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 1xly_1_B DATA FIRST_RESID 13 DATA SEQUENCE TSELVEQILA LLSRYLSSYI HVLNKFISHL RRVATLRFER TTLIKFVKKL DATA SEQUENCE RFYNDSVLSY NASEXXXXXX XXXXXXXXXF DKVILPIASM FVKSVETFDL DATA SEQUENCE LNYYLTQSLQ KEILSKTLNE DLTLTAESIL AIDDTYNHFV KFSQWMIESL DATA SEQUENCE RIGSNLLDLE VVQFAXXXXX XXXXXXXXXX XXXXXXXXXX XSEEEFQTLS DATA SEQUENCE AAWHSILDGK LSALDEEFDV VATKW 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.734 174.700 0.057 0.000 1.109 13 T CA 0.000 62.127 62.100 0.045 0.000 1.349 13 T CB 0.000 68.870 68.868 0.003 0.000 0.612 14 S N 1.146 116.873 115.700 0.045 0.000 2.355 14 S HA -0.079 4.391 4.470 -0.001 0.000 0.222 14 S C 1.810 176.452 174.600 0.071 0.000 1.031 14 S CA 1.911 60.142 58.200 0.051 0.000 0.993 14 S CB -0.152 63.066 63.200 0.030 0.000 0.859 14 S HN 0.550 nan 8.310 nan 0.000 0.453 15 E N -0.088 120.150 120.200 0.064 0.000 2.347 15 E HA -0.081 4.269 4.350 -0.001 0.000 0.196 15 E C 1.916 178.573 176.600 0.095 0.000 1.008 15 E CA 0.454 56.896 56.400 0.069 0.000 0.852 15 E CB -0.054 29.674 29.700 0.048 0.000 0.783 15 E HN 0.426 nan 8.360 nan 0.000 0.505 16 L N 0.382 121.671 121.223 0.110 0.000 2.095 16 L HA -0.087 4.253 4.340 -0.001 0.000 0.204 16 L C 2.402 179.388 176.870 0.194 0.000 1.080 16 L CA 1.491 56.423 54.840 0.153 0.000 0.759 16 L CB -0.439 41.727 42.059 0.178 0.000 0.914 16 L HN 0.156 nan 8.230 nan 0.000 0.439 17 V N -2.157 117.861 119.914 0.174 0.000 2.490 17 V HA -0.147 3.972 4.120 -0.001 0.000 0.250 17 V C 2.277 178.508 176.094 0.228 0.000 1.061 17 V CA 1.776 64.196 62.300 0.201 0.000 1.064 17 V CB -0.744 31.192 31.823 0.189 0.000 0.670 17 V HN 0.488 nan 8.190 nan 0.000 0.461 18 E N 0.312 120.624 120.200 0.188 0.000 2.152 18 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 18 E C 2.272 178.998 176.600 0.211 0.000 0.983 18 E CA 1.521 58.032 56.400 0.186 0.000 0.818 18 E CB -0.264 29.514 29.700 0.130 0.000 0.758 18 E HN 0.795 nan 8.360 nan 0.000 0.467 19 Q N 0.120 120.046 119.800 0.210 0.000 2.079 19 Q HA -0.063 4.276 4.340 -0.001 0.000 0.200 19 Q C 2.284 178.494 176.000 0.349 0.000 0.974 19 Q CA 0.918 56.878 55.803 0.262 0.000 0.840 19 Q CB -0.014 28.846 28.738 0.204 0.000 0.898 19 Q HN 0.245 nan 8.270 nan 0.000 0.430 20 I N 0.093 120.874 120.570 0.352 0.000 2.202 20 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 20 I C 1.964 178.409 176.117 0.546 0.000 1.091 20 I CA 0.925 62.485 61.300 0.434 0.000 1.368 20 I CB -0.055 38.148 38.000 0.338 0.000 1.058 20 I HN 0.208 nan 8.210 nan 0.000 0.410 21 L N 0.256 121.746 121.223 0.445 0.000 2.083 21 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 21 L C 2.784 179.839 176.870 0.309 0.000 1.083 21 L CA 1.193 56.275 54.840 0.403 0.000 0.752 21 L CB -0.703 41.546 42.059 0.317 0.000 0.899 21 L HN 0.242 nan 8.230 nan 0.000 0.433 22 A N 0.211 123.198 122.820 0.278 0.000 1.940 22 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 22 A C 2.243 179.969 177.584 0.236 0.000 1.176 22 A CA 1.436 53.610 52.037 0.227 0.000 0.631 22 A CB -0.648 18.476 19.000 0.206 0.000 0.814 22 A HN 0.364 nan 8.150 nan 0.000 0.446 23 L N -1.285 120.108 121.223 0.284 0.000 2.017 23 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 23 L C 2.545 179.664 176.870 0.415 0.000 1.073 23 L CA 1.253 56.268 54.840 0.291 0.000 0.745 23 L CB -0.587 41.620 42.059 0.246 0.000 0.894 23 L HN 0.443 nan 8.230 nan 0.000 0.432 24 L N -0.614 120.857 121.223 0.414 0.000 2.017 24 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 24 L C 2.785 179.736 176.870 0.135 0.000 1.073 24 L CA 1.988 56.924 54.840 0.160 0.000 0.745 24 L CB -0.617 41.267 42.059 -0.292 0.000 0.894 24 L HN 0.210 nan 8.230 nan 0.000 0.432 25 S N -0.990 114.797 115.700 0.145 0.000 2.383 25 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 25 S C 2.267 176.964 174.600 0.162 0.000 1.030 25 S CA 1.205 59.484 58.200 0.132 0.000 1.002 25 S CB -0.313 62.962 63.200 0.124 0.000 0.829 25 S HN 0.464 nan 8.310 nan 0.000 0.467 26 R N -0.904 119.709 120.500 0.188 0.000 2.075 26 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 26 R C 2.193 178.648 176.300 0.259 0.000 1.126 26 R CA 1.503 57.717 56.100 0.190 0.000 0.963 26 R CB -0.624 29.774 30.300 0.164 0.000 0.858 26 R HN 0.682 nan 8.270 nan 0.000 0.435 27 Y N 1.257 121.594 120.300 0.061 0.000 2.114 27 Y HA -0.267 4.283 4.550 -0.001 0.000 0.284 27 Y C 2.201 178.185 175.900 0.140 0.000 1.143 27 Y CA 1.117 59.182 58.100 -0.058 0.000 1.135 27 Y CB -0.064 38.081 38.460 -0.526 0.000 0.980 27 Y HN 0.013 nan 8.280 nan 0.000 0.499 28 L N -0.429 120.928 121.223 0.224 0.000 1.989 28 L HA -0.284 4.055 4.340 -0.001 0.000 0.211 28 L C 2.521 179.543 176.870 0.254 0.000 1.071 28 L CA 1.684 56.646 54.840 0.204 0.000 0.749 28 L CB -0.761 41.359 42.059 0.102 0.000 0.890 28 L HN 0.117 nan 8.230 nan 0.000 0.431 29 S N -0.877 114.958 115.700 0.224 0.000 2.399 29 S HA -0.211 4.259 4.470 -0.001 0.000 0.231 29 S C 2.176 176.943 174.600 0.279 0.000 1.022 29 S CA 1.454 59.781 58.200 0.213 0.000 0.983 29 S CB -0.315 62.974 63.200 0.150 0.000 0.803 29 S HN 0.480 nan 8.310 nan 0.000 0.480 30 S N 0.504 116.416 115.700 0.354 0.000 2.356 30 S HA -0.119 4.351 4.470 -0.001 0.000 0.223 30 S C 1.677 176.591 174.600 0.523 0.000 1.032 30 S CA 0.971 59.443 58.200 0.453 0.000 1.005 30 S CB -0.530 62.962 63.200 0.486 0.000 0.867 30 S HN 0.616 nan 8.310 nan 0.000 0.449 31 Y N 1.095 121.609 120.300 0.357 0.000 2.200 31 Y HA -0.014 4.536 4.550 -0.001 0.000 0.290 31 Y C 2.268 178.232 175.900 0.107 0.000 1.137 31 Y CA 1.391 59.612 58.100 0.201 0.000 1.163 31 Y CB -0.231 38.396 38.460 0.279 0.000 0.988 31 Y HN 0.257 nan 8.280 nan 0.000 0.518 32 I N -0.829 119.936 120.570 0.326 0.000 2.163 32 I HA -0.393 3.777 4.170 -0.001 0.000 0.243 32 I C 2.369 178.597 176.117 0.186 0.000 1.085 32 I CA 1.870 63.297 61.300 0.211 0.000 1.347 32 I CB -0.425 37.683 38.000 0.180 0.000 1.044 32 I HN 0.268 nan 8.210 nan 0.000 0.408 33 H N 0.025 119.159 119.070 0.106 0.000 2.290 33 H HA -0.174 4.382 4.556 -0.001 0.000 0.298 33 H C 2.208 177.555 175.328 0.032 0.000 1.087 33 H CA 2.211 58.305 56.048 0.078 0.000 1.291 33 H CB -0.268 29.556 29.762 0.103 0.000 1.369 33 H HN 0.101 nan 8.280 nan 0.000 0.492 34 V N 0.096 119.976 119.914 -0.058 0.000 2.548 34 V HA -0.129 3.991 4.120 -0.001 0.000 0.249 34 V C 2.301 178.358 176.094 -0.063 0.000 1.055 34 V CA 1.569 63.739 62.300 -0.217 0.000 1.065 34 V CB -0.391 31.004 31.823 -0.714 0.000 0.681 34 V HN 