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 3cf8_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.949 176.870 0.131 0.000 1.165 8 L CA 0.000 54.944 54.840 0.174 0.000 0.813 8 L CB 0.000 42.161 42.059 0.171 0.000 0.961 9 Q N 0.667 120.517 119.800 0.083 0.000 2.584 9 Q HA 0.182 4.518 4.340 -0.007 0.000 0.218 9 Q C 0.488 176.442 176.000 -0.076 0.000 1.079 9 Q CA 0.227 55.921 55.803 -0.183 0.000 1.008 9 Q CB 1.451 29.798 28.738 -0.653 0.000 1.267 9 Q HN 0.673 nan 8.270 nan 0.000 0.586 10 S N -0.838 114.754 115.700 -0.180 0.000 2.559 10 S HA 0.098 4.564 4.470 -0.007 0.000 0.226 10 S C -0.199 174.333 174.600 -0.113 0.000 1.030 10 S CA 0.035 58.220 58.200 -0.025 0.000 0.956 10 S CB 0.564 63.760 63.200 -0.006 0.000 0.900 10 S HN 0.385 nan 8.310 nan 0.000 0.510 11 Q N 0.426 119.995 119.800 -0.385 0.000 2.333 11 Q HA 0.506 4.842 4.340 -0.007 0.000 0.267 11 Q C -1.933 173.613 176.000 -0.757 0.000 1.012 11 Q CA -0.337 55.217 55.803 -0.414 0.000 0.824 11 Q CB 1.484 30.040 28.738 -0.303 0.000 1.290 11 Q HN 0.333 nan 8.270 nan 0.000 0.449 12 F N 1.856 121.605 119.950 -0.336 0.000 2.569 12 F HA 0.507 5.030 4.527 -0.006 0.000 0.312 12 F C -0.572 175.074 175.800 -0.257 0.000 1.109 12 F CA -0.622 57.270 58.000 -0.181 0.000 0.919 12 F CB 1.254 40.201 39.000 -0.089 0.000 1.211 12 F HN 0.415 nan 8.300 nan 0.000 0.446 13 F N 1.770 122.009 119.950 0.481 0.000 2.518 13 F HA 0.405 4.928 4.527 -0.007 0.000 0.338 13 F C 1.357 177.222 175.800 0.108 0.000 1.065 13 F CA -0.746 57.366 58.000 0.186 0.000 1.012 13 F CB 0.445 39.506 39.000 0.102 0.000 1.297 13 F HN 0.387 nan 8.300 nan 0.000 0.489 14 I N 1.175 121.866 120.570 0.203 0.000 2.248 14 I HA -0.261 3.905 4.170 -0.007 0.000 0.248 14 I C 2.043 178.208 176.117 0.080 0.000 1.107 14 I CA 1.731 63.088 61.300 0.095 0.000 1.373 14 I CB -0.561 37.474 38.000 0.058 0.000 1.055 14 I HN 0.672 nan 8.210 nan 0.000 0.418 15 E N -0.557 119.645 120.200 0.003 0.000 2.118 15 E HA -0.268 4.078 4.350 -0.007 0.000 0.195 15 E C 2.040 178.651 176.600 0.017 0.000 0.992 15 E CA 1.960 58.314 56.400 -0.077 0.000 0.804 15 E CB -0.183 29.377 29.700 -0.234 0.000 0.741 15 E HN 0.727 nan 8.360 nan 0.000 0.458 16 H N -0.986 118.284 119.070 0.333 0.000 2.403 16 H HA 0.080 4.632 4.556 -0.007 0.000 0.298 16 H C 1.906 177.549 175.328 0.525 0.000 1.059 16 H CA 1.000 57.374 56.048 0.543 0.000 1.363 16 H CB 0.095 30.202 29.762 0.575 0.000 1.410 16 H HN 0.112 nan 8.280 nan 0.000 0.528 17 I N 0.617 121.445 120.570 0.430 0.000 2.286 17 I HA -0.237 3.929 4.170 -0.007 0.000 0.248 17 I C 1.724 177.977 176.117 0.228 0.000 1.115 17 I CA 1.072 62.556 61.300 0.306 0.000 1.392 17 I CB -0.148 37.896 38.000 0.072 0.000 1.065 17 I HN 0.240 nan 8.210 nan 0.000 0.418 18 L N -0.121 121.203 121.223 0.168 0.000 2.141 18 L HA -0.203 4.133 4.340 -0.007 0.000 0.209 18 L C 2.434 179.344 176.870 0.067 0.000 1.094 18 L CA 1.259 56.160 54.840 0.101 0.000 0.763 18 L CB -0.430 41.675 42.059 0.076 0.000 0.908 18 L HN 0.307 nan 8.230 nan 0.000 0.437 19 Q N -0.758 119.104 119.800 0.104 0.000 2.378 19 Q HA -0.056 4.280 4.340 -0.007 0.000 0.205 19 Q C 1.834 177.727 176.000 -0.179 0.000 0.954 19 Q CA 0.702 56.501 55.803 -0.006 0.000 0.901 19 Q CB 0.449 29.232 28.738 0.076 0.000 0.981 19 Q HN 0.453 nan 8.270 nan 0.000 0.483 20 I N -0.246 120.247 120.570 -0.129 0.000 2.899 20 I HA 0.048 4.214 4.170 -0.007 0.000 0.257 20 I C 0.948 176.896 176.117 -0.282 0.000 1.115 20 I CA 0.561 61.641 61.300 -0.366 0.000 1.451 20 I CB -0.427 37.312 38.000 -0.436 0.000 1.251 20 I HN 0.081 nan 8.210 nan 0.000 0.456 21 L N 3.112 124.318 121.223 -0.027 0.000 2.371 21 L HA 0.166 4.502 4.340 -0.007 0.000 0.272 21 L C -1.244 175.646 176.870 0.033 0.000 1.124 21 L CA -1.078 53.801 54.840 0.066 0.000 0.816 21 L CB 0.489 42.672 42.059 0.206 0.000 1.129 21 L HN -0.006 nan 8.230 nan 0.000 0.448 22 P HA -0.002 nan 4.420 nan 0.000 0.239 22 P C 0.052 177.302 177.300 -0.084 0.000 1.188 22 P CA 0.292 63.337 63.100 -0.091 0.000 0.794 22 P CB 0.142 31.737 31.700 -0.176 0.000 0.937 23 H N 0.782 119.838 119.070 -0.023 0.000 3.038 23 H HA 0.203 4.754 4.556 -0.008 0.000 0.338 23 H C 1.058 176.386 175.328 -0.001 0.000 1.041 23 H CA 0.876 56.915 56.048 -0.016 0.000 1.394 23 H CB 0.246 29.996 29.762 -0.019 0.000 1.357 23 H HN -0.062 nan 8.280 nan 0.000 0.600 24 R N 1.055 121.616 120.500 0.102 0.000 2.885 24 R HA 0.193 4.529 4.340 -0.007 0.000 0.260 24 R C -0.925 175.439 176.300 0.107 0.000 1.107 24 R CA -1.327 54.832 56.100 0.099 0.000 0.978 24 R CB 0.668 31.012 30.300 0.072 0.000 1.227 24 R HN 0.646 nan 8.270 nan 0.000 0.473 25 Y N 3.656 123.967 120.300 0.018 0.000 2.811 25 Y HA 0.018 4.565 4.550 -0.005 0.000 0.334 25 Y C -1.030 174.869 175.900 -0.002 0.000 1.247 25 Y CA -0.271 57.834 58.100 0.009 0.000 1.526 25 Y CB 0.550 39.012 38.460 0.005 0.000 1.284 25 Y HN 0.293 nan 8.280 nan 0.000 0.586 26 P HA 0.145 nan 4.420 nan 0.000 0.241 26 P C -0.423 176.650 177.300 -0.379 0.000 1.783 26 P CA 0.211 62.732 63.100 -0.964 0.000 1.052 26 P CB 0.334 31.400 31.700 -1.058 0.000 1.594 27 M N -0.451 119.045 119.600 -0.173 0.000 2.414 27 M HA 0.210 4.686 4.480 -0.007 0.000 0.357 27 M C -0.100 176.211 176.300 0.018 0.000 1.059 27 M CA -0.652 54.609 55.300 -0.064 0.000 0.959 