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 3fa9_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI DTMTADDVVC TKVFVRE 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.385 177.300 0.142 0.000 1.155 1 P CA 0.000 63.130 63.100 0.049 0.000 0.800 1 P CB 0.000 31.688 31.700 -0.020 0.000 0.726 2 N N 0.054 118.828 118.700 0.123 0.000 2.426 2 N HA 0.284 5.028 4.740 0.005 0.000 0.257 2 N C 0.087 175.765 175.510 0.280 0.000 1.002 2 N CA -0.370 52.805 53.050 0.208 0.000 0.942 2 N CB 0.053 38.618 38.487 0.130 0.000 1.112 2 N HN 0.279 nan 8.380 nan 0.000 0.499 3 F N 0.643 120.783 119.950 0.315 0.000 2.558 3 F HA 0.129 4.658 4.527 0.005 0.000 0.298 3 F C 1.444 177.556 175.800 0.519 0.000 1.119 3 F CA 0.208 58.465 58.000 0.428 0.000 1.451 3 F CB -0.098 39.186 39.000 0.474 0.000 1.091 3 F HN 0.279 nan 8.300 nan 0.000 0.563 4 S N 0.183 116.161 115.700 0.463 0.000 2.558 4 S HA 0.402 4.875 4.470 0.005 0.000 0.291 4 S C 0.606 175.343 174.600 0.230 0.000 1.306 4 S CA 0.679 59.063 58.200 0.306 0.000 1.056 4 S CB 0.021 63.308 63.200 0.145 0.000 0.836 4 S HN 0.614 nan 8.310 nan 0.000 0.504 5 G N 3.090 111.970 108.800 0.133 0.000 2.362 5 G HA2 0.060 4.023 3.960 0.005 0.000 0.288 5 G HA3 0.060 4.023 3.960 0.005 0.000 0.288 5 G C -1.866 172.899 174.900 -0.224 0.000 1.305 5 G CA -0.978 44.013 45.100 -0.181 0.000 0.910 5 G HN 0.565 nan 8.290 nan 0.000 0.518 6 N N -0.042 118.416 118.700 -0.404 0.000 2.407 6 N HA 0.496 5.239 4.740 0.005 0.000 0.277 6 N C -1.443 173.865 175.510 -0.336 0.000 0.995 6 N CA -0.184 52.737 53.050 -0.216 0.000 0.903 6 N CB 1.569 39.994 38.487 -0.104 0.000 1.218 6 N HN 0.435 nan 8.380 nan 0.000 0.487 7 W N 2.575 123.881 121.300 0.009 0.000 2.475 7 W HA 0.361 5.024 4.660 0.004 0.000 0.317 7 W C 0.281 176.918 176.519 0.196 0.000 1.046 7 W CA -0.855 56.526 57.345 0.059 0.000 1.215 7 W CB 1.230 30.636 29.460 -0.089 0.000 1.335 7 W HN 0.253 nan 8.180 nan 0.000 0.471 8 K N 3.262 123.932 120.400 0.451 0.000 2.207 8 K HA 0.702 5.025 4.320 0.005 0.000 0.255 8 K C -0.783 176.022 176.600 0.341 0.000 0.941 8 K CA -0.877 55.629 56.287 0.365 0.000 0.825 8 K CB 2.500 35.098 32.500 0.163 0.000 1.119 8 K HN 0.610 nan 8.250 nan 0.000 0.430 9 I N 4.682 125.328 120.570 0.127 0.000 2.529 9 I HA 0.034 4.207 4.170 0.005 0.000 0.284 9 I C 0.808 176.815 176.117 -0.183 0.000 1.082 9 I CA -0.394 60.694 61.300 -0.353 0.000 1.406 9 I CB 0.600 38.301 38.000 -0.497 0.000 1.405 9 I HN 0.900 nan 8.210 nan 0.000 0.548 10 I N 3.719 124.159 120.570 -0.218 0.000 4.312 10 I HA 0.405 4.578 4.170 0.005 0.000 0.324 10 I C 0.200 176.244 176.117 -0.121 0.000 1.298 10 I CA -0.150 61.084 61.300 -0.109 0.000 1.231 10 I CB 0.221 38.196 38.000 -0.041 0.000 1.152 10 I HN 0.396 nan 8.210 nan 0.000 0.421 11 R N 1.299 121.690 120.500 -0.182 0.000 2.668 11 R HA 0.643 4.986 4.340 0.005 0.000 0.272 11 R C -1.403 174.789 176.300 -0.179 0.000 1.019 11 R CA -0.332 55.686 56.100 -0.136 0.000 0.894 11 R CB 2.317 32.565 30.300 -0.087 0.000 1.228 11 R HN 0.205 nan 8.270 nan 0.000 0.460 12 S N 0.767 116.398 115.700 -0.115 0.000 2.536 12 S HA 0.489 4.962 4.470 0.005 0.000 0.271 12 S C -1.647 172.939 174.600 -0.024 0.000 1.134 12 S CA -0.606 57.539 58.200 -0.092 0.000 0.897 12 S CB 1.698 64.828 63.200 -0.117 0.000 1.094 12 S HN 0.603 nan 8.310 nan 0.000 0.473 13 E N 2.439 122.647 120.200 0.013 0.000 2.304 13 E HA 0.473 4.826 4.350 0.005 0.000 0.277 13 E C -0.671 175.974 176.600 0.074 0.000 0.898 13 E CA -0.447 55.975 56.400 0.037 0.000 0.764 13 E CB 0.757 30.469 29.700 0.021 0.000 1.216 13 E HN 0.677 nan 8.360 nan 0.000 0.419 14 N N 2.426 121.173 118.700 0.078 0.000 2.829 14 N HA -0.223 4.520 4.740 0.005 0.000 0.250 14 N C 0.133 175.710 175.510 0.111 0.000 1.090 14 N CA 0.963 54.056 53.050 0.072 0.000 0.781 14 N CB -1.434 37.083 38.487 0.050 0.000 1.124 14 N HN 0.552 nan 8.380 nan 0.000 0.559 15 F N 1.610 121.560 119.950 -0.000 0.000 2.051 15 F HA -0.082 4.446 4.527 0.001 0.000 0.296 15 F C 2.332 178.133 175.800 0.003 0.000 1.122 15 F CA 2.401 60.402 58.000 0.003 0.000 1.201 15 F CB -0.284 38.717 39.000 0.001 0.000 0.978 15 F HN 0.269 nan 8.300 nan 0.000 0.472 16 E N -0.346 119.776 120.200 -0.131 0.000 2.150 16 E HA -0.265 4.088 4.350 0.005 0.000 0.193 16 E C 2.075 178.576 176.600 -0.164 0.000 0.985 16 E CA 1.167 57.424 56.400 -0.238 0.000 0.814 16 E CB -0.186 29.464 29.700 -0.083 0.000 0.752 16 E HN 0.498 nan 8.360 nan 0.000 0.466 17 E N 0.366 120.516 120.200 -0.082 0.000 2.106 17 E HA -0.179 4.174 4.350 0.005 0.000 0.192 17 E C 1.951 178.508 176.600 -0.072 0.000 0.984 17 E CA 0.737 57.103 56.400 -0.057 0.000 0.806 17 E CB -0.249 29.438 29.700 -0.021 0.000 0.750 17 E HN 0.287 nan 8.360 nan 0.000 0.458 18 L N 0.158 121.330 121.223 -0.085 0.000 