0.439 nan 8.190 nan 0.000 0.462 35 L N -0.062 121.132 121.223 -0.050 0.000 2.109 35 L HA -0.085 4.254 4.340 -0.001 0.000 0.207 35 L C 2.396 179.314 176.870 0.080 0.000 1.086 35 L CA 1.225 56.111 54.840 0.078 0.000 0.760 35 L CB -0.811 41.307 42.059 0.099 0.000 0.910 35 L HN 0.321 nan 8.230 nan 0.000 0.437 36 N N 0.697 119.425 118.700 0.046 0.000 2.137 36 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 36 N C 1.765 177.284 175.510 0.016 0.000 1.017 36 N CA 1.359 54.425 53.050 0.025 0.000 0.859 36 N CB -0.075 38.427 38.487 0.025 0.000 1.002 36 N HN 0.364 nan 8.380 nan 0.000 0.428 37 K N -0.372 120.043 120.400 0.024 0.000 2.031 37 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 37 K C 2.011 178.697 176.600 0.144 0.000 1.049 37 K CA 0.590 56.928 56.287 0.084 0.000 0.939 37 K CB -0.299 32.269 32.500 0.114 0.000 0.717 37 K HN 0.116 nan 8.250 nan 0.000 0.438 38 F N 1.785 121.670 119.950 -0.108 0.000 2.065 38 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 38 F C 2.077 177.703 175.800 -0.290 0.000 1.112 38 F CA 1.221 58.926 58.000 -0.493 0.000 1.212 38 F CB -0.049 38.623 39.000 -0.547 0.000 0.975 38 F HN -0.068 nan 8.300 nan 0.000 0.476 39 I N -0.723 119.727 120.570 -0.200 0.000 2.248 39 I HA -0.376 3.794 4.170 -0.001 0.000 0.248 39 I C 2.619 178.627 176.117 -0.182 0.000 1.107 39 I CA 1.440 62.600 61.300 -0.234 0.000 1.373 39 I CB -0.593 37.350 38.000 -0.095 0.000 1.055 39 I HN 0.156 nan 8.210 nan 0.000 0.418 40 S N -0.643 115.004 115.700 -0.089 0.000 2.355 40 S HA -0.245 4.225 4.470 -0.001 0.000 0.222 40 S C 2.125 176.694 174.600 -0.053 0.000 1.031 40 S CA 1.120 59.291 58.200 -0.048 0.000 0.993 40 S CB -0.389 62.816 63.200 0.009 0.000 0.859 40 S HN 0.495 nan 8.310 nan 0.000 0.453 41 H N 0.177 119.152 119.070 -0.159 0.000 2.489 41 H HA 0.053 4.609 4.556 -0.001 0.000 0.293 41 H C 1.611 176.784 175.328 -0.259 0.000 1.066 41 H CA 1.043 56.991 56.048 -0.167 0.000 1.305 41 H CB 0.019 29.690 29.762 -0.152 0.000 1.386 41 H HN 0.334 nan 8.280 nan 0.000 0.551 42 L N -0.014 120.974 121.223 -0.391 0.000 2.509 42 L HA -0.023 4.316 4.340 -0.001 0.000 0.222 42 L C 2.521 179.197 176.870 -0.324 0.000 1.123 42 L CA -0.111 54.453 54.840 -0.459 0.000 0.856 42 L CB -0.114 41.590 42.059 -0.592 0.000 0.985 42 L HN 0.027 nan 8.230 nan 0.000 0.456 43 R N 1.379 121.729 120.500 -0.250 0.000 2.174 43 R HA -0.168 4.171 4.340 -0.001 0.000 0.253 43 R C 1.419 177.612 176.300 -0.178 0.000 1.165 43 R CA 1.601 57.591 56.100 -0.182 0.000 0.984 43 R CB -0.285 29.940 30.300 -0.126 0.000 0.873 43 R HN 0.307 nan 8.270 nan 0.000 0.456 44 R N -1.004 119.375 120.500 -0.202 0.000 2.577 44 R HA 0.237 4.577 4.340 -0.001 0.000 0.344 44 R C -0.715 175.474 176.300 -0.184 0.000 1.037 44 R CA -0.141 55.856 56.100 -0.171 0.000 1.102 44 R CB 1.218 31.433 30.300 -0.141 0.000 1.313 44 R HN -0.160 nan 8.270 nan 0.000 0.561 45 V N 1.369 121.152 119.914 -0.219 0.000 2.288 45 V HA 0.244 4.363 4.120 -0.001 0.000 0.266 45 V C 1.092 177.070 176.094 -0.193 0.000 1.048 45 V CA -0.182 61.998 62.300 -0.200 0.000 0.842 45 V CB 0.915 32.600 31.823 -0.230 0.000 1.064 45 V HN 0.303 nan 8.190 nan 0.000 0.472 46 A N 3.843 126.564 122.820 -0.164 0.000 1.972 46 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 46 A C 2.213 179.679 177.584 -0.198 0.000 1.169 46 A CA 2.048 53.976 52.037 -0.182 0.000 0.635 46 A CB -0.457 18.458 19.000 -0.141 0.000 0.810 46 A HN 0.825 nan 8.150 nan 0.000 0.446 47 T N -3.069 111.397 114.554 -0.148 0.000 3.098 47 T HA 0.066 4.415 4.350 -0.001 0.000 0.266 47 T C 0.861 175.479 174.700 -0.136 0.000 1.145 47 T CA 0.886 62.914 62.100 -0.120 0.000 1.092 47 T CB -0.057 68.766 68.868 -0.075 0.000 0.908 47 T HN 0.094 nan 8.240 nan 0.000 0.526 48 L N 0.240 121.353 121.223 -0.183 0.000 2.959 48 L HA 0.490 4.830 4.340 -0.001 0.000 0.259 48 L C 1.977 178.711 176.870 -0.227 0.000 1.185 48 L CA -0.191 54.544 54.840 -0.175 0.000 0.998 48 L CB -0.281 41.666 42.059 -0.186 0.000 1.337 48 L HN 0.179 nan 8.230 nan 0.000 0.555 49 R N -0.418 119.873 120.500 -0.349 0.000 2.096 49 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 49 R C 1.713 177.798 176.300 -0.358 0.000 1.139 49 R CA 2.039 57.864 56.100 -0.458 0.000 0.952 49 R CB -0.147 29.691 30.300 -0.769 0.000 0.854 49 R HN 0.301 nan 8.270 nan 0.000 0.436 50 F N 0.165 120.098 119.950 -0.029 0.000 2.473 50 F HA 0.039 4.566 4.527 -0.001 0.000 0.294 50 F C 2.159 177.972 175.800 0.022 0.000 1.103 50 F CA 0.114 58.108 58.000 -0.011 0.000 1.442 50 F CB 0.094 39.093 39.000 -0.003 0.000 1.097 50 F HN 0.032 nan 8.300 nan 0.000 0.547 51 E N 0.612 120.913 120.200 0.169 0.000 2.118 51 E HA -0.223 4.127 4.350 -0.001 0.000 0.195 51 E C 2.034 178.706 176.600 0.120 0.000 0.992 51 E CA 0.978 57.495 56.400 0.195 0.000 0.804 51 E CB -0.260 29.516 29.700 0.126 0.000 0.741 51 E HN 0.249 nan 8.360 nan 0.000 0.458 52 R N 0.396 120.883 120.500 -0.022 0.000 2.081 52 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 52 R C 2.200 178.493 176.300 -0.012 0.000 1.131 52 R CA 2.009 58.055 56.100 -0.091 0.000 0.960 52 R CB -0.433 29.758 30.300 -0.182 0.000 0.856 52 R HN 0.400 nan 8.270 nan 0.000 0.436 53 T N -2.228 112.340 114.554 0.024 0.000 2.788 53 T HA -0.087 4.263 4.350 -0.001 0.000 0.268 53 T C 1.838 176.555 174.700 0.028 0.000 1.044 53 T CA 1.771 63.893 62.100 0.036 0.000 1.139 53 T CB -0.613 68.301 68.868 0.076 0.000 0.867 53 T HN 0.205 nan 8.240 nan 0.000 0.454 54 T N 2.396 116.983 114.554 0.054 0.000 2.788 54 T HA 0.132 4.482 4.350 -0.001 0.000 0.268 54 T C 1.908 176.682 174.700 0.124 0.000 1.044 54 T CA 1.017 63.114 62.100 -0.004 0.000 1.139 54 T CB -0.489 68.345 68.868 -0.057 0.000 0.867 54 T HN 0.299 nan 8.240 nan 0.000 0.454 55 L N 0.225 121.584 121.223 0.228 0.000 2.046 55 L HA -0.039 4.300 4.340 -0.001 0.000 0.208 55 L C 2.446 179.425 176.870 0.182 0.000 1.077 55 L CA 1.196 56.209 54.840 0.290 0.000 0.747 55 L CB -0.580 41.607 42.059 0.213 0.000 0.896 55 L HN 0.252 nan 8.230 nan 0.000 0.432 56 I N -0.069 120.548 120.570 0.079 0.000 2.208 56 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 56 I C 2.671 178.793 176.117 0.008 0.000 1.097 56 I CA 1.150 62.471 61.300 0.034 0.000 1.363 56 I CB -0.203 37.796 38.000 -0.001 0.000 1.051 56 I HN 0.196 nan 8.210 nan 0.000 0.413 57 K N 1.266 121.641 120.400 -0.042 0.000 2.020 57 K HA -0.206 4.113 4.320 -0.001 0.000 0.212 57 K C 1.897 178.412 176.600 -0.142 0.000 1.050 57 K CA 1.991 58.192 56.287 -0.143 0.000 0.929 57 K CB -0.645 