27 M CB 0.424 33.014 32.600 -0.017 0.000 1.522 27 M HN 0.001 nan 8.290 nan 0.000 0.551 28 L N 1.965 123.204 121.223 0.026 0.000 2.268 28 L HA 0.364 4.700 4.340 -0.007 0.000 0.289 28 L C -0.080 176.794 176.870 0.007 0.000 1.064 28 L CA 0.436 55.296 54.840 0.033 0.000 0.824 28 L CB 0.187 42.293 42.059 0.079 0.000 1.202 28 L HN 0.245 nan 8.230 nan 0.000 0.433 29 L N 6.160 127.364 121.223 -0.032 0.000 3.110 29 L HA 0.391 4.727 4.340 -0.007 0.000 0.266 29 L C -0.772 176.145 176.870 0.078 0.000 1.257 29 L CA -0.255 54.608 54.840 0.038 0.000 1.038 29 L CB 0.411 42.511 42.059 0.068 0.000 1.395 29 L HN 0.319 nan 8.230 nan 0.000 0.566 30 V N -1.234 118.687 119.914 0.011 0.000 2.577 30 V HA 0.310 4.426 4.120 -0.007 0.000 0.303 30 V C -0.222 175.821 176.094 -0.085 0.000 1.042 30 V CA -0.505 61.801 62.300 0.010 0.000 0.872 30 V CB 2.357 34.140 31.823 -0.067 0.000 0.998 30 V HN 0.065 nan 8.190 nan 0.000 0.423 31 D N 2.415 122.699 120.400 -0.192 0.000 2.379 31 D HA 0.196 4.832 4.640 -0.007 0.000 0.218 31 D C 0.759 176.858 176.300 -0.336 0.000 1.006 31 D CA 0.525 54.382 54.000 -0.239 0.000 0.893 31 D CB 0.987 41.633 40.800 -0.257 0.000 1.019 31 D HN 0.440 nan 8.370 nan 0.000 0.503 32 R N 0.241 120.410 120.500 -0.552 0.000 2.594 32 R HA 0.325 4.661 4.340 -0.007 0.000 0.265 32 R C -1.696 174.345 176.300 -0.431 0.000 1.070 32 R CA -0.525 55.256 56.100 -0.531 0.000 0.909 32 R CB 1.821 31.717 30.300 -0.674 0.000 1.243 32 R HN -0.206 nan 8.270 nan 0.000 0.455 33 I N 3.529 123.910 120.570 -0.315 0.000 2.339 33 I HA 0.191 4.357 4.170 -0.007 0.000 0.290 33 I C 1.408 177.436 176.117 -0.148 0.000 0.994 33 I CA -0.333 60.847 61.300 -0.200 0.000 1.191 33 I CB 1.420 39.319 38.000 -0.167 0.000 1.343 33 I HN 0.875 nan 8.210 nan 0.000 0.458 34 T N 1.760 116.273 114.554 -0.069 0.000 3.039 34 T HA 0.253 4.599 4.350 -0.007 0.000 0.250 34 T C 0.556 175.234 174.700 -0.037 0.000 1.052 34 T CA 0.150 62.217 62.100 -0.055 0.000 1.125 34 T CB 0.412 69.280 68.868 -0.001 0.000 0.908 34 T HN 0.568 nan 8.240 nan 0.000 0.473 35 E N 0.114 120.306 120.200 -0.013 0.000 2.293 35 E HA 0.697 5.043 4.350 -0.007 0.000 0.270 35 E C -2.062 174.577 176.600 0.066 0.000 0.879 35 E CA -0.880 55.532 56.400 0.019 0.000 0.756 35 E CB 2.792 32.497 29.700 0.009 0.000 1.208 35 E HN 0.148 nan 8.360 nan 0.000 0.428 36 L N 2.079 123.367 121.223 0.108 0.000 2.562 36 L HA 0.285 4.621 4.340 -0.007 0.000 0.266 36 L C -1.840 175.109 176.870 0.133 0.000 0.949 36 L CA -0.323 54.611 54.840 0.157 0.000 0.879 36 L CB 1.764 43.999 42.059 0.293 0.000 1.278 36 L HN 0.374 nan 8.230 nan 0.000 0.404 37 Q N 3.681 123.547 119.800 0.110 0.000 2.341 37 Q HA 0.624 4.960 4.340 -0.007 0.000 0.268 37 Q C -0.285 175.772 176.000 0.095 0.000 1.013 37 Q CA -0.444 55.416 55.803 0.095 0.000 0.798 37 Q CB 2.076 30.862 28.738 0.079 0.000 1.253 37 Q HN 0.813 nan 8.270 nan 0.000 0.457 38 A N 3.233 126.105 122.820 0.086 0.000 2.584 38 A HA 0.001 4.317 4.320 -0.007 0.000 0.239 38 A C 0.579 178.206 177.584 0.072 0.000 1.043 38 A CA 0.833 52.910 52.037 0.067 0.000 0.756 38 A CB -0.421 18.609 19.000 0.050 0.000 0.963 38 A HN 1.008 nan 8.150 nan 0.000 0.511 39 N N 0.210 118.967 118.700 0.095 0.000 2.900 39 N HA -0.261 4.475 4.740 -0.007 0.000 0.240 39 N C 0.830 176.410 175.510 0.116 0.000 0.953 39 N CA 1.941 55.043 53.050 0.086 0.000 0.950 39 N CB -0.762 37.706 38.487 -0.031 0.000 1.102 39 N HN 0.845 nan 8.380 nan 0.000 0.593 40 Q N -0.731 119.143 119.800 0.125 0.000 2.546 40 Q HA 0.209 4.545 4.340 -0.007 0.000 0.203 40 Q C 0.049 176.124 176.000 0.126 0.000 0.740 40 Q CA 0.567 56.440 55.803 0.117 0.000 0.879 40 Q CB 0.775 29.568 28.738 0.091 0.000 1.265 40 Q HN 0.410 nan 8.270 nan 0.000 0.585 41 K N -0.371 120.099 120.400 0.116 0.000 2.607 41 K HA 0.607 4.923 4.320 -0.007 0.000 0.287 41 K C -1.814 174.847 176.600 0.101 0.000 0.996 41 K CA -0.720 55.634 56.287 0.113 0.000 0.876 41 K CB 1.801 34.364 32.500 0.106 0.000 1.496 41 K HN 0.096 nan 8.250 nan 0.000 0.415 42 I N 1.642 122.265 120.570 0.089 0.000 2.656 42 I HA 0.463 4.629 4.170 -0.007 0.000 0.292 42 I C -1.778 174.344 176.117 0.008 0.000 1.144 42 I CA -1.065 60.273 61.300 0.064 0.000 1.038 42 I CB 2.324 40.370 38.000 0.077 0.000 1.244 42 I HN 0.511 nan 8.210 nan 0.000 0.420 43 V N 7.110 126.997 119.914 -0.045 0.000 2.407 43 V HA 0.863 4.979 4.120 -0.007 0.000 0.291 43 V C 0.015 176.060 176.094 -0.082 0.000 1.018 43 V CA -0.234 61.965 62.300 -0.168 0.000 0.842 43 V CB 0.998 32.659 31.823 -0.269 0.000 0.996 43 V HN 0.832 nan 8.190 nan 0.000 0.426 44 A N 4.782 127.586 122.820 -0.027 0.000 2.486 44 A HA 1.081 5.397 4.320 -0.007 0.000 0.289 44 A C -1.393 176.243 177.584 0.086 0.000 1.176 44 A CA -0.648 51.401 52.037 0.020 0.000 0.757 44 A CB 2.217 21.227 19.000 0.015 0.000 1.337 44 A HN 1.325 nan 8.150 nan 0.000 0.423 45 Y N -1.287 118.949 120.300 -0.105 0.000 2.609 45 Y HA 0.788 5.334 4.550 -0.007 0.000 0.336 45 Y C -0.983 174.806 175.900 -0.185 0.000 1.129 45 Y CA -1.024 56.912 58.100 -0.273 0.000 1.040 45 Y CB 1.478 39.797 38.460 -0.234 0.000 1.310 45 Y HN 0.685 nan 8.280 nan 0.000 0.460 46 K N 2.474 122.778 120.400 -0.161 0.000 2.397 46 K HA 0.406 4.722 4.320 -0.007 0.000 0.253 46 K C -1.437 175.153 176.600 -0.016 0.000 0.932 46 K CA -0.811 55.418 56.287 -0.097 0.000 0.795 46 K CB 1.231 33.701 32.500 -0.050 0.000 1.159 46 K HN 0.882 nan 8.250 nan 0.000 0.424 47 N N 3.371 122.099 118.700 0.047 0.000 2.520 47 N HA 0.197 4.933 4.740 -0.007 0.000 0.273 47 N C -0.442 175.038 175.510 -0.050 0.000 1.155 47 N CA -0.066 53.009 53.050 0.042 0.000 0.967 47 N CB 0.576 39.120 38.487 0.095 0.000 1.092 47 N HN 0.426 nan 8.380 nan 0.000 0.457 48 I N 1.075 121.602 120.570 -0.072 0.000 2.339 48 I HA 0.273 4.439 4.170 -0.007 0.000 0.290 48 I C 0.771 176.906 176.117 0.030 0.000 0.994 48 I CA -0.323 60.939 61.300 -0.063 0.000 1.191 48 I CB 0.788 38.704 38.000 -0.140 0.000 1.343 48 I HN 0.265 nan 8.210 nan 0.000 0.458 49 T N 4.430 119.055 114.554 0.119 0.000 2.906 49 T HA 0.364 4.710 4.350 -0.007 0.000 0.295 49 T C 0.605 175.372 174.700 0.112 0.000 1.061 49 T CA -0.384 61.778 62.100 0.103 0.000 1.000 49 T CB 1.099 70.034 68.868 0.111 0.000 1.103 49 T HN 0.367 nan 8.240 nan 0.000 0.486 50 F N 3.394 123.293 119.950 -0.085 0.000 2.216 50 F HA 0.107 4.632 4.527 -0.003 0.000 0.300 50 F C 1.838 177.700 175.800 0.103 0.000 1.085 50 F CA 1.345 59.273 58.000 -0.120 0.000 1.326 50 F CB -0.040 38.890 39.000 -0.117 0.000 1.027 50 F HN 0.660 nan 8.300 nan 0.000 0.497 51 N N 1.280 120.064 118.700 0.139 0.000 2.747 51 N HA -0.070 4.666 4.740 -0.007 0.000 0.252 51 N C -0.831 174.740 175.510 0.102 0.000 1.352 51 N CA 0.128 53.236 53.050 0.097 0.000 0.960 51 N CB -0.369 38.194 38.487 0.127 0.000 1.303 51 N HN 0.478 nan 8.380 nan 0.000 0.518 52 E N -0.334 119.943 120.200 0.128 0.000 2.222 52 E HA 0.027 4.373 4.350 -0.007 0.000 0.267 52 E C -0.146 176.471 176.600 0.028 0.000 0.884 52 E CA -0.660 55.826 56.400 0.144 0.000 0.764 52 E CB 1.724 31.556 29.700 0.220 0.000 1.169 52 E HN 0.098 nan 8.360 nan 0.000 0.413 53 D N 1.830 122.231 120.400 0.002 0.000 2.149 53 D HA -0.164 4.472 4.640 -0.007 0.000 0.198 53 D C 1.671 177.887 176.300 -0.140 0.000 0.990 53 D CA 0.812 54.786 54.000 -0.044 0.000 0.839 53 D CB 0.141 40.941 40.800 -0.000 0.000 0.948 53 D HN 0.279 nan 8.370 nan 0.000 0.460 54 V N -0.387 119.368 119.914 -0.265 0.000 2.439 54 V HA -0.273 3.843 4.120 -0.007 0.000 0.253 54 V C 1.880 177.722 176.094 -0.421 0.000 1.074 54 V CA 1.714 63.756 62.300 -0.430 0.000 1.076 54 V CB -0.595 30.837 31.823 -0.651 0.000 0.664 54 V HN 0.244 nan 8.190 nan 0.000 0.461 55 F N 0.016 119.871 119.950 -0.158 0.000 2.558 55 F HA -0.004 4.522 4.527 -0.002 0.000 0.298 55 F C 2.249 177.963 175.800 -0.144 0.000 1.119 55 F CA 0.861 58.763 58.000 -0.164 0.000 1.451 55 F CB -0.423 38.415 39.000 -0.270 0.000 1.091 55 F HN 0.224 nan 8.300 nan 0.000 0.563 56 N N 0.402 119.096 118.700 -0.010 0.000 2.149 56 N HA -0.127 4.609 4.740 -0.007 0.000 0.188 56 N C 2.008 177.540 175.510 0.036 0.000 1.019 56 N CA 1.560 54.618 53.050 0.014 0.000 0.857 56 N CB -0.494 37.989 38.487 -0.007 0.000 0.997 56 N HN 0.362 nan 8.380 nan 0.000 0.426 57 G N -2.293 106.503 108.800 -0.008 0.000 3.228 57 G HA2 -0.021 3.935 3.960 -0.007 0.000 0.245 57 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.245 57 G C 0.051 174.912 174.900 -0.065 0.000 1.051 57 G CA -0.078 45.020 45.100 -0.003 0.000 0.809 57 G HN 0.296 nan 8.290 nan 0.000 0.531 58 H N -0.291 118.605 119.070 -0.290 0.000 2.490 58 H HA 0.424 4.975 4.556 -0.009 0.000 0.230 58 H C -1.508 173.544 175.328 -0.461 0.000 1.417 58 H CA -0.429 55.135 56.048 -0.807 0.000 1.449 58 H CB -0.056 29.231 29.762 -0.791 0.000 1.649 58 H HN 0.031 nan 8.280 nan 0.000 0.519 59 F N 1.283 121.291 119.950 0.097 0.000 2.593 59 F HA 0.429 4.951 4.527 -0.008 0.000 0.320 59 F C -2.008 173.842 175.800 0.084 0.000 1.060 59 F CA -2.579 55.424 58.000 0.006 0.000 0.940 59 F CB 1.078 40.020 39.000 -0.098 0.000 1.268 59 F HN 0.235 nan 8.300 nan 0.000 0.475 60 P HA 0.071 nan 4.420 nan 0.000 0.262 60 P C -0.229 177.177 177.300 0.175 0.000 1.182 60 P CA 0.795 64.009 63.100 0.190 0.000 0.761 60 P CB 0.259 32.041 31.700 0.138 0.000 0.795 61 N N -0.036 118.765 118.700 0.167 0.000 2.857 61 N HA -0.246 4.490 4.740 -0.007 0.000 0.242 61 N C -0.040 175.545 175.510 0.124 0.000 0.983 61 N CA 1.746 54.868 53.050 0.121 0.000 0.934 61 N CB -1.239 37.292 38.487 0.074 0.000 1.115 61 N HN 0.503 nan 8.380 nan 0.000 0.593 62 K N -0.246 120.267 120.400 0.188 0.000 2.803 62 K HA 0.236 4.552 4.320 -0.007 0.000 0.229 62 K C -2.979 173.785 176.600 0.274 0.000 1.084 62 K CA -1.423 54.980 56.287 0.194 0.000 1.063 62 K CB 1.358 33.954 32.500 0.161 0.000 1.254 62 K HN -0.168 nan 8.250 nan 0.000 0.551 63 P HA 0.106 nan 4.420 nan 0.000 0.269 63 P C -0.628 176.854 177.300 0.303 0.000 1.252 63 P CA -0.108 63.152 63.100 0.268 0.000 0.780 63 P CB 0.425 32.098 31.700 -0.045 0.000 0.829 64 I N 4.624 125.501 120.570 0.512 0.000 2.466 64 I HA 0.255 4.421 4.170 -0.007 0.000 0.289 64 I C 0.079 176.546 176.117 0.584 0.000 1.026 64 I CA -1.149 60.440 61.300 0.482 0.000 1.078 64 I CB 1.187 39.408 38.000 0.369 0.000 1.249 64 I HN 0.201 nan 8.210 nan 0.000 0.429 65 F N 8.445 128.623 119.950 0.380 0.000 2.506 65 F HA 0.309 4.836 4.527 -0.001 0.000 0.371 65 F C -1.770 173.934 175.800 -0.159 0.000 1.078 65 F CA -1.610 56.431 58.000 0.069 0.000 1.195 65 F CB 0.519 39.606 39.000 0.145 0.000 1.099 65 F HN 0.260 nan 8.300 nan 0.000 0.548 