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 3dp1_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.968 176.000 -0.053 0.000 1.003 9 Q CA 0.000 55.720 55.803 -0.139 0.000 1.022 9 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 10 S N -1.118 114.443 115.700 -0.230 0.000 2.663 10 S HA 0.392 4.863 4.470 0.002 0.000 0.247 10 S C -0.276 174.246 174.600 -0.130 0.000 1.074 10 S CA -0.067 58.102 58.200 -0.051 0.000 0.955 10 S CB 0.364 63.543 63.200 -0.036 0.000 0.901 10 S HN 0.259 nan 8.310 nan 0.000 0.505 11 Q N 0.498 120.031 119.800 -0.445 0.000 2.327 11 Q HA 0.552 4.893 4.340 0.002 0.000 0.270 11 Q C -2.024 173.533 176.000 -0.738 0.000 1.022 11 Q CA -0.533 55.007 55.803 -0.439 0.000 0.773 11 Q CB 1.024 29.559 28.738 -0.338 0.000 1.251 11 Q HN 0.338 nan 8.270 nan 0.000 0.457 12 F N 2.586 122.301 119.950 -0.392 0.000 2.520 12 F HA 0.545 5.073 4.527 0.001 0.000 0.322 12 F C -0.472 175.161 175.800 -0.277 0.000 1.103 12 F CA -0.667 57.194 58.000 -0.231 0.000 0.926 12 F CB 0.999 39.941 39.000 -0.096 0.000 1.154 12 F HN 0.414 nan 8.300 nan 0.000 0.453 13 F N 1.492 121.736 119.950 0.490 0.000 2.452 13 F HA 0.384 4.912 4.527 0.002 0.000 0.353 13 F C 1.518 177.369 175.800 0.085 0.000 1.089 13 F CA -0.688 57.408 58.000 0.161 0.000 1.080 13 F CB 0.206 39.244 39.000 0.065 0.000 1.399 13 F HN 0.352 nan 8.300 nan 0.000 0.492 14 I N 1.112 121.808 120.570 0.210 0.000 2.194 14 I HA -0.250 3.921 4.170 0.002 0.000 0.246 14 I C 1.959 178.126 176.117 0.084 0.000 1.093 14 I CA 1.733 63.092 61.300 0.098 0.000 1.355 14 I CB -0.584 37.454 38.000 0.063 0.000 1.046 14 I HN 0.574 nan 8.210 nan 0.000 0.413 15 E N -0.512 119.694 120.200 0.010 0.000 2.160 15 E HA -0.234 4.118 4.350 0.002 0.000 0.195 15 E C 2.068 178.706 176.600 0.063 0.000 0.991 15 E CA 1.756 58.131 56.400 -0.042 0.000 0.810 15 E CB -0.336 29.258 29.700 -0.177 0.000 0.742 15 E HN 0.706 nan 8.360 nan 0.000 0.466 16 H N -0.799 118.458 119.070 0.311 0.000 2.403 16 H HA 0.091 4.648 4.556 0.003 0.000 0.298 16 H C 1.896 177.531 175.328 0.511 0.000 1.059 16 H CA 0.996 57.343 56.048 0.498 0.000 1.363 16 H CB 0.047 30.081 29.762 0.454 0.000 1.410 16 H HN 0.082 nan 8.280 nan 0.000 0.528 17 I N 0.607 121.429 120.570 0.420 0.000 2.286 17 I HA -0.243 3.928 4.170 0.002 0.000 0.248 17 I C 1.803 178.052 176.117 0.220 0.000 1.115 17 I CA 1.053 62.526 61.300 0.288 0.000 1.392 17 I CB -0.172 37.864 38.000 0.060 0.000 1.065 17 I HN 0.238 nan 8.210 nan 0.000 0.418 18 L N -0.007 121.319 121.223 0.171 0.000 2.191 18 L HA -0.221 4.120 4.340 0.002 0.000 0.212 18 L C 2.356 179.277 176.870 0.085 0.000 1.103 18 L CA 1.328 56.232 54.840 0.107 0.000 0.769 18 L CB -0.385 41.723 42.059 0.082 0.000 0.908 18 L HN 0.335 nan 8.230 nan 0.000 0.438 19 Q N -0.948 118.935 119.800 0.139 0.000 2.424 19 Q HA -0.010 4.331 4.340 0.002 0.000 0.204 19 Q C 1.690 177.624 176.000 -0.110 0.000 0.933 19 Q CA 0.514 56.338 55.803 0.036 0.000 0.929 19 Q CB 0.539 29.338 28.738 0.100 0.000 1.037 19 Q HN 0.450 nan 8.270 nan 0.000 0.511 20 I N -0.360 120.175 120.570 -0.058 0.000 3.194 20 I HA 0.075 4.246 4.170 0.002 0.000 0.271 20 I C 0.845 176.782 176.117 -0.300 0.000 1.150 20 I CA 0.551 61.665 61.300 -0.310 0.000 1.440 20 I CB -0.232 37.582 38.000 -0.310 0.000 1.276 20 I HN 0.081 nan 8.210 nan 0.000 0.457 21 L N 3.209 124.399 121.223 -0.056 0.000 2.375 21 L HA 0.213 4.554 4.340 0.002 0.000 0.271 21 L C -1.166 175.714 176.870 0.017 0.000 1.107 21 L CA -1.148 53.702 54.840 0.016 0.000 0.806 21 L CB 0.808 42.944 42.059 0.127 0.000 1.146 21 L HN -0.048 nan 8.230 nan 0.000 0.447 22 P HA -0.030 nan 4.420 nan 0.000 0.235 22 P C 0.089 177.354 177.300 -0.058 0.000 1.177 22 P CA 0.362 63.416 63.100 -0.077 0.000 0.785 22 P CB 0.152 31.755 31.700 -0.163 0.000 0.885 23 H N 0.872 119.917 119.070 -0.043 0.000 3.064 23 H HA 0.193 4.749 4.556 0.002 0.000 0.329 23 H C 1.081 176.403 175.328 -0.009 0.000 1.020 23 H CA 0.926 56.958 56.048 -0.027 0.000 1.402 23 H CB 0.253 30.000 29.762 -0.026 0.000 1.379 23 H HN -0.042 nan 8.280 nan 0.000 0.594 24 R N 1.156 121.713 120.500 0.095 0.000 2.885 24 R HA 0.187 4.529 4.340 0.002 0.000 0.260 24 R C -0.927 175.439 176.300 0.109 0.000 1.107 24 R CA -1.286 54.871 56.100 0.095 0.000 0.978 24 R CB 0.811 31.151 30.300 0.066 0.000 1.227 24 R HN 0.625 nan 8.270 nan 0.000 0.473 25 Y N 3.831 124.140 120.300 0.015 0.000 2.712 25 Y HA 0.062 4.614 4.550 0.003 0.000 0.333 25 Y C -1.169 174.729 175.900 -0.004 0.000 1.225 25 Y CA -0.497 57.608 58.100 0.008 0.000 1.499 25 Y CB 0.563 39.026 38.460 0.004 0.000 1.288 25 Y HN 0.286 nan 8.280 nan 0.000 0.575 26 P HA 0.168 nan 4.420 nan 0.000 0.240 26 P C -0.529 176.550 177.300 -0.368 0.000 1.854 26 P CA 0.125 62.670 63.100 -0.924 0.000 1.081 26 P CB 0.328 31.339 31.700 -1.147 0.000 1.646 27 M N -0.182 119.325 119.600 -0.156 0.000 2.414 27 M HA 0.192 4.674 4.480 0.002 0.000 0.357 27 M C -0.067 176.258 176.300 0.043 0.000 1.059 27 M CA -0.508 54.765 55.300 -0.045 0.000 0.959 27 M CB 0.586 33.190 32.600 0.005 0.000 1.522 27 M HN 0.010 nan 8.290 nan 0.000 0.551 28 L N 2.284 123.526 121.223 0.033 0.000 2.302 28 L HA 0.361 4.702 4.340 0.002 0.000 