31.702 32.500 -0.256 0.000 0.714 57 K HN 0.163 nan 8.250 nan 0.000 0.443 58 F N -0.243 119.653 119.950 -0.090 0.000 2.095 58 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 58 F C 2.243 177.985 175.800 -0.098 0.000 1.104 58 F CA 1.178 59.119 58.000 -0.099 0.000 1.232 58 F CB -0.350 38.624 39.000 -0.043 0.000 0.987 58 F HN -0.144 nan 8.300 nan 0.000 0.475 59 V N 0.029 120.045 119.914 0.169 0.000 2.407 59 V HA -0.315 3.805 4.120 -0.001 0.000 0.248 59 V C 2.170 178.276 176.094 0.020 0.000 1.055 59 V CA 1.833 64.187 62.300 0.089 0.000 1.049 59 V CB -0.551 31.327 31.823 0.093 0.000 0.662 59 V HN 0.283 nan 8.190 nan 0.000 0.455 60 K N -0.130 120.266 120.400 -0.008 0.000 2.097 60 K HA -0.242 4.077 4.320 -0.001 0.000 0.206 60 K C 2.234 178.793 176.600 -0.068 0.000 1.049 60 K CA 1.629 57.898 56.287 -0.032 0.000 0.933 60 K CB -0.155 32.312 32.500 -0.056 0.000 0.717 60 K HN 0.290 nan 8.250 nan 0.000 0.442 61 K N 1.092 121.399 120.400 -0.156 0.000 2.103 61 K HA -0.027 4.293 4.320 -0.001 0.000 0.204 61 K C 1.856 178.166 176.600 -0.483 0.000 1.052 61 K CA 0.776 56.864 56.287 -0.331 0.000 0.945 61 K CB 0.047 32.302 32.500 -0.409 0.000 0.722 61 K HN 0.016 nan 8.250 nan 0.000 0.443 62 L N 0.216 121.260 121.223 -0.299 0.000 2.046 62 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 62 L C 2.555 179.370 176.870 -0.092 0.000 1.077 62 L CA 1.260 55.954 54.840 -0.243 0.000 0.747 62 L CB -0.387 41.595 42.059 -0.129 0.000 0.896 62 L HN 0.197 nan 8.230 nan 0.000 0.432 63 R N -0.630 119.852 120.500 -0.030 0.000 2.083 63 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 63 R C 2.309 178.635 176.300 0.043 0.000 1.137 63 R CA 1.855 57.974 56.100 0.031 0.000 0.951 63 R CB -0.516 29.817 30.300 0.054 0.000 0.851 63 R HN 0.189 nan 8.270 nan 0.000 0.434 64 F N 0.763 120.662 119.950 -0.086 0.000 2.069 64 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 64 F C 1.824 177.680 175.800 0.092 0.000 1.113 64 F CA 1.519 59.495 58.000 -0.040 0.000 1.214 64 F CB -0.666 38.269 39.000 -0.109 0.000 0.978 64 F HN 0.052 nan 8.300 nan 0.000 0.474 65 Y N -0.087 120.063 120.300 -0.250 0.000 2.165 65 Y HA -0.316 4.233 4.550 -0.001 0.000 0.286 65 Y C 2.763 178.501 175.900 -0.270 0.000 1.155 65 Y CA 0.992 58.893 58.100 -0.332 0.000 1.164 65 Y CB -0.762 37.587 38.460 -0.186 0.000 0.978 65 Y HN 0.270 nan 8.280 nan 0.000 0.513 66 N N 0.541 119.248 118.700 0.012 0.000 2.058 66 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 66 N C 1.096 176.591 175.510 -0.024 0.000 1.037 66 N CA 1.572 54.628 53.050 0.011 0.000 0.848 66 N CB -0.130 38.383 38.487 0.044 0.000 1.021 66 N HN 0.274 nan 8.380 nan 0.000 0.422 67 D N 0.233 120.600 120.400 -0.055 0.000 2.149 67 D HA -0.092 4.548 4.640 -0.001 0.000 0.198 67 D C 2.005 178.243 176.300 -0.103 0.000 0.990 67 D CA 0.841 54.809 54.000 -0.053 0.000 0.839 67 D CB -0.399 40.385 40.800 -0.028 0.000 0.948 67 D HN 0.200 nan 8.370 nan 0.000 0.460 68 S N -0.142 115.404 115.700 -0.256 0.000 2.356 68 S HA -0.093 4.377 4.470 -0.001 0.000 0.223 68 S C 2.323 176.883 174.600 -0.067 0.000 1.032 68 S CA 0.535 58.591 58.200 -0.240 0.000 1.005 68 S CB -0.210 62.720 63.200 -0.450 0.000 0.867 68 S HN 0.090 nan 8.310 nan 0.000 0.449 69 V N 2.239 122.120 119.914 -0.055 0.000 2.295 69 V HA -0.139 3.981 4.120 -0.001 0.000 0.246 69 V C 2.176 178.336 176.094 0.110 0.000 1.049 69 V CA 1.500 63.818 62.300 0.029 0.000 1.024 69 V CB -0.712 31.118 31.823 0.011 0.000 0.648 69 V HN 0.412 nan 8.190 nan 0.000 0.447 70 L N -0.230 121.036 121.223 0.071 0.000 2.083 70 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 70 L C 2.525 179.445 176.870 0.083 0.000 1.083 70 L CA 1.642 56.531 54.840 0.081 0.000 0.752 70 L CB -0.637 41.459 42.059 0.061 0.000 0.899 70 L HN 0.294 nan 8.230 nan 0.000 0.433 71 S N -1.706 114.038 115.700 0.074 0.000 2.447 71 S HA -0.144 4.325 4.470 -0.001 0.000 0.233 71 S C 0.598 175.263 174.600 0.108 0.000 1.006 71 S CA 0.214 58.459 58.200 0.074 0.000 0.957 71 S CB -0.318 62.918 63.200 0.060 0.000 0.773 71 S HN 0.274 nan 8.310 nan 0.000 0.507 72 Y N 3.762 124.071 120.300 0.014 0.000 2.605 72 Y HA 0.160 4.709 4.550 -0.001 0.000 0.336 72 Y C -0.215 175.707 175.900 0.037 0.000 1.111 72 Y CA -0.642 57.473 58.100 0.025 0.000 1.422 72 Y CB -0.432 38.045 38.460 0.027 0.000 1.193 72 Y HN 0.072 nan 8.280 nan 0.000 0.526 73 N N 4.720 123.168 118.700 -0.421 0.000 2.446 73 N HA 0.533 5.273 4.740 -0.001 0.000 0.265 73 N C -1.154 174.030 175.510 -0.545 0.000 0.975 73 N CA -0.657 52.185 53.050 -0.346 0.000 0.928 73 N CB 1.202 39.604 38.487 -0.142 0.000 1.160 73 N HN 0.726 nan 8.380 nan 0.000 0.495 74 A N 1.784 124.372 122.820 -0.386 0.000 2.438 74 A HA 0.317 4.637 4.320 -0.001 0.000 0.280 74 A C 0.911 178.415 177.584 -0.134 0.000 1.160 74 A CA 0.211 52.096 52.037 -0.253 0.000 0.821 74 A CB -0.241 18.756 19.000 -0.005 0.000 1.101 74 A HN 0.797 nan 8.150 nan 0.000 0.515 75 S N 1.046 116.671 115.700 -0.124 0.000 2.551 75 S HA 0.102 4.572 4.470 -0.001 0.000 0.236 75 S C -0.057 174.523 174.600 -0.033 0.000 0.915 75 S CA 0.022 58.181 58.200 -0.068 0.000 1.525 75 S CB -0.466 62.683 63.200 -0.085 0.000 1.256 75 S HN 0.656 nan 8.310 nan 0.000 0.641 93 D N 1.006 121.530 120.400 0.207 0.000 2.221 93 D HA -0.077 4.562 4.640 -0.001 0.000 0.204 93 D C 1.436 177.771 176.300 0.058 0.000 0.982 93 D CA 1.202 55.250 54.000 0.080 0.000 0.857 93 D CB -0.065 40.771 40.800 0.061 0.000 0.934 93 D HN 0.295 nan 8.370 nan 0.000 0.475 94 K N 0.135 120.587 120.400 0.087 0.000 2.444 94 K HA 0.075 4.394 4.320 -0.001 0.000 0.193 94 K C 1.567 178.216 176.600 0.082 0.000 1.024 94 K CA 0.101 56.429 56.287 0.068 0.000 1.077 94 K CB 1.172 33.708 32.500 0.061 0.000 0.833 94 K HN 0.087 nan 8.250 nan 0.000 0.517 95 V N 0.692 120.656 119.914 0.084 0.000 2.743 95 V HA -0.087 4.033 4.120 -0.001 0.000 0.237 95 V C 2.105 178.217 176.094 0.031 0.000 1.113 95 V CA 0.333 62.686 62.300 0.088 0.000 1.141 95 V CB -0.220 31.657 31.823 0.090 0.000 0.873 95 V HN 0.049 nan 8.190 nan 0.000 0.486 96 I N 0.722 121.282 120.570 -0.016 0.000 2.113 96 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 96 I C 2.473 178.553 176.117 -0.061 0.000 1.064 96 I CA 2.082 63.341 61.300 -0.069 0.000 1.320 96 I CB -1.217 36.714 38.000 -0.115 0.000 1.028 96 I HN 0.262 nan 8.210 nan 0.000 0.406 97 L N 0.096 121.295 121.223 -0.041 0.000 2.056 97 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 97 L C -0.070 176.774 176.870 -0.043 0.000 1.078 97 L CA 1.344 56.159 