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 2arj_1_Q DATA FIRST_RESID 4 DATA SEQUENCE APELRIFPKK MDAELGQKVD LVcEVLGSVS QGCSWLFQNS SSKLPQPTFV DATA SEQUENCE VYMASSHNKI TWDEKXXXXK LFSAMRDTNN KYVLTLNKFS KENEGYYFcS DATA SEQUENCE VISNSVMYFS SVVPVLQKV 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.458 177.584 -0.210 0.000 1.274 4 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 4 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 5 P HA 0.403 nan 4.420 nan 0.000 0.271 5 P C -0.788 176.317 177.300 -0.325 0.000 1.216 5 P CA 0.288 63.172 63.100 -0.360 0.000 0.771 5 P CB 0.968 32.378 31.700 -0.484 0.000 0.864 6 E N 3.664 123.765 120.200 -0.166 0.000 2.238 6 E HA 0.396 4.746 4.350 0.000 0.000 0.267 6 E C -1.160 175.408 176.600 -0.053 0.000 0.887 6 E CA -0.951 55.398 56.400 -0.085 0.000 0.769 6 E CB 1.635 31.317 29.700 -0.030 0.000 1.187 6 E HN 0.388 nan 8.360 nan 0.000 0.416 7 L N 1.829 123.042 121.223 -0.017 0.000 2.295 7 L HA 0.620 4.960 4.340 0.000 0.000 0.285 7 L C 0.138 177.035 176.870 0.045 0.000 1.035 7 L CA -1.183 53.654 54.840 -0.004 0.000 0.806 7 L CB 1.080 43.122 42.059 -0.029 0.000 1.214 7 L HN 0.222 nan 8.230 nan 0.000 0.426 8 R N 3.633 124.168 120.500 0.060 0.000 2.288 8 R HA 0.489 4.829 4.340 0.000 0.000 0.326 8 R C -0.686 175.709 176.300 0.159 0.000 0.959 8 R CA -0.853 55.310 56.100 0.105 0.000 0.834 8 R CB 1.421 31.777 30.300 0.095 0.000 1.157 8 R HN 0.560 nan 8.270 nan 0.000 0.470 9 I N 0.713 121.402 120.570 0.198 0.000 2.581 9 I HA 0.485 4.655 4.170 0.000 0.000 0.288 9 I C -0.003 176.308 176.117 0.323 0.000 1.047 9 I CA -0.705 60.764 61.300 0.283 0.000 1.374 9 I CB 0.191 38.374 38.000 0.304 0.000 1.423 9 I HN 0.354 nan 8.210 nan 0.000 0.549 10 F N 6.448 126.496 119.950 0.164 0.000 2.569 10 F HA 0.751 5.278 4.527 -0.000 0.000 0.312 10 F C -2.625 173.232 175.800 0.095 0.000 1.109 10 F CA -1.987 56.079 58.000 0.109 0.000 0.919 10 F CB 2.171 41.222 39.000 0.084 0.000 1.211 10 F HN 0.428 nan 8.300 nan 0.000 0.446 11 P HA 0.215 nan 4.420 nan 0.000 0.323 11 P C -0.265 176.855 177.300 -0.300 0.000 1.309 11 P CA -0.116 62.408 63.100 -0.960 0.000 0.739 11 P CB 1.172 32.330 31.700 -0.903 0.000 1.454 12 K N -1.019 119.237 120.400 -0.240 0.000 2.186 12 K HA 0.002 4.322 4.320 0.000 0.000 0.202 12 K C 1.011 177.590 176.600 -0.034 0.000 1.052 12 K CA 0.974 57.222 56.287 -0.064 0.000 0.965 12 K CB 0.122 32.600 32.500 -0.038 0.000 0.746 12 K HN 0.376 nan 8.250 nan 0.000 0.457 13 K N -0.434 119.912 120.400 -0.090 0.000 2.579 13 K HA 0.283 4.603 4.320 0.000 0.000 0.284 13 K C -1.867 174.661 176.600 -0.121 0.000 0.990 13 K CA -0.867 55.383 56.287 -0.061 0.000 0.880 13 K CB 1.516 33.996 32.500 -0.034 0.000 1.488 13 K HN -0.096 nan 8.250 nan 0.000 0.425 14 