0.285 28 L C -0.116 176.755 176.870 0.002 0.000 1.090 28 L CA 0.364 55.225 54.840 0.036 0.000 0.866 28 L CB -0.003 42.101 42.059 0.075 0.000 1.244 28 L HN 0.228 nan 8.230 nan 0.000 0.435 29 L N 5.888 127.088 121.223 -0.040 0.000 3.034 29 L HA 0.386 4.727 4.340 0.002 0.000 0.245 29 L C -0.594 176.299 176.870 0.038 0.000 1.295 29 L CA -0.269 54.588 54.840 0.030 0.000 1.068 29 L CB 0.130 42.238 42.059 0.082 0.000 1.426 29 L HN 0.300 nan 8.230 nan 0.000 0.531 30 V N -0.828 119.070 119.914 -0.026 0.000 2.488 30 V HA 0.218 4.339 4.120 0.002 0.000 0.293 30 V C -0.088 175.945 176.094 -0.102 0.000 1.027 30 V CA -0.450 61.823 62.300 -0.044 0.000 0.862 30 V CB 2.110 33.836 31.823 -0.161 0.000 1.008 30 V HN 0.139 nan 8.190 nan 0.000 0.428 31 D N 2.811 123.109 120.400 -0.169 0.000 2.240 31 D HA 0.129 4.770 4.640 0.002 0.000 0.206 31 D C 0.881 176.997 176.300 -0.307 0.000 0.963 31 D CA 0.730 54.599 54.000 -0.218 0.000 0.863 31 D CB 0.850 41.513 40.800 -0.230 0.000 0.973 31 D HN 0.462 nan 8.370 nan 0.000 0.501 32 R N 0.031 120.217 120.500 -0.523 0.000 2.629 32 R HA 0.309 4.650 4.340 0.002 0.000 0.266 32 R C -1.867 174.180 176.300 -0.421 0.000 1.051 32 R CA -0.551 55.264 56.100 -0.475 0.000 0.895 32 R CB 1.562 31.523 30.300 -0.565 0.000 1.246 32 R HN -0.232 nan 8.270 nan 0.000 0.459 33 I N 3.764 124.151 120.570 -0.304 0.000 2.355 33 I HA 0.170 4.341 4.170 0.002 0.000 0.288 33 I C 1.433 177.480 176.117 -0.118 0.000 0.999 33 I CA -0.355 60.822 61.300 -0.206 0.000 1.163 33 I CB 1.353 39.231 38.000 -0.203 0.000 1.316 33 I HN 0.890 nan 8.210 nan 0.000 0.454 34 T N 1.857 116.386 114.554 -0.043 0.000 3.035 34 T HA 0.106 4.458 4.350 0.002 0.000 0.259 34 T C 0.439 175.132 174.700 -0.013 0.000 1.078 34 T CA 0.234 62.323 62.100 -0.019 0.000 1.132 34 T CB 0.270 69.164 68.868 0.044 0.000 0.900 34 T HN 0.717 nan 8.240 nan 0.000 0.480 35 E N -0.305 119.903 120.200 0.012 0.000 2.378 35 E HA 0.582 4.933 4.350 0.002 0.000 0.283 35 E C -2.114 174.536 176.600 0.084 0.000 0.979 35 E CA -1.218 55.208 56.400 0.043 0.000 0.795 35 E CB 1.541 31.259 29.700 0.030 0.000 1.221 35 E HN 0.151 nan 8.360 nan 0.000 0.428 36 L N 1.657 122.959 121.223 0.131 0.000 2.464 36 L HA 0.368 4.709 4.340 0.002 0.000 0.266 36 L C -1.672 175.283 176.870 0.141 0.000 0.965 36 L CA -0.087 54.852 54.840 0.165 0.000 0.833 36 L CB 2.094 44.326 42.059 0.289 0.000 1.296 36 L HN 0.602 nan 8.230 nan 0.000 0.405 37 Q N 4.923 124.795 119.800 0.119 0.000 2.363 37 Q HA 0.575 4.916 4.340 0.002 0.000 0.265 37 Q C -0.241 175.822 176.000 0.105 0.000 1.032 37 Q CA -0.725 55.139 55.803 0.101 0.000 0.746 37 Q CB 1.918 30.707 28.738 0.085 0.000 1.237 37 Q HN 0.866 nan 8.270 nan 0.000 0.475 38 A N 3.494 126.374 122.820 0.101 0.000 2.591 38 A HA -0.096 4.225 4.320 0.002 0.000 0.244 38 A C 0.891 178.543 177.584 0.113 0.000 1.031 38 A CA 0.483 52.576 52.037 0.094 0.000 0.767 38 A CB -0.181 18.862 19.000 0.072 0.000 0.942 38 A HN 0.963 nan 8.150 nan 0.000 0.514 39 N N 0.697 119.495 118.700 0.164 0.000 2.900 39 N HA -0.227 4.515 4.740 0.002 0.000 0.240 39 N C 0.828 176.442 175.510 0.173 0.000 0.953 39 N CA 2.061 55.242 53.050 0.220 0.000 0.950 39 N CB -0.741 37.838 38.487 0.154 0.000 1.102 39 N HN 0.897 nan 8.380 nan 0.000 0.593 40 Q N 0.026 119.912 119.800 0.142 0.000 2.618 40 Q HA 0.208 4.550 4.340 0.002 0.000 0.209 40 Q C 0.267 176.339 176.000 0.120 0.000 0.797 40 Q CA 0.561 56.434 55.803 0.118 0.000 0.888 40 Q CB 0.795 29.587 28.738 0.091 0.000 1.244 40 Q HN 0.447 nan 8.270 nan 0.000 0.626 41 K N -0.646 119.822 120.400 0.114 0.000 2.578 41 K HA 0.569 4.890 4.320 0.002 0.000 0.287 41 K C -1.715 174.946 176.600 0.100 0.000 1.010 41 K CA -0.765 55.587 56.287 0.110 0.000 0.889 41 K CB 1.624 34.187 32.500 0.105 0.000 1.514 41 K HN 0.126 nan 8.250 nan 0.000 0.424 42 I N 1.421 122.043 120.570 0.087 0.000 2.656 42 I HA 0.431 4.602 4.170 0.002 0.000 0.292 42 I C -1.815 174.305 176.117 0.005 0.000 1.144 42 I CA -1.027 60.309 61.300 0.059 0.000 1.038 42 I CB 2.298 40.337 38.000 0.064 0.000 1.244 42 I HN 0.507 nan 8.210 nan 0.000 0.420 43 V N 7.053 126.941 119.914 -0.042 0.000 2.444 43 V HA 0.933 5.054 4.120 0.002 0.000 0.294 43 V C -0.008 176.035 176.094 -0.086 0.000 1.022 43 V CA -0.161 62.038 62.300 -0.167 0.000 0.850 43 V CB 1.020 32.712 31.823 -0.218 0.000 0.992 43 V HN 0.883 nan 8.190 nan 0.000 0.426 44 A N 4.527 127.323 122.820 -0.040 0.000 2.533 44 A HA 1.080 5.401 4.320 0.002 0.000 0.293 44 A C -1.539 176.143 177.584 0.163 0.000 1.228 44 A CA -0.607 51.447 52.037 0.028 0.000 0.689 44 A CB 2.220 21.197 19.000 -0.038 0.000 1.303 44 A HN 1.608 nan 8.150 nan 0.000 0.444 45 Y N -1.458 118.841 120.300 -0.002 0.000 2.641 45 Y HA 0.754 5.305 4.550 0.002 0.000 0.333 45 Y C -1.202 174.676 175.900 -0.037 0.000 1.174 45 Y CA -0.919 57.115 58.100 -0.111 0.000 1.057 45 Y CB 1.236 39.602 38.460 -0.156 0.000 1.322 45 Y HN 0.753 nan 8.280 nan 0.000 0.457 46 K N 2.853 123.269 120.400 0.026 0.000 2.471 46 K HA 0.421 4.742 4.320 0.002 0.000 0.252 46 K C -1.478 175.143 176.600 0.037 0.000 0.938 46 K CA -0.745 55.545 56.287 0.005 0.000 0.796 46 K CB 1.205 33.738 32.500 0.055 0.000 1.161 46 