54.840 -0.042 0.000 0.749 97 L CB -1.992 40.051 42.059 -0.027 0.000 0.901 97 L HN 0.180 nan 8.230 nan 0.000 0.433 98 P HA -0.169 nan 4.420 nan 0.000 0.216 98 P C 1.772 179.007 177.300 -0.108 0.000 1.150 98 P CA 1.495 64.547 63.100 -0.080 0.000 0.837 98 P CB 0.065 31.710 31.700 -0.092 0.000 0.786 99 I N -0.801 119.714 120.570 -0.091 0.000 2.233 99 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 99 I C 2.331 178.483 176.117 0.058 0.000 1.093 99 I CA 1.314 62.596 61.300 -0.031 0.000 1.380 99 I CB -0.931 37.065 38.000 -0.006 0.000 1.067 99 I HN -0.096 nan 8.210 nan 0.000 0.413 100 A N 0.173 122.978 122.820 -0.025 0.000 1.940 100 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 100 A C 2.514 180.113 177.584 0.025 0.000 1.176 100 A CA 2.334 54.349 52.037 -0.037 0.000 0.631 100 A CB -0.781 18.162 19.000 -0.095 0.000 0.814 100 A HN 0.429 nan 8.150 nan 0.000 0.446 101 S N -1.313 114.384 115.700 -0.006 0.000 2.368 101 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 101 S C 2.047 176.628 174.600 -0.032 0.000 1.029 101 S CA 1.901 60.089 58.200 -0.019 0.000 0.988 101 S CB -0.360 62.816 63.200 -0.039 0.000 0.838 101 S HN 0.498 nan 8.310 nan 0.000 0.462 102 M N 0.301 119.877 119.600 -0.039 0.000 2.132 102 M HA 0.106 4.585 4.480 -0.001 0.000 0.263 102 M C 1.487 177.745 176.300 -0.071 0.000 1.065 102 M CA 1.632 56.858 55.300 -0.122 0.000 1.122 102 M CB -0.690 31.826 32.600 -0.140 0.000 1.365 102 M HN 0.388 nan 8.290 nan 0.000 0.411 103 F N -0.865 119.051 119.950 -0.055 0.000 2.134 103 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 103 F C 2.279 178.097 175.800 0.031 0.000 1.097 103 F CA 1.462 59.482 58.000 0.034 0.000 1.264 103 F CB -0.942 38.090 39.000 0.053 0.000 1.001 103 F HN -0.073 nan 8.300 nan 0.000 0.479 104 V N 0.159 120.168 119.914 0.158 0.000 2.295 104 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 104 V C 2.450 178.581 176.094 0.062 0.000 1.049 104 V CA 2.180 64.540 62.300 0.101 0.000 1.024 104 V CB -0.583 31.274 31.823 0.056 0.000 0.648 104 V HN 0.275 nan 8.190 nan 0.000 0.447 105 K N -0.215 120.175 120.400 -0.017 0.000 2.057 105 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 105 K C 2.320 178.875 176.600 -0.076 0.000 1.049 105 K CA 1.858 58.107 56.287 -0.064 0.000 0.931 105 K CB -0.205 32.188 32.500 -0.179 0.000 0.714 105 K HN 0.422 nan 8.250 nan 0.000 0.440 106 S N 0.439 116.037 115.700 -0.169 0.000 2.356 106 S HA -0.113 4.357 4.470 -0.001 0.000 0.223 106 S C 1.938 176.603 174.600 0.109 0.000 1.032 106 S CA 1.318 59.444 58.200 -0.123 0.000 1.005 106 S CB -0.182 62.915 63.200 -0.171 0.000 0.867 106 S HN 0.151 nan 8.310 nan 0.000 0.449 107 V N 2.137 122.188 119.914 0.229 0.000 2.332 107 V HA -0.144 3.976 4.120 -0.001 0.000 0.248 107 V C 2.483 178.809 176.094 0.385 0.000 1.055 107 V CA 1.584 64.120 62.300 0.393 0.000 1.038 107 V CB -0.512 31.491 31.823 0.299 0.000 0.651 107 V HN 0.402 nan 8.190 nan 0.000 0.450 108 E N -0.261 120.084 120.200 0.242 0.000 2.216 108 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 108 E C 2.313 179.032 176.600 0.198 0.000 0.988 108 E CA 1.387 57.922 56.400 0.225 0.000 0.834 108 E CB -0.392 29.400 29.700 0.153 0.000 0.772 108 E HN 0.606 nan 8.360 nan 0.000 0.479 109 T N 0.815 115.458 114.554 0.149 0.000 2.708 109 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 109 T C 1.714 176.429 174.700 0.025 0.000 1.037 109 T CA 0.931 63.087 62.100 0.093 0.000 1.146 109 T CB -0.430 68.447 68.868 0.016 0.000 0.865 109 T HN 0.134 nan 8.240 nan 0.000 0.435 110 F N 1.448 121.410 119.950 0.019 0.000 2.269 110 F HA -0.089 4.437 4.527 -0.001 0.000 0.301 110 F C 2.388 178.180 175.800 -0.013 0.000 1.082 110 F CA 0.741 58.692 58.000 -0.083 0.000 1.360 110 F CB -0.215 38.730 39.000 -0.092 0.000 1.041 110 F HN 0.120 nan 8.300 nan 0.000 0.512 111 D N 0.625 121.193 120.400 0.281 0.000 2.097 111 D HA -0.166 4.474 4.640 -0.001 0.000 0.195 111 D C 2.173 178.517 176.300 0.074 0.000 0.989 111 D CA 1.410 55.436 54.000 0.043 0.000 0.827 111 D CB -0.211 40.713 40.800 0.206 0.000 0.966 111 D HN 0.210 nan 8.370 nan 0.000 0.456 112 L N -0.224 121.081 121.223 0.136 0.000 1.994 112 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 112 L C 2.576 179.499 176.870 0.087 0.000 1.071 112 L CA 0.736 55.684 54.840 0.179 0.000 0.745 112 L CB -0.587 41.647 42.059 0.291 0.000 0.892 112 L HN 0.170 nan 8.230 nan 0.000 0.431 113 L N 0.316 121.453 121.223 -0.143 0.000 2.079 113 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 113 L C 2.234 179.047 176.870 -0.094 0.000 1.081 113 L CA 1.779 56.305 54.840 -0.524 0.000 0.752 113 L CB -0.831 40.871 42.059 -0.594 0.000 0.896 113 L HN 0.244 nan 8.230 nan 0.000 0.433 114 N N -1.193 117.545 118.700 0.063 0.000 2.120 114 N HA -0.257 4.483 4.740 -0.001 0.000 0.188 114 N C 1.841 177.376 175.510 0.042 0.000 1.024 114 N CA 1.764 54.869 53.050 0.092 0.000 0.852 114 N CB -0.660 37.855 38.487 0.047 0.000 1.003 114 N HN 0.558 nan 8.380 nan 0.000 0.424 115 Y N 0.273 120.568 120.300 -0.009 0.000 2.181 115 Y HA -0.261 4.289 4.550 -0.001 0.000 0.288 115 Y C 2.450 178.385 175.900 0.058 0.000 1.146 115 Y CA 1.438 59.547 58.100 0.015 0.000 1.164 115 Y CB -0.466 38.012 38.460 0.031 0.000 0.982 115 Y HN 0.083 nan 8.280 nan 0.000 0.515 116 Y N -0.294 120.035 120.300 0.048 0.000 2.163 116 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 116 Y C 2.173 178.035 175.900 -0.063 0.000 1.136 116 Y CA 1.769 59.886 58.100 0.028 0.000 1.147 116 Y CB -0.653 37.831 38.460 0.040 0.000 0.987 116 Y HN 0.239 nan 8.280 nan 0.000 0.509 117 L N -0.220 120.943 121.223 -0.101 0.000 2.109 117 L HA -0.063 4.277 4.340 -0.001 0.000 0.207 117 L C 2.293 179.065 176.870 -0.163 0.000 1.086 117 L CA 2.440 57.197 54.840 -0.137 0.000 0.760 117 L CB -0.761 41.299 42.059 0.001 0.000 0.910 117 L HN 0.480 nan 8.230 nan 0.000 0.437 118 T N -5.181 109.276 114.554 -0.162 0.000 3.022 118 T HA 0.115 4.464 4.350 -0.001 0.000 0.250 118 T C 1.422 175.986 174.700 -0.226 0.000 1.060 118 T CA -0.090 61.920 62.100 -0.151 0.000 1.013 118 T CB 0.214 69.032 68.868 -0.084 0.000 0.982 118 T HN 0.290 nan 8.240 nan 0.000 0.508 119 Q N 1.526 121.092 119.800 -0.389 0.000 2.596 119 Q HA 0.287 4.626 4.340 -0.001 0.000 0.190 119 Q C 2.642 178.425 176.000 -0.362 0.000 0.905 119 Q CA 1.095 56.629 55.803 -0.448 0.000 0.846 119 Q CB -0.587 27.656 28.738 -0.825 0.000 1.117 119 Q HN 0.503 nan 8.270 nan 0.000 0.630 120 S N 2.498 117.948 115.700 -0.417 0.000 2.359 120 