M N 2.452 121.979 119.600 -0.121 0.000 2.164 14 M HA 0.289 4.769 4.480 0.000 0.000 0.260 14 M C -2.050 174.128 176.300 -0.203 0.000 0.974 14 M CA -0.234 54.960 55.300 -0.178 0.000 1.020 14 M CB 1.618 34.086 32.600 -0.220 0.000 1.903 14 M HN 0.548 nan 8.290 nan 0.000 0.469 15 D N 4.441 124.735 120.400 -0.177 0.000 2.453 15 D HA 0.434 5.074 4.640 0.000 0.000 0.223 15 D C -0.458 175.689 176.300 -0.255 0.000 1.183 15 D CA 0.190 54.084 54.000 -0.177 0.000 0.933 15 D CB 0.791 41.529 40.800 -0.102 0.000 1.038 15 D HN 0.702 nan 8.370 nan 0.000 0.513 16 A N 3.108 125.654 122.820 -0.457 0.000 2.301 16 A HA 0.232 4.552 4.320 0.000 0.000 0.298 16 A C 0.645 177.989 177.584 -0.400 0.000 1.185 16 A CA -0.657 50.986 52.037 -0.657 0.000 0.830 16 A CB 1.078 19.174 19.000 -1.507 0.000 1.112 16 A HN 0.265 nan 8.150 nan 0.000 0.508 17 E N 1.474 121.555 120.200 -0.199 0.000 2.390 17 E HA 0.152 4.502 4.350 0.000 0.000 0.261 17 E C -0.394 176.271 176.600 0.108 0.000 1.076 17 E CA -0.113 56.268 56.400 -0.031 0.000 0.905 17 E CB 0.706 30.390 29.700 -0.027 0.000 0.984 17 E HN 0.582 nan 8.360 nan 0.000 0.427 18 L N 1.270 122.589 121.223 0.160 0.000 2.477 18 L HA 0.103 4.443 4.340 0.000 0.000 0.272 18 L C 1.438 178.373 176.870 0.109 0.000 1.157 18 L CA 0.878 55.831 54.840 0.188 0.000 0.889 18 L CB 0.002 42.123 42.059 0.102 0.000 1.158 18 L HN 0.925 nan 8.230 nan 0.000 0.473 19 G N 1.802 110.673 108.800 0.118 0.000 2.213 19 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 19 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 19 G C 0.310 175.241 174.900 0.052 0.000 0.991 19 G CA -0.122 45.010 45.100 0.053 0.000 0.629 19 G HN 0.573 nan 8.290 nan 0.000 0.517 20 Q N 0.766 120.610 119.800 0.072 0.000 2.421 20 Q HA 0.383 4.723 4.340 0.000 0.000 0.255 20 Q C 0.129 176.144 176.000 0.024 0.000 1.013 20 Q CA 0.160 55.976 55.803 0.022 0.000 0.895 20 Q CB 0.425 29.145 28.738 -0.030 0.000 1.271 20 Q HN 0.390 nan 8.270 nan 0.000 0.460 21 K N 2.359 122.754 120.400 -0.008 0.000 2.234 21 K HA 0.349 4.669 4.320 0.000 0.000 0.277 21 K C -1.523 175.053 176.600 -0.040 0.000 1.038 21 K CA -0.495 55.783 56.287 -0.014 0.000 0.888 21 K CB 1.014 33.506 32.500 -0.013 0.000 1.091 21 K HN 0.362 nan 8.250 nan 0.000 0.467 22 V N 4.145 124.026 119.914 -0.054 0.000 2.384 22 V HA 0.199 4.319 4.120 0.000 0.000 0.287 22 V C -0.809 175.225 176.094 -0.101 0.000 1.020 22 V CA -0.979 61.260 62.300 -0.102 0.000 0.850 22 V CB 1.519 33.240 31.823 -0.169 0.000 0.987 22 V HN 0.789 nan 8.190 nan 0.000 0.436 23 D N 4.804 125.160 120.400 -0.074 0.000 2.225 23 D HA 0.621 5.261 4.640 0.000 0.000 0.248 23 D C -0.417 175.836 176.300 -0.079 0.000 1.096 23 D CA 0.028 53.991 54.000 -0.061 0.000 0.863 23 D CB 1.636 42.441 40.800 0.007 0.000 