K HN 0.877 nan 8.250 nan 0.000 0.425 47 N N 3.355 122.110 118.700 0.092 0.000 2.508 47 N HA 0.181 4.922 4.740 0.002 0.000 0.264 47 N C -0.407 175.082 175.510 -0.035 0.000 1.216 47 N CA -0.006 53.085 53.050 0.069 0.000 0.943 47 N CB 0.556 39.113 38.487 0.117 0.000 1.113 47 N HN 0.454 nan 8.380 nan 0.000 0.447 48 I N 0.988 121.523 120.570 -0.059 0.000 2.362 48 I HA 0.252 4.423 4.170 0.002 0.000 0.289 48 I C 0.717 176.880 176.117 0.077 0.000 0.994 48 I CA -0.305 60.966 61.300 -0.048 0.000 1.158 48 I CB 0.792 38.714 38.000 -0.130 0.000 1.315 48 I HN 0.292 nan 8.210 nan 0.000 0.451 49 T N 4.497 119.164 114.554 0.189 0.000 2.906 49 T HA 0.358 4.709 4.350 0.002 0.000 0.295 49 T C 0.605 175.438 174.700 0.222 0.000 1.061 49 T CA -0.405 61.795 62.100 0.167 0.000 1.000 49 T CB 1.044 70.002 68.868 0.150 0.000 1.103 49 T HN 0.357 nan 8.240 nan 0.000 0.486 50 F N 3.555 123.487 119.950 -0.031 0.000 2.269 50 F HA 0.107 4.634 4.527 0.001 0.000 0.301 50 F C 1.605 177.515 175.800 0.183 0.000 1.082 50 F CA 1.137 59.081 58.000 -0.092 0.000 1.360 50 F CB -0.038 38.891 39.000 -0.119 0.000 1.041 50 F HN 0.586 nan 8.300 nan 0.000 0.512 51 N N 1.875 120.686 118.700 0.185 0.000 2.715 51 N HA -0.028 4.713 4.740 0.002 0.000 0.254 51 N C -1.176 174.409 175.510 0.125 0.000 1.306 51 N CA 0.264 53.393 53.050 0.131 0.000 0.956 51 N CB -0.605 37.976 38.487 0.156 0.000 1.296 51 N HN 0.414 nan 8.380 nan 0.000 0.512 52 E N -1.018 119.267 120.200 0.142 0.000 2.222 52 E HA 0.051 4.402 4.350 0.002 0.000 0.267 52 E C -0.097 176.494 176.600 -0.015 0.000 0.884 52 E CA -0.611 55.854 56.400 0.108 0.000 0.764 52 E CB 1.585 31.352 29.700 0.111 0.000 1.169 52 E HN 0.128 nan 8.360 nan 0.000 0.413 53 D N 1.880 122.265 120.400 -0.026 0.000 2.158 53 D HA -0.180 4.461 4.640 0.002 0.000 0.197 53 D C 1.824 178.031 176.300 -0.154 0.000 0.995 53 D CA 1.772 55.736 54.000 -0.060 0.000 0.846 53 D CB 0.190 40.983 40.800 -0.011 0.000 0.941 53 D HN 0.344 nan 8.370 nan 0.000 0.456 54 V N -1.541 118.201 119.914 -0.287 0.000 2.453 54 V HA -0.238 3.883 4.120 0.002 0.000 0.252 54 V C 2.153 178.033 176.094 -0.357 0.000 1.068 54 V CA 1.545 63.608 62.300 -0.395 0.000 1.070 54 V CB -1.457 30.004 31.823 -0.603 0.000 0.664 54 V HN 0.161 nan 8.190 nan 0.000 0.461 55 F N 0.991 120.849 119.950 -0.154 0.000 2.546 55 F HA 0.023 4.551 4.527 0.001 0.000 0.298 55 F C 2.447 178.163 175.800 -0.139 0.000 1.120 55 F CA 1.031 58.934 58.000 -0.161 0.000 1.456 55 F CB -0.506 38.304 39.000 -0.317 0.000 1.088 55 F HN 0.202 nan 8.300 nan 0.000 0.572 56 N N 0.248 118.948 118.700 0.001 0.000 2.223 56 N HA -0.093 4.648 4.740 0.002 0.000 0.185 56 N C 2.017 177.549 175.510 0.036 0.000 1.016 56 N CA 1.437 54.500 53.050 0.023 0.000 0.863 56 N CB -0.369 38.118 38.487 0.000 0.000 0.983 56 N HN 0.340 nan 8.380 nan 0.000 0.429 57 G N -2.096 106.697 108.800 -0.012 0.000 3.192 57 G HA2 -0.025 3.936 3.960 0.002 0.000 0.239 57 G HA3 -0.025 3.936 3.960 0.002 0.000 0.239 57 G C 0.049 174.874 174.900 -0.124 0.000 1.084 57 G CA -0.064 45.018 45.100 -0.029 0.000 0.784 57 G HN 0.281 nan 8.290 nan 0.000 0.540 58 H N -0.252 118.647 119.070 -0.284 0.000 2.488 58 H HA 0.455 5.012 4.556 0.001 0.000 0.237 58 H C -1.480 173.708 175.328 -0.233 0.000 1.395 58 H CA -0.453 55.175 56.048 -0.700 0.000 1.491 58 H CB -0.006 29.347 29.762 -0.681 0.000 1.567 58 H HN 0.024 nan 8.280 nan 0.000 0.508 59 F N 1.797 121.794 119.950 0.077 0.000 2.598 59 F HA 0.419 4.948 4.527 0.002 0.000 0.327 59 F C -1.959 173.889 175.800 0.080 0.000 1.057 59 F CA -2.533 55.465 58.000 -0.003 0.000 0.957 59 F CB 1.179 40.114 39.000 -0.108 0.000 1.278 59 F HN 0.287 nan 8.300 nan 0.000 0.484 60 P HA 0.057 nan 4.420 nan 0.000 0.263 60 P C -0.255 177.146 177.300 0.168 0.000 1.195 60 P CA 0.723 63.936 63.100 0.189 0.000 0.762 60 P CB 0.204 31.988 31.700 0.142 0.000 0.799 61 N N 0.183 118.980 118.700 0.161 0.000 2.815 61 N HA -0.222 4.519 4.740 0.002 0.000 0.247 61 N C 0.083 175.658 175.510 0.109 0.000 1.030 61 N CA 1.283 54.400 53.050 0.111 0.000 0.881 61 N CB -0.905 37.621 38.487 0.065 0.000 1.134 61 N HN 0.391 nan 8.380 nan 0.000 0.582 62 K N 0.240 120.741 120.400 0.169 0.000 3.088 62 K HA 0.248 4.569 4.320 0.002 0.000 0.193 62 K C -2.803 173.950 176.600 0.254 0.000 1.176 62 K CA -1.376 55.011 56.287 0.166 0.000 0.907 62 K CB 0.958 33.529 32.500 0.118 0.000 1.139 62 K HN -0.090 nan 8.250 nan 0.000 0.597 63 P HA 0.160 nan 4.420 nan 0.000 0.270 63 P C -0.536 176.941 177.300 0.294 0.000 1.242 63 P CA 0.098 63.344 63.100 0.243 0.000 0.768 63 P CB 0.518 32.185 31.700 -0.055 0.000 0.820 64 I N 4.611 125.503 120.570 0.535 0.000 2.468 64 I HA 0.206 4.377 4.170 0.002 0.000 0.285 64 I C 0.201 176.697 176.117 0.631 0.000 1.039 64 I CA -1.139 60.472 61.300 0.519 0.000 1.074 64 I CB 1.459 39.715 38.000 0.426 0.000 1.228 64 I HN 0.161 nan 8.210 nan 0.000 0.436 65 F N 9.020 129.229 119.950 0.433 0.000 2.590 65 F HA 0.164 4.692 4.527 0.001 0.000 0.389 65 F C -1.862 173.894 175.800 -0.073 0.000 1.049 65 F CA -1.452 56.635 58.000 0.145 0.000 1.199 65 F CB 0.275 39.370 39.000 0.159 0.000 1.058 65 F HN 0.245 nan 8.300 nan 0.000 0.556 66 P HA 0.021 nan 4.420 