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 120 S C 2.037 176.494 174.600 -0.239 0.000 1.035 120 S CA 1.477 59.553 58.200 -0.207 0.000 1.018 120 S CB -0.507 62.680 63.200 -0.022 0.000 0.876 120 S HN 0.220 nan 8.310 nan 0.000 0.448 121 L N 1.846 122.811 121.223 -0.429 0.000 2.083 121 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 121 L C 2.361 179.125 176.870 -0.177 0.000 1.083 121 L CA 1.632 56.241 54.840 -0.384 0.000 0.752 121 L CB -0.749 40.953 42.059 -0.594 0.000 0.899 121 L HN 0.133 nan 8.230 nan 0.000 0.433 122 Q N 0.231 119.933 119.800 -0.164 0.000 2.050 122 Q HA -0.229 4.110 4.340 -0.001 0.000 0.202 122 Q C 2.216 178.179 176.000 -0.062 0.000 0.980 122 Q CA 1.931 57.681 55.803 -0.087 0.000 0.840 122 Q CB -0.404 28.280 28.738 -0.090 0.000 0.898 122 Q HN 0.591 nan 8.270 nan 0.000 0.424 123 K N 0.660 121.014 120.400 -0.076 0.000 2.032 123 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 123 K C 2.107 178.689 176.600 -0.029 0.000 1.048 123 K CA 1.373 57.633 56.287 -0.044 0.000 0.927 123 K CB -0.115 32.360 32.500 -0.041 0.000 0.712 123 K HN 0.076 nan 8.250 nan 0.000 0.441 124 E N 1.345 121.522 120.200 -0.039 0.000 2.085 124 E HA -0.149 4.201 4.350 -0.001 0.000 0.194 124 E C 1.766 178.358 176.600 -0.013 0.000 0.994 124 E CA 1.121 57.510 56.400 -0.018 0.000 0.801 124 E CB -0.150 29.541 29.700 -0.016 0.000 0.743 124 E HN 0.242 nan 8.360 nan 0.000 0.453 125 I N -0.297 120.262 120.570 -0.017 0.000 2.226 125 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 125 I C 1.893 178.013 176.117 0.005 0.000 1.100 125 I CA 0.466 61.767 61.300 0.001 0.000 1.374 125 I CB -0.142 37.875 38.000 0.029 0.000 1.057 125 I HN 0.213 nan 8.210 nan 0.000 0.413 126 L N -0.072 121.153 121.223 0.003 0.000 2.083 126 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 126 L C 2.676 179.548 176.870 0.004 0.000 1.083 126 L CA 1.676 56.519 54.840 0.006 0.000 0.752 126 L CB -0.997 41.063 42.059 0.001 0.000 0.899 126 L HN 0.148 nan 8.230 nan 0.000 0.433 127 S N -1.240 114.461 115.700 0.001 0.000 2.383 127 S HA -0.155 4.315 4.470 -0.001 0.000 0.227 127 S C 2.036 176.638 174.600 0.003 0.000 1.026 127 S CA 1.213 59.415 58.200 0.004 0.000 0.981 127 S CB 0.065 63.269 63.200 0.006 0.000 0.818 127 S HN 0.402 nan 8.310 nan 0.000 0.472 128 K N -0.095 120.305 120.400 -0.000 0.000 2.098 128 K HA 0.016 4.335 4.320 -0.001 0.000 0.203 128 K C 2.254 178.848 176.600 -0.010 0.000 1.051 128 K CA 1.535 57.818 56.287 -0.006 0.000 0.957 128 K CB -0.160 32.333 32.500 -0.012 0.000 0.738 128 K HN 0.572 nan 8.250 nan 0.000 0.447 129 T N -1.600 112.950 114.554 -0.007 0.000 3.037 129 T HA 0.157 4.506 4.350 -0.001 0.000 0.251 129 T C 1.017 175.718 174.700 0.002 0.000 1.079 129 T CA -0.052 62.044 62.100 -0.006 0.000 1.067 129 T CB -0.071 68.796 68.868 -0.002 0.000 0.948 129 T HN 0.212 nan 8.240 nan 0.000 0.496 130 L N 0.623 121.849 121.223 0.005 0.000 4.696 130 L HA -0.246 4.094 4.340 -0.001 0.000 0.425 130 L C -0.093 176.785 176.870 0.012 0.000 1.115 130 L CA 0.992 55.837 54.840 0.007 0.000 0.996 130 L CB -2.850 39.212 42.059 0.005 0.000 2.077 130 L HN 0.747 nan 8.230 nan 0.000 0.792 131 N N -1.468 117.243 118.700 0.018 0.000 3.204 131 N HA 0.395 5.134 4.740 -0.001 0.000 0.285 131 N C -0.143 175.390 175.510 0.037 0.000 1.536 131 N CA -0.763 52.303 53.050 0.026 0.000 0.832 131 N CB 0.682 39.187 38.487 0.029 0.000 1.645 131 N HN 0.097 nan 8.380 nan 0.000 0.586 132 E N -1.381 118.846 120.200 0.045 0.000 2.499 132 E HA 0.154 4.504 4.350 -0.001 0.000 0.199 132 E C -0.369 176.287 176.600 0.094 0.000 1.016 132 E CA -0.142 56.292 56.400 0.057 0.000 0.933 132 E CB 0.143 29.865 29.700 0.038 0.000 1.050 132 E HN 0.443 nan 8.360 nan 0.000 0.462 133 D N 0.308 120.774 120.400 0.109 0.000 2.269 133 D HA -0.063 4.577 4.640 -0.001 0.000 0.208 133 D C 1.345 177.816 176.300 0.284 0.000 0.963 133 D CA 0.847 54.946 54.000 0.165 0.000 0.864 133 D CB 0.345 41.233 40.800 0.146 0.000 0.936 133 D HN 0.252 nan 8.370 nan 0.000 0.505 134 L N 0.331 121.697 121.223 0.239 0.000 2.693 134 L HA 0.132 4.471 4.340 -0.001 0.000 0.235 134 L C 0.881 177.936 176.870 0.308 0.000 1.127 134 L CA -0.064 54.949 54.840 0.288 0.000 0.914 134 L CB 0.269 42.435 42.059 0.178 0.000 1.193 134 L HN -0.064 nan 8.230 nan 0.000 0.502 135 T N -1.524 113.162 114.554 0.221 0.000 2.816 135 T HA 0.426 4.776 4.350 -0.001 0.000 0.282 135 T C 0.176 174.957 174.700 0.135 0.000 0.993 135 T CA -0.598 61.584 62.100 0.136 0.000 0.994 135 T CB 1.240 70.147 68.868 0.064 0.000 1.025 135 T HN -0.076 nan 8.240 nan 0.000 0.529 136 L N 1.894 123.135 121.223 0.030 0.000 2.395 136 L HA 0.336 4.675 4.340 -0.001 0.000 0.269 136 L C 1.390 178.236 176.870 -0.041 0.000 1.133 136 L CA -0.969 53.855 54.840 -0.026 0.000 0.812 136 L CB 0.823 42.856 42.059 -0.043 0.000 1.125 136 L HN 0.970 nan 8.230 nan 0.000 0.452 137 T N -0.894 113.614 114.554 -0.077 0.000 2.900 137 T HA 0.196 4.546 4.350 -0.001 0.000 0.307 137 T C 1.146 175.819 174.700 -0.046 0.000 1.065 137 T CA -0.191 61.870 62.100 -0.065 0.000 1.105 137 T CB 1.331 70.146 68.868 -0.089 0.000 0.979 137 T HN 0.678 nan 8.240 nan 0.000 0.544 138 A N 1.055 123.852 122.820 -0.037 0.000 2.019 138 A HA -0.047 4.273 4.320 -0.001 0.000 0.219 138 A C 2.136 179.701 177.584 -0.031 0.000 1.164 138 A CA 1.472 53.492 52.037 -0.029 0.000 0.644 138 A CB -0.828 18.158 19.000 -0.024 0.000 0.805 138 A HN 0.927 nan 8.150 nan 0.000 0.449 139 E N 0.082 120.256 120.200 -0.042 0.000 2.158 139 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 139 E C 2.356 178.922 176.600 -0.057 0.000 0.982 139 E CA 1.186 57.557 56.400 -0.049 0.000 0.823 139 E CB -0.135 29.530 29.700 -0.057 0.000 0.766 139 E HN 0.770 nan 8.360 nan 0.000 0.468 140 S N 0.378 116.045 115.700 -0.055 0.000 2.383 140 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 140 S C 2.057 176.648 174.600 -0.014 0.000 1.026 140 S CA 0.674 58.849 58.200 -0.042 0.000 0.981 140 S CB -0.368 62.833 63.200 0.003 0.000 0.818 140 S HN 0.156 nan 8.310 nan 0.000 0.472 141 I N 0.729 121.293 120.570 -0.009 0.000 2.252 141 I HA -0.089 4.080 4.170 -0.001 0.000 0.245 141 I C 2.199 178.322 176.117 0.010 0.000 1.102 141 I CA 0.677 61.980 61.300 0.006 0.000 1.385 141 I CB -0.324 37.670 38.000 -0.010 0.000 1.064 141 I HN 0.248 nan 8.210 nan 0.000 0.414 142 L N 0.768 121.988 121.223 -0.005 0.000 2.083 142 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 142 L C 2.672 179.544 176.870 0.003 0.000 1.083 142 L CA 2.029 56.871 