2.012 18 L HA -0.133 4.210 4.340 0.005 0.000 0.210 18 L C 2.064 178.862 176.870 -0.120 0.000 1.073 18 L CA 1.717 56.510 54.840 -0.079 0.000 0.748 18 L CB -0.419 41.609 42.059 -0.051 0.000 0.891 18 L HN 0.264 nan 8.230 nan 0.000 0.431 19 L N -0.660 120.434 121.223 -0.215 0.000 2.093 19 L HA -0.207 4.136 4.340 0.005 0.000 0.208 19 L C 2.645 179.439 176.870 -0.126 0.000 1.085 19 L CA 1.485 56.204 54.840 -0.201 0.000 0.755 19 L CB -0.673 41.200 42.059 -0.310 0.000 0.904 19 L HN 0.347 nan 8.230 nan 0.000 0.435 20 K N 0.604 120.935 120.400 -0.115 0.000 2.026 20 K HA -0.167 4.156 4.320 0.005 0.000 0.208 20 K C 1.961 178.528 176.600 -0.055 0.000 1.048 20 K CA 1.872 58.113 56.287 -0.075 0.000 0.929 20 K CB -0.033 32.429 32.500 -0.064 0.000 0.713 20 K HN 0.303 nan 8.250 nan 0.000 0.439 21 V N -0.668 119.215 119.914 -0.052 0.000 3.141 21 V HA -0.032 4.091 4.120 0.005 0.000 0.265 21 V C 1.503 177.575 176.094 -0.036 0.000 1.126 21 V CA 1.097 63.374 62.300 -0.037 0.000 1.141 21 V CB -0.364 31.441 31.823 -0.029 0.000 0.743 21 V HN 0.184 nan 8.190 nan 0.000 0.492 22 L N 1.205 122.401 121.223 -0.045 0.000 2.592 22 L HA 0.530 4.873 4.340 0.005 0.000 0.227 22 L C 1.874 178.722 176.870 -0.037 0.000 1.127 22 L CA 0.724 55.541 54.840 -0.039 0.000 0.884 22 L CB -0.157 41.877 42.059 -0.043 0.000 1.065 22 L HN 0.585 nan 8.230 nan 0.000 0.457 23 G N -0.172 108.605 108.800 -0.039 0.000 2.157 23 G HA2 -0.244 3.719 3.960 0.005 0.000 0.248 23 G HA3 -0.244 3.719 3.960 0.005 0.000 0.248 23 G C 0.256 175.134 174.900 -0.036 0.000 0.979 23 G CA -0.013 45.067 45.100 -0.033 0.000 0.650 23 G HN 0.075 nan 8.290 nan 0.000 0.529 24 V N 2.196 122.081 119.914 -0.048 0.000 2.485 24 V HA 0.328 4.451 4.120 0.005 0.000 0.287 24 V C 0.990 177.057 176.094 -0.046 0.000 1.022 24 V CA -0.088 62.182 62.300 -0.050 0.000 1.067 24 V CB 0.384 32.163 31.823 -0.074 0.000 0.967 24 V HN 0.737 nan 8.190 nan 0.000 0.479 25 N N 4.498 123.178 118.700 -0.033 0.000 2.444 25 N HA 0.076 4.819 4.740 0.005 0.000 0.255 25 N C 0.735 176.228 175.510 -0.028 0.000 1.255 25 N CA -0.077 52.957 53.050 -0.027 0.000 0.933 25 N CB 1.210 39.685 38.487 -0.019 0.000 1.143 25 N HN 0.220 nan 8.380 nan 0.000 0.453 26 V N 1.850 121.750 119.914 -0.024 0.000 2.490 26 V HA -0.232 3.891 4.120 0.005 0.000 0.250 26 V C 2.102 178.186 176.094 -0.016 0.000 1.061 26 V CA 2.061 64.348 62.300 -0.022 0.000 1.064 26 V CB -0.782 31.031 31.823 -0.017 0.000 0.670 26 V HN 0.849 nan 8.190 nan 0.000 0.461 27 M N -0.792 118.801 119.600 -0.011 0.000 2.086 27 M HA -0.184 4.299 4.480 0.005 0.000 0.261 27 M C 2.004 178.302 176.300 -0.004 0.000 1.067 27 M CA 2.259 57.556 55.300 -0.005 0.000 1.116 27 M CB -0.222 32.376 32.600 -0.003 0.000 1.348 27 M HN 0.344 nan 8.290 nan 0.000 0.407 28 L N -0.382 120.835 121.223 -0.009 0.000 2.141 28 L HA -0.166 4.177 4.340 0.005 0.000 0.209 28 L C 2.610 179.472 176.870 -0.014 0.000 1.094 28 L CA 1.028 55.862 54.840 -0.008 0.000 0.763 28 L CB -0.733 41.318 42.059 -0.013 0.000 0.908 28 L HN 0.365 nan 8.230 nan 0.000 0.437 29 R N 0.048 120.528 120.500 -0.033 0.000 2.075 29 R HA -0.104 4.239 4.340 0.005 0.000 0.232 29 R C 2.236 178.530 176.300 -0.009 0.000 1.126 29 R CA 0.837 56.904 56.100 -0.055 0.000 0.963 29 R CB -0.163 30.091 30.300 -0.077 0.000 0.858 29 R HN 0.240 nan 8.270 nan 0.000 0.435 30 K N 0.611 121.014 120.400 0.004 0.000 2.155 30 K HA -0.004 4.319 4.320 0.005 0.000 0.203 30 K C 2.055 178.678 176.600 0.037 0.000 1.052 30 K CA 0.719 57.020 56.287 0.024 0.000 0.948 30 K CB -0.125 32.384 32.500 0.015 0.000 0.728 30 K HN 0.156 nan 8.250 nan 0.000 0.448 31 I N 1.288 121.875 120.570 0.030 0.000 2.226 31 I HA -0.204 3.970 4.170 0.005 0.000 0.245 31 I C 2.342 178.497 176.117 0.062 0.000 1.100 31 I CA 1.111 62.434 61.300 0.037 0.000 1.374 31 I CB -1.186 36.830 38.000 0.026 0.000 1.057 31 I HN 0.003 nan 8.210 nan 0.000 0.413 32 A N 1.043 123.908 122.820 0.075 0.000 1.902 32 A HA -0.178 4.145 4.320 0.005 0.000 0.217 32 A C 2.449 180.179 177.584 0.244 0.000 1.181 32 A CA 2.362 54.486 52.037 0.144 0.000 0.623 32 A CB -1.081 17.981 19.000 0.104 0.000 0.818 32 A HN 0.366 nan 8.150 nan 0.000 0.443 33 V N -2.282 117.767 119.914 0.224 0.000 2.427 33 V HA -0.042 4.081 4.120 0.005 0.000 0.248 33 V C 2.513 178.675 176.094 0.114 0.000 1.051 33 V CA 1.792 64.234 62.300 0.235 0.000 1.048 33 V CB -1.549 30.386 31.823 0.187 0.000 0.666 33 V HN 0.549 nan 8.190 nan 0.000 0.456 34 A N 1.253 124.121 122.820 0.081 0.000 1.859 34 A HA -0.084 4.239 4.320 0.005 0.000 0.217 34 A C 2.486 180.096 177.584 0.043 0.000 1.198 34 A CA 2.947 55.014 52.037 0.050 0.000 0.629 34 A CB -1.394 17.630 19.000 0.040 0.000 0.830 34 A HN 1.177 nan 8.150 nan 0.000 0.446 35 A N -1.074 121.779 122.820 0.055 0.000 