 3.289 112.097 108.800 0.015 0.000 2.195 47 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.246 47 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.246 47 G C 0.195 175.105 174.900 0.016 0.000 0.984 47 G CA 0.317 45.421 45.100 0.008 0.000 0.633 47 G HN 0.621 nan 8.290 nan 0.000 0.525 48 Q N 0.779 120.598 119.800 0.032 0.000 2.261 48 Q HA 0.510 4.845 4.340 -0.007 0.000 0.252 48 Q C 0.602 176.617 176.000 0.025 0.000 0.915 48 Q CA -0.425 55.401 55.803 0.038 0.000 0.915 48 Q CB 0.515 29.300 28.738 0.079 0.000 1.204 48 Q HN 0.489 nan 8.270 nan 0.000 0.421 49 Q N 1.409 121.220 119.800 0.018 0.000 2.428 49 Q HA 0.145 4.481 4.340 -0.007 0.000 0.276 49 Q C -0.679 175.324 176.000 0.006 0.000 1.059 49 Q CA 0.063 55.872 55.803 0.011 0.000 0.923 49 Q CB 0.637 29.380 28.738 0.008 0.000 1.283 49 Q HN 0.776 nan 8.270 nan 0.000 0.447 50 A N 3.266 126.089 122.820 0.005 0.000 2.555 50 A HA -0.086 4.229 4.320 -0.007 0.000 0.233 50 A C 0.084 177.671 177.584 0.004 0.000 1.060 50 A CA -0.004 52.036 52.037 0.005 0.000 0.759 50 A CB 0.115 19.118 19.000 0.006 0.000 0.995 50 A HN 0.869 nan 8.150 nan 0.000 0.506 51 D N 1.839 122.253 120.400 0.022 0.000 2.531 51 D HA -0.037 4.598 4.640 -0.007 0.000 0.239 51 D C 1.634 177.905 176.300 -0.049 0.000 1.144 51 D CA 0.883 54.899 54.000 0.026 0.000 0.869 51 D CB 0.701 41.578 40.800 0.129 0.000 1.160 51 D HN 0.628 nan 8.370 nan 0.000 0.484 52 S N 4.627 120.280 115.700 -0.078 0.000 2.400 52 S HA -0.236 4.230 4.470 -0.007 0.000 0.232 52 S C 1.734 176.209 174.600 -0.209 0.000 1.025 52 S CA 0.841 58.973 58.200 -0.113 0.000 0.993 52 S CB -0.068 63.076 63.200 -0.093 0.000 0.808 52 S HN 0.590 nan 8.310 nan 0.000 0.478 53 R N -0.067 120.220 120.500 -0.355 0.000 2.092 53 R HA 0.133 4.468 4.340 -0.007 0.000 0.231 53 R C 2.417 178.303 176.300 -0.689 0.000 1.119 53 R CA 1.515 57.222 56.100 -0.656 0.000 0.970 53 R CB -0.418 29.202 30.300 -1.133 0.000 0.864 53 R HN 0.426 nan 8.270 nan 0.000 0.440 54 M N 0.852 120.187 119.600 -0.442 0.000 2.200 54 M HA -0.062 4.414 4.480 -0.007 0.000 0.265 54 M C 1.791 178.042 176.300 -0.081 0.000 1.066 54 M CA 1.614 56.864 55.300 -0.084 0.000 1.127 54 M CB 0.042 32.755 32.600 0.188 0.000 1.379 54 M HN -0.083 nan 8.290 nan 0.000 0.420 55 R N -0.259 120.188 120.500 -0.090 0.000 2.081 55 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 55 R C 2.365 178.621 176.300 -0.074 0.000 1.131 55 R CA 1.752 57.816 56.100 -0.059 0.000 0.960 55 R CB -0.628 29.643 30.300 -0.048 0.000 0.856 55 R HN 0.440 nan 8.270 nan 0.000 0.436 56 K N 0.957 121.282 120.400 -0.124 0.000 2.002 56 K HA -0.116 4.199 4.320 -0.007 0.000 0.209 56 K C 2.031 178.565 176.600 -0.110 0.000 1.048 56 K CA 1.455 57.673 56.287 -0.115 0.000 0.930 56 K CB -0.026 32.385 32.500 -0.148 0.000 0.714 56 K HN -0.024 nan 8.250 nan 0.000 0.438 57 V N 1.075 120.880 119.914 -0.182 0.000 2.343 57 V HA -0.193 3.922 4.120 -0.007 0.000 0.247 57 V C 2.446 178.485 176.094 -0.091 0.000 1.051 57 V CA 2.122 64.289 62.300 -0.222 0.000 1.036 57 V CB -0.988 30.602 31.823 -0.388 0.000 0.654 57 V HN 0.662 nan 8.190 nan 0.000 0.451 58 G N -0.318 108.462 108.800 -0.033 0.000 2.476 58 G HA2 -0.358 3.598 3.960 -0.007 0.000 0.218 58 G HA3 -0.358 3.598 3.960 -0.007 0.000 0.218 58 G C 1.642 176.603 174.900 0.103 0.000 1.164 58 G CA 1.271 46.419 45.100 0.080 0.000 0.768 58 G HN 0.507 nan 8.290 nan 0.000 0.560 59 K N 0.821 121.239 120.400 0.029 0.000 2.026 59 K HA -0.134 4.182 4.320 -0.007 0.000 0.208 59 K C 2.815 179.415 176.600 0.001 0.000 1.048 59 K CA 1.840 58.132 56.287 0.007 0.000 0.929 59 K CB -0.308 32.185 32.500 -0.012 0.000 0.713 59 K HN 0.418 nan 8.250 nan 0.000 0.439 60 S N 0.178 115.887 115.700 0.015 0.000 2.442 60 S HA -0.057 4.409 4.470 -0.007 0.000 0.236 60 S C 1.659 176.294 174.600 0.058 0.000 1.007 60 