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 3hve_1_B DATA FIRST_RESID 9 DATA SEQUENCE DPQHAARLLR ALSSFREXXR FCDAHLVXXX XEXPVQKNIL AAASPYIRTK DATA SEQUENCE LXXXXXXXXX XXYKIELEGI SVXVXREILD YIFSGQIRLX EDXIQDVVQA DATA SEQUENCE ADLLLLTDLK TLCCEFLEGC IAXXNCIGIR DFALHYCLXH VHYLATEYLE DATA SEQUENCE THFRDV???? ?????????? ???????XXX XXX??????? ???????XXX DATA SEQUENCE XXKVHXKDVX SALWVSGXXS SYLREQXLNE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.326 176.300 0.044 0.000 2.045 9 D CA 0.000 54.015 54.000 0.025 0.000 0.868 9 D CB 0.000 40.806 40.800 0.011 0.000 0.688 10 P HA -0.229 nan 4.420 nan 0.000 0.223 10 P C 0.822 178.144 177.300 0.037 0.000 1.140 10 P CA 1.182 64.298 63.100 0.027 0.000 0.783 10 P CB 0.135 31.842 31.700 0.012 0.000 0.759 11 Q N -1.515 118.307 119.800 0.038 0.000 2.292 11 Q HA 0.046 4.386 4.340 0.000 0.000 0.247 11 Q C 1.249 177.292 176.000 0.071 0.000 0.911 11 Q CA -0.110 55.713 55.803 0.033 0.000 0.948 11 Q CB -0.641 28.102 28.738 0.007 0.000 1.093 11 Q HN 0.451 nan 8.270 nan 0.000 0.428 12 H N -0.335 118.720 119.070 -0.025 0.000 2.398 12 H HA 0.304 4.860 4.556 -0.000 0.000 0.279 12 H C 1.939 177.246 175.328 -0.035 0.000 1.114 12 H CA 0.696 56.727 56.048 -0.027 0.000 1.609 12 H CB 0.049 29.796 29.762 -0.024 0.000 1.460 12 H HN 0.315 nan 8.280 nan 0.000 0.608 13 A N 1.348 124.205 122.820 0.062 0.000 1.971 13 A HA -0.292 4.028 4.320 0.000 0.000 0.222 13 A C 2.385 179.961 177.584 -0.013 0.000 1.182 13 A CA 2.271 54.271 52.037 -0.062 0.000 0.649 13 A CB -1.331 17.603 19.000 -0.111 0.000 0.818 13 A HN 0.635 nan 8.150 nan 0.000 0.458 14 A N -0.697 122.127 122.820 0.008 0.000 1.929 14 A HA -0.101 4.219 4.320 0.000 0.000 0.216 14 A C 2.247 179.830 177.584 -0.002 0.000 1.176 14 A CA 1.247 53.280 52.037 -0.008 0.000 0.628 14 A CB -0.372 18.624 19.000 -0.006 0.000 0.816 14 A HN 0.547 nan 8.150 nan 0.000 0.444 15 R N -1.014 119.498 120.500 0.020 0.000 2.062 15 R HA -0.045 4.295 4.340 0.000 0.000 0.229 15 R C 2.023 178.320 176.300 -0.005 0.000 1.128 15 R CA 1.213 57.313 56.100 0.001 0.000 0.960 15 R CB -0.998 29.302 30.300 -0.001 0.000 0.855 15 R HN 0.450 nan 8.270 nan 0.000 0.432 16 L N 1.421 122.670 121.223 0.044 0.000 2.012 16 L HA -0.150 4.190 4.340 0.000 0.000 0.210 16 L C 2.220 179.071 176.870 -0.033 0.000 1.073 16 L CA 1.410 56.267 54.840 0.027 0.000 0.748 16 L CB -0.681 41.434 42.059 0.093 0.000 0.891 16 L HN 0.104 nan 8.230 nan 0.000 0.431 17 L N -0.743 120.459 121.223 -0.035 0.000 2.201 17 L HA -0.149 4.191 4.340 0.000 0.000 0.212 17 L C 2.628 179.485 176.870 -0.022 0.000 1.105 17 L CA 1.494 56.308 54.840 -0.044 0.000 0.775 17 L CB -0.679 41.338 42.059 -0.070 0.000 0.913 17 L HN 0.285 nan 8.230 nan 0.000 0.440 18 R N -0.562 119.912 120.500 -0.043 0.000 2.061 18 R HA -0.135 4.205 4.340 0.000 0.000 0.230 18 R C 2.221 178.442 176.300 -0.132 0.000 1.140 18 R CA 1.448 57.513 56.100 -0.058 0.000 0.940 18 R CB -0.462 29.805 30.300 -0.054 0.000 0.839 18 R HN 0.453 nan 8.270 nan 0.000 0.429 19 A N 1.214 123.923 122.820 -0.184 0.000 1.908 19 A HA -0.169 4.151 4.320 0.000 0.000 0.218 19 A C 2.233 179.431 177.584 -0.644 0.000 1.181 19 A CA 1.421 53.240 52.037 -0.363 0.000 0.627 19 A CB -0.697 18.129 19.000 -0.290 0.000 0.818 19 A HN 0.384 nan 8.150 nan 0.000 0.445 20 L N -0.730 120.266 121.223 -0.378 0.000 2.191 20 L HA -0.135 4.205 4.340 0.000 0.000 0.212 20 L C 2.751 179.554 176.870 -0.111 0.000 1.103 20 L CA 1.319 56.005 54.840 -0.257 0.000 0.769 20 L CB -0.284 41.796 42.059 0.035 0.000 0.908 20 L HN 0.455 nan 8.230 nan 0.000 0.438 21 S N -0.630 115.028 115.700 -0.070 0.000 2.453 21 S HA -0.096 4.374 4.470 0.000 0.000 0.231 21 S C 1.975 176.457 174.600 -0.197 0.000 1.005 21 S CA 1.074 59.220 58.200 -0.090 0.000 0.949 21 S CB -0.059 63.139 63.200 -0.002 0.000 0.774 21 S HN 0.582 nan 8.310 nan 0.000 0.510 22 S N -0.260 115.276 115.700 -0.274 0.000 2.603 22 S HA 0.199 4.669 4.470 0.000 0.000 0.220 22 S C 0.788 175.365 174.600 -0.038 0.000 0.967 22 S CA -0.125 57.956 58.200 -0.199 0.000 0.920 22 S CB -0.446 62.610 63.200 -0.240 0.000 0.773 22 S HN 0.431 nan 8.310 nan 0.000 0.529 23 F N 1.749 121.687 119.950 -0.021 0.000 2.731 23 F HA 0.458 4.985 4.527 0.000 0.000 0.298 23 F C 2.065 177.880 175.800 0.024 0.000 1.106 23 F CA -1.270 56.764 58.000 0.056 0.000 1.329 23 F CB -0.315 38.698 39.000 0.022 0.000 1.100 23 F HN 0.117 nan 8.300 nan 0.000 0.592 24 R N 1.146 121.683 120.500 0.061 0.000 2.226 24 R HA -0.160 