66 P HA 0.031 nan 4.420 nan 0.000 0.260 66 P C 0.730 177.674 177.300 -0.594 0.000 1.185 66 P CA 0.539 63.083 63.100 -0.926 0.000 0.763 66 P CB 0.726 31.747 31.700 -1.131 0.000 0.776 67 G N 3.177 111.649 108.800 -0.547 0.000 2.469 67 G HA2 -0.281 3.675 3.960 -0.007 0.000 0.220 67 G HA3 -0.281 3.675 3.960 -0.007 0.000 0.220 67 G C 1.324 176.119 174.900 -0.175 0.000 1.136 67 G CA 1.163 45.836 45.100 -0.711 0.000 0.759 67 G HN 0.494 nan 8.290 nan 0.000 0.562 68 V N -1.183 118.620 119.914 -0.184 0.000 2.759 68 V HA 0.070 4.186 4.120 -0.007 0.000 0.256 68 V C 2.552 178.573 176.094 -0.121 0.000 1.080 68 V CA 1.308 63.574 62.300 -0.056 0.000 1.101 68 V CB -0.407 31.356 31.823 -0.099 0.000 0.698 68 V HN 0.342 nan 8.190 nan 0.000 0.477 69 L N -0.620 120.451 121.223 -0.254 0.000 2.270 69 L HA 0.088 4.424 4.340 -0.007 0.000 0.210 69 L C 2.590 179.505 176.870 0.075 0.000 1.104 69 L CA 1.120 55.816 54.840 -0.239 0.000 0.804 69 L CB -0.341 41.314 42.059 -0.674 0.000 0.937 69 L HN 0.263 nan 8.230 nan 0.000 0.450 70 I N -0.541 120.147 120.570 0.197 0.000 2.163 70 I HA -0.275 3.891 4.170 -0.007 0.000 0.243 70 I C 2.496 178.732 176.117 0.198 0.000 1.085 70 I CA 1.196 62.720 61.300 0.374 0.000 1.347 70 I CB -0.379 37.858 38.000 0.396 0.000 1.044 70 I HN 0.018 nan 8.210 nan 0.000 0.408 71 V N 0.815 120.802 119.914 0.122 0.000 2.287 71 V HA -0.292 3.824 4.120 -0.007 0.000 0.248 71 V C 2.558 178.547 176.094 -0.175 0.000 1.053 71 V CA 2.229 64.524 62.300 -0.009 0.000 1.027 71 V CB -0.704 31.129 31.823 0.017 0.000 0.646 71 V HN 0.430 nan 8.190 nan 0.000 0.447 72 E N 1.120 121.220 120.200 -0.167 0.000 2.085 72 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 72 E C 2.185 178.584 176.600 -0.334 0.000 0.994 72 E CA 1.820 58.071 56.400 -0.248 0.000 0.801 72 E CB -0.880 28.714 29.700 -0.176 0.000 0.743 72 E HN 0.486 nan 8.360 nan 0.000 0.453 73 G N 0.003 108.613 108.800 -0.316 0.000 2.408 73 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.217 73 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.217 73 G C 1.627 175.826 174.900 -1.169 0.000 1.150 73 G CA 0.989 45.690 45.100 -0.664 0.000 0.776 73 G HN 0.260 nan 8.290 nan 0.000 0.542 74 M N 0.875 119.958 119.600 -0.861 0.000 2.086 74 M HA -0.020 4.456 4.480 -0.007 0.000 0.261 74 M C 3.066 179.139 176.300 -0.379 0.000 1.067 74 M CA 1.459 56.447 55.300 -0.521 0.000 1.116 74 M CB -0.286 32.204 32.600 -0.183 0.000 1.348 74 M HN 0.303 nan 8.290 nan 0.000 0.407 75 A N 0.085 122.616 122.820 -0.483 0.000 1.908 75 A HA -0.228 4.088 4.320 -0.007 0.000 0.218 75 A C 2.003 179.425 177.584 -0.270 0.000 1.181 75 A CA 1.715 53.332 52.037 -0.700 0.000 0.627 75 A CB -0.750 17.472 19.000 -1.296 0.000 0.818 75 A HN 0.581 nan 8.150 nan 0.000 0.445 76 Q N -0.441 119.163 119.800 -0.326 0.000 2.079 76 Q HA -0.107 4.229 4.340 -0.007 0.000 0.200 76 Q C 2.480 178.416 176.000 -0.107 0.000 0.974 76 Q CA 1.636 57.294 55.803 -0.241 0.000 0.840 76 Q CB -0.190 28.294 28.738 -0.424 0.000 0.898 76 Q HN 0.659 nan 8.270 nan 0.000 0.430 77 S N 0.423 116.008 115.700 -0.190 0.000 2.356 77 S HA -0.144 4.322 4.470 -0.007 0.000 0.223 77 S C 1.976 176.604 174.600 0.047 0.000 1.032 77 S CA 1.168 59.318 58.200 -0.084 0.000 1.005 77 S CB -0.700 62.427 63.200 -0.122 0.000 0.867 77 S HN 0.644 nan 8.310 nan 0.000 0.449 78 G N 1.265 110.102 108.800 0.062 0.000 2.469 78 G HA2 -0.136 3.820 3.960 -0.007 0.000 0.219 78 G HA3 -0.136 3.820 3.960 -0.007 0.000 0.219 78 G C 1.444 176.436 174.900 0.155 0.000 1.150 78 G CA 1.084 46.284 45.100 0.167 0.000 0.763 78 G HN 0.573 nan 8.290 nan 0.000 0.561 79 G N 0.077 109.007 108.800 0.217 0.000 2.422 79 G HA2 -0.163 3.793 3.960 -0.007 0.000 0.218 79 G HA3 -0.163 3.793 3.960 -0.007 0.000 0.218 79 G C 1.623 176.561 174.900 0.064 0.000 1.146 79 G CA 0.806 45.988 45.100 0.137 0.000 0.769 79 G HN 0.389 nan 8.290 nan 0.000 0.547 80 F N 0.573 120.496 119.950 -0.045 0.000 2.134 80 F HA 0.003 4.525 4.527 -0.008 0.000 0.299 80 F C 2.327 178.075 175.800 -0.087 0.000 1.097 80 F CA 1.202 59.163 58.000 -0.065 0.000 1.264 80 F CB -0.076 38.866 39.000 -0.095 0.000 1.001 80 F HN 0.125 nan 8.300 nan 0.000 0.479 81 L N 0.832 122.149 121.223 0.157 0.000 2.012 81 L HA -0.100 4.236 4.340 -0.007 0.000 0.210 81 L C 2.479 179.139 176.870 -0.350 0.000 1.073 81 L CA 2.136 56.974 54.840 -0.003 0.000 0.748 81 L CB -1.419 40.661 42.059 0.036 0.000 0.891 81 L HN 0.155 nan 8.230 nan 0.000 0.431 82 A N -0.805 121.662 122.820 -0.588 0.000 1.865 82 A HA -0.302 4.014 4.320 -0.007 0.000 0.217 82 A C 2.316 179.373 177.584 -0.878 0.000 1.191 82 A CA 2.172 53.365 52.037 -1.407 0.000 0.623 82 A CB -1.338 16.915 19.000 -1.246 0.000 0.826 82 A HN 0.579 nan 8.150 nan 0.000 0.444 83 F N 1.725 121.383 119.950 -0.486 0.000 2.075 83 F HA -0.192 4.331 4.527 -0.006 0.000 0.297 83 F C 2.794 178.506 175.800 -0.147 0.000 1.113 83 F CA 2.668 60.556 58.000 -0.185 0.000 1.218 83 F CB -0.621 38.265 39.000 -0.190 0.000 0.984 83 F HN 0.336 nan 8.300 nan 0.000 0.472 84 T N -2.714 111.742 114.554 -0.164 0.000 2.915 84 T HA -0.123 4.223 4.350 -0.007 0.000 0.269 84 T C 2.100 176.695 174.700 -0.176 0.000 1.071 84 T CA 1.316 63.313 62.100 -0.172 0.000 1.132 84 T CB -0.792 67.944 68.868 -0.219 0.000 0.878 84 T HN 0.250 nan 8.240 