54.840 0.005 0.000 0.752 142 L CB -1.398 40.657 42.059 -0.007 0.000 0.899 142 L HN 0.199 nan 8.230 nan 0.000 0.433 143 A N -0.679 122.118 122.820 -0.037 0.000 1.898 143 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 143 A C 2.344 179.906 177.584 -0.036 0.000 1.181 143 A CA 1.492 53.483 52.037 -0.076 0.000 0.620 143 A CB -0.604 18.294 19.000 -0.171 0.000 0.819 143 A HN 0.348 nan 8.150 nan 0.000 0.442 144 I N -0.001 120.568 120.570 -0.001 0.000 2.163 144 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 144 I C 1.854 178.088 176.117 0.195 0.000 1.085 144 I CA 1.725 63.106 61.300 0.136 0.000 1.347 144 I CB -0.347 37.757 38.000 0.173 0.000 1.044 144 I HN 0.263 nan 8.210 nan 0.000 0.408 145 D N 0.185 120.672 120.400 0.145 0.000 2.144 145 D HA -0.188 4.452 4.640 -0.001 0.000 0.200 145 D C 1.760 178.206 176.300 0.243 0.000 0.978 145 D CA 1.140 55.254 54.000 0.189 0.000 0.833 145 D CB -0.348 40.526 40.800 0.124 0.000 0.961 145 D HN 0.278 nan 8.370 nan 0.000 0.470 146 D N -0.336 120.166 120.400 0.170 0.000 2.117 146 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 146 D C 1.745 178.196 176.300 0.253 0.000 0.987 146 D CA 1.268 55.388 54.000 0.200 0.000 0.829 146 D CB 0.003 40.858 40.800 0.092 0.000 0.961 146 D HN 0.046 nan 8.370 nan 0.000 0.460 147 T N -0.833 113.812 114.554 0.151 0.000 2.737 147 T HA -0.177 4.172 4.350 -0.001 0.000 0.265 147 T C 1.649 176.481 174.700 0.219 0.000 1.038 147 T CA 1.273 63.435 62.100 0.104 0.000 1.144 147 T CB -0.764 68.075 68.868 -0.049 0.000 0.866 147 T HN 0.271 nan 8.240 nan 0.000 0.434 148 Y N 2.993 123.384 120.300 0.152 0.000 2.114 148 Y HA -0.265 4.285 4.550 -0.001 0.000 0.282 148 Y C 2.190 178.241 175.900 0.251 0.000 1.165 148 Y CA 1.574 59.808 58.100 0.223 0.000 1.148 148 Y CB -0.527 38.063 38.460 0.216 0.000 0.972 148 Y HN 0.110 nan 8.280 nan 0.000 0.504 149 N N -0.657 118.183 118.700 0.232 0.000 2.188 149 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 149 N C 1.552 177.056 175.510 -0.010 0.000 1.018 149 N CA 1.722 54.813 53.050 0.070 0.000 0.858 149 N CB -0.591 37.987 38.487 0.152 0.000 0.989 149 N HN 0.560 nan 8.380 nan 0.000 0.426 150 H N -0.466 118.665 119.070 0.102 0.000 2.326 150 H HA 0.046 4.602 4.556 -0.001 0.000 0.301 150 H C 1.590 176.923 175.328 0.007 0.000 1.081 150 H CA 1.274 57.401 56.048 0.132 0.000 1.334 150 H CB -0.316 29.513 29.762 0.112 0.000 1.385 150 H HN 0.132 nan 8.280 nan 0.000 0.504 151 F N -0.284 119.683 119.950 0.029 0.000 2.161 151 F HA -0.228 4.299 4.527 -0.001 0.000 0.300 151 F C 2.356 178.165 175.800 0.014 0.000 1.089 151 F CA 0.875 58.907 58.000 0.053 0.000 1.282 151 F CB -0.504 38.528 39.000 0.053 0.000 1.010 151 F HN -0.020 nan 8.300 nan 0.000 0.485 152 V N 0.161 120.082 119.914 0.012 0.000 2.270 152 V HA -0.281 3.839 4.120 -0.001 0.000 0.245 152 V C 2.410 178.474 176.094 -0.050 0.000 1.043 152 V CA 1.734 63.986 62.300 -0.079 0.000 1.014 152 V CB -0.533 31.146 31.823 -0.240 0.000 0.645 152 V HN 0.212 nan 8.190 nan 0.000 0.447 153 K N -0.434 119.938 120.400 -0.047 0.000 2.063 153 K HA -0.194 4.125 4.320 -0.001 0.000 0.208 153 K C 2.123 178.597 176.600 -0.211 0.000 1.048 153 K CA 1.633 57.914 56.287 -0.010 0.000 0.928 153 K CB -0.735 31.860 32.500 0.157 0.000 0.713 153 K HN 0.461 nan 8.250 nan 0.000 0.442 154 F N 2.662 122.130 119.950 -0.802 0.000 2.095 154 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 154 F C 2.242 177.734 175.800 -0.513 0.000 1.104 154 F CA 1.388 58.645 58.000 -1.239 0.000 1.232 154 F CB -0.434 37.815 39.000 -1.251 0.000 0.987 154 F HN -0.090 nan 8.300 nan 0.000 0.475 155 S N -0.107 115.360 115.700 -0.388 0.000 2.355 155 S HA -0.249 4.221 4.470 -0.001 0.000 0.222 155 S C 2.013 176.431 174.600 -0.304 0.000 1.031 155 S CA 1.247 59.223 58.200 -0.373 0.000 0.993 155 S CB -0.559 62.622 63.200 -0.033 0.000 0.859 155 S HN 0.583 nan 8.310 nan 0.000 0.453 156 Q N -0.429 119.269 119.800 -0.170 0.000 2.084 156 Q HA -0.218 4.122 4.340 -0.001 0.000 0.202 156 Q C 1.991 177.908 176.000 -0.139 0.000 0.978 156 Q CA 1.774 57.511 55.803 -0.109 0.000 0.844 156 Q CB -0.271 28.453 28.738 -0.024 0.000 0.898 156 Q HN 0.720 nan 8.270 nan 0.000 0.426 157 W N 0.964 122.134 121.300 -0.218 0.000 2.335 157 W HA -0.223 4.437 4.660 -0.001 0.000 0.311 157 W C 1.867 178.274 176.519 -0.187 0.000 1.213 157 W CA 1.936 59.189 57.345 -0.154 0.000 1.274 157 W CB -0.311 29.110 29.460 -0.065 0.000 1.148 157 W HN 0.113 nan 8.180 nan 0.000 0.498 158 M N -0.096 118.964 119.600 -0.902 0.000 2.067 158 M HA -0.211 4.268 4.480 -0.001 0.000 0.260 158 M C 2.210 178.129 176.300 -0.633 0.000 1.069 158 M CA 2.042 56.718 55.300 -1.040 0.000 1.117 158 M CB -0.917 31.232 32.600 -0.753 0.000 1.334 158 M HN 0.017 nan 8.290 nan 0.000 0.407 159 I N 0.011 120.313 120.570 -0.446 0.000 2.208 159 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 159 I C 2.258 178.217 176.117 -0.264 0.000 1.097 159 I CA 1.528 62.651 61.300 -0.295 0.000 1.363 159 I CB -0.226 37.650 38.000 -0.207 0.000 1.051 159 I HN 0.348 nan 8.210 nan 0.000 0.413 160 E N -0.149 119.884 120.200 -0.277 0.000 2.112 160 E HA -0.174 4.176 4.350 -0.001 0.000 0.190 160 E C 2.284 178.757 176.600 -0.213 0.000 0.979 160 E CA 1.301 57.588 56.400 -0.189 0.000 0.814 160 E CB 0.067 29.695 29.700 -0.120 0.000 0.762 160 E HN 0.473 nan 8.360 nan 0.000 0.460 161 S N 0.363 115.841 115.700 -0.371 0.000 2.371 161 S HA -0.056 4.414 4.470 -0.001 0.000 0.224 161 S C 1.841 176.320 174.600 -0.202 0.000 1.029 161 S CA 0.520 58.551 58.200 -0.281 0.000 0.978 161 S CB -0.290 62.619 63.200 -0.485 0.000 0.833 161 S HN 0.217 nan 8.310 nan 0.000 0.466 162 L N 0.927 121.982 121.223 -0.280 0.000 2.622 162 L HA 0.262 4.602 4.340 -0.001 0.000 0.233 162 L C 1.021 177.780 176.870 -0.185 0.000 1.156 162 L CA 0.143 54.825 54.840 -0.263 0.000 0.866 162 L CB -0.641 41.208 42.059 -0.351 0.000 0.980 162 L HN 0.324 nan 8.230 nan 0.000 0.448 163 R N 0.500 120.909 120.500 -0.153 0.000 3.502 163 R HA -0.201 4.139 4.340 -0.001 0.000 0.266 163 R C 0.792 177.033 176.300 -0.097 0.000 1.077 163 R CA 0.909 56.946 56.100 -0.106 0.000 0.718 163 R CB -1.832 28.422 30.300 -0.076 0.000 1.120 163 R HN 0.575 nan 8.270 nan 0.000 0.457 164 I N -3.789 116.711 120.570 -0.117 0.000 3.914 164 I HA 0.286 4.456 4.170 -0.001 0.000 0.333 164 I C 1.045 177.114 176.117 -0.080 0.000 1.449 164 I CA -0.324 60.919 61.300 -0.095 0.000 1.135 164 I CB 0.786 38.719 38.000 -0.112 0.000 1.073 164 I HN 0.071 nan 8.210 nan 0.000 0.401 