4.180 4.340 0.000 0.000 0.246 24 R C 0.470 176.772 176.300 0.003 0.000 1.161 24 R CA 0.743 56.795 56.100 -0.079 0.000 0.997 24 R CB -0.778 29.348 30.300 -0.290 0.000 0.870 24 R HN 0.398 nan 8.270 nan 0.000 0.465 29 F N 0.403 120.266 119.950 -0.146 0.000 2.727 29 F HA 0.363 4.890 4.527 -0.001 0.000 0.302 29 F C 0.114 175.868 175.800 -0.077 0.000 1.097 29 F CA -0.243 57.666 58.000 -0.152 0.000 1.330 29 F CB 0.658 39.501 39.000 -0.262 0.000 1.084 29 F HN -0.090 nan 8.300 nan 0.000 0.578 30 C N 2.492 121.823 119.300 0.052 0.000 2.416 30 C HA 0.101 4.561 4.460 0.000 0.000 0.355 30 C C 1.130 176.081 174.990 -0.067 0.000 1.211 30 C CA -0.980 58.032 59.018 -0.008 0.000 1.699 30 C CB -1.129 26.570 27.740 -0.068 0.000 2.310 30 C HN 0.461 nan 8.230 nan 0.000 0.539 31 D N 1.178 121.560 120.400 -0.029 0.000 2.340 31 D HA 0.301 4.941 4.640 0.000 0.000 0.220 31 D C 0.474 176.753 176.300 -0.035 0.000 1.039 31 D CA 0.289 54.274 54.000 -0.024 0.000 0.866 31 D CB 0.185 40.988 40.800 0.005 0.000 0.913 31 D HN 0.587 nan 8.370 nan 0.000 0.523 32 A N -0.423 122.333 122.820 -0.105 0.000 2.606 32 A HA 0.564 4.884 4.320 0.000 0.000 0.293 32 A C -1.456 175.969 177.584 -0.265 0.000 1.082 32 A CA -0.856 51.139 52.037 -0.071 0.000 0.685 32 A CB 1.264 20.297 19.000 0.055 0.000 1.284 32 A HN 0.175 nan 8.150 nan 0.000 0.408 33 H N 0.470 119.599 119.070 0.098 0.000 2.489 33 H HA 0.547 5.103 4.556 0.000 0.000 0.343 33 H C -1.402 173.972 175.328 0.076 0.000 1.086 33 H CA -0.466 55.625 56.048 0.071 0.000 1.198 33 H CB 1.873 31.663 29.762 0.047 0.000 1.490 33 H HN 0.454 nan 8.280 nan 0.000 0.504 34 L N 3.717 125.042 121.223 0.169 0.000 2.295 34 L HA 0.318 4.658 4.340 0.000 0.000 0.285 34 L C -0.239 176.700 176.870 0.115 0.000 1.035 34 L CA -0.352 54.566 54.840 0.129 0.000 0.806 34 L CB 1.403 43.528 42.059 0.110 0.000 1.214 34 L HN 0.393 nan 8.230 nan 0.000 0.426 43 V N -1.870 118.028 119.914 -0.027 0.000 3.103 43 V HA 0.670 4.790 4.120 0.000 0.000 0.311 43 V C -1.029 175.091 176.094 0.042 0.000 1.322 43 V CA -0.873 61.450 62.300 0.040 0.000 1.063 43 V CB 2.307 34.180 31.823 0.084 0.000 1.090 43 V HN 0.236 nan 8.190 nan 0.000 0.462 44 Q N 0.785 120.654 119.800 0.116 0.000 2.425 44 Q HA 0.335 4.676 4.340 0.000 0.000 0.254 44 Q C 0.639 176.688 176.000 0.082 0.000 1.032 44 Q CA -0.451 55.423 55.803 0.118 0.000 0.798 44 Q CB 1.764 30.620 28.738 0.195 0.000 1.210 44 Q HN 0.813 nan 8.270 nan 0.000 0.491 45 K N 2.775 123.196 120.400 0.034 0.000 2.071 45 K HA -0.339 3.981 4.320 0.000 0.000 0.217 45 K C 1.385 177.976 176.600 -0.014 0.000 1.054 45 K CA 2.632 58.917 56.287 -0.003 0.000 0.937 45 K CB 0.120 32.598 32.500 -0.037 0.000 0.719 45 K HN 0.629 nan 8.250 nan 0.000 0.454 46 N N 1.403 120.097 118.700 -0.009 0.000 2.084 46 N HA -0.207 4.534 4.740 0.000 0.000 0.190 46 N C 1.951 177.442 175.510 -0.031 0.000 1.030 46 N CA 1.860 54.896 53.050 -0.024 0.000 0.849 46 N CB -0.800 37.677 38.487 -0.017 0.000 1.012 46 N HN 0.232 nan 8.380 nan 0.000 0.423 47 I N 0.585 121.144 120.570 -0.020 0.000 2.068 47 I HA -0.241 3.929 4.170 0.000 0.000 0.238 47 I C 2.366 178.429 176.117 -0.090 0.000 1.046 47 I CA 1.130 62.383 61.300 -0.078 0.000 1.306 47 I CB -0.990 36.970 38.000 -0.065 0.000 1.023 47 I HN 0.158 nan 8.210 nan 0.000 0.399 48 L N 1.155 122.362 121.223 -0.026 0.000 2.127 48 L HA -0.151 4.189 4.340 0.000 0.000 0.211 48 L C 2.452 179.316 176.870 -0.011 0.000 1.089 48 L CA 2.047 56.885 54.840 -0.003 0.000 0.757 48 L CB -0.703 41.388 42.059 0.053 0.000 0.899 48 L HN 0.240 nan 8.230 nan 0.000 0.434 49 A N -1.470 121.335 122.820 -0.025 0.000 2.119 49 A HA 0.173 4.493 4.320 0.000 0.000 0.216 49 A C 2.292 179.856 177.584 -0.033 0.000 1.152 49 A CA 1.064 53.082 52.037 -0.032 0.000 0.708 49 A CB -0.635 18.334 19.000 -0.051 0.000 0.805 49 A HN 0.457 nan 8.150 nan 0.000 0.460 50 A N -0.829 121.962 122.820 -0.047 0.000 2.081 50 A HA 0.485 4.805 4.320 0.000 0.000 0.214 50 A C 2.153 179.706 177.584 -0.051 0.000 1.158 50 A CA 1.259 53.264 52.037 -0.054 0.000 0.724 50 A CB -0.355 18.600 19.000 -0.075 0.000 0.826 50 A HN 0.807 nan 8.150 nan 0.000 0.463 51 A N -1.405 121.384 122.820 -0.052 0.000 2.063 51 A HA 0.376 4.696 4.320 0.000 0.000 0.211 51 A C 1.250 178.848 177.584 0.024 0.000 1.177 51 A CA 1.019 53.037 52.037 -0.033 0.000 0.759 51 A CB -0.084 18.874 19.000 -0.071 0.000 0.857 51 A HN 0.469 nan 8.150 nan 0.000 0.468 52 S N -0.162 115.558 115.700 0.034 0.000 2.718 52 S HA 0.495 4.965 4.470 