nan 0.000 0.479 85 S N 1.443 117.003 115.700 -0.234 0.000 2.382 85 S HA 0.107 4.573 4.470 -0.007 0.000 0.228 85 S C 1.835 176.319 174.600 -0.192 0.000 1.027 85 S CA 1.108 59.213 58.200 -0.159 0.000 0.991 85 S CB -0.381 62.736 63.200 -0.137 0.000 0.823 85 S HN 0.476 nan 8.310 nan 0.000 0.469 86 L N -1.448 119.552 121.223 -0.371 0.000 2.253 86 L HA 0.150 4.486 4.340 -0.007 0.000 0.205 86 L C 1.789 178.194 176.870 -0.775 0.000 1.078 86 L CA 0.574 55.039 54.840 -0.625 0.000 0.805 86 L CB -0.085 41.374 42.059 -0.999 0.000 0.963 86 L HN 0.398 nan 8.230 nan 0.000 0.459 87 W N 0.151 121.144 121.300 -0.512 0.000 2.870 87 W HA 0.403 5.059 4.660 -0.007 0.000 0.358 87 W C 1.096 177.464 176.519 -0.252 0.000 1.043 87 W CA 0.580 57.650 57.345 -0.458 0.000 1.692 87 W CB -0.085 28.899 29.460 -0.793 0.000 1.100 87 W HN 0.191 nan 8.180 nan 0.000 0.557 88 G N 1.988 110.771 108.800 -0.028 0.000 2.641 88 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.254 88 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.254 88 G C -0.753 174.258 174.900 0.186 0.000 1.315 88 G CA -0.329 44.828 45.100 0.095 0.000 0.907 88 G HN 0.095 nan 8.290 nan 0.000 0.572 89 F N 2.496 122.524 119.950 0.129 0.000 2.600 89 F HA 0.465 4.988 4.527 -0.007 0.000 0.345 89 F C 0.443 176.345 175.800 0.169 0.000 1.271 89 F CA -0.004 58.087 58.000 0.152 0.000 1.138 89 F CB 0.281 39.427 39.000 0.243 0.000 1.449 89 F HN 0.348 nan 8.300 nan 0.000 0.645 90 D N 7.609 127.972 120.400 -0.060 0.000 2.432 90 D HA 0.271 4.907 4.640 -0.007 0.000 0.265 90 D C -2.002 174.182 176.300 -0.194 0.000 1.160 90 D CA -2.184 51.792 54.000 -0.040 0.000 0.911 90 D CB 1.469 42.334 40.800 0.109 0.000 1.052 90 D HN 0.189 nan 8.370 nan 0.000 0.508 91 P HA -0.128 nan 4.420 nan 0.000 0.216 91 P C 1.060 178.223 177.300 -0.227 0.000 1.150 91 P CA 1.066 63.952 63.100 -0.356 0.000 0.843 91 P CB 0.567 32.107 31.700 -0.266 0.000 0.787 92 E N -0.745 119.368 120.200 -0.145 0.000 2.058 92 E HA -0.153 4.193 4.350 -0.007 0.000 0.194 92 E C 1.991 178.500 176.600 -0.152 0.000 0.997 92 E CA 1.023 57.353 56.400 -0.117 0.000 0.801 92 E CB -0.475 29.183 29.700 -0.069 0.000 0.746 92 E HN 0.264 nan 8.360 nan 0.000 0.450 93 I N 0.630 121.102 120.570 -0.163 0.000 2.406 93 I HA -0.155 4.011 4.170 -0.007 0.000 0.249 93 I C 2.508 178.456 176.117 -0.282 0.000 1.122 93 I CA 0.497 61.648 61.300 -0.248 0.000 1.431 93 I CB -0.274 37.469 38.000 -0.428 0.000 1.087 93 I HN 0.072 nan 8.210 nan 0.000 0.424 94 A N 1.118 123.725 122.820 -0.355 0.000 1.917 94 A HA -0.303 4.013 4.320 -0.007 0.000 0.219 94 A C 2.332 179.612 177.584 -0.507 0.000 1.182 94 A CA 2.072 53.576 52.037 -0.887 0.000 0.633 94 A CB -0.624 17.694 19.000 -1.138 0.000 0.819 94 A HN 0.378 nan 8.150 nan 0.000 0.448 95 K N -0.329 119.870 120.400 -0.336 0.000 2.442 95 K HA -0.116 4.200 4.320 -0.007 0.000 0.198 95 K C 1.440 177.928 176.600 -0.186 0.000 1.044 95 K CA 1.651 57.802 56.287 -0.227 0.000 0.948 95 K CB -0.185 32.212 32.500 -0.170 0.000 0.762 95 K HN 0.669 nan 8.250 nan 0.000 0.472 96 T N -2.991 111.440 114.554 -0.205 0.000 3.054 96 T HA 0.242 4.588 4.350 -0.007 0.000 0.255 96 T C 0.211 174.820 174.700 -0.151 0.000 1.035 96 T CA -0.467 61.538 62.100 -0.159 0.000 0.941 96 T CB 0.344 69.120 68.868 -0.154 0.000 1.026 96 T HN -0.126 nan 8.240 nan 0.000 0.533 97 K N 0.685 120.973 120.400 -0.186 0.000 2.267 97 K HA 0.734 5.049 4.320 -0.007 0.000 0.246 97 K C -1.458 175.078 176.600 -0.107 0.000 0.954 97 K CA -1.077 55.134 56.287 -0.127 0.000 0.824 97 K CB 1.782 34.214 32.500 -0.114 0.000 1.167 97 K HN 0.125 nan 8.250 nan 0.000 0.431 98 I N 2.491 123.043 120.570 -0.029 0.000 2.607 98 I HA 0.314 4.480 4.170 -0.007 0.000 0.290 98 I C -1.326 174.833 176.117 0.071 0.000 1.129 98 I CA -0.892 60.407 61.300 -0.001 0.000 1.042 98 I CB 2.084 40.085 38.000 0.002 0.000 1.242 98 I HN 0.266 nan 8.210 nan 0.000 0.421 99 V N 8.421 128.391 119.914 0.094 0.000 2.406 99 V HA 0.227 4.343 4.120 -0.007 0.000 0.272 99 V C -0.723 175.481 176.094 0.184 0.000 1.043 99 V CA -0.338 62.025 62.300 0.106 0.000 0.915 99 V CB 1.029 32.904 31.823 0.087 0.000 0.988 99 V HN 0.580 nan 8.190 nan 0.000 0.466 100 Y N 5.228 125.521 120.300 -0.011 0.000 2.341 100 Y HA 0.596 5.141 4.550 -0.009 0.000 0.338 100 Y C -0.585 175.300 175.900 -0.025 0.000 0.965 100 Y CA -0.936 57.196 58.100 0.053 0.000 1.108 100 Y CB 1.337 39.814 38.460 0.029 0.000 1.180 100 Y HN 0.540 nan 8.280 nan 0.000 0.458 101 F N 6.592 126.488 119.950 -0.090 0.000 2.420 101 F HA 0.255 4.777 4.527 -0.008 0.000 0.352 101 F C 0.853 176.675 175.800 0.036 0.000 1.108 101 F CA -0.020 57.978 58.000 -0.004 0.000 1.162 101 F CB 1.385 40.357 39.000 -0.046 0.000 1.118 101 F HN 0.638 nan 8.300 nan 0.000 0.510 102 M N 0.733 120.468 119.600 0.226 0.000 2.429 102 M HA 0.079 4.555 4.480 -0.007 0.000 0.265 102 M C 0.404 176.804 176.300 0.167 0.000 1.120 102 M CA 0.700 56.127 55.300 0.211 0.000 1.173 102 M CB 0.171 32.864 32.600 0.155 0.000 1.343 102 M HN 0.621 nan 8.290 nan 0.000 0.464 103 T N -1.096 113.564 114.554 0.176 0.000 2.896 103 T HA 0.764 5.110 4.350 -0.007 0.000 0.297 103 T C -0.718 174.074 174.700 0.152 0.000 1.108 103 T CA -0.829 61.353 62.100 0.136 0.000 1.004 103 T CB 2.217 71.146 68.868 0.102 0.000 1.159 103 T HN 