S CA 0.520 58.743 58.200 0.039 0.000 0.965 60 S CB -0.122 63.123 63.200 0.074 0.000 0.773 60 S HN 0.261 nan 8.310 nan 0.000 0.504 61 R N 0.723 121.273 120.500 0.082 0.000 2.334 61 R HA 0.278 4.614 4.340 -0.007 0.000 0.216 61 R C 1.474 177.690 176.300 -0.141 0.000 0.905 61 R CA 0.612 56.773 56.100 0.102 0.000 1.064 61 R CB -0.337 30.133 30.300 0.284 0.000 1.046 61 R HN 0.660 nan 8.270 nan 0.000 0.508 62 G N 0.557 109.235 108.800 -0.204 0.000 2.134 62 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.209 62 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.209 62 G C -0.522 174.017 174.900 -0.600 0.000 0.993 62 G CA -0.273 44.588 45.100 -0.397 0.000 0.669 62 G HN 0.258 nan 8.290 nan 0.000 0.519 63 Y N -0.993 119.291 120.300 -0.026 0.000 2.524 63 Y HA 0.711 5.257 4.550 -0.007 0.000 0.344 63 Y C 0.331 176.212 175.900 -0.033 0.000 1.012 63 Y CA -1.340 56.739 58.100 -0.035 0.000 1.068 63 Y CB 1.865 40.297 38.460 -0.046 0.000 1.249 63 Y HN 0.042 nan 8.280 nan 0.000 0.468 64 Q N 1.844 121.721 119.800 0.129 0.000 2.465 64 Q HA 0.432 4.767 4.340 -0.007 0.000 0.237 64 Q C -1.665 174.369 176.000 0.057 0.000 1.051 64 Q CA -0.357 55.485 55.803 0.064 0.000 0.874 64 Q CB 0.520 29.280 28.738 0.037 0.000 1.207 64 Q HN 0.565 nan 8.270 nan 0.000 0.508 65 V N 4.313 124.253 119.914 0.043 0.000 2.372 65 V HA 0.295 4.410 4.120 -0.007 0.000 0.261 65 V C -0.438 175.663 176.094 0.011 0.000 1.055 65 V CA -0.334 61.976 62.300 0.017 0.000 0.930 65 V CB 0.877 32.703 31.823 0.006 0.000 1.031 65 V HN 0.684 nan 8.190 nan 0.000 0.479 66 D N 3.789 124.196 120.400 0.012 0.000 2.336 66 D HA 0.492 5.128 4.640 -0.007 0.000 0.248 66 D C -0.501 175.808 176.300 0.016 0.000 1.326 66 D CA -0.067 53.940 54.000 0.013 0.000 0.973 66 D CB 1.568 42.377 40.800 0.015 0.000 1.255 66 D HN 0.615 nan 8.370 nan 0.000 0.558 67 S N 2.557 118.266 115.700 0.014 0.000 2.588 67 S HA 0.718 5.183 4.470 -0.007 0.000 0.275 67 S C -1.004 173.607 174.600 0.018 0.000 1.130 67 S CA -0.959 57.253 58.200 0.019 0.000 0.855 67 S CB 1.389 64.600 63.200 0.019 0.000 1.116 67 S HN 0.241 nan 8.310 nan 0.000 0.472 68 I N 2.369 122.952 120.570 0.022 0.000 2.382 68 I HA 0.368 4.534 4.170 -0.007 0.000 0.286 68 I C 0.743 176.876 176.117 0.026 0.000 1.002 68 I CA -0.307 61.006 61.300 0.022 0.000 1.135 68 I CB 1.348 39.360 38.000 0.020 0.000 1.288 68 I HN 0.929 nan 8.210 nan 0.000 0.448 69 S N 7.838 123.556 115.700 0.030 0.000 2.563 69 S HA 0.151 4.617 4.470 -0.007 0.000 0.294 69 S C 0.136 174.758 174.600 0.036 0.000 1.279 69 S CA 0.101 58.324 58.200 0.039 0.000 1.069 69 S CB 0.174 63.413 63.200 0.066 0.000 0.828 69 S HN 0.768 nan 8.310 nan 0.000 0.497 70 R N 4.073 124.591 120.500 0.031 0.000 2.740 70 R HA 0.707 5.042 4.340 -0.007 0.000 0.273 70 R C -3.262 173.047 176.300 0.016 0.000 0.998 70 R CA -2.088 54.026 56.100 0.023 0.000 0.900 70 R CB 1.573 31.884 30.300 0.019 0.000 1.223 70 R HN 0.341 nan 8.270 nan 0.000 0.466 71 P HA 0.102 nan 4.420 nan 0.000 0.281 71 P C -0.238 177.047 177.300 -0.025 0.000 1.249 71 P CA -0.561 62.543 63.100 0.007 0.000 0.810 71 P CB 1.146 32.856 31.700 0.017 0.000 1.008 72 V N 2.566 122.452 119.914 -0.047 0.000 2.599 72 V HA 0.070 4.186 4.120 -0.007 0.000 0.300 72 V C 0.999 177.042 176.094 -0.085 0.000 1.034 72 V CA 0.314 62.542 62.300 -0.119 0.000 1.115 72 V CB 0.532 32.264 31.823 -0.152 0.000 0.934 72 V HN 0.400 nan 8.190 nan 0.000 0.485 73 V N 2.217 122.060 119.914 -0.118 0.000 3.019 73 V HA 0.562 4.678 4.120 -0.007 0.000 0.317 73 V C 1.119 177.167 176.094 -0.077 0.000 1.094 73 V CA 0.085 62.354 62.300 -0.051 0.000 1.000 73 V CB 1.523 33.334 31.823 -0.019 0.000 1.060 73 V HN 0.842 nan 8.190 nan 0.000 0.443 74 S N 0.915 116.648 115.700 0.056 0.000 2.400 74 S HA -0.206 4.260 4.470 -0.007 0.000 0.232 74 S C 1.836 176.512 174.600 