0.000 0.000 0.294 52 S C -2.297 172.348 174.600 0.076 0.000 1.157 52 S CA -1.442 56.804 58.200 0.077 0.000 1.121 52 S CB 1.174 64.441 63.200 0.112 0.000 1.015 52 S HN 0.012 nan 8.310 nan 0.000 0.479 53 P HA -0.141 nan 4.420 nan 0.000 0.217 53 P C 0.907 178.271 177.300 0.106 0.000 1.148 53 P CA 0.813 63.954 63.100 0.069 0.000 0.828 53 P CB -0.030 31.710 31.700 0.067 0.000 0.783 54 Y N 0.382 120.688 120.300 0.011 0.000 2.114 54 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 54 Y C 2.037 177.949 175.900 0.020 0.000 1.143 54 Y CA 1.424 59.534 58.100 0.016 0.000 1.135 54 Y CB -1.091 37.383 38.460 0.023 0.000 0.980 54 Y HN -0.159 nan 8.280 nan 0.000 0.499 55 I N -0.182 120.366 120.570 -0.036 0.000 2.493 55 I HA -0.242 3.928 4.170 0.000 0.000 0.254 55 I C 2.620 178.674 176.117 -0.106 0.000 1.160 55 I CA 0.803 62.031 61.300 -0.119 0.000 1.445 55 I CB -0.401 37.598 38.000 -0.001 0.000 1.086 55 I HN 0.129 nan 8.210 nan 0.000 0.433 56 R N 0.756 121.221 120.500 -0.058 0.000 2.096 56 R HA -0.121 4.220 4.340 0.000 0.000 0.235 56 R C 1.981 178.233 176.300 -0.080 0.000 1.127 56 R CA 1.768 57.833 56.100 -0.059 0.000 0.968 56 R CB -0.587 29.697 30.300 -0.026 0.000 0.861 56 R HN 0.282 nan 8.270 nan 0.000 0.440 57 T N 0.420 114.923 114.554 -0.085 0.000 3.055 57 T HA 0.047 4.397 4.350 0.000 0.000 0.265 57 T C 1.358 176.001 174.700 -0.096 0.000 1.111 57 T CA 0.666 62.720 62.100 -0.078 0.000 1.118 57 T CB 0.145 68.983 68.868 -0.050 0.000 0.909 57 T HN 0.263 nan 8.240 nan 0.000 0.501 58 K N 0.713 121.029 120.400 -0.140 0.000 2.444 58 K HA 0.321 4.641 4.320 0.000 0.000 0.193 58 K C -0.237 176.341 176.600 -0.036 0.000 1.024 58 K CA -0.182 56.058 56.287 -0.079 0.000 1.077 58 K CB 0.067 32.491 32.500 -0.126 0.000 0.833 58 K HN 0.067 nan 8.250 nan 0.000 0.517 72 K N 3.559 123.929 120.400 -0.051 0.000 2.656 72 K HA 0.718 5.038 4.320 0.000 0.000 0.241 72 K C -1.755 174.878 176.600 0.056 0.000 0.967 72 K CA -0.516 55.794 56.287 0.037 0.000 0.946 72 K CB 0.811 33.292 32.500 -0.032 0.000 1.164 72 K HN 0.480 nan 8.250 nan 0.000 0.459 73 I N 3.572 124.238 120.570 0.159 0.000 2.291 73 I HA 0.176 4.346 4.170 0.000 0.000 0.292 73 I C 0.101 176.271 176.117 0.088 0.000 1.064 73 I CA -0.597 60.788 61.300 0.141 0.000 1.269 73 I CB 0.890 38.976 38.000 0.142 0.000 1.418 73 I HN 0.675 nan 8.210 nan 0.000 0.485 74 E N 7.106 127.343 120.200 0.061 0.000 2.194 74 E HA 0.385 4.735 4.350 0.000 0.000 0.284 74 E C -0.612 176.035 176.600 0.080 0.000 1.035 74 E CA -0.532 55.904 56.400 0.060 0.000 0.836 74 E CB 1.736 31.459 29.700 0.038 0.000 1.070 74 E HN 0.446 nan 8.360 nan 0.000 0.401 75 L N 2.763 124.043 121.223 0.095 0.000 2.334 75 L HA 0.217 4.557 4.340 0.000 0.000 0.277 75 L C 0.305 177.245 176.870 0.117 0.000 1.075 75 L CA -0.478 54.441 54.840 0.130 0.000 0.804 75 L CB 0.864 43.006 42.059 0.138 0.000 1.174 75 L HN 0.449 nan 8.230 nan 0.000 0.438 76 E N 1.977 122.263 120.200 0.143 0.000 2.035 76 E HA 0.368 4.718 4.350 0.000 0.000 0.271 76 E C 0.545 177.192 176.600 0.079 0.000 0.953 76 E CA -0.141 56.322 56.400 0.106 0.000 0.777 76 E CB 1.041 30.812 29.700 0.118 0.000 1.104 76 E HN 0.852 nan 8.360 nan 0.000 0.408 77 G N 3.393 112.233 108.800 0.067 0.000 2.171 77 G HA2 -0.263 3.697 3.960 0.000 0.000 0.238 77 G HA3 -0.263 3.697 3.960 0.000 0.000 0.238 77 G C -0.050 174.886 174.900 0.061 0.000 1.039 77 G CA -0.232 44.903 45.100 0.058 0.000 0.759 77 G HN 0.510 nan 8.290 nan 0.000 0.501 78 I N 0.433 121.042 120.570 0.065 0.000 2.828 78 I HA 0.552 4.722 4.170 0.000 0.000 0.302 78 I C 0.839 176.992 176.117 0.060 0.000 1.101 78 I CA -0.586 60.753 61.300 0.064 0.000 1.031 78 I CB 2.201 40.243 38.000 0.070 0.000 1.231 78 I HN 0.301 nan 8.210 nan 0.000 0.427 79 S N 3.480 119.212 115.700 0.053 0.000 2.671 79 S HA 0.617 5.087 4.470 0.000 0.000 0.272 79 S C 0.223 174.853 174.600 0.050 0.000 1.174 79 S CA -0.749 57.479 58.200 0.047 0.000 1.004 79 S CB 1.349 64.573 63.200 0.039 0.000 1.077 79 S HN 0.513 nan 8.310 nan 0.000 0.553 85 E N 0.828 121.072 120.200 0.073 0.000 2.075 85 E HA 0.050 4.400 4.350 0.000 0.000 0.190 85 E C 1.598 178.270 176.600 0.120 0.000 0.969 85 E CA 1.033 57.477 56.400 0.074 0.000 0.815 85 E CB 0.251 29.975 29.700 0.041 0.000 0.776 85 E HN 0.099 nan 8.360 nan 0.000 0.457 86 I N 1.382 122.026 120.570 0.124 0.000 2.252 86 I HA -0.192 3.978 4.170 0.000 0.000 0.245 86 I C 2.484 178.744 176.117 0.238 0.000 1.102 86 I CA 0.679 62.088 61.300 0.182 0.000 1.385 86 I