nan 0.000 0.261 66 P C 0.692 177.682 177.300 -0.516 0.000 1.183 66 P CA 0.633 63.222 63.100 -0.851 0.000 0.761 66 P CB 0.703 31.763 31.700 -1.067 0.000 0.785 67 G N 3.008 111.542 108.800 -0.443 0.000 2.469 67 G HA2 -0.270 3.691 3.960 0.002 0.000 0.219 67 G HA3 -0.270 3.691 3.960 0.002 0.000 0.219 67 G C 1.360 176.192 174.900 -0.113 0.000 1.150 67 G CA 1.138 45.904 45.100 -0.556 0.000 0.763 67 G HN 0.496 nan 8.290 nan 0.000 0.561 68 V N -0.925 118.893 119.914 -0.160 0.000 2.594 68 V HA 0.016 4.137 4.120 0.002 0.000 0.253 68 V C 2.585 178.626 176.094 -0.089 0.000 1.069 68 V CA 1.421 63.694 62.300 -0.045 0.000 1.082 68 V CB -0.469 31.294 31.823 -0.100 0.000 0.680 68 V HN 0.338 nan 8.190 nan 0.000 0.469 69 L N -0.659 120.423 121.223 -0.235 0.000 2.313 69 L HA 0.079 4.420 4.340 0.002 0.000 0.214 69 L C 2.542 179.463 176.870 0.084 0.000 1.119 69 L CA 1.138 55.844 54.840 -0.224 0.000 0.809 69 L CB -0.351 41.324 42.059 -0.639 0.000 0.933 69 L HN 0.290 nan 8.230 nan 0.000 0.449 70 I N -0.821 119.877 120.570 0.214 0.000 2.252 70 I HA -0.225 3.946 4.170 0.002 0.000 0.245 70 I C 2.433 178.720 176.117 0.283 0.000 1.102 70 I CA 0.909 62.469 61.300 0.433 0.000 1.385 70 I CB -0.232 38.045 38.000 0.461 0.000 1.064 70 I HN -0.011 nan 8.210 nan 0.000 0.414 71 V N 0.917 120.939 119.914 0.180 0.000 2.407 71 V HA -0.272 3.849 4.120 0.002 0.000 0.248 71 V C 2.520 178.551 176.094 -0.105 0.000 1.055 71 V CA 2.125 64.451 62.300 0.042 0.000 1.049 71 V CB -0.632 31.218 31.823 0.046 0.000 0.662 71 V HN 0.444 nan 8.190 nan 0.000 0.455 72 E N 1.137 121.280 120.200 -0.095 0.000 2.072 72 E HA -0.106 4.245 4.350 0.002 0.000 0.191 72 E C 2.210 178.652 176.600 -0.264 0.000 0.985 72 E CA 1.632 57.923 56.400 -0.181 0.000 0.801 72 E CB -0.784 28.844 29.700 -0.120 0.000 0.750 72 E HN 0.443 nan 8.360 nan 0.000 0.452 73 G N 0.306 108.982 108.800 -0.207 0.000 2.422 73 G HA2 -0.248 3.714 3.960 0.002 0.000 0.218 73 G HA3 -0.248 3.714 3.960 0.002 0.000 0.218 73 G C 1.620 175.882 174.900 -1.064 0.000 1.146 73 G CA 1.060 45.828 45.100 -0.554 0.000 0.769 73 G HN 0.268 nan 8.290 nan 0.000 0.547 74 M N 0.740 119.953 119.600 -0.646 0.000 2.175 74 M HA 0.046 4.527 4.480 0.002 0.000 0.264 74 M C 3.044 179.127 176.300 -0.362 0.000 1.063 74 M CA 1.285 56.329 55.300 -0.427 0.000 1.119 74 M CB -0.198 32.349 32.600 -0.087 0.000 1.377 74 M HN 0.303 nan 8.290 nan 0.000 0.415 75 A N 0.055 122.600 122.820 -0.457 0.000 1.902 75 A HA -0.208 4.113 4.320 0.002 0.000 0.217 75 A C 2.002 179.426 177.584 -0.267 0.000 1.181 75 A CA 1.574 53.193 52.037 -0.697 0.000 0.623 75 A CB -0.697 17.531 19.000 -1.287 0.000 0.818 75 A HN 0.526 nan 8.150 nan 0.000 0.443 76 Q N -0.291 119.316 119.800 -0.322 0.000 2.084 76 Q HA -0.133 4.208 4.340 0.002 0.000 0.202 76 Q C 2.489 178.398 176.000 -0.151 0.000 0.978 76 Q CA 1.855 57.503 55.803 -0.258 0.000 0.844 76 Q CB -0.185 28.292 28.738 -0.434 0.000 0.898 76 Q HN 0.671 nan 8.270 nan 0.000 0.426 77 S N 0.119 115.665 115.700 -0.256 0.000 2.368 77 S HA -0.146 4.325 4.470 0.002 0.000 0.225 77 S C 1.896 176.497 174.600 0.002 0.000 1.030 77 S CA 1.109 59.216 58.200 -0.155 0.000 0.999 77 S CB -0.624 62.448 63.200 -0.214 0.000 0.844 77 S HN 0.642 nan 8.310 nan 0.000 0.459 78 G N 1.355 110.174 108.800 0.032 0.000 2.421 78 G HA2 -0.080 3.881 3.960 0.002 0.000 0.216 78 G HA3 -0.080 3.881 3.960 0.002 0.000 0.216 78 G C 1.468 176.424 174.900 0.092 0.000 1.171 78 G CA 0.945 46.117 45.100 0.121 0.000 0.775 78 G HN 0.565 nan 8.290 nan 0.000 0.543 79 G N 0.256 109.155 108.800 0.166 0.000 2.442 79 G HA2 -0.215 3.746 3.960 0.002 0.000 0.219 79 G HA3 -0.215 3.746 3.960 0.002 0.000 0.219 79 G C 1.631 176.538 174.900 0.012 0.000 1.141 79 G CA 0.923 46.052 45.100 0.049 0.000 0.763 79 G HN 0.367 nan 8.290 nan 0.000 0.554 80 F N 0.743 120.641 119.950 -0.087 0.000 2.186 80 F HA 0.068 4.596 4.527 0.002 0.000 0.299 80 F C 2.227 177.968 175.800 -0.099 0.000 1.090 80 F CA 0.989 58.934 58.000 -0.091 0.000 1.307 80 F CB -0.155 38.761 39.000 -0.140 0.000 1.019 80 F HN 0.120 nan 8.300 nan 0.000 0.489 81 L N 0.908 122.217 121.223 0.143 0.000 1.994 81 L HA -0.031 4.310 4.340 0.002 0.000 0.208 81 L C 2.488 179.213 176.870 -0.242 0.000 1.071 81 L CA 2.251 57.107 54.840 0.027 0.000 0.745 81 L CB -1.603 40.483 42.059 0.044 0.000 0.892 81 L HN 0.123 nan 8.230 nan 0.000 0.431 82 A N -0.663 121.862 122.820 -0.492 0.000 1.859 82 A HA -0.311 4.010 4.320 0.002 0.000 0.217 82 A C 2.338 179.436 177.584 -0.809 0.000 1.198 82 A CA 2.188 53.479 52.037 -1.243 0.000 0.629 82 A CB -1.482 16.600 19.000 -1.529 0.000 0.830 82 A HN 0.580 nan 8.150 nan 0.000 0.446 83 F N 1.902 121.529 119.950 -0.538 0.000 2.065 83 F HA -0.258 4.271 4.527 0.003 0.000 0.298 83 F C 2.780 178.446 175.800 -0.223 0.000 1.112 83 F CA 2.829 60.665 58.000 -0.274 0.000 1.212 83 F CB -0.662 38.191 39.000 -0.245 0.000 0.975 83 F HN 0.361 nan 8.300 nan 0.000 0.476 84 T N -2.878 111.523 114.554 -0.255 0.000 2.915 84 T HA -0.127 4.225 4.350 0.002 0.000 0.269 84 T C 2.093 176.673 174.700 -0.200 0.000 1.071 84 T CA 1.331 63.283 62.100 -0.246 0.000 1.132 84 T CB -0.755 67.948 68.868 -0.275 0.000 0.878 84 T HN 