2.216 35 A HA 0.358 4.681 4.320 0.005 0.000 0.214 35 A C 1.905 179.505 177.584 0.027 0.000 1.160 35 A CA 1.485 53.548 52.037 0.043 0.000 0.725 35 A CB -0.591 18.441 19.000 0.054 0.000 0.784 35 A HN 1.155 nan 8.150 nan 0.000 0.472 36 A N -0.386 122.445 122.820 0.018 0.000 2.423 36 A HA 0.461 4.785 4.320 0.005 0.000 0.246 36 A C 0.778 178.312 177.584 -0.083 0.000 1.278 36 A CA -0.051 51.941 52.037 -0.074 0.000 0.903 36 A CB -0.228 18.634 19.000 -0.230 0.000 0.997 36 A HN 0.246 nan 8.150 nan 0.000 0.510 37 S N 1.368 117.050 115.700 -0.030 0.000 2.549 37 S HA 0.266 4.739 4.470 0.005 0.000 0.283 37 S C 0.198 174.785 174.600 -0.021 0.000 1.320 37 S CA -0.210 57.976 58.200 -0.024 0.000 1.058 37 S CB 0.214 63.412 63.200 -0.004 0.000 0.882 37 S HN 0.506 nan 8.310 nan 0.000 0.498 38 K N 0.605 120.991 120.400 -0.022 0.000 3.689 38 K HA -0.142 4.181 4.320 0.005 0.000 0.276 38 K C -2.623 173.990 176.600 0.022 0.000 0.932 38 K CA 0.160 56.447 56.287 -0.001 0.000 0.758 38 K CB -1.538 30.967 32.500 0.008 0.000 1.500 38 K HN 0.459 nan 8.250 nan 0.000 0.448 39 P HA 0.178 nan 4.420 nan 0.000 0.276 39 P C -0.866 176.541 177.300 0.179 0.000 1.235 39 P CA -0.164 62.984 63.100 0.079 0.000 0.772 39 P CB 1.497 33.245 31.700 0.080 0.000 0.871 40 A N 3.748 126.641 122.820 0.122 0.000 2.318 40 A HA 0.532 4.856 4.320 0.005 0.000 0.317 40 A C -0.581 177.036 177.584 0.055 0.000 1.159 40 A CA -0.680 51.436 52.037 0.132 0.000 0.799 40 A CB 1.061 20.114 19.000 0.088 0.000 1.194 40 A HN 0.325 nan 8.150 nan 0.000 0.479 41 V N 2.911 122.835 119.914 0.017 0.000 2.347 41 V HA 0.329 4.453 4.120 0.005 0.000 0.280 41 V C 0.228 176.371 176.094 0.083 0.000 1.021 41 V CA -0.417 61.832 62.300 -0.084 0.000 0.847 41 V CB 1.135 32.713 31.823 -0.409 0.000 0.990 41 V HN 0.965 nan 8.190 nan 0.000 0.444 42 E N 5.770 125.997 120.200 0.045 0.000 2.174 42 E HA 0.552 4.906 4.350 0.005 0.000 0.282 42 E C -1.180 175.487 176.600 0.112 0.000 0.992 42 E CA -0.534 55.933 56.400 0.111 0.000 0.803 42 E CB 1.148 30.912 29.700 0.106 0.000 1.090 42 E HN 0.656 nan 8.360 nan 0.000 0.396 43 I N 4.572 125.293 120.570 0.251 0.000 2.433 43 I HA 0.295 4.469 4.170 0.005 0.000 0.292 43 I C -0.249 176.022 176.117 0.256 0.000 1.001 43 I CA -0.856 60.600 61.300 0.259 0.000 1.119 43 I CB 1.813 40.056 38.000 0.406 0.000 1.289 43 I HN 0.451 nan 8.210 nan 0.000 0.438 44 K N 6.730 127.272 120.400 0.236 0.000 2.464 44 K HA 0.288 4.611 4.320 0.005 0.000 0.252 44 K C -0.826 175.759 176.600 -0.026 0.000 1.000 44 K CA -0.495 55.879 56.287 0.144 0.000 0.951 44 K CB 1.184 33.791 32.500 0.179 0.000 1.183 44 K HN 0.574 nan 8.250 nan 0.000 0.445 45 Q N 3.914 123.642 119.800 -0.120 0.000 2.314 45 Q HA 0.170 4.514 4.340 0.005 0.000 0.259 45 Q C -1.197 174.617 176.000 -0.310 0.000 0.951 45 Q CA -0.383 55.130 55.803 -0.485 0.000 0.909 45 Q CB 1.160 29.609 28.738 -0.482 0.000 1.236 45 Q HN 0.539 nan 8.270 nan 0.000 0.444 46 E N 3.701 123.693 120.200 -0.347 0.000 2.346 46 E HA 0.341 4.694 4.350 0.005 0.000 0.239 46 E C 0.278 176.777 176.600 -0.167 0.000 0.943 46 E CA -0.088 56.199 56.400 -0.188 0.000 0.751 46 E CB 1.236 30.858 29.700 -0.129 0.000 1.241 46 E HN 1.033 nan 8.360 nan 0.000 0.423 47 G N 3.816 112.549 108.800 -0.110 0.000 2.601 47 G HA2 -0.392 3.571 3.960 0.005 0.000 0.306 47 G HA3 -0.392 3.571 3.960 0.005 0.000 0.306 47 G C 0.587 175.529 174.900 0.069 0.000 1.172 47 G CA 0.531 45.626 45.100 -0.009 0.000 0.966 47 G HN 0.543 nan 8.290 nan 0.000 0.542 48 D N 1.318 121.799 120.400 0.135 0.000 2.354 48 D HA 0.258 4.902 4.640 0.005 0.000 0.209 48 D C 1.128 177.528 176.300 0.167 0.000 1.015 48 D CA 1.108 55.287 54.000 0.299 0.000 0.867 48 D CB 0.110 41.078 40.800 0.281 0.000 0.933 48 D HN 0.373 nan 8.370 nan 0.000 0.520 49 T N 0.688 115.203 114.554 -0.066 0.000 2.771 49 T HA 0.371 4.724 4.350 0.005 0.000 0.291 49 T C -0.274 174.176 174.700 -0.417 0.000 0.954 49 T CA -0.206 61.803 62.100 -0.153 0.000 1.045 49 T CB 0.606 69.404 68.868 -0.117 0.000 0.917 49 T HN -0.199 nan 8.240 nan 0.000 0.484 50 F N 2.297 121.898 119.950 -0.582 0.000 2.520 50 F HA 0.467 4.997 4.527 0.005 0.000 0.322 50 F C -0.418 175.087 175.800 -0.492 0.000 1.103 50 F CA -1.300 56.307 58.000 -0.655 0.000 0.926 50 F CB 1.513 39.799 39.000 -1.190 0.000 1.154 50 F HN 0.531 nan 8.300 nan 0.000 0.453 51 Y N 4.773 124.961 120.300 -0.187 0.000 2.328 51 Y HA 0.755 5.309 4.550 0.006 0.000 0.337 51 Y C -1.292 174.588 175.900 -0.034 0.000 0.966 51 Y CA -1.233 56.798 58.100 -0.115 0.000 1.136 51 Y CB 0.841 39.252 38.460 -0.083 0.000 1.170 51 Y HN 0.455 nan 8.280 nan 0.000 0.470 52 I N 7.382 127.606 120.570 -0.575 0.000 2.447 52 I HA 0.361 4.534 4.170 0.005 0.000 0.287 52 I C -0.990 174.743 176.117 -0.640 0.000 1.023 52 I CA -0.965 