1.156 23 D HN 0.332 nan 8.370 nan 0.000 0.450 24 L N 1.605 122.736 121.223 -0.155 0.000 2.346 24 L HA 0.666 5.006 4.340 0.000 0.000 0.276 24 L C -0.420 176.507 176.870 0.094 0.000 1.006 24 L CA -1.179 53.605 54.840 -0.093 0.000 0.817 24 L CB 2.018 43.879 42.059 -0.329 0.000 1.272 24 L HN 0.097 nan 8.230 nan 0.000 0.421 25 V N 2.270 122.385 119.914 0.335 0.000 2.789 25 V HA 0.680 4.800 4.120 0.000 0.000 0.311 25 V C -1.395 174.984 176.094 0.476 0.000 1.073 25 V CA -0.526 62.030 62.300 0.427 0.000 0.921 25 V CB 2.010 33.992 31.823 0.265 0.000 1.009 25 V HN 0.954 nan 8.190 nan 0.000 0.426 26 c N 5.678 124.528 118.600 0.416 0.000 2.442 26 c HA 0.626 5.196 4.570 0.000 0.000 0.335 26 c C -0.494 173.693 174.090 0.161 0.000 1.134 26 c CA -0.405 56.049 56.329 0.208 0.000 1.344 26 c CB 0.417 42.861 42.510 -0.110 0.000 1.956 26 c HN 1.119 nan 8.230 nan 0.000 0.438 27 E N 4.064 124.336 120.200 0.120 0.000 2.200 27 E HA 0.516 4.866 4.350 0.000 0.000 0.283 27 E C -0.957 175.677 176.600 0.058 0.000 1.015 27 E CA -0.294 56.161 56.400 0.091 0.000 0.819 27 E CB 1.239 30.969 29.700 0.050 0.000 1.081 27 E HN 0.669 nan 8.360 nan 0.000 0.397 28 V N 7.018 126.979 119.914 0.079 0.000 2.333 28 V HA 0.246 4.366 4.120 0.000 0.000 0.274 28 V C 0.180 176.273 176.094 -0.002 0.000 1.028 28 V CA -0.343 61.965 62.300 0.014 0.000 0.851 28 V CB 0.587 32.413 31.823 0.005 0.000 1.000 28 V HN 0.666 nan 8.190 nan 0.000 0.456 29 L N 3.954 125.157 121.223 -0.035 0.000 2.440 29 L HA 0.941 5.281 4.340 0.000 0.000 0.262 29 L C 1.379 178.207 176.870 -0.070 0.000 1.072 29 L CA 0.583 55.399 54.840 -0.041 0.000 0.798 29 L CB 1.000 43.038 42.059 -0.035 0.000 1.307 29 L HN 0.771 nan 8.230 nan 0.000 0.475 30 G N 0.441 109.203 108.800 -0.062 0.000 2.972 30 G HA2 -0.275 3.685 3.960 0.000 0.000 0.265 30 G HA3 -0.275 3.685 3.960 0.000 0.000 0.265 30 G C 0.215 175.082 174.900 -0.054 0.000 1.506 30 G CA 0.687 45.744 45.100 -0.072 0.000 1.016 30 G HN 1.553 nan 8.290 nan 0.000 0.563 31 S N -2.237 113.428 115.700 -0.058 0.000 4.636 31 S HA 0.212 4.683 4.470 0.000 0.000 0.044 31 S C 1.057 175.634 174.600 -0.039 0.000 0.860 31 S CA 0.905 59.081 58.200 -0.039 0.000 0.895 31 S CB -0.902 62.280 63.200 -0.031 0.000 0.432 31 S HN 1.730 nan 8.310 nan 0.000 0.796 32 V N 1.579 121.459 119.914 -0.057 0.000 2.300 32 V HA 0.200 4.320 4.120 0.000 0.000 0.241 32 V C 1.891 177.969 176.094 -0.028 0.000 1.034 32 V CA 1.527 63.796 62.300 -0.050 0.000 1.021 32 V CB -0.957 30.817 31.823 -0.080 0.000 0.662 32 V HN 0.899 nan 8.190 nan 0.000 0.458 33 S N -0.863 114.820 115.700 -0.029 0.000 2.713 33 S HA 0.419 4.889 4.470 0.000 0.000 0.296 33 S C 0.252 174.859 174.600 0.012 0.000 1.114 33 S CA -0.766 57.431 58.200 -0.006 0.000 0.997 33 S CB 1.284 