0.265 nan 8.240 nan 0.000 0.479 85 S N 1.352 116.920 115.700 -0.220 0.000 2.368 85 S HA 0.076 4.548 4.470 0.002 0.000 0.224 85 S C 1.860 176.343 174.600 -0.195 0.000 1.029 85 S CA 0.632 58.766 58.200 -0.110 0.000 0.988 85 S CB -0.365 62.846 63.200 0.019 0.000 0.838 85 S HN 0.229 nan 8.310 nan 0.000 0.462 86 L N -0.366 120.606 121.223 -0.419 0.000 2.072 86 L HA 0.079 4.421 4.340 0.002 0.000 0.205 86 L C 1.408 177.713 176.870 -0.942 0.000 1.079 86 L CA 1.477 55.843 54.840 -0.789 0.000 0.752 86 L CB -0.985 40.257 42.059 -1.362 0.000 0.906 86 L HN 0.525 nan 8.230 nan 0.000 0.436 87 W N -1.202 119.816 121.300 -0.470 0.000 2.324 87 W HA 0.459 5.120 4.660 0.002 0.000 0.316 87 W C 1.071 177.430 176.519 -0.267 0.000 0.927 87 W CA 0.469 57.577 57.345 -0.395 0.000 1.438 87 W CB -0.336 28.785 29.460 -0.565 0.000 1.085 87 W HN 0.207 nan 8.180 nan 0.000 0.532 88 G N 2.121 110.881 108.800 -0.066 0.000 2.645 88 G HA2 -0.346 3.615 3.960 0.002 0.000 0.246 88 G HA3 -0.346 3.615 3.960 0.002 0.000 0.246 88 G C -0.811 174.193 174.900 0.174 0.000 1.322 88 G CA -0.322 44.824 45.100 0.076 0.000 0.898 88 G HN 0.095 nan 8.290 nan 0.000 0.573 89 F N 2.768 122.807 119.950 0.148 0.000 2.600 89 F HA 0.490 5.018 4.527 0.001 0.000 0.345 89 F C 0.308 176.225 175.800 0.194 0.000 1.271 89 F CA -0.223 57.898 58.000 0.201 0.000 1.138 89 F CB 0.255 39.442 39.000 0.311 0.000 1.449 89 F HN 0.348 nan 8.300 nan 0.000 0.645 90 D N 7.831 128.168 120.400 -0.105 0.000 2.375 90 D HA 0.253 4.894 4.640 0.002 0.000 0.259 90 D C -2.146 174.036 176.300 -0.197 0.000 1.235 90 D CA -1.854 52.076 54.000 -0.117 0.000 0.924 90 D CB 1.887 42.709 40.800 0.036 0.000 1.143 90 D HN 0.185 nan 8.370 nan 0.000 0.529 91 P HA -0.143 nan 4.420 nan 0.000 0.215 91 P C 1.211 178.388 177.300 -0.206 0.000 1.153 91 P CA 0.956 63.859 63.100 -0.329 0.000 0.853 91 P CB 0.481 32.012 31.700 -0.282 0.000 0.788 92 E N -0.096 120.014 120.200 -0.150 0.000 2.058 92 E HA -0.182 4.169 4.350 0.002 0.000 0.194 92 E C 1.876 178.388 176.600 -0.147 0.000 0.997 92 E CA 1.240 57.566 56.400 -0.123 0.000 0.801 92 E CB -0.603 29.044 29.700 -0.088 0.000 0.746 92 E HN 0.146 nan 8.360 nan 0.000 0.450 93 I N 0.886 121.367 120.570 -0.150 0.000 2.546 93 I HA -0.161 4.010 4.170 0.002 0.000 0.255 93 I C 2.546 178.553 176.117 -0.183 0.000 1.163 93 I CA 0.651 61.812 61.300 -0.232 0.000 1.457 93 I CB -0.297 37.461 38.000 -0.403 0.000 1.092 93 I HN 0.225 nan 8.210 nan 0.000 0.434 94 A N 1.177 123.903 122.820 -0.156 0.000 1.940 94 A HA -0.230 4.092 4.320 0.002 0.000 0.219 94 A C 2.225 179.592 177.584 -0.361 0.000 1.176 94 A CA 1.592 53.322 52.037 -0.512 0.000 0.631 94 A CB -0.433 18.126 19.000 -0.736 0.000 0.814 94 A HN 0.342 nan 8.150 nan 0.000 0.446 95 K N -0.479 119.770 120.400 -0.252 0.000 2.442 95 K HA -0.070 4.251 4.320 0.002 0.000 0.198 95 K C 1.452 177.946 176.600 -0.176 0.000 1.042 95 K CA 1.444 57.614 56.287 -0.195 0.000 0.958 95 K CB -0.184 32.227 32.500 -0.149 0.000 0.766 95 K HN 0.721 nan 8.250 nan 0.000 0.474 96 T N -1.853 112.586 114.554 -0.192 0.000 3.092 96 T HA 0.180 4.532 4.350 0.002 0.000 0.258 96 T C 0.306 174.900 174.700 -0.176 0.000 1.031 96 T CA -0.465 61.532 62.100 -0.171 0.000 0.925 96 T CB 0.305 69.067 68.868 -0.176 0.000 1.036 96 T HN -0.211 nan 8.240 nan 0.000 0.544 97 K N 1.690 121.976 120.400 -0.191 0.000 2.340 97 K HA 0.749 5.070 4.320 0.002 0.000 0.244 97 K C -0.539 175.958 176.600 -0.171 0.000 0.973 97 K CA -0.999 55.199 56.287 -0.149 0.000 0.828 97 K CB 2.675 35.138 32.500 -0.063 0.000 1.226 97 K HN 0.510 nan 8.250 nan 0.000 0.437 98 I N -2.238 118.227 120.570 -0.175 0.000 2.827 98 I HA 0.479 4.650 4.170 0.002 0.000 0.298 98 I C -1.332 174.623 176.117 -0.271 0.000 1.235 98 I CA -1.050 60.094 61.300 -0.261 0.000 1.021 98 I CB 2.436 40.196 38.000 -0.400 0.000 1.259 98 I HN 0.223 nan 8.210 nan 0.000 0.427 99 V N 6.674 126.446 119.914 -0.237 0.000 2.380 99 V HA 0.569 4.690 4.120 0.002 0.000 0.286 99 V C -1.522 174.482 176.094 -0.151 0.000 1.015 99 V CA -0.122 62.060 62.300 -0.196 0.000 0.834 99 V CB 1.036 32.740 31.823 -0.198 0.000 1.009 99 V HN 0.677 nan 8.190 nan 0.000 0.428 100 Y N 5.029 125.260 120.300 -0.115 0.000 2.310 100 Y HA 0.691 5.242 4.550 0.002 0.000 0.326 100 Y C -0.220 175.583 175.900 -0.163 0.000 1.151 100 Y CA -2.181 55.886 58.100 -0.054 0.000 1.195 100 Y CB 0.414 38.873 38.460 -0.001 0.000 1.210 100 Y HN 0.551 nan 8.280 nan 0.000 0.483 101 F N 2.536 122.607 119.950 0.203 0.000 2.424 101 F HA 0.287 4.815 4.527 0.002 0.000 0.356 101 F C 1.119 176.971 175.800 0.086 0.000 1.110 101 F CA -0.191 57.883 58.000 0.124 0.000 1.161 101 F CB 1.214 40.265 39.000 0.085 0.000 1.115 101 F HN 0.580 nan 8.300 nan 0.000 0.507 102 M N 0.927 120.624 119.600 0.161 0.000 2.325 102 M HA 0.055 4.536 4.480 0.002 0.000 0.265 102 M C 0.510 176.876 176.300 0.109 0.000 1.094 102 M CA 0.808 56.159 55.300 0.086 0.000 1.161 102 M CB 0.063 32.682 32.600 0.031 0.000 1.358 102 M HN 0.633 nan 8.290 nan 0.000 0.446 103 T N -1.462 113.183 114.554 0.153 0.000 2.864 103 T HA 0.740 5.091 4.350 0.002 0.000 0.299 103 T C -0.773 174.012 174.700 0.141 0.000 1.166 103 T CA -0.870 61.303 