60.055 61.300 -0.467 0.000 1.083 52 I CB 1.897 39.768 38.000 -0.215 0.000 1.245 52 I HN 0.527 nan 8.210 nan 0.000 0.434 53 K N 5.148 125.206 120.400 -0.570 0.000 2.358 53 K HA 0.547 4.870 4.320 0.005 0.000 0.260 53 K C -1.064 175.429 176.600 -0.178 0.000 0.956 53 K CA -0.264 55.800 56.287 -0.370 0.000 0.834 53 K CB 1.616 33.967 32.500 -0.249 0.000 1.102 53 K HN 0.545 nan 8.250 nan 0.000 0.431 54 T N 2.171 116.642 114.554 -0.138 0.000 2.770 54 T HA 0.290 4.643 4.350 0.005 0.000 0.283 54 T C -0.788 173.886 174.700 -0.044 0.000 0.988 54 T CA -0.449 61.595 62.100 -0.094 0.000 0.957 54 T CB 1.409 70.210 68.868 -0.112 0.000 0.930 54 T HN 0.405 nan 8.240 nan 0.000 0.443 55 S N 2.188 117.879 115.700 -0.015 0.000 2.482 55 S HA 0.782 5.255 4.470 0.005 0.000 0.303 55 S C 0.467 175.073 174.600 0.010 0.000 1.091 55 S CA -0.856 57.346 58.200 0.004 0.000 1.057 55 S CB 1.599 64.810 63.200 0.017 0.000 1.031 55 S HN 0.908 nan 8.310 nan 0.000 0.485 56 T N -1.645 112.912 114.554 0.006 0.000 2.718 56 T HA 0.416 4.769 4.350 0.005 0.000 0.267 56 T C 1.455 176.161 174.700 0.010 0.000 0.957 56 T CA -0.022 62.081 62.100 0.005 0.000 1.025 56 T CB 0.237 69.102 68.868 -0.006 0.000 1.355 56 T HN 0.496 nan 8.240 nan 0.000 0.572 57 T N -1.115 113.444 114.554 0.009 0.000 2.995 57 T HA -0.027 4.327 4.350 0.005 0.000 0.269 57 T C 1.818 176.526 174.700 0.012 0.000 1.091 57 T CA 1.311 63.418 62.100 0.011 0.000 1.128 57 T CB -0.730 68.144 68.868 0.010 0.000 0.891 57 T HN 0.866 nan 8.240 nan 0.000 0.492 58 V N -2.615 117.307 119.914 0.013 0.000 3.307 58 V HA 0.520 4.643 4.120 0.005 0.000 0.244 58 V C 0.691 176.794 176.094 0.016 0.000 1.196 58 V CA -0.606 61.703 62.300 0.015 0.000 1.132 58 V CB -0.269 31.564 31.823 0.018 0.000 0.875 58 V HN 0.199 nan 8.190 nan 0.000 0.468 59 R N 0.194 120.703 120.500 0.014 0.000 2.686 59 R HA 0.738 5.082 4.340 0.005 0.000 0.286 59 R C -1.154 175.152 176.300 0.011 0.000 0.969 59 R CA -0.264 55.844 56.100 0.014 0.000 0.898 59 R CB 2.275 32.584 30.300 0.016 0.000 1.183 59 R HN 0.279 nan 8.270 nan 0.000 0.456 60 T N 1.902 116.464 114.554 0.013 0.000 2.840 60 T HA 0.378 4.731 4.350 0.005 0.000 0.287 60 T C -0.432 174.273 174.700 0.009 0.000 0.991 60 T CA -0.644 61.462 62.100 0.010 0.000 0.964 60 T CB 1.523 70.404 68.868 0.021 0.000 0.954 60 T HN 0.707 nan 8.240 nan 0.000 0.438 61 T N 1.095 115.644 114.554 -0.009 0.000 2.924 61 T HA 0.791 5.144 4.350 0.005 0.000 0.291 61 T C -0.905 173.770 174.700 -0.043 0.000 1.045 61 T CA -1.036 61.057 62.100 -0.011 0.000 1.015 61 T CB 2.213 71.073 68.868 -0.014 0.000 1.103 61 T HN 0.483 nan 8.240 nan 0.000 0.496 62 E N 0.820 121.004 120.200 -0.027 0.000 2.308 62 E HA 0.573 4.926 4.350 0.005 0.000 0.275 62 E C -0.831 175.752 176.600 -0.028 0.000 0.890 62 E CA -0.889 55.468 56.400 -0.072 0.000 0.754 62 E CB 2.428 32.152 29.700 0.041 0.000 1.207 62 E HN 0.817 nan 8.360 nan 0.000 0.426 63 I N -0.410 120.112 120.570 -0.080 0.000 2.646 63 I HA 0.594 4.767 4.170 0.005 0.000 0.299 63 I C -0.801 175.312 176.117 -0.005 0.000 1.036 63 I CA -0.884 60.431 61.300 0.025 0.000 1.074 63 I CB 1.913 39.978 38.000 0.108 0.000 1.258 63 I HN 0.224 nan 8.210 nan 0.000 0.430 64 N N 5.282 123.992 118.700 0.015 0.000 2.314 64 N HA 0.660 5.403 4.740 0.005 0.000 0.294 64 N C -1.434 173.968 175.510 -0.179 0.000 1.029 64 N CA -0.246 52.774 53.050 -0.050 0.000 0.845 64 N CB 2.517 41.025 38.487 0.036 0.000 1.321 64 N HN 0.718 nan 8.380 nan 0.000 0.481 65 F N -0.862 118.884 119.950 -0.340 0.000 2.693 65 F HA 0.548 5.078 4.527 0.005 0.000 0.309 65 F C -1.100 174.616 175.800 -0.141 0.000 1.129 65 F CA -1.161 56.547 58.000 -0.487 0.000 0.948 65 F CB 1.595 39.830 39.000 -1.276 0.000 1.315 65 F HN 0.083 nan 8.300 nan 0.000 0.447 66 K N 2.161 122.657 120.400 0.160 0.000 2.292 66 K HA 0.661 4.984 4.320 0.005 0.000 0.257 66 K C -1.262 175.515 176.600 0.294 0.000 0.940 66 K CA -0.910 55.483 56.287 0.177 0.000 0.811 66 K CB 2.080 34.646 32.500 0.110 0.000 1.120 66 K HN 0.742 nan 8.250 nan 0.000 0.428 67 V N 3.584 123.657 119.914 0.265 0.000 2.584 67 V HA 0.069 4.192 4.120 0.005 0.000 0.303 67 V C 1.396 177.543 176.094 0.088 0.000 1.035 67 V CA 1.826 64.177 62.300 0.085 0.000 1.172 67 V CB 0.440 32.201 31.823 -0.104 0.000 0.896 67 V HN 1.183 nan 8.190 nan 0.000 0.486 68 G N 3.929 112.753 108.800 0.040 0.000 2.195 68 G HA2 -0.196 3.767 3.960 0.005 0.000 0.246 68 G HA3 -0.196 3.767 3.960 0.005 0.000 0.246 68 G C -0.009 174.932 174.900 0.068 0.000 0.984 68 G CA 0.151 45.279 45.100 0.048 0.000 0.633 68 G HN 0.680 nan 8.290 nan 0.000 0.525 69 E N 0.826 121.094 120.200 0.115 0.000 2.165 69 E HA 0.386 4.739 4.350 0.005 0.000 0.266 69 E C -0.261 176.457 176.600 0.197 0.000 0.889 69 E CA -0.644 55.834 56.400 0.130 0.000 