CB -0.336 37.747 38.000 0.138 0.000 1.064 86 I HN 0.028 nan 8.210 nan 0.000 0.414 87 L N -0.172 121.170 121.223 0.198 0.000 2.127 87 L HA -0.263 4.077 4.340 0.000 0.000 0.211 87 L C 2.076 179.141 176.870 0.325 0.000 1.089 87 L CA 1.487 56.476 54.840 0.248 0.000 0.757 87 L CB -0.301 41.873 42.059 0.191 0.000 0.899 87 L HN 0.331 nan 8.230 nan 0.000 0.434 88 D N -1.680 118.859 120.400 0.231 0.000 2.240 88 D HA -0.185 4.455 4.640 0.000 0.000 0.206 88 D C 1.847 178.275 176.300 0.214 0.000 0.963 88 D CA 0.494 54.621 54.000 0.212 0.000 0.863 88 D CB 0.261 41.131 40.800 0.116 0.000 0.973 88 D HN 0.374 nan 8.370 nan 0.000 0.501 89 Y N 1.832 122.193 120.300 0.102 0.000 2.224 89 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 89 Y C 2.084 178.014 175.900 0.050 0.000 1.146 89 Y CA 1.276 59.410 58.100 0.057 0.000 1.182 89 Y CB -0.535 37.942 38.460 0.027 0.000 0.983 89 Y HN -0.100 nan 8.280 nan 0.000 0.524 90 I N -0.665 119.806 120.570 -0.164 0.000 2.194 90 I HA -0.334 3.836 4.170 0.000 0.000 0.246 90 I C 1.463 177.311 176.117 -0.449 0.000 1.093 90 I CA 1.679 62.752 61.300 -0.378 0.000 1.355 90 I CB -0.478 37.377 38.000 -0.242 0.000 1.046 90 I HN 0.167 nan 8.210 nan 0.000 0.413 91 F N -0.037 119.821 119.950 -0.152 0.000 2.776 91 F HA 0.009 4.536 4.527 -0.000 0.000 0.300 91 F C 2.396 178.121 175.800 -0.125 0.000 1.116 91 F CA 0.529 58.456 58.000 -0.121 0.000 1.375 91 F CB -0.227 38.730 39.000 -0.072 0.000 1.109 91 F HN 0.055 nan 8.300 nan 0.000 0.585 92 S N -2.018 113.687 115.700 0.008 0.000 2.564 92 S HA 0.509 4.979 4.470 0.000 0.000 0.231 92 S C 1.848 176.404 174.600 -0.074 0.000 1.067 92 S CA 0.465 58.658 58.200 -0.011 0.000 0.908 92 S CB 0.616 63.838 63.200 0.037 0.000 0.809 92 S HN 0.393 nan 8.310 nan 0.000 0.491 93 G N 0.542 109.216 108.800 -0.209 0.000 2.254 93 G HA2 -0.175 3.785 3.960 0.000 0.000 0.225 93 G HA3 -0.175 3.785 3.960 0.000 0.000 0.225 93 G C -0.174 174.768 174.900 0.069 0.000 1.003 93 G CA 0.010 45.001 45.100 -0.182 0.000 0.622 93 G HN 0.609 nan 8.290 nan 0.000 0.507 94 Q N -0.094 119.810 119.800 0.174 0.000 2.284 94 Q HA 0.594 4.934 4.340 0.000 0.000 0.269 94 Q C -0.738 175.401 176.000 0.232 0.000 1.026 94 Q CA -0.922 55.044 55.803 0.272 0.000 0.831 94 Q CB 2.204 31.017 28.738 0.125 0.000 1.322 94 Q HN 0.414 nan 8.270 nan 0.000 0.419 95 I N -0.105 120.571 120.570 0.175 0.000 2.664 95 I HA 0.484 4.654 4.170 0.000 0.000 0.308 95 I C 0.072 176.173 176.117 -0.027 0.000 0.984 95 I CA -0.767 60.564 61.300 0.050 0.000 1.213 95 I CB 0.625 38.585 38.000 -0.067 0.000 1.379 95 I HN 0.527 nan 8.210 nan 0.000 0.501 96 R N 4.076 124.543 120.500 -0.055 0.000 2.587 96 R HA 0.826 5.166 4.340 0.000 0.000 0.283 96 R C -1.504 174.702 176.300 -0.157 0.000 1.472 96 R CA -0.427 55.619 56.100 -0.090 0.000 1.578 96 R CB -0.042 30.231 30.300 -0.045 0.000 1.130 96 R HN 0.696 nan 8.270 nan 0.000 0.602 103 Q N 2.128 121.826 119.800 -0.169 0.000 2.389 103 Q HA -0.234 4.106 4.340 0.000 0.000 0.213 103 Q C 0.625 176.731 176.000 0.177 0.000 0.989 103 Q CA 2.488 58.264 55.803 -0.045 0.000 0.891 103 Q CB -0.628 28.041 28.738 -0.114 0.000 0.923 103 Q HN 0.768 nan 8.270 nan 0.000 0.455 104 D N -0.258 120.193 120.400 0.085 0.000 2.514 104 D HA 0.008 4.648 4.640 0.000 0.000 0.249 104 D C 1.983 178.323 176.300 0.068 0.000 1.036 104 D CA 0.319 54.379 54.000 0.099 0.000 0.911 104 D CB -0.688 40.150 40.800 0.064 0.000 1.145 104 D HN 0.086 nan 8.370 nan 0.000 0.495 105 V N 1.090 121.017 119.914 0.021 0.000 2.332 105 V HA -0.192 3.928 4.120 0.000 0.000 0.248 105 V C 2.619 178.714 176.094 0.002 0.000 1.055 105 V CA 1.484 63.778 62.300 -0.010 0.000 1.038 105 V CB -0.354 31.431 31.823 -0.064 0.000 0.651 105 V HN 0.126 nan 8.190 nan 0.000 0.450 106 V N -0.296 119.629 119.914 0.019 0.000 2.719 106 V HA -0.201 3.919 4.120 0.000 0.000 0.252 106 V C 2.387 178.535 176.094 0.089 0.000 1.065 106 V CA 1.697 63.991 62.300 -0.009 0.000 1.086 106 V CB -0.468 31.283 31.823 -0.121 0.000 0.700 106 V HN 0.620 nan 8.190 nan 0.000 0.467 107 Q N 0.612 120.513 119.800 0.169 0.000 2.135 107 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 107 Q C 2.141 178.237 176.000 0.159 0.000 0.981 107 Q CA 2.275 58.256 55.803 0.298 0.000 0.856 107 Q CB -0.095 28.792 28.738 0.248 0.000 0.902 107 Q HN 0.618 nan 8.270 nan 0.000 0.425 108 A N 0.682 123.557 122.820 0.092 0.000 1.861 108 A HA 0.118 4.438 4.320 0.000 0.000 0.212 108 A C 2.348 179.947 177.584 0.024 0.000 1.199 108 A CA 1.279 