62.100 0.121 0.000 1.007 103 T CB 2.268 71.187 68.868 0.085 0.000 1.219 103 T HN 0.072 nan 8.240 nan 0.000 0.506 104 I N 1.006 121.627 120.570 0.085 0.000 2.534 104 I HA 0.545 4.716 4.170 0.002 0.000 0.288 104 I C -1.296 174.842 176.117 0.035 0.000 1.077 104 I CA -0.584 60.748 61.300 0.054 0.000 1.051 104 I CB 2.256 40.269 38.000 0.023 0.000 1.234 104 I HN 0.755 nan 8.210 nan 0.000 0.425 105 D N 4.461 124.876 120.400 0.026 0.000 2.596 105 D HA 0.391 5.032 4.640 0.002 0.000 0.234 105 D C -0.973 175.322 176.300 -0.008 0.000 1.181 105 D CA -0.633 53.376 54.000 0.014 0.000 0.856 105 D CB 1.694 42.509 40.800 0.025 0.000 1.498 105 D HN 0.323 nan 8.370 nan 0.000 0.446 106 K N -0.309 120.082 120.400 -0.015 0.000 3.156 106 K HA -0.160 4.161 4.320 0.002 0.000 0.266 106 K C -0.464 176.091 176.600 -0.075 0.000 0.966 106 K CA 0.087 56.355 56.287 -0.032 0.000 0.719 106 K CB -1.481 31.009 32.500 -0.017 0.000 1.333 106 K HN 0.226 nan 8.250 nan 0.000 0.468 107 V N -0.319 119.525 119.914 -0.117 0.000 2.509 107 V HA 0.472 4.593 4.120 0.002 0.000 0.284 107 V C -0.197 175.698 176.094 -0.331 0.000 1.047 107 V CA -0.329 61.822 62.300 -0.248 0.000 0.952 107 V CB 1.235 32.882 31.823 -0.294 0.000 0.988 107 V HN 0.314 nan 8.190 nan 0.000 0.469 108 K N 5.750 125.898 120.400 -0.421 0.000 2.468 108 K HA 0.550 4.871 4.320 0.002 0.000 0.252 108 K C -1.747 174.595 176.600 -0.430 0.000 0.932 108 K CA -0.290 55.805 56.287 -0.320 0.000 0.794 108 K CB 2.495 34.922 32.500 -0.121 0.000 1.241 108 K HN 0.645 nan 8.250 nan 0.000 0.428 109 F N 1.943 121.922 119.950 0.048 0.000 2.388 109 F HA 0.407 4.935 4.527 0.002 0.000 0.358 109 F C 1.337 177.168 175.800 0.051 0.000 1.122 109 F CA -0.631 57.403 58.000 0.058 0.000 1.056 109 F CB 1.493 40.535 39.000 0.069 0.000 1.155 109 F HN 0.399 nan 8.300 nan 0.000 0.461 110 R N 2.349 122.968 120.500 0.198 0.000 2.195 110 R HA 0.408 4.749 4.340 0.002 0.000 0.197 110 R C -0.248 176.125 176.300 0.122 0.000 0.990 110 R CA 0.544 56.720 56.100 0.126 0.000 1.048 110 R CB 0.630 30.976 30.300 0.075 0.000 0.997 110 R HN 0.476 nan 8.270 nan 0.000 0.502 111 I N 2.313 122.968 120.570 0.141 0.000 2.607 111 I HA 0.276 4.447 4.170 0.002 0.000 0.290 111 I C -2.425 173.773 176.117 0.134 0.000 1.129 111 I CA -2.615 58.753 61.300 0.113 0.000 1.042 111 I CB 2.631 40.680 38.000 0.082 0.000 1.242 111 I HN -0.123 nan 8.210 nan 0.000 0.421 112 P HA 0.108 nan 4.420 nan 0.000 0.269 112 P C -0.726 176.658 177.300 0.140 0.000 1.209 112 P CA -0.079 63.100 63.100 0.133 0.000 0.776 112 P CB 1.225 32.996 31.700 0.119 0.000 0.876 113 V N 3.068 123.093 119.914 0.186 0.000 2.435 113 V HA 0.513 4.634 4.120 0.002 0.000 0.290 113 V C 0.830 177.060 176.094 0.226 0.000 1.030 113 V CA -0.058 62.352 62.300 0.182 0.000 0.881 113 V CB 1.378 33.332 31.823 0.218 0.000 0.983 113 V HN 0.907 nan 8.190 nan 0.000 0.445 114 T N 2.977 117.614 114.554 0.139 0.000 2.865 114 T HA 0.620 4.972 4.350 0.002 0.000 0.294 114 T C -3.162 171.550 174.700 0.020 0.000 1.119 114 T CA -2.551 59.612 62.100 0.105 0.000 1.007 114 T CB 2.094 70.995 68.868 0.055 0.000 1.225 114 T HN 0.322 nan 8.240 nan 0.000 0.515 115 P HA 0.297 nan 4.420 nan 0.000 0.262 115 P C 1.085 178.367 177.300 -0.030 0.000 1.182 115 P CA 1.687 64.728 63.100 -0.098 0.000 0.761 115 P CB 0.100 31.702 31.700 -0.164 0.000 0.795 116 G N 1.850 110.645 108.800 -0.007 0.000 2.213 116 G HA2 -0.163 3.798 3.960 0.002 0.000 0.226 116 G HA3 -0.163 3.798 3.960 0.002 0.000 0.226 116 G C -0.108 174.781 174.900 -0.019 0.000 0.992 116 G CA -0.397 44.698 45.100 -0.009 0.000 0.632 116 G HN 0.488 nan 8.290 nan 0.000 0.511 117 D N 0.106 120.492 120.400 -0.025 0.000 2.264 117 D HA 0.509 5.150 4.640 0.002 0.000 0.249 117 D C 0.566 176.825 176.300 -0.068 0.000 1.070 117 D CA -0.284 53.690 54.000 -0.043 0.000 0.912 117 D CB 1.052 41.831 40.800 -0.035 0.000 1.193 117 D HN 0.315 nan 8.370 nan 0.000 0.427 118 R N 2.525 122.973 120.500 -0.087 0.000 2.280 118 R HA 0.247 4.588 4.340 0.002 0.000 0.326 118 R C -0.868 175.350 176.300 -0.137 0.000 1.080 118 R CA -0.783 55.248 56.100 -0.116 0.000 1.002 118 R CB -0.005 30.177 30.300 -0.196 0.000 1.136 118 R HN 0.203 nan 8.270 nan 0.000 0.509 119 L N 3.870 124.991 121.223 -0.169 0.000 2.407 119 L HA 0.182 4.523 4.340 0.002 0.000 0.282 119 L C -0.313 176.323 176.870 -0.390 0.000 1.110 119 L CA 0.583 55.256 54.840 -0.278 0.000 0.863 119 L CB 0.809 42.640 42.059 -0.379 0.000 1.207 119 L HN 0.568 nan 8.230 nan 0.000 0.454 120 E N 4.484 124.527 120.200 -0.260 0.000 2.109 120 E HA 0.205 4.557 4.350 0.002 0.000 0.278 120 E C -1.401 175.116 176.600 -0.138 0.000 0.954 120 E CA -0.628 55.666 56.400 -0.176 0.000 0.779 120 E CB 0.535 30.230 29.700 -0.008 0.000 1.093 120 E HN 0.563 nan 8.360 nan 0.000 0.401 121 Y N 3.021 123.341 120.300 0.033 0.000 2.327 121 Y HA 0.215 4.766 4.550 0.001 0.000 0.336 121 Y C 0.266 176.122 175.900 -0.073 0.000 1.035 121 Y CA -0.540 57.579 58.100 0.031 0.000 1.165 121 Y CB 0.912 39.369 38.460 -0.006 0.000 1.181 121 Y HN 0.415 nan 8.280 nan 0.000 0.494 122 H N 5.044 124.219 119.070 0.175 0.000 2.792 122 H HA 0.325 4.882 4.556 0.002 0.000 0.298 122 H C -1.035 