64.479 63.200 -0.007 0.000 1.249 33 S HN 0.324 nan 8.310 nan 0.000 0.534 34 Q N 0.385 120.209 119.800 0.041 0.000 2.816 34 Q HA 0.330 4.670 4.340 0.000 0.000 0.220 34 Q C 1.332 177.351 176.000 0.031 0.000 1.143 34 Q CA 0.277 56.129 55.803 0.081 0.000 0.714 34 Q CB -1.032 27.804 28.738 0.163 0.000 4.503 34 Q HN 0.866 nan 8.270 nan 0.000 0.403 35 G N -0.379 108.438 108.800 0.030 0.000 2.479 35 G HA2 0.193 4.153 3.960 0.000 0.000 0.275 35 G HA3 0.193 4.153 3.960 0.000 0.000 0.275 35 G C -0.626 173.902 174.900 -0.619 0.000 1.421 35 G CA 0.031 44.891 45.100 -0.401 0.000 1.059 35 G HN 0.587 nan 8.290 nan 0.000 0.535 36 C N -0.931 117.746 119.300 -1.038 0.000 2.609 36 C HA 0.746 5.206 4.460 0.000 0.000 0.313 36 C C -0.133 174.456 174.990 -0.668 0.000 1.175 36 C CA -0.696 57.768 59.018 -0.923 0.000 1.434 36 C CB 0.675 27.487 27.740 -1.547 0.000 2.005 36 C HN 0.628 nan 8.230 nan 0.000 0.471 37 S N 3.898 119.393 115.700 -0.340 0.000 2.462 37 S HA 0.530 5.000 4.470 0.000 0.000 0.294 37 S C -1.086 173.357 174.600 -0.261 0.000 1.144 37 S CA -0.232 57.925 58.200 -0.072 0.000 1.088 37 S CB 0.624 63.961 63.200 0.227 0.000 1.009 37 S HN 0.800 nan 8.310 nan 0.000 0.484 38 W N 3.024 124.181 121.300 -0.238 0.000 2.417 38 W HA 0.630 5.290 4.660 0.000 0.000 0.317 38 W C -0.555 175.740 176.519 -0.375 0.000 1.121 38 W CA -0.653 56.521 57.345 -0.284 0.000 1.208 38 W CB 0.783 30.048 29.460 -0.326 0.000 1.253 38 W HN 0.379 nan 8.180 nan 0.000 0.533 39 L N 3.827 124.990 121.223 -0.100 0.000 2.354 39 L HA 0.650 4.990 4.340 0.000 0.000 0.264 39 L C -1.044 175.572 176.870 -0.424 0.000 1.008 39 L CA -1.225 53.386 54.840 -0.382 0.000 0.819 39 L CB 1.772 43.431 42.059 -0.668 0.000 1.339 39 L HN 0.219 nan 8.230 nan 0.000 0.420 40 F N 1.366 121.038 119.950 -0.463 0.000 2.578 40 F HA 0.412 4.939 4.527 -0.000 0.000 0.311 40 F C -0.889 174.810 175.800 -0.169 0.000 1.094 40 F CA -0.516 57.201 58.000 -0.473 0.000 0.923 40 F CB 2.046 40.707 39.000 -0.565 0.000 1.230 40 F HN 0.432 nan 8.300 nan 0.000 0.450 41 Q N 5.130 124.508 119.800 -0.702 0.000 2.456 41 Q HA 0.243 4.583 4.340 0.000 0.000 0.252 41 Q C -0.761 174.618 176.000 -1.034 0.000 1.042 41 Q CA -0.716 54.718 55.803 -0.614 0.000 0.766 41 Q CB 0.666 29.354 28.738 -0.084 0.000 1.196 41 Q HN 0.681 nan 8.270 nan 0.000 0.504 42 N N 1.144 119.115 118.700 -1.216 0.000 2.357 42 N HA -0.063 4.678 4.740 0.000 0.000 0.257 42 N C 0.306 175.713 175.510 -0.171 0.000 1.250 42 N CA 0.588 53.261 53.050 -0.628 0.000 0.862 42 N CB 1.084 39.455 38.487 -0.194 0.000 1.066 42 N HN 0.534 nan 8.380 nan 0.000 0.468 43 S N 1.375 117.086 115.700 0.017 0.000 2.507 43 S HA -0.058 4.412 4.470 0.000 0.000 0.235 43 S C 1.616 176.253 174.600 0.063 0.000 0.988 43 S CA 0.429 58.689 58.200 