0.068 nan 8.240 nan 0.000 0.499 104 I N 1.297 121.921 120.570 0.090 0.000 2.569 104 I HA 0.516 4.682 4.170 -0.007 0.000 0.290 104 I C -1.112 175.024 176.117 0.032 0.000 1.088 104 I CA -0.718 60.615 61.300 0.056 0.000 1.047 104 I CB 2.168 40.175 38.000 0.013 0.000 1.237 104 I HN 0.682 nan 8.210 nan 0.000 0.421 105 D N 5.371 125.784 120.400 0.022 0.000 2.596 105 D HA 0.301 4.937 4.640 -0.007 0.000 0.234 105 D C -0.692 175.599 176.300 -0.016 0.000 1.181 105 D CA -0.600 53.405 54.000 0.008 0.000 0.856 105 D CB 2.537 43.350 40.800 0.023 0.000 1.498 105 D HN 0.437 nan 8.370 nan 0.000 0.446 106 K N -0.216 120.167 120.400 -0.028 0.000 3.096 106 K HA -0.139 4.177 4.320 -0.007 0.000 0.266 106 K C -0.351 176.196 176.600 -0.089 0.000 1.043 106 K CA 0.088 56.349 56.287 -0.044 0.000 0.758 106 K CB -1.500 30.987 32.500 -0.021 0.000 1.260 106 K HN 0.185 nan 8.250 nan 0.000 0.481 107 V N 1.095 120.926 119.914 -0.138 0.000 2.555 107 V HA 0.176 4.292 4.120 -0.007 0.000 0.286 107 V C 0.518 176.392 176.094 -0.367 0.000 1.044 107 V CA 0.132 62.265 62.300 -0.277 0.000 1.026 107 V CB 1.293 32.917 31.823 -0.332 0.000 0.981 107 V HN 0.226 nan 8.190 nan 0.000 0.480 108 K N 4.344 124.484 120.400 -0.432 0.000 2.482 108 K HA 0.560 4.876 4.320 -0.007 0.000 0.251 108 K C -1.682 174.670 176.600 -0.413 0.000 0.936 108 K CA -0.585 55.492 56.287 -0.350 0.000 0.791 108 K CB 1.536 33.955 32.500 -0.134 0.000 1.213 108 K HN 0.495 nan 8.250 nan 0.000 0.428 109 F N 3.838 123.815 119.950 0.045 0.000 2.411 109 F HA 0.439 4.962 4.527 -0.007 0.000 0.352 109 F C 1.302 177.134 175.800 0.053 0.000 1.123 109 F CA -0.690 57.343 58.000 0.056 0.000 1.044 109 F CB 1.566 40.605 39.000 0.065 0.000 1.135 109 F HN 0.470 nan 8.300 nan 0.000 0.461 110 R N 2.498 123.130 120.500 0.221 0.000 2.164 110 R HA 0.408 4.744 4.340 -0.007 0.000 0.198 110 R C -0.176 176.200 176.300 0.127 0.000 1.028 110 R CA 0.474 56.655 56.100 0.135 0.000 1.083 110 R CB 0.672 31.025 30.300 0.088 0.000 1.026 110 R HN 0.469 nan 8.270 nan 0.000 0.514 111 I N 2.620 123.274 120.570 0.140 0.000 2.569 111 I HA 0.296 4.462 4.170 -0.007 0.000 0.290 111 I C -2.462 173.730 176.117 0.125 0.000 1.088 111 I CA -2.657 58.709 61.300 0.110 0.000 1.047 111 I CB 2.523 40.572 38.000 0.081 0.000 1.237 111 I HN -0.137 nan 8.210 nan 0.000 0.421 112 P HA 0.122 nan 4.420 nan 0.000 0.271 112 P C -0.634 176.744 177.300 0.130 0.000 1.216 112 P CA -0.113 63.061 63.100 0.124 0.000 0.771 112 P CB 1.055 32.827 31.700 0.120 0.000 0.864 113 V N 3.745 123.761 119.914 0.170 0.000 2.439 113 V HA 0.438 4.554 4.120 -0.007 0.000 0.282 113 V C 0.834 177.059 176.094 0.218 0.000 1.039 113 V CA 0.009 62.412 62.300 0.172 0.000 0.913 113 V CB 1.247 33.190 31.823 0.198 0.000 0.983 113 V HN 0.847 nan 8.190 nan 0.000 0.460 114 T N 3.477 118.105 114.554 0.124 0.000 2.901 114 T HA 0.630 4.976 4.350 -0.007 0.000 0.293 114 T C -3.090 171.600 174.700 -0.016 0.000 1.084 114 T CA -2.630 59.515 62.100 0.075 0.000 1.008 114 T CB 2.085 70.978 68.868 0.040 0.000 1.170 114 T HN 0.323 nan 8.240 nan 0.000 0.509 115 P HA 0.270 nan 4.420 nan 0.000 0.263 115 P C 1.153 178.419 177.300 -0.056 0.000 1.175 115 P CA 1.616 64.633 63.100 -0.137 0.000 0.761 115 P CB 0.085 31.680 31.700 -0.174 0.000 0.794 116 G N 1.748 110.529 108.800 -0.033 0.000 2.232 116 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.226 116 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.226 116 G C -0.099 174.781 174.900 -0.033 0.000 0.996 116 G CA -0.340 44.744 45.100 -0.027 0.000 0.626 116 G HN 0.502 nan 8.290 nan 0.000 0.509 117 D N 0.302 120.678 120.400 -0.039 0.000 2.304 117 D HA 0.470 5.106 4.640 -0.007 0.000 0.247 117 D C 0.640 176.895 176.300 -0.075 0.000 1.089 117 D CA -0.173 53.795 54.000 -0.053 0.000 0.910 117 D CB 0.945 41.718 40.800 -0.045 0.000 1.199 117 D HN 0.378 nan 8.370 nan 0.000 0.426 118 R N 2.629 123.073 120.500 -0.094 0.000 2.233 118 R HA 0.259 4.595 4.340 -0.007 0.000 0.334 118 R C -0.969 175.246 176.300 -0.141 0.000 1.037 118 R CA -0.779 55.248 56.100 -0.122 0.000 0.920 118 R CB 0.119 30.291 30.300 -0.212 0.000 1.137 118 R HN 0.213 nan 8.270 nan 0.000 0.492 119 L N 4.408 125.530 121.223 -0.168 0.000 2.312 119 L HA 0.234 4.570 4.340 -0.007 0.000 0.287 119 L C -0.303 176.318 176.870 -0.415 0.000 1.091 119 L CA 0.330 55.010 54.840 -0.266 0.000 0.846 119 L CB 0.847 42.704 42.059 -0.337 0.000 1.219 119 L HN 0.598 nan 8.230 nan 0.000 0.439 120 E N 4.325 124.376 120.200 -0.248 0.000 2.167 120 E HA 0.175 4.521 4.350 -0.007 0.000 0.284 120 E C -1.381 175.158 176.600 -0.103 0.000 1.016 120 E CA -0.524 55.775 56.400 -0.168 0.000 0.817 120 E CB 0.510 30.212 29.700 0.004 0.000 1.080 120 E HN 0.581 nan 8.360 nan 0.000 0.397 121 Y N 3.422 123.766 120.300 0.074 0.000 2.341 121 Y HA 0.219 4.765 4.550 -0.007 0.000 0.340 121 Y C 0.184 176.074 175.900 -0.018 0.000 0.997 121 Y CA -0.771 57.368 58.100 0.065 0.000 1.149 121 Y CB 0.926 39.395 38.460 0.013 0.000 1.171 121 Y HN 0.420 nan 8.280 nan 0.000 0.494 122 H N 5.232 124.413 119.070 0.185 0.000 2.685 122 H HA 0.320 4.872 4.556 -0.007 0.000 0.307 122 H C -0.942 174.456 175.328 0.117 0.000 1.017 122 H CA -0.569 55.553 56.048 0.124 0.000 1.237 122 H CB 1.179 30.992 29.762 0.086 0.000 1.409 122 H HN 0.409 