0.127 0.000 1.025 74 S CA 1.746 60.061 58.200 0.192 0.000 0.993 74 S CB -1.048 62.263 63.200 0.185 0.000 0.808 74 S HN 1.635 nan 8.310 nan 0.000 0.478 75 S N 1.675 117.389 115.700 0.024 0.000 2.474 75 S HA -0.082 4.383 4.470 -0.007 0.000 0.235 75 S C 1.298 175.859 174.600 -0.066 0.000 0.997 75 S CA 0.833 59.028 58.200 -0.010 0.000 0.949 75 S CB -0.544 62.649 63.200 -0.012 0.000 0.766 75 S HN 0.440 nan 8.310 nan 0.000 0.517 76 D N 1.445 121.762 120.400 -0.139 0.000 2.182 76 D HA -0.054 4.581 4.640 -0.007 0.000 0.201 76 D C 1.271 177.452 176.300 -0.198 0.000 0.986 76 D CA 0.992 54.924 54.000 -0.113 0.000 0.847 76 D CB -0.411 40.170 40.800 -0.364 0.000 0.942 76 D HN 0.497 nan 8.370 nan 0.000 0.467 77 F N 1.043 120.944 119.950 -0.082 0.000 2.293 77 F HA -0.019 4.495 4.527 -0.022 0.000 0.300 77 F C 2.391 177.797 175.800 -0.657 0.000 1.086 77 F CA 0.683 58.556 58.000 -0.212 0.000 1.375 77 F CB -0.232 38.723 39.000 -0.076 0.000 1.045 77 F HN -0.109 nan 8.300 nan 0.000 0.516 78 K N -0.040 120.056 120.400 -0.508 0.000 2.168 78 K HA -0.032 4.284 4.320 -0.007 0.000 0.201 78 K C 1.714 178.077 176.600 -0.395 0.000 1.049 78 K CA 0.826 56.640 56.287 -0.788 0.000 0.974 78 K CB 0.053 32.325 32.500 -0.381 0.000 0.792 78 K HN 0.038 nan 8.250 nan 0.000 0.463 79 N N -0.059 118.496 118.700 -0.242 0.000 2.333 79 N HA -0.015 4.721 4.740 -0.007 0.000 0.178 79 N C -0.082 175.207 175.510 -0.368 0.000 1.018 79 N CA 0.647 53.533 53.050 -0.273 0.000 0.882 79 N CB 0.047 38.361 38.487 -0.288 0.000 0.984 79 N HN 0.001 nan 8.380 nan 0.000 0.434 80 F N 1.346 121.182 119.950 -0.191 0.000 2.375 80 F HA 0.172 4.704 4.527 0.009 0.000 0.333 80 F C 1.704 177.384 175.800 -0.200 0.000 1.104 80 F CA -0.519 57.387 58.000 -0.157 0.000 1.149 80 F CB 0.997 39.908 39.000 -0.149 0.000 1.190 80 F HN -0.135 nan 8.300 nan 0.000 0.533 81 D N 0.823 121.208 120.400 -0.026 0.000 2.183 81 D HA -0.078 4.557 4.640 -0.007 0.000 0.205 81 D C -0.474 175.433 176.300 -0.654 0.000 0.962 81 D CA 1.597 55.409 54.000 -0.315 0.000 0.849 81 D CB 0.193 40.848 40.800 -0.241 0.000 0.978 81 D HN 0.305 nan 8.370 nan 0.000 0.488 82 Y N -0.610 119.740 120.300 0.083 0.000 2.524 82 Y HA 0.493 5.051 4.550 0.013 0.000 0.347 82 Y C -0.292 175.389 175.900 -0.364 0.000 1.005 82 Y CA -0.823 57.212 58.100 -0.108 0.000 1.025 82 Y CB 2.019 40.431 38.460 -0.081 0.000 1.275 82 Y HN -0.311 nan 8.280 nan 0.000 0.460 83 I N 3.338 123.642 120.570 -0.443 0.000 2.499 83 I HA 0.404 4.570 4.170 -0.007 0.000 0.288 83 I C -1.553 174.210 176.117 -0.590 0.000 1.048 83 I CA -0.616 60.414 61.300 -0.449 0.000 1.062 83 I CB 1.556 39.440 38.000 -0.193 0.000 1.238 83 I HN 0.374 nan 8.210 nan 0.000 0.426 84 F N 4.719 124.633 119.950 -0.061 0.000 2.427 84 F HA 0.661 5.185 4.527 -0.004 0.000 0.348 84 F C 0.536 176.418 175.800 0.137 0.000 1.125 84 F CA -0.707 57.347 58.000 0.090 0.000 0.989 84 F CB 1.669 40.684 39.000 0.024 0.000 1.165 84 F HN 0.409 nan 8.300 nan 0.000 0.442 85 A N 4.248 127.255 122.820 0.311 0.000 2.331 85 A HA 0.497 4.813 4.320 -0.007 0.000 0.283 85 A C 1.042 178.751 177.584 0.209 0.000 1.142 85 A CA -0.531 51.646 52.037 0.233 0.000 0.812 85 A CB 0.635 19.786 19.000 0.251 0.000 1.074 85 A HN 0.814 nan 8.150 nan 0.000 0.497 86 M N 0.975 120.671 119.600 0.159 0.000 2.200 86 M HA 0.026 4.502 4.480 -0.007 0.000 0.265 86 M C 0.343 176.690 176.300 0.078 0.000 1.066 86 M CA 1.353 56.722 55.300 0.115 0.000 1.127 86 M CB -1.308 31.340 32.600 0.081 0.000 1.379 86 M HN 0.940 nan 8.290 nan 0.000 0.420 87 D N -2.238 118.209 120.400 0.078 0.000 2.636 87 D HA 0.221 4.857 4.640 -0.007 0.000 0.275 87 D C 0.344 176.683 176.300 0.066 0.000 1.130 87 D CA -0.621 53.414 54.000 0.058 0.000 1.031 87 D CB 0.133 40.966 40.800 0.056 0.000 1.451 87 D HN -0.259 nan 8.370 nan 0.000 0.505 88 N N -0.097 118.640 