53.345 52.037 0.048 0.000 0.613 108 A CB -0.963 18.066 19.000 0.048 0.000 0.846 108 A HN 0.516 nan 8.150 nan 0.000 0.446 109 A N 0.087 122.919 122.820 0.021 0.000 1.884 109 A HA -0.318 4.002 4.320 0.000 0.000 0.219 109 A C 1.939 179.525 177.584 0.003 0.000 1.197 109 A CA 2.153 54.194 52.037 0.005 0.000 0.637 109 A CB -0.945 18.045 19.000 -0.018 0.000 0.827 109 A HN 0.546 nan 8.150 nan 0.000 0.450 110 D N -0.835 119.581 120.400 0.026 0.000 2.149 110 D HA -0.143 4.497 4.640 0.000 0.000 0.198 110 D C 1.876 178.123 176.300 -0.088 0.000 0.990 110 D CA 1.613 55.612 54.000 -0.002 0.000 0.839 110 D CB -0.051 40.783 40.800 0.058 0.000 0.948 110 D HN 0.348 nan 8.370 nan 0.000 0.460 111 L N 0.699 121.857 121.223 -0.108 0.000 2.005 111 L HA -0.085 4.255 4.340 0.000 0.000 0.207 111 L C 2.132 178.771 176.870 -0.384 0.000 1.072 111 L CA 1.476 56.154 54.840 -0.270 0.000 0.744 111 L CB -0.552 41.391 42.059 -0.193 0.000 0.895 111 L HN 0.002 nan 8.230 nan 0.000 0.433 112 L N -0.577 120.571 121.223 -0.124 0.000 2.610 112 L HA 0.035 4.375 4.340 0.000 0.000 0.232 112 L C 0.962 177.875 176.870 0.073 0.000 1.149 112 L CA -0.005 54.865 54.840 0.049 0.000 0.872 112 L CB -0.170 41.959 42.059 0.116 0.000 0.992 112 L HN 0.315 nan 8.230 nan 0.000 0.447 113 L N -1.024 120.200 121.223 0.001 0.000 4.429 113 L HA -0.248 4.092 4.340 0.000 0.000 0.422 113 L C 0.104 176.997 176.870 0.040 0.000 1.149 113 L CA 0.097 54.950 54.840 0.022 0.000 0.972 113 L CB -1.926 40.166 42.059 0.055 0.000 2.059 113 L HN 0.220 nan 8.230 nan 0.000 0.870 114 L N 0.190 121.440 121.223 0.045 0.000 2.530 114 L HA 0.032 4.372 4.340 0.000 0.000 0.273 114 L C 1.612 178.500 176.870 0.031 0.000 1.141 114 L CA 0.692 55.568 54.840 0.060 0.000 0.905 114 L CB 0.919 43.021 42.059 0.072 0.000 1.202 114 L HN 0.225 nan 8.230 nan 0.000 0.473 115 T N 0.386 114.961 114.554 0.035 0.000 2.755 115 T HA -0.124 4.226 4.350 0.000 0.000 0.251 115 T C 1.329 176.039 174.700 0.017 0.000 1.044 115 T CA 1.065 63.178 62.100 0.021 0.000 1.154 115 T CB 0.102 68.982 68.868 0.020 0.000 0.866 115 T HN 0.661 nan 8.240 nan 0.000 0.416 116 D N 1.146 121.569 120.400 0.038 0.000 2.271 116 D HA -0.082 4.558 4.640 0.000 0.000 0.207 116 D C 1.984 178.287 176.300 0.004 0.000 0.983 116 D CA 0.702 54.728 54.000 0.044 0.000 0.878 116 D CB -0.207 40.646 40.800 0.087 0.000 0.920 116 D HN 0.324 nan 8.370 nan 0.000 0.479 117 L N 1.186 122.378 121.223 -0.051 0.000 2.072 117 L HA -0.068 4.272 4.340 0.000 0.000 0.205 117 L C 2.001 178.776 176.870 -0.159 0.000 1.079 117 L CA 1.702 56.380 54.840 -0.270 0.000 0.752 117 L CB -0.379 41.468 42.059 -0.353 0.000 0.906 117 L HN -0.236 nan 8.230 nan 0.000 0.436 118 K N -1.389 118.968 120.400 -0.072 0.000 2.148 118 K HA -0.110 4.210 4.320 0.000 0.000 0.204 118 K C 1.784 178.379 176.600 -0.009 0.000 1.050 118 K CA 1.542 57.808 56.287 -0.034 0.000 0.942 118 K CB -0.017 32.478 32.500 -0.008 0.000 0.724 118 K HN 0.405 nan 8.250 nan 0.000 0.446 119 T N 1.343 115.893 114.554 -0.007 0.000 2.821 119 T HA -0.082 4.268 4.350 0.000 0.000 0.267 119 T C 1.472 176.183 174.700 0.019 0.000 1.046 119 T CA 0.683 62.791 62.100 0.013 0.000 1.139 119 T CB -0.008 68.867 68.868 0.012 0.000 0.871 119 T HN 0.035 nan 8.240 nan 0.000 0.454 120 L N 0.909 122.126 121.223 -0.009 0.000 2.083 120 L HA -0.026 4.314 4.340 0.000 0.000 0.209 120 L C 2.719 179.608 176.870 0.031 0.000 1.083 120 L CA 1.035 55.874 54.840 -0.002 0.000 0.752 120 L CB -1.406 40.616 42.059 -0.062 0.000 0.899 120 L HN 0.382 nan 8.230 nan 0.000 0.433 121 C N -1.654 117.649 119.300 0.005 0.000 2.429 121 C HA -0.194 4.266 4.460 0.000 0.000 0.277 121 C C 2.978 178.051 174.990 0.138 0.000 1.262 121 C CA 0.575 59.633 59.018 0.066 0.000 1.733 121 C CB -1.079 26.672 27.740 0.019 0.000 2.010 121 C HN 0.625 nan 8.230 nan 0.000 0.483 122 C N 0.693 120.048 119.300 0.092 0.000 2.413 122 C HA -0.144 4.316 4.460 0.000 0.000 0.276 122 C C 2.549 177.601 174.990 0.102 0.000 1.236 122 C CA 1.194 60.272 59.018 0.099 0.000 1.735 122 C CB -1.450 26.345 27.740 0.091 0.000 2.031 122 C HN 0.632 nan 8.230 nan 0.000 0.474 123 E N -0.359 119.902 120.200 0.101 0.000 2.085 123 E HA -0.266 4.084 4.350 0.000 0.000 0.194 123 E C 1.849 178.506 176.600 0.095 0.000 0.994 123 E CA 1.434 57.890 56.400 0.092 0.000 0.801 123 E CB -0.400 29.352 29.700 0.086 0.000 0.743 123 E HN 0.760 nan 8.360 nan 0.000 0.453 124 F N 0.853 120.799 119.950 -0.007 0.000 2.293 124 F HA -0.129 4.398 4.527 0.000 