nan 8.280 nan 0.000 0.488 123 L N 2.855 124.185 121.223 0.178 0.000 2.346 123 L HA 0.427 4.763 4.340 -0.007 0.000 0.274 123 L C 0.248 177.205 176.870 0.145 0.000 1.007 123 L CA -0.459 54.471 54.840 0.151 0.000 0.818 123 L CB 2.159 44.294 42.059 0.126 0.000 1.284 123 L HN 0.622 nan 8.230 nan 0.000 0.424 124 E N 1.136 121.423 120.200 0.145 0.000 2.340 124 E HA 0.425 4.771 4.350 -0.007 0.000 0.273 124 E C -1.200 175.494 176.600 0.156 0.000 0.891 124 E CA -0.827 55.657 56.400 0.140 0.000 0.757 124 E CB 3.148 32.920 29.700 0.121 0.000 1.231 124 E HN 0.193 nan 8.360 nan 0.000 0.439 125 V N 4.253 124.270 119.914 0.171 0.000 2.427 125 V HA 0.038 4.154 4.120 -0.007 0.000 0.268 125 V C 1.105 177.281 176.094 0.138 0.000 1.046 125 V CA 0.281 62.701 62.300 0.201 0.000 0.970 125 V CB 0.163 32.137 31.823 0.251 0.000 1.001 125 V HN 0.688 nan 8.190 nan 0.000 0.476 126 L N 3.230 124.525 121.223 0.120 0.000 2.202 126 L HA 0.281 4.617 4.340 -0.007 0.000 0.205 126 L C 1.024 177.918 176.870 0.040 0.000 1.083 126 L CA 0.850 55.735 54.840 0.075 0.000 0.790 126 L CB 0.011 42.112 42.059 0.070 0.000 0.942 126 L HN 0.576 nan 8.230 nan 0.000 0.452 127 K N -0.238 120.180 120.400 0.030 0.000 2.557 127 K HA 0.344 4.660 4.320 -0.007 0.000 0.257 127 K C -1.645 174.880 176.600 -0.125 0.000 0.933 127 K CA -0.612 55.642 56.287 -0.054 0.000 0.820 127 K CB 1.757 34.217 32.500 -0.067 0.000 1.330 127 K HN 0.158 nan 8.250 nan 0.000 0.432 128 H N 0.968 119.789 119.070 -0.416 0.000 2.865 128 H HA 0.550 5.101 4.556 -0.007 0.000 0.362 128 H C -1.658 173.327 175.328 -0.571 0.000 1.114 128 H CA -0.925 54.650 56.048 -0.788 0.000 1.208 128 H CB 1.931 30.687 29.762 -1.677 0.000 1.727 128 H HN 0.293 nan 8.280 nan 0.000 0.534 129 K N 3.745 123.824 120.400 -0.535 0.000 2.687 129 K HA 0.406 4.722 4.320 -0.007 0.000 0.249 129 K C 0.475 176.944 176.600 -0.219 0.000 0.994 129 K CA 0.388 56.449 56.287 -0.377 0.000 0.913 129 K CB 1.209 33.546 32.500 -0.271 0.000 1.202 129 K HN 1.187 nan 8.250 nan 0.000 0.460 130 G N 4.320 113.035 108.800 -0.141 0.000 2.565 130 G HA2 -0.342 3.614 3.960 -0.007 0.000 0.295 130 G HA3 -0.342 3.614 3.960 -0.007 0.000 0.295 130 G C 0.677 175.639 174.900 0.103 0.000 1.165 130 G CA 0.490 45.575 45.100 -0.024 0.000 0.977 130 G HN 0.515 nan 8.290 nan 0.000 0.546 131 M N -0.010 119.671 119.600 0.134 0.000 2.556 131 M HA 0.361 4.837 4.480 -0.007 0.000 0.245 131 M C 0.952 177.446 176.300 0.323 0.000 1.128 131 M CA 0.530 55.990 55.300 0.268 0.000 1.069 131 M CB -0.301 32.410 32.600 0.186 0.000 1.469 131 M HN 0.299 nan 8.290 nan 0.000 0.494 132 I N 0.078 120.732 120.570 0.141 0.000 2.312 132 I HA 0.101 4.267 4.170 -0.007 0.000 0.291 132 I C -1.076 175.039 176.117 -0.004 0.000 1.031 132 I CA 0.220 61.575 61.300 0.093 0.000 1.293 132 I CB 0.527 38.530 38.000 0.005 0.000 1.403 132 I HN 0.077 nan 8.210 nan 0.000 0.484 133 W N 5.715 127.005 121.300 -0.015 0.000 2.600 133 W HA 0.565 5.221 4.660 -0.007 0.000 0.325 133 W C -0.245 176.280 176.519 0.010 0.000 1.034 133 W CA -0.622 56.732 57.345 0.014 0.000 1.226 133 W CB 1.224 30.681 29.460 -0.005 0.000 1.379 133 W HN 0.306 nan 8.180 nan 0.000 0.466 134 Q N 3.291 123.207 119.800 0.194 0.000 2.348 134 Q HA 0.595 4.931 4.340 -0.007 0.000 0.265 134 Q C -0.804 175.316 176.000 0.200 0.000 0.998 134 Q CA -0.553 55.346 55.803 0.160 0.000 0.831 134 Q CB 1.394 30.180 28.738 0.080 0.000 1.251 134 Q HN 0.479 nan 8.270 nan 0.000 0.456 135 V N 0.298 120.349 119.914 0.229 0.000 3.001 135 V HA 1.075 5.191 4.120 -0.007 0.000 0.314 135 V C -0.311 175.884 176.094 0.167 0.000 1.099 135 V CA -0.418 62.012 62.300 0.217 0.000 0.989 135 V CB 1.861 33.839 31.823 0.258 0.000 1.040 135 V HN 0.717 nan 8.190 nan 0.000 0.434 136 G N -0.534 108.348 108.800 0.137 0.000 2.704 136 G HA2 0.939 4.895 3.960 -0.007 0.000 0.293 136 G HA3 0.939 4.895 3.960 -0.007 0.000 0.293 136 G C -0.398 174.565 174.900 0.104 0.000 1.421 136 G CA 0.028 45.191 45.100 0.104 0.000 0.870 136 G HN 1.878 nan 8.290 nan 0.000 0.492 137 G N -1.064 107.790 108.800 0.090 0.000 2.455 137 G HA2 0.717 4.673 3.960 -0.007 0.000 0.223 137 G HA3 0.717 4.673 3.960 -0.007 0.000 0.223 137 G C -0.504 174.454 174.900 0.097 0.000 1.226 137 G CA 1.016 46.179 45.100 0.106 0.000 0.948 137 G HN 1.915 nan 8.290 nan 0.000 0.478 138 T N -2.348 112.288 114.554 0.138 0.000 2.883 138 T HA 0.861 5.207 4.350 -0.007 0.000 0.301 138 T C -0.376 174.448 174.700 0.207 0.000 1.158 138 T CA 0.289 62.462 62.100 0.122 0.000 1.007 138 T CB 1.721 70.616 68.868 0.046 0.000 1.186 138 T HN 2.142 nan 8.240 nan 0.000 0.499 139 A N 1.436 124.372 122.820 0.192 0.000 2.305 139 A HA 0.748 5.064 4.320 -0.007 0.000 0.322 139 A C -0.310 177.344 177.584 0.118 0.000 1.187 139 A CA -0.731 51.432 52.037 0.210 0.000 0.825 139 A CB 0.863 20.013 19.000 0.250 0.000 1.164 139 A HN 0.818 nan 8.150 nan 0.000 0.498 140 Q N 0.543 120.397 119.800 0.090 0.000 2.394 140 Q HA 0.643 4.979 4.340 -0.007 0.000 0.273 140 Q C -1.504 174.498 176.000 0.003 0.000 1.089 140 Q CA -0.802 55.022 55.803 0.035 0.000 0.812 140 Q CB 2.884 31.622 28.738 -0.000 0.000 1.353 140 Q HN 0.505 nan 8.270 nan 0.000 0.438 141 V N 2.141 122.052 119.914 -0.005 0.000 2.577 141 V HA 0.192 4.308 4.120 -0.007 0.000 0.303 141 V C -0.672 175.408 