118.700 0.062 0.000 2.120 88 N HA -0.110 4.626 4.740 -0.007 0.000 0.188 88 N C 0.689 176.314 175.510 0.191 0.000 1.024 88 N CA 1.172 54.275 53.050 0.089 0.000 0.852 88 N CB -0.394 38.193 38.487 0.166 0.000 1.003 88 N HN 0.450 nan 8.380 nan 0.000 0.424 89 D N 0.773 121.282 120.400 0.182 0.000 2.106 89 D HA -0.122 4.514 4.640 -0.007 0.000 0.191 89 D C 1.501 177.895 176.300 0.157 0.000 0.997 89 D CA 1.075 55.185 54.000 0.183 0.000 0.834 89 D CB -0.671 40.203 40.800 0.123 0.000 0.956 89 D HN 0.463 nan 8.370 nan 0.000 0.448 90 N N -0.792 117.983 118.700 0.125 0.000 2.104 90 N HA -0.212 4.524 4.740 -0.007 0.000 0.190 90 N C 1.766 177.344 175.510 0.113 0.000 1.024 90 N CA 0.763 53.881 53.050 0.113 0.000 0.853 90 N CB -0.277 38.276 38.487 0.110 0.000 1.008 90 N HN 0.176 nan 8.380 nan 0.000 0.424 91 Y N 0.871 121.132 120.300 -0.065 0.000 2.097 91 Y HA -0.285 4.261 4.550 -0.007 0.000 0.282 91 Y C 1.711 177.488 175.900 -0.206 0.000 1.152 91 Y CA 1.525 59.511 58.100 -0.190 0.000 1.136 91 Y CB -0.509 37.728 38.460 -0.373 0.000 0.975 91 Y HN 0.072 nan 8.280 nan 0.000 0.498 92 Y N 0.324 120.636 120.300 0.020 0.000 2.242 92 Y HA -0.147 4.399 4.550 -0.007 0.000 0.291 92 Y C 2.506 178.360 175.900 -0.076 0.000 1.137 92 Y CA 1.331 59.379 58.100 -0.087 0.000 1.181 92 Y CB -0.619 37.850 38.460 0.015 0.000 0.989 92 Y HN 0.120 nan 8.280 nan 0.000 0.527 93 E N 0.402 120.673 120.200 0.119 0.000 2.038 93 E HA -0.187 4.159 4.350 -0.007 0.000 0.195 93 E C 2.353 178.987 176.600 0.056 0.000 1.000 93 E CA 1.071 57.519 56.400 0.081 0.000 0.803 93 E CB -0.630 29.125 29.700 0.090 0.000 0.750 93 E HN 0.443 nan 8.360 nan 0.000 0.448 94 L N 0.393 121.647 121.223 0.052 0.000 2.012 94 L HA -0.221 4.114 4.340 -0.007 0.000 0.210 94 L C 2.682 179.505 176.870 -0.078 0.000 1.073 94 L CA 1.032 55.935 54.840 0.105 0.000 0.748 94 L CB -0.469 41.655 42.059 0.108 0.000 0.891 94 L HN 0.135 nan 8.230 nan 0.000 0.431 95 L N -0.527 120.577 121.223 -0.199 0.000 2.083 95 L HA -0.243 4.093 4.340 -0.007 0.000 0.209 95 L C 2.191 178.948 176.870 -0.189 0.000 1.083 95 L CA 1.319 56.004 54.840 -0.258 0.000 0.752 95 L CB -0.523 41.343 42.059 -0.322 0.000 0.899 95 L HN 0.322 nan 8.230 nan 0.000 0.433 96 D N 0.102 120.439 120.400 -0.104 0.000 2.178 96 D HA -0.193 4.442 4.640 -0.007 0.000 0.201 96 D C 2.161 178.391 176.300 -0.116 0.000 0.980 96 D CA 1.302 55.256 54.000 -0.076 0.000 0.842 96 D CB 0.216 41.005 40.800 -0.018 0.000 0.948 96 D HN 0.079 nan 8.370 nan 0.000 0.472 97 R N -1.167 119.238 120.500 -0.158 0.000 2.308 97 R HA 0.270 4.606 4.340 -0.007 0.000 0.202 97 R C 0.001 175.955 176.300 -0.576 0.000 0.898 97 R CA -0.144 55.842 56.100 -0.190 0.000 1.046 97 R CB 0.355 30.684 30.300 0.047 0.000 1.026 97 R HN 0.124 nan 8.270 nan 0.000 0.512 98 C N 2.511 121.334 119.300 -0.795 0.000 2.415 98 C HA 0.416 4.871 4.460 -0.007 0.000 0.369 98 C C -2.187 172.534 174.990 -0.448 0.000 1.279 98 C CA -2.596 55.782 59.018 -1.068 0.000 1.886 98 C CB 0.217 27.428 27.740 -0.881 0.000 2.468 98 C HN 0.199 nan 8.230 nan 0.000 0.553 99 P HA 0.049 nan 4.420 nan 0.000 0.266 99 P C 0.551 177.744 177.300 -0.178 0.000 1.193 99 P CA 0.540 63.547 63.100 -0.155 0.000 0.770 99 P CB 0.506 32.169 31.700 -0.061 0.000 0.836 100 E N 2.613 122.710 120.200 -0.171 0.000 2.130 100 E HA -0.275 4.071 4.350 -0.007 0.000 0.196 100 E C 1.650 178.142 176.600 -0.179 0.000 0.998 100 E CA 1.872 58.180 56.400 -0.154 0.000 0.806 100 E CB -0.359 29.266 29.700 -0.125 0.000 0.738 100 E HN 0.555 nan 8.360 nan 0.000 0.459 101 Q N -1.690 117.938 119.800 -0.287 0.000 2.436 101 Q HA -0.120 4.215 4.340 -0.007 0.000 0.209 101 Q C 0.724 176.505 176.000 -0.365 0.000 0.965 101 Q CA 1.154 56.735 55.803 -0.370 0.000 0.910 101 Q CB -0.146 28.276 28.738 -0.527 0.000 0.980 101 Q HN 0.345 nan 8.270 nan 0.000 