0.756 69 E CB 1.493 31.272 29.700 0.132 0.000 1.131 69 E HN 0.406 nan 8.360 nan 0.000 0.411 70 E N 2.630 122.902 120.200 0.121 0.000 2.502 70 E HA 0.033 4.386 4.350 0.005 0.000 0.261 70 E C -0.751 175.975 176.600 0.211 0.000 0.974 70 E CA 0.666 57.117 56.400 0.085 0.000 0.936 70 E CB 0.304 30.009 29.700 0.009 0.000 0.926 70 E HN 0.257 nan 8.360 nan 0.000 0.459 71 F N 0.079 120.036 119.950 0.011 0.000 2.664 71 F HA 0.499 5.029 4.527 0.005 0.000 0.317 71 F C -0.695 175.121 175.800 0.027 0.000 1.108 71 F CA -1.337 56.689 58.000 0.043 0.000 0.957 71 F CB 1.042 40.102 39.000 0.101 0.000 1.365 71 F HN 0.231 nan 8.300 nan 0.000 0.475 72 E N 0.933 121.208 120.200 0.124 0.000 2.166 72 E HA 0.453 4.806 4.350 0.005 0.000 0.275 72 E C -0.976 175.686 176.600 0.103 0.000 0.941 72 E CA -0.356 56.046 56.400 0.003 0.000 0.784 72 E CB 1.570 31.296 29.700 0.043 0.000 1.115 72 E HN 0.871 nan 8.360 nan 0.000 0.399 73 E N 3.042 123.236 120.200 -0.010 0.000 2.334 73 E HA 0.359 4.712 4.350 0.005 0.000 0.200 73 E C -0.829 175.785 176.600 0.024 0.000 0.855 73 E CA -0.872 55.575 56.400 0.077 0.000 0.882 73 E CB 1.117 30.916 29.700 0.165 0.000 1.993 73 E HN 0.385 nan 8.360 nan 0.000 0.412 74 Q N 0.499 120.321 119.800 0.036 0.000 2.423 74 Q HA 0.364 4.707 4.340 0.005 0.000 0.278 74 Q C -0.821 175.195 176.000 0.027 0.000 1.097 74 Q CA -0.906 54.910 55.803 0.020 0.000 0.809 74 Q CB 2.309 31.062 28.738 0.025 0.000 1.391 74 Q HN 0.718 nan 8.270 nan 0.000 0.428 75 T N -2.439 112.126 114.554 0.019 0.000 2.748 75 T HA 0.028 4.381 4.350 0.005 0.000 0.304 75 T C 1.149 175.871 174.700 0.037 0.000 1.041 75 T CA -0.430 61.689 62.100 0.031 0.000 1.033 75 T CB 0.626 69.501 68.868 0.013 0.000 0.995 75 T HN 0.410 nan 8.240 nan 0.000 0.536 76 V N 1.221 121.163 119.914 0.048 0.000 2.490 76 V HA -0.118 4.005 4.120 0.005 0.000 0.250 76 V C 2.001 178.116 176.094 0.035 0.000 1.061 76 V CA 2.504 64.839 62.300 0.059 0.000 1.064 76 V CB -0.998 30.872 31.823 0.079 0.000 0.670 76 V HN 1.038 nan 8.190 nan 0.000 0.461 77 D N -1.417 118.988 120.400 0.008 0.000 2.339 77 D HA 0.210 4.853 4.640 0.005 0.000 0.217 77 D C 1.411 177.711 176.300 0.001 0.000 1.050 77 D CA 0.957 54.952 54.000 -0.009 0.000 0.856 77 D CB 0.497 41.281 40.800 -0.027 0.000 0.922 77 D HN 0.649 nan 8.370 nan 0.000 0.518 78 G N 0.761 109.568 108.800 0.011 0.000 2.184 78 G HA2 -0.240 3.723 3.960 0.005 0.000 0.206 78 G HA3 -0.240 3.723 3.960 0.005 0.000 0.206 78 G C 0.164 175.068 174.900 0.007 0.000 0.995 78 G CA -0.490 44.617 45.100 0.013 0.000 0.651 78 G HN 0.372 nan 8.290 nan 0.000 0.511 79 R N 1.141 121.642 120.500 0.002 0.000 2.490 79 R HA 0.461 4.804 4.340 0.005 0.000 0.280 79 R C -2.556 173.740 176.300 -0.006 0.000 1.077 79 R CA -1.519 54.578 56.100 -0.004 0.000 1.065 79 R CB 0.568 30.862 30.300 -0.010 0.000 1.003 79 R HN 0.119 nan 8.270 nan 0.000 0.470 80 P HA 0.075 nan 4.420 nan 0.000 0.276 80 P C -0.613 176.670 177.300 -0.029 0.000 1.230 80 P CA -0.521 62.572 63.100 -0.012 0.000 0.776 80 P CB 0.645 32.340 31.700 -0.007 0.000 0.888 81 C N 1.047 120.319 119.300 -0.047 0.000 3.171 81 C HA 0.688 5.151 4.460 0.005 0.000 0.308 81 C C -0.792 174.120 174.990 -0.130 0.000 1.334 81 C CA -1.141 57.829 59.018 -0.080 0.000 1.473 81 C CB 1.267 28.957 27.740 -0.082 0.000 1.866 81 C HN 0.424 nan 8.230 nan 0.000 0.465 82 K N 1.520 121.826 120.400 -0.156 0.000 2.185 82 K HA 0.715 5.038 4.320 0.005 0.000 0.269 82 K C -0.408 175.995 176.600 -0.328 0.000 0.987 82 K CA 0.157 56.311 56.287 -0.221 0.000 0.865 82 K CB 1.604 34.017 32.500 -0.145 0.000 1.090 82 K HN 0.869 nan 8.250 nan 0.000 0.450 83 S N 2.432 117.783 115.700 -0.581 0.000 2.566 83 S HA 0.604 5.077 4.470 0.005 0.000 0.298 83 S C -1.654 172.602 174.600 -0.573 0.000 1.083 83 S CA -0.770 57.018 58.200 -0.687 0.000 0.978 83 S CB 1.395 63.989 63.200 -1.011 0.000 1.073 83 S HN 0.433 nan 8.310 nan 0.000 0.491 84 L N 2.783 123.770 121.223 -0.393 0.000 2.482 84 L HA 0.600 4.943 4.340 0.005 0.000 0.269 84 L C -1.445 175.243 176.870 -0.303 0.000 0.967 84 L CA -0.362 54.341 54.840 -0.228 0.000 0.851 84 L CB 1.412 43.368 42.059 -0.172 0.000 1.242 84 L HN 0.472 nan 8.230 nan 0.000 0.404 85 V N 4.973 124.728 119.914 -0.264 0.000 2.481 85 V HA 0.613 4.736 4.120 0.005 0.000 0.286 85 V C -0.147 175.744 176.094 -0.337 0.000 1.042 85 V CA -0.646 61.388 62.300 -0.445 0.000 0.928 85 V CB 1.662 33.129 31.823 -0.594 0.000 0.986 85 V HN 0.702 nan 8.190 nan 0.000 0.462 86 K N 2.885 123.061 120.400 -0.374 0.000 2.464 86 K HA 0.384 4.707 4.320 0.005 0.000 0.253 86 K C -1.540 174.904 176.600 -0.261 0.000 0.933 86 K CA -0.687 55.447 56.287 -0.256 0.000 0.801 86 K CB 2.336 34.760 32.500 -0.127 0.000 1.271 86 K HN 0.560 nan 8.250 nan 0.000 0.430 87 W N 2.370 123.657 