176.094 -0.024 0.000 1.042 141 V CA -0.701 61.584 62.300 -0.025 0.000 0.872 141 V CB 1.829 33.643 31.823 -0.016 0.000 0.998 141 V HN 0.893 nan 8.190 nan 0.000 0.423 142 D N 3.893 124.271 120.400 -0.037 0.000 2.708 142 D HA -0.204 4.432 4.640 -0.007 0.000 0.236 142 D C 1.340 177.625 176.300 -0.026 0.000 1.146 142 D CA 1.577 55.557 54.000 -0.033 0.000 0.662 142 D CB -0.987 39.796 40.800 -0.027 0.000 1.059 142 D HN 1.515 nan 8.370 nan 0.000 0.428 143 G N -0.748 108.037 108.800 -0.026 0.000 2.166 143 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.260 143 G HA3 -0.362 3.594 3.960 -0.007 0.000 0.260 143 G C 0.230 175.106 174.900 -0.040 0.000 0.986 143 G CA 0.732 45.811 45.100 -0.035 0.000 0.683 143 G HN 0.380 nan 8.290 nan 0.000 0.527 144 K N 0.490 120.874 120.400 -0.026 0.000 2.206 144 K HA 0.508 4.824 4.320 -0.007 0.000 0.264 144 K C 0.374 176.969 176.600 -0.009 0.000 0.967 144 K CA -0.759 55.519 56.287 -0.016 0.000 0.844 144 K CB 2.366 34.865 32.500 -0.002 0.000 1.099 144 K HN 0.039 nan 8.250 nan 0.000 0.441 145 V N 4.220 124.128 119.914 -0.010 0.000 2.425 145 V HA -0.052 4.064 4.120 -0.007 0.000 0.276 145 V C 1.546 177.665 176.094 0.043 0.000 1.017 145 V CA 0.127 62.431 62.300 0.007 0.000 1.062 145 V CB 0.400 32.221 31.823 -0.003 0.000 0.997 145 V HN 0.670 nan 8.190 nan 0.000 0.476 146 V N 2.364 122.321 119.914 0.071 0.000 3.431 146 V HA 0.721 4.837 4.120 -0.007 0.000 0.253 146 V C 0.667 176.864 176.094 0.172 0.000 1.184 146 V CA 0.822 63.190 62.300 0.113 0.000 1.104 146 V CB 0.122 32.014 31.823 0.114 0.000 0.799 146 V HN 0.902 nan 8.190 nan 0.000 0.462 147 A N -0.063 122.848 122.820 0.151 0.000 2.612 147 A HA 0.818 5.134 4.320 -0.007 0.000 0.293 147 A C -1.195 176.426 177.584 0.062 0.000 1.075 147 A CA -0.737 51.386 52.037 0.144 0.000 0.680 147 A CB 1.488 20.655 19.000 0.278 0.000 1.279 147 A HN 0.466 nan 8.150 nan 0.000 0.411 148 E N -0.255 119.932 120.200 -0.021 0.000 2.317 148 E HA 0.744 5.090 4.350 -0.007 0.000 0.270 148 E C -0.639 175.920 176.600 -0.067 0.000 0.885 148 E CA -0.868 55.519 56.400 -0.022 0.000 0.760 148 E CB 2.482 32.164 29.700 -0.030 0.000 1.227 148 E HN 1.301 nan 8.360 nan 0.000 0.434 149 A N 1.985 124.790 122.820 -0.024 0.000 2.604 149 A HA 0.574 4.890 4.320 -0.007 0.000 0.295 149 A C -1.466 176.124 177.584 0.009 0.000 1.067 149 A CA -0.724 51.292 52.037 -0.035 0.000 0.683 149 A CB 1.699 20.672 19.000 -0.045 0.000 1.281 149 A HN 0.590 nan 8.150 nan 0.000 0.407 150 E N -0.167 120.042 120.200 0.015 0.000 2.266 150 E HA 0.679 5.025 4.350 -0.007 0.000 0.268 150 E C -1.693 174.955 176.600 0.080 0.000 0.879 150 E CA -0.647 55.786 56.400 0.056 0.000 0.762 150 E CB 2.272 32.001 29.700 0.049 0.000 1.199 150 E HN 0.577 nan 8.360 nan 0.000 0.422 151 L N 0.473 121.786 121.223 0.150 0.000 2.506 151 L HA 0.569 4.905 4.340 -0.007 0.000 0.257 151 L C -0.887 176.171 176.870 0.314 0.000 0.964 151 L CA -0.933 54.058 54.840 0.251 0.000 0.836 151 L CB 1.349 43.570 42.059 0.271 0.000 1.384 151 L HN 0.256 nan 8.230 nan 0.000 0.410 152 K N 1.184 121.754 120.400 0.284 0.000 2.244 152 K HA 0.936 5.252 4.320 -0.007 0.000 0.260 152 K C -1.088 175.510 176.600 -0.003 0.000 0.951 152 K CA -0.381 55.998 56.287 0.152 0.000 0.826 152 K CB 1.850 34.414 32.500 0.107 0.000 1.108 152 K HN 0.956 nan 8.250 nan 0.000 0.433 153 A N 4.101 126.778 122.820 -0.239 0.000 2.346 153 A HA 0.730 5.046 4.320 -0.007 0.000 0.313 153 A C -1.226 176.254 177.584 -0.173 0.000 1.140 153 A CA -0.973 50.675 52.037 -0.647 0.000 0.826 153 A CB 1.449 19.649 19.000 -1.333 0.000 1.332 153 A HN 0.827 nan 8.150 nan 0.000 0.457 154 M N 1.976 121.502 119.600 -0.124 0.000 2.204 154 M HA 0.449 4.925 4.480 -0.007 0.000 0.293 154 M C -1.788 174.549 176.300 0.063 0.000 0.994 154 M CA -0.744 54.579 55.300 0.039 0.000 0.925 154 M CB 1.008 33.648 32.600 0.067 0.000 1.577 154 M HN 0.486 nan 8.290 nan 0.000 0.439 155 I N 4.545 125.190 120.570 0.126 0.000 2.347 155 I HA 0.398 4.564 4.170 -0.007 0.000 0.294 155 I C 0.484 176.681 176.117 0.133 0.000 1.090 155 I CA -0.086 61.306 61.300 0.153 0.000 1.314 155 I CB -0.650 37.505 38.000 0.258 0.000 1.423 155 I HN 0.739 nan 8.210 nan 0.000 0.503 156 A N 5.476 128.349 122.820 0.089 0.000 2.299 156 A HA 0.604 4.920 4.320 -0.007 0.000 0.332 156 A C 0.018 177.619 177.584 0.027 0.000 1.131 156 A CA -0.607 51.455 52.037 0.041 0.000 0.844 156 A CB 0.905 19.901 19.000 -0.007 0.000 1.251 156 A HN 0.597 nan 8.150 nan 0.000 0.486 157 E N -0.342 119.860 120.200 0.003 0.000 2.360 157 E HA 0.237 4.583 4.350 -0.007 0.000 0.269 157 E C 1.032 177.614 176.600 -0.030 0.000 1.022 157 E CA 0.097 56.488 56.400 -0.015 0.000 0.887 157 E CB 0.638 30.329 29.700 -0.015 0.000 0.990 157 E HN 0.552 nan 8.360 nan 0.000 0.426 158 R N 2.174 122.647 120.500 -0.045 0.000 2.115 158 R HA 0.003 4.339 4.340 -0.007 0.000 0.226 158 R C 0.019 176.294 176.300 -0.042 0.000 1.100 158 R CA 1.083 57.154 56.100 -0.048 0.000 0.980 158 R CB 0.341 30.599 30.300 -0.070 0.000 0.875 158 R HN 0.604 nan 8.270 nan 0.000 0.445 159 E N 0.000 120.175 120.200 -0.041 0.000 2.725 159 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 159 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 159 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440