0.491 102 Y N 0.250 120.512 120.300 -0.063 0.000 2.481 102 Y HA 0.359 4.891 4.550 -0.029 0.000 0.247 102 Y C 1.337 177.191 175.900 -0.076 0.000 1.151 102 Y CA -0.855 57.218 58.100 -0.044 0.000 1.238 102 Y CB 0.514 38.980 38.460 0.012 0.000 1.179 102 Y HN -0.024 nan 8.280 nan 0.000 0.524 103 K N 0.884 121.276 120.400 -0.013 0.000 2.211 103 K HA -0.202 4.113 4.320 -0.007 0.000 0.204 103 K C 2.068 178.603 176.600 -0.108 0.000 1.047 103 K CA 1.442 57.675 56.287 -0.090 0.000 0.935 103 K CB -0.008 32.415 32.500 -0.129 0.000 0.728 103 K HN 0.376 nan 8.250 nan 0.000 0.452 104 Q N 1.293 121.055 119.800 -0.065 0.000 2.364 104 Q HA -0.145 4.191 4.340 -0.007 0.000 0.207 104 Q C 0.989 176.935 176.000 -0.090 0.000 0.970 104 Q CA 1.379 57.131 55.803 -0.084 0.000 0.888 104 Q CB -0.062 28.681 28.738 0.009 0.000 0.951 104 Q HN 0.253 nan 8.270 nan 0.000 0.469 105 K N 0.385 120.777 120.400 -0.014 0.000 2.288 105 K HA 0.154 4.470 4.320 -0.007 0.000 0.201 105 K C 0.520 177.124 176.600 0.007 0.000 1.048 105 K CA 0.312 56.637 56.287 0.064 0.000 0.956 105 K CB 0.198 32.708 32.500 0.017 0.000 0.746 105 K HN 0.242 nan 8.250 nan 0.000 0.461 106 I N 1.402 121.854 120.570 -0.197 0.000 2.342 106 I HA 0.177 4.342 4.170 -0.007 0.000 0.291 106 I C -0.473 175.467 176.117 -0.296 0.000 1.010 106 I CA -0.458 60.747 61.300 -0.159 0.000 1.308 106 I CB 0.561 38.489 38.000 -0.119 0.000 1.400 106 I HN -0.191 nan 8.210 nan 0.000 0.488 107 F N 4.191 124.208 119.950 0.112 0.000 2.588 107 F HA 0.449 4.969 4.527 -0.012 0.000 0.314 107 F C 0.007 175.943 175.800 0.227 0.000 1.069 107 F CA -1.025 57.111 58.000 0.226 0.000 0.931 107 F CB 1.571 40.783 39.000 0.353 0.000 1.260 107 F HN 0.210 nan 8.300 nan 0.000 0.465 108 K N 2.062 122.572 120.400 0.183 0.000 2.339 108 K HA 0.166 4.481 4.320 -0.007 0.000 0.286 108 K C 0.813 177.615 176.600 0.336 0.000 1.050 108 K CA -0.377 55.947 56.287 0.062 0.000 0.956 108 K CB 1.096 33.444 32.500 -0.253 0.000 0.990 108 K HN 0.637 nan 8.250 nan 0.000 0.475 109 M N 4.068 123.886 119.600 0.362 0.000 2.108 109 M HA -0.205 4.271 4.480 -0.007 0.000 0.257 109 M C 1.632 178.103 176.300 0.285 0.000 1.071 109 M CA 1.918 57.448 55.300 0.383 0.000 1.093 109 M CB -0.256 32.496 32.600 0.253 0.000 1.345 109 M HN 0.588 nan 8.290 nan 0.000 0.403 110 V N -2.856 117.142 119.914 0.139 0.000 3.078 110 V HA -0.109 4.007 4.120 -0.007 0.000 0.265 110 V C 1.207 177.312 176.094 0.019 0.000 1.122 110 V CA 1.850 64.189 62.300 0.066 0.000 1.141 110 V CB -1.294 30.539 31.823 0.016 0.000 0.735 110 V HN 0.320 nan 8.190 nan 0.000 0.498 111 D N 0.190 120.579 120.400 -0.019 0.000 2.378 111 D HA 0.050 4.686 4.640 -0.007 0.000 0.227 111 D C 1.159 177.187 176.300 -0.453 0.000 1.012 111 D CA 0.942 54.814 54.000 -0.214 0.000 0.905 111 D CB -0.130 40.521 40.800 -0.248 0.000 0.895 111 D HN 0.641 nan 8.370 nan 0.000 0.532 112 F N -0.338 119.603 119.950 -0.014 0.000 2.678 112 F HA 0.155 4.678 4.527 -0.008 0.000 0.305 112 F C 0.950 176.717 175.800 -0.055 0.000 1.090 112 F CA -0.564 57.403 58.000 -0.056 0.000 1.272 112 F CB 0.070 39.009 39.000 -0.102 0.000 1.060 112 F HN -0.207 nan 8.300 nan 0.000 0.576 113 C N 1.474 120.817 119.300 0.071 0.000 2.648 113 C HA 0.242 4.698 4.460 -0.007 0.000 0.419 113 C C 1.852 176.847 174.990 0.009 0.000 1.352 113 C CA 0.629 59.666 59.018 0.031 0.000 1.816 113 C CB -0.130 27.619 27.740 0.014 0.000 2.598 113 C HN 0.639 nan 8.230 nan 0.000 0.598 114 T N -1.541 113.019 114.554 0.010 0.000 3.004 114 T HA 0.083 4.428 4.350 -0.007 0.000 0.266 114 T C 0.974 175.675 174.700 0.001 0.000 0.986 114 T CA 0.348 62.450 62.100 0.003 0.000 0.902 114 T CB 0.148 69.020 68.868 0.008 0.000 1.118 114 T HN 0.623 nan 8.240 nan 0.000 0.522 115 T N 1.265 115.820 114.554 0.003 0.000 3.221 115 T HA 0.465 4.811 4.350 -0.007 0.000 0.250 115 T C 