121.300 -0.021 0.000 2.308 87 W HA 0.037 4.700 4.660 0.005 0.000 0.324 87 W C 1.459 177.975 176.519 -0.005 0.000 1.387 87 W CA 0.184 57.529 57.345 0.001 0.000 1.250 87 W CB 0.481 29.966 29.460 0.042 0.000 1.257 87 W HN 0.784 nan 8.180 nan 0.000 0.554 88 E N 1.706 122.055 120.200 0.249 0.000 2.190 88 E HA -0.052 4.301 4.350 0.005 0.000 0.191 88 E C 0.754 177.457 176.600 0.171 0.000 0.978 88 E CA 1.058 57.550 56.400 0.153 0.000 0.839 88 E CB 0.388 30.143 29.700 0.092 0.000 0.787 88 E HN 0.423 nan 8.360 nan 0.000 0.473 89 S N -1.645 114.197 115.700 0.236 0.000 2.843 89 S HA 0.217 4.691 4.470 0.005 0.000 0.301 89 S C 0.569 175.241 174.600 0.120 0.000 1.206 89 S CA -0.823 57.467 58.200 0.150 0.000 0.875 89 S CB 0.855 64.126 63.200 0.118 0.000 1.248 89 S HN 0.051 nan 8.310 nan 0.000 0.555 90 E N 0.405 120.614 120.200 0.015 0.000 2.268 90 E HA -0.030 4.323 4.350 0.005 0.000 0.195 90 E C 0.390 177.010 176.600 0.034 0.000 0.995 90 E CA 1.010 57.352 56.400 -0.098 0.000 0.836 90 E CB -0.258 29.396 29.700 -0.077 0.000 0.763 90 E HN 0.546 nan 8.360 nan 0.000 0.491 91 N N -0.152 118.658 118.700 0.183 0.000 2.184 91 N HA 0.060 4.803 4.740 0.005 0.000 0.206 91 N C -0.456 175.346 175.510 0.487 0.000 1.151 91 N CA 0.111 53.331 53.050 0.283 0.000 0.878 91 N CB 0.969 39.532 38.487 0.128 0.000 1.014 91 N HN -0.130 nan 8.380 nan 0.000 0.512 92 K N 1.366 122.063 120.400 0.495 0.000 2.507 92 K HA 0.377 4.700 4.320 0.005 0.000 0.251 92 K C -1.323 175.493 176.600 0.359 0.000 0.943 92 K CA -0.611 55.915 56.287 0.399 0.000 0.794 92 K CB 1.237 33.873 32.500 0.226 0.000 1.188 92 K HN -0.005 nan 8.250 nan 0.000 0.428 93 M N 1.884 121.551 119.600 0.112 0.000 2.598 93 M HA 0.653 5.136 4.480 0.005 0.000 0.317 93 M C -1.407 174.757 176.300 -0.227 0.000 1.179 93 M CA -0.887 54.285 55.300 -0.213 0.000 0.936 93 M CB 2.033 34.223 32.600 -0.684 0.000 1.713 93 M HN 0.197 nan 8.290 nan 0.000 0.460 94 V N 1.480 121.185 119.914 -0.348 0.000 2.789 94 V HA 0.549 4.672 4.120 0.005 0.000 0.311 94 V C -1.240 174.464 176.094 -0.650 0.000 1.073 94 V CA -0.677 61.386 62.300 -0.394 0.000 0.921 94 V CB 1.895 33.582 31.823 -0.227 0.000 1.009 94 V HN 1.082 nan 8.190 nan 0.000 0.426 95 C N 4.848 123.599 119.300 -0.916 0.000 2.364 95 C HA 0.667 5.130 4.460 0.005 0.000 0.324 95 C C -0.044 174.514 174.990 -0.720 0.000 1.234 95 C CA -0.527 57.837 59.018 -1.091 0.000 1.417 95 C CB 0.310 26.726 27.740 -2.207 0.000 2.101 95 C HN 1.048 nan 8.230 nan 0.000 0.466 96 E N 5.028 124.941 120.200 -0.478 0.000 2.249 96 E HA 0.481 4.834 4.350 0.005 0.000 0.280 96 E C -0.921 175.499 176.600 -0.301 0.000 1.016 96 E CA -0.431 55.777 56.400 -0.320 0.000 0.830 96 E CB 1.164 30.728 29.700 -0.226 0.000 1.081 96 E HN 0.719 nan 8.360 nan 0.000 0.395 97 Q N 1.876 121.542 119.800 -0.222 0.000 2.274 97 Q HA 0.362 4.705 4.340 0.005 0.000 0.260 97 Q C -0.874 175.044 176.000 -0.137 0.000 0.974 97 Q CA -0.795 54.899 55.803 -0.182 0.000 0.876 97 Q CB 2.356 31.023 28.738 -0.118 0.000 1.297 97 Q HN 0.387 nan 8.270 nan 0.000 0.446 98 K N 3.019 123.339 120.400 -0.133 0.000 2.471 98 K HA 0.365 4.688 4.320 0.005 0.000 0.252 98 K C -1.040 175.509 176.600 -0.085 0.000 0.938 98 K CA -0.515 55.713 56.287 -0.099 0.000 0.796 98 K CB 1.112 33.553 32.500 -0.099 0.000 1.161 98 K HN 0.600 nan 8.250 nan 0.000 0.425 99 L N 5.449 126.634 121.223 -0.063 0.000 2.485 99 L HA -0.000 4.343 4.340 0.005 0.000 0.275 99 L C 1.722 178.564 176.870 -0.047 0.000 1.207 99 L CA -0.088 54.722 54.840 -0.050 0.000 0.855 99 L CB 0.309 42.346 42.059 -0.038 0.000 1.114 99 L HN 0.699 nan 8.230 nan 0.000 0.485 100 L N 1.937 123.135 121.223 -0.042 0.000 2.027 100 L HA -0.064 4.279 4.340 0.005 0.000 0.206 100 L C 0.646 177.501 176.870 -0.026 0.000 1.074 100 L CA 1.491 56.311 54.840 -0.034 0.000 0.745 100 L CB -0.265 41.778 42.059 -0.027 0.000 0.898 100 L HN 0.587 nan 8.230 nan 0.000 0.433 101 K N -0.401 119.985 120.400 -0.023 0.000 2.426 101 K HA 0.543 4.866 4.320 0.005 0.000 0.254 101 K C -0.124 176.465 176.600 -0.019 0.000 0.936 101 K CA 0.046 56.322 56.287 -0.018 0.000 0.801 101 K CB 2.108 34.600 32.500 -0.014 0.000 1.139 101 K HN 0.151 nan 8.250 nan 0.000 0.424 102 G N 2.331 111.120 108.800 -0.019 0.000 2.627 102 G HA2 -0.206 3.757 3.960 0.005 0.000 0.214 102 G HA3 -0.206 3.757 3.960 0.005 0.000 0.214 102 G C -1.045 173.842 174.900 -0.022 0.000 1.331 102 G CA -0.716 44.373 45.100 -0.018 0.000 0.891 102 G HN 0.567 nan 8.290 nan 0.000 0.539 103 E N -1.159 119.029 120.200 -0.021 0.000 2.393 103 E HA 0.773 5.126 4.350 0.005 0.000 0.265 103 E C 0.377 176.964 176.600 -0.023 0.000 0.941 103 E CA -0.435 55.951 56.400 -0.023 0.000 0.801 103 E CB 2.058 31.745 29.700 -0.022 0.000 1.313 103 E HN 1.616 nan 8.360 nan 0.000 0.435 104 G