174.356 175.328 0.105 0.000 1.042 122 H CA -0.517 55.599 56.048 0.114 0.000 1.300 122 H CB 1.129 30.935 29.762 0.074 0.000 1.431 122 H HN 0.401 nan 8.280 nan 0.000 0.496 123 L N 3.069 124.392 121.223 0.166 0.000 2.342 123 L HA 0.382 4.723 4.340 0.002 0.000 0.271 123 L C 0.347 177.295 176.870 0.129 0.000 1.008 123 L CA -0.644 54.277 54.840 0.136 0.000 0.818 123 L CB 2.161 44.284 42.059 0.106 0.000 1.296 123 L HN 0.735 nan 8.230 nan 0.000 0.427 124 E N 0.873 121.149 120.200 0.127 0.000 2.340 124 E HA 0.522 4.873 4.350 0.002 0.000 0.273 124 E C -1.399 175.284 176.600 0.138 0.000 0.891 124 E CA -0.885 55.589 56.400 0.124 0.000 0.757 124 E CB 2.187 31.950 29.700 0.106 0.000 1.231 124 E HN 0.145 nan 8.360 nan 0.000 0.439 125 V N 4.065 124.073 119.914 0.156 0.000 2.446 125 V HA -0.009 4.113 4.120 0.002 0.000 0.276 125 V C 1.053 177.223 176.094 0.125 0.000 1.030 125 V CA 0.153 62.565 62.300 0.186 0.000 1.033 125 V CB 0.262 32.222 31.823 0.227 0.000 0.993 125 V HN 0.766 nan 8.190 nan 0.000 0.477 126 L N 3.643 124.937 121.223 0.119 0.000 2.354 126 L HA 0.287 4.628 4.340 0.002 0.000 0.212 126 L C 0.961 177.863 176.870 0.054 0.000 1.091 126 L CA 0.721 55.608 54.840 0.079 0.000 0.828 126 L CB 0.109 42.216 42.059 0.079 0.000 0.973 126 L HN 0.633 nan 8.230 nan 0.000 0.461 127 K N -0.552 119.881 120.400 0.056 0.000 2.600 127 K HA 0.172 4.493 4.320 0.002 0.000 0.262 127 K C -1.609 174.972 176.600 -0.030 0.000 0.935 127 K CA -0.570 55.720 56.287 0.005 0.000 0.866 127 K CB 1.348 33.851 32.500 0.004 0.000 1.354 127 K HN -0.034 nan 8.250 nan 0.000 0.419 128 H N 3.485 122.378 119.070 -0.294 0.000 2.970 128 H HA 0.372 4.929 4.556 0.002 0.000 0.315 128 H C -1.494 173.563 175.328 -0.452 0.000 0.992 128 H CA -0.862 54.824 56.048 -0.605 0.000 1.363 128 H CB 1.168 30.320 29.762 -1.016 0.000 1.532 128 H HN 0.242 nan 8.280 nan 0.000 0.514 129 K N 3.872 124.135 120.400 -0.228 0.000 2.572 129 K HA 0.347 4.669 4.320 0.002 0.000 0.244 129 K C 0.398 176.905 176.600 -0.156 0.000 0.965 129 K CA 0.546 56.688 56.287 -0.240 0.000 0.943 129 K CB 1.310 33.732 32.500 -0.131 0.000 1.154 129 K HN 1.026 nan 8.250 nan 0.000 0.447 130 G N 2.826 111.490 108.800 -0.227 0.000 2.561 130 G HA2 -0.330 3.631 3.960 0.002 0.000 0.289 130 G HA3 -0.330 3.631 3.960 0.002 0.000 0.289 130 G C 0.675 175.624 174.900 0.081 0.000 1.169 130 G CA 0.275 45.332 45.100 -0.071 0.000 0.980 130 G HN 0.448 nan 8.290 nan 0.000 0.550 131 M N 0.573 120.245 119.600 0.120 0.000 2.556 131 M HA 0.306 4.787 4.480 0.002 0.000 0.245 131 M C 1.010 177.476 176.300 0.275 0.000 1.128 131 M CA 0.590 56.025 55.300 0.225 0.000 1.069 131 M CB -0.391 32.318 32.600 0.183 0.000 1.469 131 M HN 0.318 nan 8.290 nan 0.000 0.494 132 I N -0.069 120.595 120.570 0.156 0.000 2.395 132 I HA 0.115 4.286 4.170 0.002 0.000 0.289 132 I C -0.954 175.225 176.117 0.102 0.000 1.023 132 I CA -0.343 61.047 61.300 0.150 0.000 1.350 132 I CB 0.117 38.157 38.000 0.068 0.000 1.409 132 I HN 0.179 nan 8.210 nan 0.000 0.507 133 W N 5.036 126.329 121.300 -0.012 0.000 2.739 133 W HA 0.495 5.157 4.660 0.003 0.000 0.331 133 W C 0.031 176.554 176.519 0.007 0.000 1.049 133 W CA -0.510 56.815 57.345 -0.033 0.000 1.234 133 W CB 1.146 30.526 29.460 -0.133 0.000 1.404 133 W HN 0.391 nan 8.180 nan 0.000 0.477 134 Q N 3.296 123.234 119.800 0.231 0.000 2.333 134 Q HA 0.608 4.949 4.340 0.002 0.000 0.268 134 Q C -0.913 175.208 176.000 0.202 0.000 1.007 134 Q CA -0.597 55.319 55.803 0.188 0.000 0.810 134 Q CB 1.694 30.502 28.738 0.117 0.000 1.264 134 Q HN 0.520 nan 8.270 nan 0.000 0.452 135 V N 0.323 120.368 119.914 0.217 0.000 2.960 135 V HA 1.071 5.193 4.120 0.002 0.000 0.315 135 V C -0.320 175.861 176.094 0.145 0.000 1.087 135 V CA -0.301 62.114 62.300 0.191 0.000 0.982 135 V CB 1.804 33.756 31.823 0.214 0.000 1.039 135 V HN 0.765 nan 8.190 nan 0.000 0.437 136 G N -0.409 108.462 108.800 0.118 0.000 2.677 136 G HA2 0.925 4.886 3.960 0.002 0.000 0.291 136 G HA3 0.925 4.886 3.960 0.002 0.000 0.291 136 G C -0.441 174.513 174.900 0.089 0.000 1.435 136 G CA 0.049 45.202 45.100 0.089 0.000 0.826 136 G HN 1.834 nan 8.290 nan 0.000 0.491 137 G N -1.195 107.650 108.800 0.076 0.000 2.452 137 G HA2 0.768 4.729 3.960 0.002 0.000 0.224 137 G HA3 0.768 4.729 3.960 0.002 0.000 0.224 137 G C -0.443 174.505 174.900 0.080 0.000 1.208 137 G CA 1.126 46.282 45.100 0.093 0.000 0.946 137 G HN 1.899 nan 8.290 nan 0.000 0.481 138 T N -2.488 112.137 114.554 0.118 0.000 2.841 138 T HA 0.871 5.222 4.350 0.002 0.000 0.296 138 T C -0.547 174.258 174.700 0.175 0.000 1.166 138 T CA 0.197 62.355 62.100 0.097 0.000 1.007 138 T CB 1.699 70.585 68.868 0.030 0.000 1.253 138 T HN 2.160 nan 8.240 nan 0.000 0.511 139 A N 1.001 123.906 122.820 0.141 0.000 2.331 139 A HA 0.766 5.087 4.320 0.002 0.000 0.320 139 A C -0.561 177.073 177.584 0.083 0.000 1.138 139 A CA -0.771 51.352 52.037 0.143 0.000 0.790 139 A CB 1.126 20.222 19.000 0.159 0.000 1.206 139 A HN 0.804 nan 8.150 nan 0.000 0.470 140 Q N 0.549 120.392 119.800 0.072 0.000 2.397 140 Q HA 0.651 4.993 4.340 0.002 0.000 0.275 140 Q C -1.473 174.525 176.000 -0.003 0.000 1.090 140 Q CA -0.868 54.953 55.803 