0.431 175.132 174.700 0.001 0.000 0.988 115 T CA -0.225 61.876 62.100 0.002 0.000 1.163 115 T CB 0.149 69.019 68.868 0.004 0.000 1.098 115 T HN 0.257 nan 8.240 nan 0.000 0.422 116 I N 2.893 123.463 120.570 0.001 0.000 2.471 116 I HA 0.182 4.348 4.170 -0.007 0.000 0.286 116 I C -0.102 176.014 176.117 -0.001 0.000 1.079 116 I CA -0.127 61.174 61.300 0.001 0.000 1.398 116 I CB 0.703 38.704 38.000 0.002 0.000 1.403 116 I HN -0.055 nan 8.210 nan 0.000 0.530 117 K N 4.945 125.344 120.400 -0.002 0.000 2.267 117 K HA 0.412 4.727 4.320 -0.007 0.000 0.282 117 K C -0.262 176.336 176.600 -0.002 0.000 1.078 117 K CA -0.159 56.126 56.287 -0.004 0.000 0.903 117 K CB 1.157 33.655 32.500 -0.003 0.000 1.111 117 K HN 0.547 nan 8.250 nan 0.000 0.475 118 T N 0.109 114.661 114.554 -0.004 0.000 2.942 118 T HA 0.134 4.480 4.350 -0.007 0.000 0.327 118 T C 0.719 175.416 174.700 -0.005 0.000 1.360 118 T CA -0.640 61.459 62.100 -0.002 0.000 1.055 118 T CB 1.386 70.254 68.868 -0.001 0.000 1.261 118 T HN 0.614 nan 8.240 nan 0.000 0.485 119 T N 0.262 114.814 114.554 -0.003 0.000 3.081 119 T HA 0.351 4.697 4.350 -0.007 0.000 0.250 119 T C 0.428 175.124 174.700 -0.007 0.000 1.100 119 T CA 0.457 62.553 62.100 -0.007 0.000 1.038 119 T CB -0.278 68.592 68.868 0.002 0.000 0.962 119 T HN 0.836 nan 8.240 nan 0.000 0.516 120 E N -0.467 119.734 120.200 0.001 0.000 2.429 120 E HA 0.498 4.843 4.350 -0.007 0.000 0.280 120 E C -1.883 174.722 176.600 0.008 0.000 1.068 120 E CA -1.249 55.156 56.400 0.008 0.000 0.837 120 E CB 1.283 30.993 29.700 0.017 0.000 1.357 120 E HN -0.085 nan 8.360 nan 0.000 0.455 121 V N 2.211 122.132 119.914 0.012 0.000 2.356 121 V HA 0.289 4.405 4.120 -0.007 0.000 0.258 121 V C -2.134 173.952 176.094 -0.013 0.000 1.065 121 V CA -1.399 60.899 62.300 -0.004 0.000 0.935 121 V CB 0.139 31.960 31.823 -0.002 0.000 1.061 121 V HN 0.548 nan 8.190 nan 0.000 0.484 122 P HA 0.094 nan 4.420 nan 0.000 0.271 122 P C -0.329 176.937 177.300 -0.055 0.000 1.216 122 P CA -0.322 62.763 63.100 -0.025 0.000 0.771 122 P CB 0.477 32.161 31.700 -0.027 0.000 0.864 123 D N 4.342 124.728 120.400 -0.025 0.000 2.412 123 D HA -0.000 4.635 4.640 -0.007 0.000 0.257 123 D C -1.223 175.020 176.300 -0.094 0.000 1.217 123 D CA -1.361 52.619 54.000 -0.033 0.000 0.897 123 D CB 0.391 41.220 40.800 0.048 0.000 1.132 123 D HN 0.266 nan 8.370 nan 0.000 0.493 124 P HA -0.042 nan 4.420 nan 0.000 0.261 124 P C 1.160 178.210 177.300 -0.417 0.000 1.268 124 P CA -0.002 62.778 63.100 -0.533 0.000 0.833 124 P CB 0.034 30.974 31.700 -1.267 0.000 1.231 125 Y N 0.801 120.922 120.300 -0.298 0.000 2.207 125 Y HA -0.204 4.342 4.550 -0.007 0.000 0.287 125 Y C 1.198 176.936 175.900 -0.271 0.000 1.156 125 Y CA 1.763 59.706 58.100 -0.263 0.000 1.182 125 Y CB -0.513 37.696 38.460 -0.418 0.000 0.979 125 Y HN -0.149 nan 8.280 nan 0.000 0.521 126 Y N -0.208 120.138 120.300 0.076 0.000 2.524 126 Y HA 0.344 4.889 4.550 -0.007 0.000 0.266 126 Y C 1.147 177.054 175.900 0.011 0.000 1.180 126 Y CA -0.093 58.028 58.100 0.034 0.000 1.244 126 Y CB -0.050 38.476 38.460 0.110 0.000 1.125 126 Y HN 0.030 nan 8.280 nan 0.000 0.524 127 G N -0.756 108.104 108.800 0.100 0.000 2.971 127 G HA2 0.555 4.511 3.960 -0.007 0.000 0.235 127 G HA3 0.555 4.511 3.960 -0.007 0.000 0.235 127 G C 0.065 175.044 174.900 0.132 0.000 1.351 127 G CA -0.331 44.826 45.100 0.095 0.000 1.039 127 G HN 0.233 nan 8.290 nan 0.000 0.563 128 G N -1.676 107.203 108.800 0.133 0.000 2.568 128 G HA2 0.408 4.363 3.960 -0.007 0.000 0.293 128 G HA3 0.408 4.363 3.960 -0.007 0.000 0.293 128 G C 0.546 175.607 174.900 0.268 0.000 1.347 128 G CA -0.114 45.078 45.100 0.152 0.000 1.039 128 G HN 0.526 nan 8.290 nan 0.000 0.523 129 E N -0.211 120.102 120.200 0.189 0.000 2.160 129 E HA -0.169 4.176 4.350 -0.007 0.000 0.195 129 E