N 0.198 108.983 108.800 -0.024 0.000 2.340 104 G HA2 0.399 4.362 3.960 0.005 0.000 0.299 104 G HA3 0.399 4.362 3.960 0.005 0.000 0.299 104 G C -2.807 172.079 174.900 -0.025 0.000 1.291 104 G CA -0.850 44.236 45.100 -0.023 0.000 0.841 104 G HN 0.371 nan 8.290 nan 0.000 0.500 105 P HA 0.339 nan 4.420 nan 0.000 0.274 105 P C -0.481 176.803 177.300 -0.027 0.000 1.231 105 P CA -0.444 62.642 63.100 -0.024 0.000 0.790 105 P CB 0.729 32.416 31.700 -0.021 0.000 0.951 106 K N 1.362 121.744 120.400 -0.029 0.000 2.412 106 K HA 0.226 4.549 4.320 0.005 0.000 0.284 106 K C -0.226 176.355 176.600 -0.032 0.000 1.046 106 K CA 0.044 56.309 56.287 -0.037 0.000 0.999 106 K CB -0.093 32.385 32.500 -0.038 0.000 0.941 106 K HN 0.633 nan 8.250 nan 0.000 0.474 107 T N 0.260 114.791 114.554 -0.037 0.000 2.856 107 T HA 0.593 4.946 4.350 0.005 0.000 0.283 107 T C -0.503 174.169 174.700 -0.046 0.000 1.008 107 T CA -0.850 61.237 62.100 -0.021 0.000 0.997 107 T CB 1.634 70.501 68.868 -0.001 0.000 0.992 107 T HN 0.511 nan 8.240 nan 0.000 0.454 108 S N 1.633 117.318 115.700 -0.025 0.000 2.596 108 S HA 0.848 5.321 4.470 0.005 0.000 0.270 108 S C -1.459 173.162 174.600 0.034 0.000 1.155 108 S CA -1.184 56.959 58.200 -0.095 0.000 0.827 108 S CB 1.618 64.738 63.200 -0.134 0.000 1.130 108 S HN 1.223 nan 8.310 nan 0.000 0.467 109 W N 0.353 121.600 121.300 -0.087 0.000 3.083 109 W HA 0.743 5.407 4.660 0.006 0.000 0.333 109 W C -1.408 175.053 176.519 -0.098 0.000 1.217 109 W CA -0.604 56.696 57.345 -0.076 0.000 1.170 109 W CB 0.875 30.291 29.460 -0.074 0.000 1.437 109 W HN 1.052 nan 8.180 nan 0.000 0.557 110 T N -0.434 114.333 114.554 0.354 0.000 2.906 110 T HA 0.775 5.128 4.350 0.005 0.000 0.295 110 T C -1.456 173.445 174.700 0.335 0.000 1.075 110 T CA -0.870 61.364 62.100 0.224 0.000 1.005 110 T CB 2.385 71.302 68.868 0.082 0.000 1.136 110 T HN 0.540 nan 8.240 nan 0.000 0.498 111 L N 1.239 122.611 121.223 0.249 0.000 2.410 111 L HA 0.649 4.992 4.340 0.005 0.000 0.270 111 L C -0.522 176.516 176.870 0.280 0.000 0.983 111 L CA -0.676 54.286 54.840 0.203 0.000 0.822 111 L CB 2.130 44.264 42.059 0.125 0.000 1.285 111 L HN 0.880 nan 8.230 nan 0.000 0.409 112 E N 4.063 124.416 120.200 0.255 0.000 2.256 112 E HA 0.386 4.739 4.350 0.005 0.000 0.268 112 E C -1.742 174.908 176.600 0.082 0.000 0.877 112 E CA -0.670 55.882 56.400 0.253 0.000 0.757 112 E CB 2.503 32.294 29.700 0.152 0.000 1.183 112 E HN 0.483 nan 8.360 nan 0.000 0.418 113 L N 5.643 126.812 121.223 -0.089 0.000 2.277 113 L HA 0.306 4.649 4.340 0.005 0.000 0.284 113 L C 0.435 177.233 176.870 -0.120 0.000 1.028 113 L CA -0.198 54.445 54.840 -0.329 0.000 0.835 113 L CB 0.995 42.531 42.059 -0.873 0.000 1.215 113 L HN 0.821 nan 8.230 nan 0.000 0.425 114 T N 0.649 115.179 114.554 -0.040 0.000 2.689 114 T HA 0.009 4.362 4.350 0.005 0.000 0.308 114 T C 1.060 175.764 174.700 0.007 0.000 1.021 114 T CA -0.191 61.911 62.100 0.004 0.000 0.973 114 T CB 0.700 69.583 68.868 0.025 0.000 1.113 114 T HN 0.643 nan 8.240 nan 0.000 0.522 115 N N -0.330 118.380 118.700 0.018 0.000 2.354 115 N HA -0.089 4.654 4.740 0.005 0.000 0.179 115 N C 0.535 176.062 175.510 0.028 0.000 1.021 115 N CA 0.645 53.706 53.050 0.019 0.000 0.887 115 N CB -0.115 38.382 38.487 0.018 0.000 0.974 115 N HN 0.553 nan 8.380 nan 0.000 0.437 116 D N 0.034 120.454 120.400 0.034 0.000 2.378 116 D HA 0.046 4.689 4.640 0.005 0.000 0.227 116 D C 1.009 177.347 176.300 0.064 0.000 1.012 116 D CA 0.446 54.472 54.000 0.043 0.000 0.905 116 D CB -0.342 40.483 40.800 0.042 0.000 0.895 116 D HN 0.363 nan 8.370 nan 0.000 0.532 117 G N 0.992 109.837 108.800 0.075 0.000 2.182 117 G HA2 -0.291 3.672 3.960 0.005 0.000 0.248 117 G HA3 -0.291 3.672 3.960 0.005 0.000 0.248 117 G C -0.108 174.929 174.900 0.228 0.000 1.042 117 G CA -0.189 44.992 45.100 0.135 0.000 0.775 117 G HN 0.358 nan 8.290 nan 0.000 0.501 118 E N -0.976 119.312 120.200 0.146 0.000 2.191 118 E HA 0.585 4.938 4.350 0.005 0.000 0.274 118 E C -0.432 176.185 176.600 0.028 0.000 0.948 118 E CA -1.043 55.451 56.400 0.156 0.000 0.802 118 E CB 2.033 31.793 29.700 0.101 0.000 1.137 118 E HN 0.170 nan 8.360 nan 0.000 0.397 119 L N 4.431 125.633 121.223 -0.034 0.000 2.265 119 L HA 0.384 4.727 4.340 0.005 0.000 0.289 119 L C -1.105 175.783 176.870 0.029 0.000 1.033 119 L CA -0.086 54.609 54.840 -0.241 0.000 0.814 119 L CB 0.530 42.090 42.059 -0.831 0.000 1.203 119 L HN 0.454 nan 8.230 nan 0.000 0.423 120 I N 4.698 125.290 120.570 0.037 0.000 2.315 120 I HA 0.292 4.465 4.170 0.005 0.000 0.291 120 I C -0.501 175.683 176.117 0.112 0.000 1.006 120 I CA -0.379 60.975 61.300 0.090 0.000 1.265 120 I CB 1.211 39.254 38.000 0.071 0.000 1.387 120 I HN 0.534 nan 8.210 nan 0.000 0.475 121 D N 6.313 126.805 