0.029 0.000 0.809 140 Q CB 3.004 31.744 28.738 0.002 0.000 1.362 140 Q HN 0.475 nan 8.270 nan 0.000 0.431 141 V N 2.066 121.973 119.914 -0.011 0.000 2.443 141 V HA 0.163 4.284 4.120 0.002 0.000 0.293 141 V C -0.416 175.663 176.094 -0.025 0.000 1.021 141 V CA -0.465 61.818 62.300 -0.028 0.000 0.848 141 V CB 1.544 33.357 31.823 -0.017 0.000 0.998 141 V HN 0.939 nan 8.190 nan 0.000 0.424 142 D N 4.288 124.665 120.400 -0.038 0.000 2.708 142 D HA -0.178 4.463 4.640 0.002 0.000 0.236 142 D C 1.315 177.600 176.300 -0.025 0.000 1.146 142 D CA 2.131 56.111 54.000 -0.033 0.000 0.662 142 D CB -1.036 39.748 40.800 -0.028 0.000 1.059 142 D HN 1.488 nan 8.370 nan 0.000 0.428 143 G N -0.692 108.094 108.800 -0.025 0.000 2.267 143 G HA2 -0.377 3.584 3.960 0.002 0.000 0.257 143 G HA3 -0.377 3.584 3.960 0.002 0.000 0.257 143 G C 0.457 175.334 174.900 -0.039 0.000 0.998 143 G CA 0.738 45.819 45.100 -0.033 0.000 0.620 143 G HN 0.616 nan 8.290 nan 0.000 0.529 144 K N 0.430 120.816 120.400 -0.025 0.000 2.143 144 K HA 0.565 4.886 4.320 0.002 0.000 0.272 144 K C 0.239 176.830 176.600 -0.014 0.000 1.001 144 K CA -0.700 55.577 56.287 -0.017 0.000 0.915 144 K CB 2.368 34.867 32.500 -0.002 0.000 1.047 144 K HN 0.017 nan 8.250 nan 0.000 0.458 145 V N 3.801 123.707 119.914 -0.013 0.000 2.470 145 V HA -0.031 4.090 4.120 0.002 0.000 0.276 145 V C 1.156 177.268 176.094 0.031 0.000 1.040 145 V CA 0.018 62.316 62.300 -0.002 0.000 1.008 145 V CB 0.931 32.747 31.823 -0.012 0.000 0.990 145 V HN 0.761 nan 8.190 nan 0.000 0.477 146 V N 2.297 122.245 119.914 0.056 0.000 3.565 146 V HA 0.750 4.871 4.120 0.002 0.000 0.260 146 V C 0.600 176.782 176.094 0.147 0.000 1.231 146 V CA 0.800 63.162 62.300 0.102 0.000 1.100 146 V CB 0.171 32.061 31.823 0.111 0.000 0.807 146 V HN 0.934 nan 8.190 nan 0.000 0.454 147 A N -0.256 122.624 122.820 0.099 0.000 2.605 147 A HA 0.794 5.115 4.320 0.002 0.000 0.294 147 A C -1.130 176.441 177.584 -0.022 0.000 1.062 147 A CA -0.703 51.354 52.037 0.033 0.000 0.682 147 A CB 1.445 20.524 19.000 0.131 0.000 1.278 147 A HN 0.431 nan 8.150 nan 0.000 0.410 148 E N -0.364 119.766 120.200 -0.116 0.000 2.336 148 E HA 0.795 5.146 4.350 0.002 0.000 0.267 148 E C -0.608 175.924 176.600 -0.113 0.000 0.906 148 E CA -0.840 55.515 56.400 -0.075 0.000 0.781 148 E CB 2.523 32.183 29.700 -0.067 0.000 1.261 148 E HN 1.494 nan 8.360 nan 0.000 0.436 149 A N 1.724 124.513 122.820 -0.051 0.000 2.590 149 A HA 0.425 4.746 4.320 0.002 0.000 0.296 149 A C -1.615 175.968 177.584 -0.002 0.000 1.050 149 A CA -0.802 51.205 52.037 -0.050 0.000 0.697 149 A CB 1.340 20.303 19.000 -0.061 0.000 1.277 149 A HN 0.554 nan 8.150 nan 0.000 0.411 150 E N 0.483 120.687 120.200 0.007 0.000 2.238 150 E HA 0.752 5.103 4.350 0.002 0.000 0.267 150 E C -1.239 175.399 176.600 0.063 0.000 0.887 150 E CA -0.761 55.666 56.400 0.044 0.000 0.769 150 E CB 2.539 32.265 29.700 0.042 0.000 1.187 150 E HN 0.681 nan 8.360 nan 0.000 0.416 151 L N -0.481 120.815 121.223 0.122 0.000 2.518 151 L HA 0.640 4.981 4.340 0.002 0.000 0.257 151 L C -0.969 176.077 176.870 0.293 0.000 0.980 151 L CA -1.157 53.805 54.840 0.203 0.000 0.837 151 L CB 1.866 44.027 42.059 0.171 0.000 1.410 151 L HN 0.297 nan 8.230 nan 0.000 0.410 152 K N 1.302 121.887 120.400 0.309 0.000 2.316 152 K HA 0.938 5.259 4.320 0.002 0.000 0.251 152 K C -1.347 175.334 176.600 0.135 0.000 0.934 152 K CA -0.380 56.034 56.287 0.212 0.000 0.802 152 K CB 2.340 34.922 32.500 0.136 0.000 1.171 152 K HN 0.939 nan 8.250 nan 0.000 0.426 153 A N 3.627 126.424 122.820 -0.039 0.000 2.532 153 A HA 0.700 5.021 4.320 0.002 0.000 0.290 153 A C -1.556 176.007 177.584 -0.035 0.000 1.143 153 A CA -0.939 50.912 52.037 -0.311 0.000 0.728 153 A CB 1.766 20.172 19.000 -0.991 0.000 1.317 153 A HN 0.773 nan 8.150 nan 0.000 0.414 154 M N 1.716 121.325 119.600 0.015 0.000 2.395 154 M HA 0.523 5.004 4.480 0.002 0.000 0.307 154 M C -1.745 174.661 176.300 0.176 0.000 1.091 154 M CA -0.768 54.630 55.300 0.163 0.000 0.919 154 M CB 1.083 33.796 32.600 0.188 0.000 1.662 154 M HN 0.566 nan 8.290 nan 0.000 0.440 155 I N 3.575 124.266 120.570 0.201 0.000 2.396 155 I HA 0.696 4.867 4.170 0.002 0.000 0.292 155 I C 0.104 176.328 176.117 0.178 0.000 0.999 155 I CA -0.200 61.198 61.300 0.164 0.000 1.310 155 I CB 0.853 39.001 38.000 0.246 0.000 1.404 155 I HN 0.837 nan 8.210 nan 0.000 0.496 156 A N 5.007 127.881 122.820 0.090 0.000 2.609 156 A HA 0.601 4.922 4.320 0.002 0.000 0.291 156 A C -0.818 176.764 177.584 -0.005 0.000 1.096 156 A CA -0.629 51.454 52.037 0.076 0.000 0.684 156 A CB 1.318 20.390 19.000 0.120 0.000 1.282 156 A HN 0.535 nan 8.150 nan 0.000 0.412 157 E N 0.630 120.835 120.200 0.009 0.000 2.338 157 E HA 0.445 4.796 4.350 0.002 0.000 0.272 157 E C 0.493 177.050 176.600 -0.073 0.000 1.029 157 E CA -0.064 56.316 56.400 -0.032 0.000 0.872 157 E CB 0.567 30.262 29.700 -0.008 0.000 1.015 157 E HN 0.557 nan 8.360 nan 0.000 0.417 158 R N 0.000 120.437 120.500 -0.104 0.000 2.786 158 R HA 0.000 4.341 4.340 0.002 0.000 0.208 158 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 158 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535