C 2.916 179.707 176.600 0.318 0.000 0.991 129 E CA 1.480 58.009 56.400 0.214 0.000 0.810 129 E CB -0.085 29.676 29.700 0.102 0.000 0.742 129 E HN 0.529 nan 8.360 nan 0.000 0.466 130 K N 0.728 121.277 120.400 0.248 0.000 2.103 130 K HA -0.124 4.192 4.320 -0.007 0.000 0.207 130 K C 2.175 178.884 176.600 0.182 0.000 1.048 130 K CA 1.611 58.029 56.287 0.220 0.000 0.930 130 K CB -1.613 30.959 32.500 0.119 0.000 0.716 130 K HN 0.320 nan 8.250 nan 0.000 0.444 131 G N -0.419 108.458 108.800 0.128 0.000 2.432 131 G HA2 -0.058 3.897 3.960 -0.007 0.000 0.219 131 G HA3 -0.058 3.897 3.960 -0.007 0.000 0.219 131 G C 1.659 176.496 174.900 -0.104 0.000 1.135 131 G CA 0.899 45.991 45.100 -0.013 0.000 0.767 131 G HN 0.505 nan 8.290 nan 0.000 0.550 132 F N 0.196 120.134 119.950 -0.021 0.000 2.146 132 F HA 0.044 4.567 4.527 -0.008 0.000 0.298 132 F C 2.748 178.488 175.800 -0.101 0.000 1.096 132 F CA 1.207 59.155 58.000 -0.087 0.000 1.275 132 F CB -0.275 38.634 39.000 -0.152 0.000 1.008 132 F HN 0.118 nan 8.300 nan 0.000 0.480 133 H N -0.218 118.952 119.070 0.168 0.000 2.387 133 H HA -0.139 4.413 4.556 -0.007 0.000 0.299 133 H C 2.348 177.700 175.328 0.039 0.000 1.090 133 H CA 1.670 57.772 56.048 0.090 0.000 1.332 133 H CB -0.258 29.547 29.762 0.073 0.000 1.386 133 H HN 0.051 nan 8.280 nan 0.000 0.516 134 R N 1.195 121.777 120.500 0.136 0.000 2.091 134 R HA -0.096 4.240 4.340 -0.007 0.000 0.238 134 R C 2.349 178.654 176.300 0.007 0.000 1.136 134 R CA 1.271 57.404 56.100 0.054 0.000 0.959 134 R CB -0.947 29.367 30.300 0.024 0.000 0.856 134 R HN 0.070 nan 8.270 nan 0.000 0.437 135 V N 0.959 120.854 119.914 -0.030 0.000 2.287 135 V HA -0.267 3.848 4.120 -0.007 0.000 0.248 135 V C 2.332 178.388 176.094 -0.063 0.000 1.053 135 V CA 1.885 64.147 62.300 -0.065 0.000 1.027 135 V CB -0.490 31.268 31.823 -0.108 0.000 0.646 135 V HN 0.280 nan 8.190 nan 0.000 0.447 136 I N 0.163 120.710 120.570 -0.039 0.000 2.226 136 I HA -0.198 3.968 4.170 -0.007 0.000 0.245 136 I C 2.337 178.436 176.117 -0.030 0.000 1.100 136 I CA 1.622 62.883 61.300 -0.064 0.000 1.374 136 I CB -1.395 36.608 38.000 0.005 0.000 1.057 136 I HN 0.350 nan 8.210 nan 0.000 0.413 137 D N 1.247 121.662 120.400 0.025 0.000 2.106 137 D HA -0.197 4.439 4.640 -0.007 0.000 0.191 137 D C 2.295 178.589 176.300 -0.009 0.000 0.997 137 D CA 1.434 55.448 54.000 0.024 0.000 0.834 137 D CB -0.327 40.493 40.800 0.035 0.000 0.956 137 D HN 0.341 nan 8.370 nan 0.000 0.448 138 I N 0.384 120.941 120.570 -0.021 0.000 2.226 138 I HA -0.221 3.944 4.170 -0.007 0.000 0.245 138 I C 2.431 178.516 176.117 -0.053 0.000 1.100 138 I CA 0.620 61.903 61.300 -0.027 0.000 1.374 138 I CB -0.147 37.839 38.000 -0.022 0.000 1.057 138 I HN -0.026 nan 8.210 nan 0.000 0.413 139 L N 0.166 121.331 121.223 -0.097 0.000 2.093 139 L HA -0.191 4.145 4.340 -0.007 0.000 0.208 139 L C 2.475 179.248 176.870 -0.161 0.000 1.085 139 L CA 1.397 56.139 54.840 -0.163 0.000 0.755 139 L CB -0.593 41.315 42.059 -0.253 0.000 0.904 139 L HN 0.250 nan 8.230 nan 0.000 0.435 140 E N -0.157 119.974 120.200 -0.115 0.000 2.110 140 E HA -0.253 4.092 4.350 -0.007 0.000 0.193 140 E C 1.693 178.267 176.600 -0.042 0.000 0.988 140 E CA 1.305 57.668 56.400 -0.061 0.000 0.804 140 E CB -0.056 29.651 29.700 0.012 0.000 0.745 140 E HN 0.411 nan 8.360 nan 0.000 0.458 141 D N 0.627 121.008 120.400 -0.032 0.000 2.077 141 D HA -0.134 4.502 4.640 -0.007 0.000 0.193 141 D C 1.937 178.222 176.300 -0.025 0.000 0.989 141 D CA 1.792 55.782 54.000 -0.017 0.000 0.831 141 D CB -0.197 40.600 40.800 -0.006 0.000 0.979 141 D HN 0.098 nan 8.370 nan 0.000 0.449 142 A N -0.164 122.639 122.820 -0.029 0.000 1.902 142 A HA -0.149 4.167 4.320 -0.007 0.000 0.217 142 A C 2.778 180.298 177.584 -0.107 0.000 1.181 142 A CA 1.647 53.682 52.037 -0.003 0.000 0.623 