0.000 0.300 124 F C 1.805 177.586 175.800 -0.030 0.000 1.086 124 F CA 0.807 58.794 58.000 -0.022 0.000 1.375 124 F CB 0.149 39.129 39.000 -0.033 0.000 1.045 124 F HN -0.070 nan 8.300 nan 0.000 0.516 125 L N 0.255 121.427 121.223 -0.085 0.000 2.189 125 L HA 0.001 4.341 4.340 0.000 0.000 0.199 125 L C 2.416 179.189 176.870 -0.162 0.000 1.074 125 L CA 1.608 56.350 54.840 -0.164 0.000 0.783 125 L CB -1.155 40.911 42.059 0.012 0.000 0.955 125 L HN 0.170 nan 8.230 nan 0.000 0.460 126 E N -0.396 119.766 120.200 -0.065 0.000 2.197 126 E HA -0.254 4.096 4.350 0.000 0.000 0.205 126 E C 1.373 177.906 176.600 -0.112 0.000 1.029 126 E CA 1.409 57.774 56.400 -0.058 0.000 0.828 126 E CB -0.288 29.430 29.700 0.030 0.000 0.737 126 E HN 0.473 nan 8.360 nan 0.000 0.464 127 G N -1.040 107.673 108.800 -0.145 0.000 3.707 127 G HA2 0.053 4.013 3.960 0.000 0.000 0.286 127 G HA3 0.053 4.013 3.960 0.000 0.000 0.286 127 G C 0.307 175.053 174.900 -0.257 0.000 1.112 127 G CA -0.170 44.832 45.100 -0.164 0.000 0.861 127 G HN 0.305 nan 8.290 nan 0.000 0.534 128 C N 0.561 119.666 119.300 -0.324 0.000 3.125 128 C HA 0.486 4.946 4.460 0.000 0.000 0.284 128 C C 0.686 175.483 174.990 -0.323 0.000 1.386 128 C CA -0.956 57.839 59.018 -0.372 0.000 1.763 128 C CB -1.470 25.957 27.740 -0.523 0.000 2.377 128 C HN 0.293 nan 8.230 nan 0.000 0.620 129 I N 2.410 122.766 120.570 -0.356 0.000 2.813 129 I HA 0.452 4.622 4.170 0.000 0.000 0.287 129 I C 0.731 176.489 176.117 -0.599 0.000 1.196 129 I CA 1.458 62.445 61.300 -0.522 0.000 1.421 129 I CB 0.292 37.880 38.000 -0.687 0.000 1.365 129 I HN 0.527 nan 8.210 nan 0.000 0.591 134 C N -2.391 116.865 119.300 -0.073 0.000 3.270 134 C HA 0.521 4.981 4.460 0.000 0.000 0.369 134 C C 1.764 176.736 174.990 -0.030 0.000 1.326 134 C CA -0.321 58.635 59.018 -0.103 0.000 1.846 134 C CB -0.785 26.903 27.740 -0.088 0.000 2.534 134 C HN 0.328 nan 8.230 nan 0.000 0.649 135 I N 2.514 123.088 120.570 0.007 0.000 2.556 135 I HA 0.225 4.395 4.170 0.000 0.000 0.251 135 I C 2.827 178.964 176.117 0.033 0.000 1.105 135 I CA 1.506 62.823 61.300 0.030 0.000 1.436 135 I CB -0.824 37.206 38.000 0.050 0.000 1.139 135 I HN 0.371 nan 8.210 nan 0.000 0.438 136 G N 1.533 110.349 108.800 0.028 0.000 2.448 136 G HA2 -0.149 3.811 3.960 0.000 0.000 0.219 136 G HA3 -0.149 3.811 3.960 0.000 0.000 0.219 136 G C 1.701 176.656 174.900 0.092 0.000 1.127 136 G CA 0.582 45.714 45.100 0.052 0.000 0.766 136 G HN 0.249 nan 8.290 nan 0.000 0.552 137 I N 0.087 120.682 120.570 0.041 0.000 2.090 137 I HA -0.199 3.971 4.170 0.000 0.000 0.236 137 I C 2.802 179.004 176.117 0.141 0.000 1.064 137 I CA 1.512 62.858 61.300 0.077 0.000 1.324 137 I CB -0.325 37.660 38.000 -0.024 0.000 1.044 137 I HN 0.143 nan 8.210 nan 0.000 0.399 138 R N 0.951 121.478 120.500 0.044 0.000 2.185 138 R HA -0.208 4.132 4.340 0.000 0.000 0.247 138 R C 1.547 177.926 176.300 0.132 0.000 1.159 138 R CA 2.204 58.301 56.100 -0.004 0.000 0.988 138 R CB -0.315 29.909 30.300 -0.126 0.000 0.871 138 R HN 0.344 nan 8.270 nan 0.000 0.458 139 D N -1.271 119.227 120.400 0.164 0.000 2.346 139 D HA -0.017 4.623 4.640 0.000 0.000 0.206 139 D C 1.075 177.540 176.300 0.275 0.000 1.001 139 D CA 0.444 54.562 54.000 0.198 0.000 0.871 139 D CB -0.022 40.864 40.800 0.143 0.000 0.943 139 D HN 0.349 nan 8.370 nan 0.000 0.518 140 F N 1.421 121.460 119.950 0.148 0.000 2.219 140 F HA 0.236 4.763 4.527 0.000 0.000 0.294 140 F C 2.304 178.266 175.800 0.271 0.000 1.086 140 F CA 1.178 59.300 58.000 0.204 0.000 1.330 140 F CB -0.376 38.676 39.000 0.087 0.000 1.047 140 F HN 0.101 nan 8.300 nan 0.000 0.495 141 A N 0.229 123.193 122.820 0.240 0.000 2.019 141 A HA -0.114 4.206 4.320 0.000 0.000 0.219 141 A C 2.040 179.717 177.584 0.155 0.000 1.164 141 A CA 1.577 53.707 52.037 0.155 0.000 0.644 141 A CB -1.040 18.091 19.000 0.220 0.000 0.805 141 A HN 0.491 nan 8.150 nan 0.000 0.449 142 L N -1.093 120.257 121.223 0.211 0.000 2.007 142 L HA -0.077 4.263 4.340 0.000 0.000 0.205 142 L C 2.297 179.212 176.870 0.075 0.000 1.073 142 L CA 2.587 57.503 54.840 0.127 0.000 0.744 142 L CB -0.837 41.321 42.059 0.167 0.000 0.898 142 L HN 0.585 nan 8.230 nan 0.000 0.435 143 H N -1.724 117.342 119.070 -0.006 0.000 2.518 143 H HA -0.194 4.363 4.556 0.000 0.000 0.294 143 H C 0.552 175.688 175.328 -0.320 0.000 1.083 143 H CA 1.829 57.797 56.048 -0.134 0.000 1.264 143 H CB -0.084 29.612 29.762 -0.110 0.000 1.370 143 H HN 0.514 nan 8.280 nan 0.000 0.560 144 Y N -1.851 118.269 120.300 -0.300 0.000 2.660 144 Y HA 0.193 4.743 4.550 -0.000 0.000 0.254 144 Y C 1.176 176.956 175.900 -0.201 0.000 1.176 144 Y CA 0.185 58.080 58.100 -0.342 0.000 1.195 144 Y CB -0.158 38.041 38.460 -0.434 0.000 1.190 144 Y HN 0.252 nan 8.280 nan 0.000 0.535 145 C N 1.806 121.077 119.300 -0.048 0.000 4.165 145 C HA -0.235 4.225 4.460 0.000 0.000 0.299 145 C C 0.604 175.598 174.990 0.005 0.000 1.445 145 C CA -0.334 58.660 59.018 -0.040 0.000 2.029 145 C CB -2.492 25.208 27.740 -0.066 0.000 1.288 145 C HN 0.395 nan 8.230 nan 0.000 0.752 149 V N 2.017 122.000 119.914 0.116 0.000 2.332 149 V HA -0.281 3.839 4.120 0.000 0.000 0.248 149 V C 2.458 178.593 176.094 0.069 0.000 1.055 149 V CA 2.514 64.844 62.300 0.049 0.000 1.038 149 V CB -0.792 31.095 31.823 0.107 0.000 0.651 149 V HN 0.608 nan 8.190 nan 0.000 0.450 150 H N -0.818 118.286 119.070 0.057 0.000 2.270 150 H HA -0.244 4.312 4.556 0.000 0.000 0.299 150 H C 2.355 177.727 175.328 0.072 0.000 1.077 150 H CA 2.527 58.613 56.048 0.064 0.000 1.294 150 H CB -0.367 29.441 29.762 0.078 0.000 1.371 150 H HN 0.481 nan 8.280 nan 0.000 0.491 151 Y N 1.083 121.447 120.300 0.107 0.000 2.228 151 Y HA -0.220 4.330 4.550 0.000 0.000 0.285 151 Y C 2.382 178.230 175.900 -0.087 0.000 1.178 151 Y CA 1.545 59.661 58.100 0.026 0.000 1.202 151 Y CB -0.555 37.928 38.460 0.038 0.000 0.974 151 Y HN 0.225 nan 8.280 nan 0.000 0.527 152 L N -0.587 120.695 121.223 0.097 0.000 2.591 152 L HA 0.203 4.543 4.340 0.000 0.000 0.228 152 L C 2.034 178.861 176.870 -0.073 0.000 1.133 152 L CA 0.933 55.766 54.840 -0.011 0.000 0.880 152 L CB -0.313 41.655 42.059 -0.152 0.000 1.033 152 L HN 0.287 nan 8.230 nan 0.000 0.450 153 A N -2.003 120.750 122.820 -0.112 0.000 1.963 153 A HA 0.031 4.351 4.320 0.000 0.000 0.207 153 A C 2.106 179.611 177.584 -0.132 0.000 1.243 153 A CA 1.056 53.013 52.037 -0.134 0.000 0.728 153 A CB -0.435 18.466 19.000 -0.164 0.000 0.895 153 A HN 0.295 nan 8.150 nan 0.000 0.467 154 T N 0.136 114.557 114.554 -0.222 0.000 2.788 154 T HA -0.094 4.256 4.350 0.000 0.000 0.268 154 T C 1.562 176.185 174.700 -0.130 0.000 1.044 154 T CA 1.361 63.345 62.100 -0.194 0.000 1.139 154 T CB -0.149 68.583 68.868 -0.227 0.000 0.867 154 T HN 0.345 nan 8.240 nan 0.000 0.454 155 E N -0.188 119.924 120.200 -0.148 0.000 2.512 155 E HA 0.015 4.365 4.350 0.000 0.000 0.195 155 E C 0.840 177.451 176.600 0.019 0.000 1.083 155 E CA 0.178 56.520 56.400 -0.097 0.000 0.873 155 E CB 0.050 29.656 29.700 -0.156 0.000 0.897 155 E HN 0.688 nan 8.360 nan 0.000 0.514 156 Y N -0.969 119.239 120.300 -0.154 0.000 2.607 156 Y HA 0.052 4.602 4.550 0.000 0.000 0.276 156 Y C 1.758 177.505 175.900 -0.256 0.000 1.117 156 Y CA 0.149 58.059 58.100 -0.316 0.000 1.273 156 Y CB 0.062 38.308 38.460 -0.357 0.000 1.282 156 Y HN 0.052 nan 8.280 nan 0.000 0.514 157 L N 1.157 122.394 121.223 0.023 0.000 2.095 157 L HA -0.015 4.325 4.340 0.000 0.000 0.204 157 L C 2.302 179.198 176.870 0.043 0.000 1.080 157 L CA 2.227 57.093 54.840 0.045 0.000 0.759 157 L CB -0.790 41.304 42.059 0.057 0.000 0.914 157 L HN 0.392 nan 8.230 nan 0.000 0.439 158 E N -1.446 118.750 120.200 -0.006 0.000 2.209 158 E HA -0.223 4.127 4.350 0.000 0.000 0.196 158 E C 1.332 177.949 176.600 0.029 0.000 0.993 158 E CA 1.809 58.193 56.400 -0.026 0.000 0.819 158 E CB 0.034 29.694 29.700 -0.066 0.000 0.745 158 E HN 0.571 nan 8.360 nan 0.000 0.477 159 T N -0.996 113.613 114.554 0.092 0.000 3.046 159 T HA 0.060 4.410 4.350 0.000 0.000 0.242 159 T C 0.886 175.655 174.700 0.115 0.000 1.018 159 T CA 0.592 62.766 62.100 0.124 0.000 1.131 159 T CB -0.114 68.854 68.868 0.167 0.000 0.904 159 T HN 0.370 nan 8.240 nan 0.000 0.459 160 H N 0.146 119.105 119.070 -0.185 0.000 2.538 160 H HA 0.231 4.788 4.556 0.000 0.000 0.286 160 H C 1.262 176.534 175.328 -0.093 0.000 1.035 160 H CA -0.439 55.477 56.048 -0.221 0.000 1.169 160 H CB -0.141 29.314 29.762 -0.511 0.000 1.417 160 H HN 0.182 nan 8.280 nan 0.000 0.567 161 F N 3.102 123.044 119.950 -0.013 0.000 2.323 161 F HA -0.328 4.199 4.527 0.000 0.000 0.301 161 F C 2.226 178.018 175.800 -0.013 0.000 1.060 161 F CA 1.396 59.386 58.000 -0.016 0.000 1.398 161 F CB -0.395 38.595 39.000 -0.016 0.000 1.075 161 F HN 0.175 nan 8.300 nan 0.000 0.540 162 R N 0.528 120.941 120.500 -0.145 0.000 2.060 162 R HA -0.051 4.290 4.340 0.000 0.000 0.225 162 R C 2.147 178.323 176.300 -0.207 0.000 1.155 162 R CA 2.025 57.993 56.100 -0.219 0.000 0.930 162 R CB -2.138 28.098 30.300 -0.107 0.000 0.829 162 R HN 0.461 nan 8.270 nan 0.000 0.433 163 D N 0.031 120.363 120.400 -0.113 0.000 2.264 163 D HA 0.071 4.711 4.640 0.000 0.000 0.208 163 D C 2.105 178.362 176.300 -0.073 0.000 0.966 163 D CA 1.251 55.205 54.000 -0.076 0.000 0.864 163 D CB -0.368 40.416 40.800 -0.028 0.000 0.933 163 D HN 0.265 nan 8.370 nan 0.000 0.499 212 V N 1.811 121.700 119.914 -0.042 0.000 3.017 212 V HA 0.388 4.508 4.120 0.000 0.000 0.354 212 V C 0.184 176.394 176.094 0.194 0.000 1.389 212 V CA 0.199 62.524 62.300 0.042 0.000 1.163 212 V CB -0.695 31.148 31.823 0.032 0.000 1.178 212 V HN 0.864 nan 8.190 nan 0.000 0.547 216 D N 0.763 121.177 120.400 0.023 0.000 2.178 216 D HA 0.102 4.742 4.640 0.000 0.000 0.202 216 D C 1.083 177.399 176.300 0.028 0.000 0.974 216 D CA 1.143 55.147 54.000 0.006 0.000 0.841 216 D CB 0.243 41.018 40.800 -0.042 0.000 0.953 216 D HN 0.386 nan 8.370 nan 0.000 0.478 220 A N 2.736 125.621 122.820 0.107 0.000 1.851 220 A HA 0.105 4.425 4.320 0.000 0.000 0.216 220 A C 1.997 179.647 177.584 0.109 0.000 1.195 220 A CA 1.789 53.882 52.037 0.092 0.000 0.622 220 A CB -1.316 17.718 19.000 0.057 0.000 0.831 220 A HN 0.580 nan 8.150 nan 0.000 0.444 221 L N -2.508 118.779 121.223 0.107 0.000 2.034 221 L HA -0.292 4.048 4.340 0.000 0.000 0.217 221 L C 2.537 179.476 176.870 0.116 0.000 1.077 221 L CA 2.260 57.158 54.840 0.096 0.000 0.769 221 L CB -0.473 41.646 42.059 0.100 0.000 0.890 221 L HN 0.769 nan 8.230 nan 0.000 0.435 222 W N 0.117 121.420 121.300 0.005 0.000 2.311 222 W HA -0.251 4.409 4.660 0.000 0.000 0.326 222 W C 2.428 178.948 176.519 0.002 0.000 1.239 222 W CA 2.394 59.741 57.345 0.003 0.000 1.258 222 W CB -0.669 28.793 29.460 0.003 0.000 1.165 222 W HN -0.124 nan 8.180 nan 0.000 0.466 223 V N 1.006 121.042 119.914 0.203 0.000 2.380 223 V HA -0.374 3.746 4.120 0.000 0.000 0.251 223 V C 2.440 178.486 176.094 -0.080 0.000 1.063 223 V CA 2.497 64.822 62.300 0.041 0.000 1.055 223 V CB -1.852 30.049 31.823 0.129 0.000 0.657 223 V HN 0.430 nan 8.190 nan 0.000 0.455 224 S N -0.318 115.360 115.700 -0.036 0.000 2.414 224 S HA 0.296 4.766 4.470 0.000 0.000 0.227 224 S C 1.311 175.854 174.600 -0.095 0.000 1.022 224 S CA 0.726 58.896 58.200 -0.050 0.000 0.958 224 S CB -0.156 63.037 63.200 -0.011 0.000 0.797 224 S HN 1.522 nan 8.310 nan 0.000 0.493 229 S N 1.304 117.010 115.700 0.010 0.000 2.593 229 S HA 0.134 4.604 4.470 0.000 0.000 0.217 229 S C 1.768 176.372 174.600 0.007 0.000 0.966 229 S CA 0.391 58.596 58.200 0.008 0.000 0.914 229 S CB -1.074 62.128 63.200 0.004 0.000 0.776 229 S HN 1.436 nan 8.310 nan 0.000 0.523 230 Y N 1.581 121.885 120.300 0.007 0.000 2.130 230 Y HA 0.206 4.756 4.550 0.000 0.000 0.287 230 Y C 2.433 178.338 175.900 0.008 0.000 1.124 230 Y CA 1.228 59.331 58.100 0.004 0.000 1.118 230 Y CB -1.101 37.360 38.460 0.002 0.000 0.994 230 Y HN 0.386 nan 8.280 nan 0.000 0.497 231 L N 1.561 122.793 121.223 0.015 0.000 2.012 231 L HA -0.137 4.203 4.340 0.000 0.000 0.210 231 L C 2.773 179.654 176.870 0.018 0.000 1.073 231 L CA 3.051 57.903 54.840 0.019 0.000 0.748 231 L CB -1.270 40.806 42.059 0.028 0.000 0.891 231 L HN 0.534 nan 8.230 nan 0.000 0.431 232 R N -0.152 120.359 120.500 0.018 0.000 2.096 232 R HA -0.164 4.176 4.340 0.000 0.000 0.240 232 R C 2.208 178.515 176.300 0.012 0.000 1.139 232 R CA 2.479 58.590 56.100 0.017 0.000 0.952 232 R CB -2.148 28.162 30.300 0.017 0.000 0.854 232 R HN 0.644 nan 8.270 nan 0.000 0.436 233 E N 0.033 120.238 120.200 0.008 0.000 2.110 233 E HA 0.017 4.367 4.350 0.000 0.000 0.193 233 E C 1.928 178.531 176.600 0.004 0.000 0.988 233 E CA 1.461 57.864 56.400 0.005 0.000 0.804 233 E CB -1.182 28.519 29.700 0.002 0.000 0.745 233 E HN 1.071 nan 8.360 nan 0.000 0.458 237 N N 0.564 119.265 118.700 0.002 0.000 2.482 237 N HA 0.067 4.807 4.740 0.000 0.000 0.179 237 N C 0.382 175.892 175.510 0.000 0.000 1.039 237 N CA 0.590 53.640 53.050 0.000 0.000 0.884 237 N CB 0.279 38.765 38.487 -0.001 0.000 1.113 237 N HN 0.666 nan 8.380 nan 0.000 0.440 238 E N 3.574 123.775 120.200 0.001 0.000 2.442 238 E HA 0.082 4.432 4.350 0.000 0.000 0.260 238 E C -1.593 175.007 176.600 0.001 0.000 1.148 238 E CA -1.004 55.397 56.400 0.001 0.000 0.976 238 E CB -0.602 29.100 29.700 0.003 0.000 0.967 238 E HN 0.056 nan 8.360 nan 0.000 0.454 239 P HA 0.000 nan 4.420 nan 0.000 0.216 239 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 239 P CB 0.000 31.700 31.700 -0.000 0.000 0.726