120.400 0.155 0.000 2.440 121 D HA 0.264 4.907 4.640 0.005 0.000 0.239 121 D C -0.553 175.825 176.300 0.130 0.000 1.084 121 D CA -0.203 53.880 54.000 0.140 0.000 0.843 121 D CB 1.547 42.465 40.800 0.197 0.000 1.097 121 D HN 0.602 nan 8.370 nan 0.000 0.531 122 T N 1.157 115.793 114.554 0.137 0.000 2.856 122 T HA 0.731 5.084 4.350 0.005 0.000 0.283 122 T C 0.048 174.846 174.700 0.164 0.000 1.008 122 T CA -0.888 61.288 62.100 0.127 0.000 0.997 122 T CB 1.342 70.271 68.868 0.101 0.000 0.992 122 T HN 0.344 nan 8.240 nan 0.000 0.454 123 M N 2.390 122.075 119.600 0.142 0.000 2.263 123 M HA 0.441 4.924 4.480 0.005 0.000 0.295 123 M C -0.879 175.484 176.300 0.105 0.000 1.028 123 M CA -0.534 54.860 55.300 0.157 0.000 0.921 123 M CB 2.798 35.489 32.600 0.152 0.000 1.601 123 M HN 0.737 nan 8.290 nan 0.000 0.440 124 T N 1.939 116.544 114.554 0.084 0.000 2.863 124 T HA 0.846 5.199 4.350 0.005 0.000 0.285 124 T C -1.073 173.643 174.700 0.027 0.000 1.009 124 T CA -0.746 61.381 62.100 0.044 0.000 0.989 124 T CB 1.841 70.725 68.868 0.025 0.000 1.004 124 T HN 0.702 nan 8.240 nan 0.000 0.455 125 A N 2.768 125.595 122.820 0.013 0.000 2.414 125 A HA 0.675 4.998 4.320 0.005 0.000 0.286 125 A C 0.054 177.634 177.584 -0.007 0.000 1.073 125 A CA -0.645 51.391 52.037 -0.001 0.000 0.727 125 A CB 0.537 19.534 19.000 -0.005 0.000 1.215 125 A HN 0.778 nan 8.150 nan 0.000 0.430 126 D N 1.172 121.565 120.400 -0.012 0.000 4.049 126 D HA -0.245 4.398 4.640 0.005 0.000 0.154 126 D C 0.586 176.881 176.300 -0.008 0.000 0.764 126 D CA 2.460 56.452 54.000 -0.013 0.000 1.058 126 D CB -0.381 40.411 40.800 -0.014 0.000 0.472 126 D HN 0.830 nan 8.370 nan 0.000 0.449 127 D N 0.758 121.153 120.400 -0.007 0.000 2.424 127 D HA 0.166 4.809 4.640 0.005 0.000 0.220 127 D C -0.042 176.258 176.300 0.000 0.000 1.150 127 D CA 0.007 54.004 54.000 -0.004 0.000 0.831 127 D CB 0.084 40.881 40.800 -0.005 0.000 0.981 127 D HN 0.170 nan 8.370 nan 0.000 0.500 128 V N 0.920 120.834 119.914 0.001 0.000 2.459 128 V HA 0.353 4.477 4.120 0.005 0.000 0.295 128 V C -0.094 176.010 176.094 0.017 0.000 1.029 128 V CA -0.892 61.412 62.300 0.006 0.000 0.874 128 V CB 2.142 33.963 31.823 -0.002 0.000 0.985 128 V HN -0.042 nan 8.190 nan 0.000 0.438 129 V N 3.888 123.817 119.914 0.025 0.000 2.409 129 V HA 0.308 4.431 4.120 0.005 0.000 0.291 129 V C 0.003 176.128 176.094 0.052 0.000 1.020 129 V CA -0.567 61.757 62.300 0.039 0.000 0.848 129 V CB 1.624 33.469 31.823 0.036 0.000 0.990 129 V HN 1.023 nan 8.190 nan 0.000 0.430 130 C N 5.240 124.585 119.300 0.074 0.000 2.303 130 C HA 0.652 5.115 4.460 0.005 0.000 0.341 130 C C 0.680 175.725 174.990 0.092 0.000 1.244 130 C CA 0.095 59.173 59.018 0.100 0.000 1.765 130 C CB -0.585 27.252 27.740 0.162 0.000 2.379 130 C HN 0.947 nan 8.230 nan 0.000 0.530 131 T N 7.037 121.632 114.554 0.068 0.000 2.770 131 T HA 0.401 4.754 4.350 0.005 0.000 0.283 131 T C -0.641 174.071 174.700 0.020 0.000 0.988 131 T CA -0.413 61.718 62.100 0.052 0.000 0.957 131 T CB 0.779 69.670 68.868 0.039 0.000 0.930 131 T HN 0.709 nan 8.240 nan 0.000 0.443 132 K N 2.140 122.554 120.400 0.023 0.000 2.207 132 K HA 0.744 5.068 4.320 0.005 0.000 0.255 132 K C -1.084 175.463 176.600 -0.088 0.000 0.941 132 K CA -0.971 55.263 56.287 -0.088 0.000 0.825 132 K CB 2.401 34.859 32.500 -0.070 0.000 1.119 132 K HN 0.260 nan 8.250 nan 0.000 0.430 133 V N 3.712 123.469 119.914 -0.261 0.000 2.487 133 V HA 0.470 4.593 4.120 0.005 0.000 0.298 133 V C -0.995 174.914 176.094 -0.309 0.000 1.028 133 V CA -0.819 61.400 62.300 -0.134 0.000 0.860 133 V CB 0.712 32.504 31.823 -0.051 0.000 0.991 133 V HN 0.566 nan 8.190 nan 0.000 0.427 134 F N 3.357 123.337 119.950 0.048 0.000 2.556 134 F HA 0.845 5.376 4.527 0.005 0.000 0.327 134 F C 0.180 176.151 175.800 0.285 0.000 1.059 134 F CA -0.951 57.145 58.000 0.160 0.000 0.953 134 F CB 2.094 41.216 39.000 0.204 0.000 1.227 134 F HN 0.398 nan 8.300 nan 0.000 0.478 135 V N -0.977 119.247 119.914 0.517 0.000 3.001 135 V HA 0.627 4.750 4.120 0.005 0.000 0.314 135 V C -0.358 175.919 176.094 0.304 0.000 1.099 135 V CA -1.409 61.158 62.300 0.446 0.000 0.989 135 V CB 1.792 33.736 31.823 0.201 0.000 1.040 135 V HN 0.729 nan 8.190 nan 0.000 0.434 136 R N 1.642 122.091 120.500 -0.085 0.000 2.449 136 R HA 0.220 4.563 4.340 0.005 0.000 0.296 136 R C 0.381 176.538 176.300 -0.238 0.000 1.047 136 R CA 0.075 55.839 56.100 -0.560 0.000 1.018 136 R CB 0.654 30.533 30.300 -0.701 0.000 0.962 136 R HN 0.958 nan 8.270 nan 0.000 0.428 137 E N 0.000 120.068 120.200 -0.220 0.000 2.725 137 E HA 0.000 4.353 4.350 0.005 0.000 0.291 137 E CA 0.000 56.332 56.400 -0.114 0.000 0.976 137 E CB 0.000 29.655 29.700 -0.074 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440