142 A CB -1.043 17.973 19.000 0.027 0.000 0.818 142 A HN 0.506 nan 8.150 nan 0.000 0.443 143 C N -1.148 118.044 119.300 -0.181 0.000 2.440 143 C HA -0.027 4.429 4.460 -0.007 0.000 0.278 143 C C 2.682 177.523 174.990 -0.249 0.000 1.295 143 C CA 1.288 60.140 59.018 -0.275 0.000 1.738 143 C CB -0.917 26.645 27.740 -0.296 0.000 1.987 143 C HN 0.756 nan 8.230 nan 0.000 0.492 144 E N 1.826 121.935 120.200 -0.152 0.000 2.051 144 E HA -0.177 4.169 4.350 -0.007 0.000 0.192 144 E C 1.865 178.386 176.600 -0.132 0.000 0.991 144 E CA 1.652 57.983 56.400 -0.115 0.000 0.799 144 E CB -0.457 29.229 29.700 -0.023 0.000 0.748 144 E HN 0.585 nan 8.360 nan 0.000 0.449 145 N N -0.520 118.132 118.700 -0.079 0.000 2.188 145 N HA -0.131 4.604 4.740 -0.007 0.000 0.184 145 N C 1.696 177.153 175.510 -0.090 0.000 1.018 145 N CA 1.008 54.038 53.050 -0.032 0.000 0.858 145 N CB -0.320 38.200 38.487 0.055 0.000 0.989 145 N HN 0.241 nan 8.380 nan 0.000 0.426 146 L N 0.155 121.230 121.223 -0.247 0.000 2.012 146 L HA -0.050 4.286 4.340 -0.007 0.000 0.210 146 L C 2.021 178.610 176.870 -0.468 0.000 1.073 146 L CA 1.408 55.897 54.840 -0.586 0.000 0.748 146 L CB -0.953 40.523 42.059 -0.973 0.000 0.891 146 L HN 0.268 nan 8.230 nan 0.000 0.431 147 I N -0.576 119.729 120.570 -0.442 0.000 2.286 147 I HA -0.269 3.896 4.170 -0.007 0.000 0.248 147 I C 2.244 178.166 176.117 -0.325 0.000 1.115 147 I CA 1.464 62.476 61.300 -0.481 0.000 1.392 147 I CB -0.277 37.337 38.000 -0.643 0.000 1.065 147 I HN 0.306 nan 8.210 nan 0.000 0.418 148 I N 0.152 120.576 120.570 -0.243 0.000 2.142 148 I HA -0.295 3.870 4.170 -0.007 0.000 0.240 148 I C 2.372 178.450 176.117 -0.066 0.000 1.078 148 I CA 1.115 62.349 61.300 -0.110 0.000 1.343 148 I CB -0.594 37.376 38.000 -0.051 0.000 1.046 148 I HN 0.082 nan 8.210 nan 0.000 0.405 149 K N 0.794 121.154 120.400 -0.067 0.000 2.063 149 K HA -0.135 4.181 4.320 -0.007 0.000 0.208 149 K C 2.122 178.686 176.600 -0.059 0.000 1.048 149 K CA 1.470 57.741 56.287 -0.028 0.000 0.928 149 K CB -0.687 31.844 32.500 0.052 0.000 0.713 149 K HN 0.344 nan 8.250 nan 0.000 0.442 150 L N 1.115 122.263 121.223 -0.126 0.000 2.017 150 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 150 L C 2.409 179.316 176.870 0.062 0.000 1.073 150 L CA 1.236 56.041 54.840 -0.058 0.000 0.745 150 L CB -0.312 41.708 42.059 -0.064 0.000 0.894 150 L HN 0.136 nan 8.230 nan 0.000 0.432 151 E N 0.111 120.339 120.200 0.047 0.000 2.152 151 E HA -0.176 4.170 4.350 -0.007 0.000 0.192 151 E C 1.909 178.546 176.600 0.063 0.000 0.983 151 E CA 0.861 57.314 56.400 0.088 0.000 0.818 151 E CB -0.012 29.731 29.700 0.071 0.000 0.758 151 E HN 0.554 nan 8.360 nan 0.000 0.467 152 E N -0.307 119.916 120.200 0.039 0.000 2.482 152 E HA 0.023 4.369 4.350 -0.007 0.000 0.196 152 E C 0.853 177.482 176.600 0.048 0.000 1.047 152 E CA 0.374 56.798 56.400 0.040 0.000 0.869 152 E CB 0.086 29.805 29.700 0.030 0.000 0.836 152 E HN 0.314 nan 8.360 nan 0.000 0.520 153 G N 1.958 110.791 108.800 0.055 0.000 2.160 153 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.251 153 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.251 153 G C 0.764 175.705 174.900 0.069 0.000 1.008 153 G CA 0.480 45.623 45.100 0.072 0.000 0.724 153 G HN 0.200 nan 8.290 nan 0.000 0.514 154 K N -0.803 119.624 120.400 0.046 0.000 2.486 154 K HA 0.186 4.502 4.320 -0.007 0.000 0.194 154 K C 1.447 178.087 176.600 0.067 0.000 1.033 154 K CA 0.474 56.792 56.287 0.051 0.000 1.004 154 K CB 0.125 32.648 32.500 0.039 0.000 0.798 154 K HN 0.530 nan 8.250 nan 0.000 0.495 155 L N 0.000 121.254 121.223 0.052 0.000 2.949 155 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 155 L CA 0.000 54.908 54.840 0.113 0.000 0.813 155 L CB 0.000 41.950 42.059 -0.181 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502