165 G N 1.486 110.239 108.800 -0.078 0.000 2.441 165 G HA2 0.456 4.415 3.960 -0.001 0.000 0.243 165 G HA3 0.456 4.415 3.960 -0.001 0.000 0.243 165 G C -0.238 174.639 174.900 -0.040 0.000 1.281 165 G CA 0.483 45.547 45.100 -0.061 0.000 0.854 165 G HN 0.579 nan 8.290 nan 0.000 0.560 166 S N 0.412 116.095 115.700 -0.029 0.000 2.587 166 S HA 0.274 4.743 4.470 -0.001 0.000 0.269 166 S C 0.771 175.365 174.600 -0.010 0.000 1.154 166 S CA -0.873 57.316 58.200 -0.018 0.000 0.824 166 S CB 1.234 64.424 63.200 -0.017 0.000 1.118 166 S HN 0.416 nan 8.310 nan 0.000 0.462 167 N N 0.740 119.437 118.700 -0.003 0.000 2.184 167 N HA -0.087 4.652 4.740 -0.001 0.000 0.190 167 N C 1.404 176.918 175.510 0.006 0.000 1.011 167 N CA 1.553 54.606 53.050 0.004 0.000 0.867 167 N CB -0.710 37.780 38.487 0.005 0.000 0.993 167 N HN 0.621 nan 8.380 nan 0.000 0.433 168 L N -0.191 121.032 121.223 0.001 0.000 2.599 168 L HA 0.049 4.388 4.340 -0.001 0.000 0.230 168 L C 1.024 177.894 176.870 0.001 0.000 1.141 168 L CA 0.141 54.983 54.840 0.002 0.000 0.877 168 L CB 0.094 42.153 42.059 -0.001 0.000 1.009 168 L HN 0.035 nan 8.230 nan 0.000 0.447 169 L N -1.296 119.925 121.223 -0.004 0.000 2.858 169 L HA 0.276 4.615 4.340 -0.001 0.000 0.251 169 L C 0.241 177.113 176.870 0.003 0.000 1.149 169 L CA 0.257 55.094 54.840 -0.006 0.000 0.955 169 L CB -0.020 42.023 42.059 -0.027 0.000 1.289 169 L HN 0.007 nan 8.230 nan 0.000 0.542 170 D N 0.515 120.921 120.400 0.010 0.000 2.449 170 D HA 0.118 4.757 4.640 -0.001 0.000 0.236 170 D C 0.035 176.360 176.300 0.042 0.000 1.149 170 D CA 0.255 54.268 54.000 0.022 0.000 0.878 170 D CB 1.028 41.843 40.800 0.026 0.000 1.198 170 D HN -0.202 nan 8.370 nan 0.000 0.446 171 L N 2.016 123.272 121.223 0.054 0.000 2.307 171 L HA 0.118 4.458 4.340 -0.001 0.000 0.282 171 L C 1.733 178.664 176.870 0.103 0.000 1.051 171 L CA 0.026 54.917 54.840 0.084 0.000 0.804 171 L CB 1.085 43.194 42.059 0.083 0.000 1.197 171 L HN 0.561 nan 8.230 nan 0.000 0.431 172 E N 2.436 122.709 120.200 0.122 0.000 2.086 172 E HA -0.214 4.135 4.350 -0.001 0.000 0.200 172 E C 1.688 178.381 176.600 0.155 0.000 1.012 172 E CA 1.708 58.185 56.400 0.129 0.000 0.812 172 E CB 0.336 30.112 29.700 0.127 0.000 0.743 172 E HN 0.459 nan 8.360 nan 0.000 0.453 173 V N 0.164 120.187 119.914 0.182 0.000 2.626 173 V HA -0.143 3.977 4.120 -0.001 0.000 0.252 173 V C 2.084 178.290 176.094 0.187 0.000 1.067 173 V CA 1.208 63.630 62.300 0.204 0.000 1.081 173 V CB 0.159 32.139 31.823 0.263 0.000 0.686 173 V HN 0.217 nan 8.190 nan 0.000 0.468 174 V N 0.755 120.754 119.914 0.141 0.000 2.913 174 V HA -0.237 3.883 4.120 -0.001 0.000 0.260 174 V C 2.350 178.514 176.094 0.116 0.000 1.098 174 V CA 2.105 64.473 62.300 0.113 0.000 1.121 174 V CB -0.577 31.291 31.823 0.075 0.000 0.714 174 V HN 0.765 nan 8.190 nan 0.000 0.487 175 Q N -0.418 119.461 119.800 0.132 0.000 2.096 175 Q HA -0.181 4.159 4.340 -0.001 0.000 0.197 175 Q C 2.219 178.299 176.000 0.133 0.000 0.964 175 Q CA 1.675 57.546 55.803 0.113 0.000 0.838 175 Q CB -0.184 28.617 28.738 0.105 0.000 0.906 175 Q HN 0.528 nan 8.270 nan 0.000 0.444 176 F N 1.720 121.703 119.950 0.055 0.000 2.059 176 F HA 0.198 4.725 4.527 -0.001 0.000 0.289 176 F C 1.384 177.216 175.800 0.054 0.000 1.128 176 F CA 0.691 58.724 58.000 0.054 0.000 1.181 176 F CB -0.881 38.156 39.000 0.062 0.000 1.012 176 F HN 0.167 nan 8.300 nan 0.000 0.473 205 E N 1.327 121.571 120.200 0.073 0.000 2.290 205 E HA 0.115 4.465 4.350 -0.001 0.000 0.199 205 E C 1.586 178.246 176.600 0.100 0.000 0.912 205 E CA 0.460 56.901 56.400 0.068 0.000 0.924 205 E CB 0.153 29.872 29.700 0.032 0.000 0.901 205 E HN 0.491 nan 8.360 nan 0.000 0.487 206 E N 1.367 121.620 120.200 0.088 0.000 2.152 206 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 206 E C 1.778 178.457 176.600 0.133 0.000 0.983 206 E CA 0.792 57.248 56.400 0.094 0.000 0.818 206 E CB 0.161 29.896 29.700 0.059 0.000 0.758 206 E HN 0.039 nan 8.360 nan 0.000 0.467 207 E N 0.080 120.366 120.200 0.145 0.000 2.119 207 E HA -0.274 4.076 4.350 -0.001 0.000 0.221 207 E C 1.810 178.588 176.600 0.297 0.000 1.062 207 E CA 1.643 58.159 56.400 0.194 0.000 0.894 207 E CB -0.695 29.130 29.700 0.209 0.000 0.785 207 E HN 0.388 nan 8.360 nan 0.000 0.472 208 F N 1.699 121.785 119.950 0.227 0.000 2.095 208 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 208 F C 2.610 178.598 175.800 0.313 0.000 1.104 208 F CA 1.717 59.923 58.000 0.344 0.000 1.232 208 F CB -0.178 38.917 39.000 0.158 0.000 0.987 208 F HN 0.025 nan 8.300 nan 0.000 0.475 209 Q N -0.279 119.713 119.800 0.321 0.000 2.096 209 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 209 Q C 2.244 178.280 176.000 0.060 0.000 0.982 209 Q CA 2.266 58.182 55.803 0.188 0.000 0.850 209 Q CB -0.952 27.880 28.738 0.157 0.000 0.901 209 Q HN 0.414 nan 8.270 nan 0.000 0.422 210 T N 1.338 115.919 114.554 0.045 0.000 2.770 210 T HA 0.007 4.357 4.350 -0.001 0.000 0.263 210 T C 2.059 176.695 174.700 -0.106 0.000 1.039 210 T CA 0.603 62.690 62.100 -0.020 0.000 1.142 210 T CB -0.105 68.760 68.868 -0.006 0.000 0.868 210 T HN 0.152 nan 8.240 nan 0.000 0.435 211 L N 0.766 121.894 121.223 -0.158 0.000 2.156 211 L HA -0.042 4.298 4.340 -0.001 0.000 0.208 211 L C 2.837 179.482 176.870 -0.375 0.000 1.095 211 L CA 0.691 55.289 54.840 -0.403 0.000 0.770 211 L CB -0.557 41.093 42.059 -0.681 0.000 0.914 211 L HN 0.220 nan 8.230 nan 0.000 0.439 212 S N 0.269 115.812 115.700 -0.261 0.000 2.359 212 S HA -0.249 4.220 4.470 -0.001 0.000 0.224 212 S C 2.245 176.855 174.600 0.016 0.000 1.035 212 S CA 1.447 59.614 58.200 -0.054 0.000 1.018 212 S CB -0.354 62.818 63.200 -0.046 0.000 0.876 212 S HN 0.518 nan 8.310 nan 0.000 0.448 213 A N 1.626 124.424 122.820 -0.037 0.000 1.883 213 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 213 A C 2.387 179.930 177.584 -0.069 0.000 1.186 213 A CA 2.003 54.015 52.037 -0.042 0.000 0.624 213 A CB -1.266 17.700 19.000 -0.058 0.000 0.822 213 A HN 0.547 nan 8.150 nan 0.000 0.444 214 A N -1.635 121.091 122.820 -0.158 0.000 1.877 214 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 214 A C 2.041 179.449 177.584 -0.293 0.000 1.186 214 A CA 1.407 53.293 52.037 -0.252 0.000 0.620 214 A CB -0.985 17.791 19.000 -0.373 0.000 0.822 214 A HN 0.757 nan 8.150 nan 0.000 0.443 215 W N -1.148 119.966 121.300 -0.309 0.000 2.358 215 W HA -0.181 4.478 4.660 -0.001 0.000 0.303 215 W C 2.342 178.593 176.519 -0.446 0.000 1.208 215 W CA 1.554 58.651 57.345 -0.413 0.000 1.274 215 W CB -0.424 28.756 29.460 -0.467 0.000 1.138 215 W HN 0.677 nan 8.180 nan 0.000 0.515 216 H N -0.723 118.268 119.070 -0.131 0.000 2.387 216 H HA -0.216 4.340 4.556 -0.001 0.000 0.299 216 H C 2.489 177.728 175.328 -0.149 0.000 1.099 216 H CA 2.260 58.212 56.048 -0.161 0.000 1.315 216 H CB -0.159 29.559 29.762 -0.073 0.000 1.380 216 H HN 0.017 nan 8.280 nan 0.000 0.513 217 S N -0.475 115.231 115.700 0.011 0.000 2.357 217 S HA -0.108 4.362 4.470 -0.001 0.000 0.221 217 S C 2.221 176.734 174.600 -0.145 0.000 1.031 217 S CA 1.217 59.391 58.200 -0.043 0.000 0.982 217 S CB -0.392 62.770 63.200 -0.065 0.000 0.853 217 S HN 0.502 nan 8.310 nan 0.000 0.458 218 I N 1.389 121.835 120.570 -0.207 0.000 2.151 218 I HA -0.206 3.963 4.170 -0.001 0.000 0.243 218 I C 2.325 178.296 176.117 -0.244 0.000 1.080 218 I CA 1.444 62.596 61.300 -0.247 0.000 1.339 218 I CB -0.340 37.463 38.000 -0.328 0.000 1.039 218 I HN 0.339 nan 8.210 nan 0.000 0.409 219 L N -0.337 120.729 121.223 -0.263 0.000 2.141 219 L HA -0.213 4.126 4.340 -0.001 0.000 0.209 219 L C 2.293 179.008 176.870 -0.258 0.000 1.094 219 L CA 1.113 55.753 54.840 -0.333 0.000 0.763 219 L CB -0.679 41.025 42.059 -0.592 0.000 0.908 219 L HN 0.338 nan 8.230 nan 0.000 0.437 220 D N 0.252 120.493 120.400 -0.265 0.000 2.117 220 D HA -0.155 4.485 4.640 -0.001 0.000 0.197 220 D C 1.990 178.212 176.300 -0.129 0.000 0.987 220 D CA 1.552 55.440 54.000 -0.187 0.000 0.829 220 D CB 0.170 40.880 40.800 -0.150 0.000 0.961 220 D HN 0.334 nan 8.370 nan 0.000 0.460 221 G N 1.481 110.195 108.800 -0.143 0.000 2.480 221 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 221 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 221 G C 1.739 176.550 174.900 -0.148 0.000 1.200 221 G CA 0.735 45.754 45.100 -0.136 0.000 0.782 221 G HN 0.168 nan 8.290 nan 0.000 0.554 222 K N 0.586 120.870 120.400 -0.193 0.000 2.034 222 K HA -0.069 4.250 4.320 -0.001 0.000 0.214 222 K C 2.550 179.068 176.600 -0.138 0.000 1.051 222 K CA 0.930 57.102 56.287 -0.192 0.000 0.931 222 K CB -1.089 31.270 32.500 -0.235 0.000 0.715 222 K HN 0.387 nan 8.250 nan 0.000 0.446 223 L N 0.873 122.035 121.223 -0.102 0.000 2.079 223 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 223 L C 2.517 179.347 176.870 -0.066 0.000 1.081 223 L CA 1.136 55.942 54.840 -0.057 0.000 0.752 223 L CB -0.402 41.658 42.059 0.003 0.000 0.896 223 L HN 0.107 nan 8.230 nan 0.000 0.433 224 S N -0.527 115.128 115.700 -0.075 0.000 2.357 224 S HA -0.078 4.392 4.470 -0.001 0.000 0.221 224 S C 2.215 176.762 174.600 -0.089 0.000 1.031 224 S CA 1.007 59.167 58.200 -0.065 0.000 0.982 224 S CB -0.164 63.001 63.200 -0.058 0.000 0.853 224 S HN 0.479 nan 8.310 nan 0.000 0.458 225 A N 1.788 124.542 122.820 -0.110 0.000 1.892 225 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 225 A C 2.110 179.587 177.584 -0.178 0.000 1.188 225 A CA 1.397 53.357 52.037 -0.127 0.000 0.631 225 A CB -0.943 17.979 19.000 -0.129 0.000 0.822 225 A HN 0.477 nan 8.150 nan 0.000 0.447 226 L N -0.697 120.392 121.223 -0.224 0.000 1.989 226 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 226 L C 2.142 178.732 176.870 -0.468 0.000 1.071 226 L CA 2.450 57.041 54.840 -0.414 0.000 0.749 226 L CB -0.543 41.290 42.059 -0.376 0.000 0.890 226 L HN 0.375 nan 8.230 nan 0.000 0.431 227 D N -0.442 119.832 120.400 -0.211 0.000 2.219 227 D HA -0.189 4.451 4.640 -0.001 0.000 0.205 227 D C 2.046 178.333 176.300 -0.021 0.000 0.970 227 D CA 0.752 54.725 54.000 -0.045 0.000 0.851 227 D CB 0.214 41.038 40.800 0.040 0.000 0.943 227 D HN 0.390 nan 8.370 nan 0.000 0.488 228 E N 0.128 120.281 120.200 -0.078 0.000 2.031 228 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 228 E C 1.784 178.342 176.600 -0.070 0.000 0.994 228 E CA 0.818 57.181 56.400 -0.062 0.000 0.800 228 E CB 0.237 29.889 29.700 -0.079 0.000 0.752 228 E HN 0.225 nan 8.360 nan 0.000 0.447 229 E N -0.048 120.074 120.200 -0.130 0.000 2.204 229 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 229 E C 1.954 178.544 176.600 -0.016 0.000 0.989 229 E CA 0.683 57.013 56.400 -0.117 0.000 0.824 229 E CB -0.242 29.359 29.700 -0.165 0.000 0.756 229 E HN 0.422 nan 8.360 nan 0.000 0.477 230 F N 1.748 121.628 119.950 -0.118 0.000 2.113 230 F HA -0.178 4.348 4.527 -0.001 0.000 0.297 230 F C 2.091 177.794 175.800 -0.162 0.000 1.103 230 F CA 0.479 58.393 58.000 -0.143 0.000 1.248 230 F CB 0.051 39.010 39.000 -0.068 0.000 0.999 230 F HN -0.035 nan 8.300 nan 0.000 0.475 231 D N 0.312 120.770 120.400 0.097 0.000 2.123 231 D HA -0.159 4.480 4.640 -0.001 0.000 0.196 231 D C 2.338 178.586 176.300 -0.086 0.000 0.992 231 D CA 1.086 55.091 54.000 0.008 0.000 0.833 231 D CB -0.732 40.082 40.800 0.023 0.000 0.954 231 D HN 0.077 nan 8.370 nan 0.000 0.455 232 V N 1.227 121.085 119.914 -0.093 0.000 2.233 232 V HA -0.247 3.873 4.120 -0.001 0.000 0.247 232 V C 2.772 178.712 176.094 -0.257 0.000 1.050 232 V CA 1.818 64.033 62.300 -0.141 0.000 1.010 232 V CB -0.679 31.076 31.823 -0.113 0.000 0.637 232 V HN 0.109 nan 8.190 nan 0.000 0.444 233 V N 0.009 119.722 119.914 -0.336 0.000 2.490 233 V HA -0.178 3.942 4.120 -0.001 0.000 0.250 233 V C 2.575 178.028 176.094 -1.069 0.000 1.061 233 V CA 1.740 63.641 62.300 -0.666 0.000 1.064 233 V CB -1.711 29.688 31.823 -0.706 0.000 0.670 233 V HN 0.467 nan 8.190 nan 0.000 0.461 234 A N 1.689 124.053 122.820 -0.760 0.000 1.972 234 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 234 A C 2.488 179.866 177.584 -0.344 0.000 1.169 234 A CA 2.432 54.110 52.037 -0.598 0.000 0.635 234 A CB -1.025 17.835 19.000 -0.233 0.000 0.810 234 A HN 0.721 nan 8.150 nan 0.000 0.446 235 T N -1.573 112.811 114.554 -0.283 0.000 2.942 235 T HA -0.108 4.242 4.350 -0.001 0.000 0.265 235 T C 1.822 176.414 174.700 -0.180 0.000 1.062 235 T CA 1.420 63.419 62.100 -0.168 0.000 1.139 235 T CB -0.295 68.500 68.868 -0.121 0.000 0.883 235 T HN 0.593 nan 8.240 nan 0.000 0.468 236 K N -0.205 120.019 120.400 -0.294 0.000 2.103 236 K HA -0.088 4.232 4.320 -0.001 0.000 0.207 236 K C 0.580 177.104 176.600 -0.127 0.000 1.048 236 K CA 0.653 56.793 56.287 -0.245 0.000 0.930 236 K CB -0.107 32.186 32.500 -0.345 0.000 0.716 236 K HN 0.400 nan 8.250 nan 0.000 0.444 237 W N 0.000 121.210 121.300 -0.151 0.000 2.388 237 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 237 W CA 0.000 57.168 57.345 -0.295 0.000 1.226 237 W CB 0.000 29.186 29.460 -0.457 0.000 1.126 237 W HN 0.000 nan 8.180 nan 0.000 0.535