0.100 0.000 0.944 43 S CB 0.091 63.366 63.200 0.125 0.000 0.762 43 S HN 0.567 nan 8.310 nan 0.000 0.526 44 S N 1.593 117.316 115.700 0.038 0.000 2.474 44 S HA -0.004 4.466 4.470 0.000 0.000 0.235 44 S C 0.860 175.468 174.600 0.014 0.000 0.997 44 S CA 0.265 58.482 58.200 0.029 0.000 0.949 44 S CB -0.039 63.182 63.200 0.034 0.000 0.766 44 S HN 0.619 nan 8.310 nan 0.000 0.517 45 S N 0.817 116.515 115.700 -0.003 0.000 2.498 45 S HA 0.514 4.984 4.470 0.000 0.000 0.324 45 S C 0.181 174.776 174.600 -0.007 0.000 1.071 45 S CA -0.920 57.274 58.200 -0.010 0.000 1.113 45 S CB 1.581 64.764 63.200 -0.028 0.000 0.976 45 S HN -0.129 nan 8.310 nan 0.000 0.462 46 K N 1.914 122.313 120.400 -0.002 0.000 2.281 46 K HA 0.127 4.447 4.320 0.000 0.000 0.203 46 K C -0.022 176.566 176.600 -0.020 0.000 1.046 46 K CA 1.028 57.313 56.287 -0.004 0.000 0.938 46 K CB -0.428 32.071 32.500 -0.001 0.000 0.737 46 K HN 0.666 nan 8.250 nan 0.000 0.458 47 L N 1.802 123.009 121.223 -0.026 0.000 2.313 47 L HA 0.297 4.637 4.340 0.000 0.000 0.283 47 L C -2.206 174.634 176.870 -0.050 0.000 1.013 47 L CA -2.242 52.575 54.840 -0.037 0.000 0.816 47 L CB 1.624 43.667 42.059 -0.028 0.000 1.236 47 L HN -0.122 nan 8.230 nan 0.000 0.419 48 P HA -0.074 nan 4.420 nan 0.000 0.254 48 P C -0.837 176.425 177.300 -0.063 0.000 1.467 48 P CA -0.126 62.919 63.100 -0.091 0.000 1.281 48 P CB 0.217 31.842 31.700 -0.126 0.000 1.754 49 Q N 5.257 125.027 119.800 -0.051 0.000 2.465 49 Q HA 0.297 4.637 4.340 0.000 0.000 0.237 49 Q C -2.335 173.655 176.000 -0.018 0.000 1.051 49 Q CA -2.742 53.045 55.803 -0.026 0.000 0.874 49 Q CB 0.526 29.251 28.738 -0.021 0.000 1.207 49 Q HN 0.253 nan 8.270 nan 0.000 0.508 50 P HA 0.067 nan 4.420 nan 0.000 0.271 50 P C -0.783 176.560 177.300 0.072 0.000 1.226 50 P CA 0.013 63.165 63.100 0.087 0.000 0.765 50 P CB 0.704 32.529 31.700 0.209 0.000 0.835 51 T N 0.803 115.383 114.554 0.044 0.000 2.859 51 T HA 0.492 4.842 4.350 0.000 0.000 0.281 51 T C -0.267 174.530 174.700 0.163 0.000 1.005 51 T CA -0.857 61.314 62.100 0.120 0.000 1.025 51 T CB 0.833 69.780 68.868 0.132 0.000 0.977 51 T HN 0.203 nan 8.240 nan 0.000 0.458 52 F N 2.875 122.865 119.950 0.068 0.000 2.418 52 F HA 0.504 5.031 4.527 0.000 0.000 0.341 52 F C 0.426 176.284 175.800 0.096 0.000 1.120 52 F CA -0.160 57.878 58.000 0.063 0.000 1.232 52 F CB 0.741 39.780 39.000 0.065 0.000 1.175 52 F HN 0.410 nan 8.300 nan 0.000 0.569 53 V N 4.185 123.565 119.914 -0.891 0.000 3.134 53 V HA 0.306 4.426 4.120 0.000 0.000 0.222 53 V C -0.342 175.191 176.094 -0.935 0.000 1.247 53 V CA 0.541 62.464 62.300 -0.628 0.000 1.281 53 V CB 0.808 32.348 31.823 -0.472 0.000 1.169 53 V HN 0.648 nan 8.190 nan 0.000 0.512 54 V N -1.022 118.175 119.914 -1.196 0.000 3.204 54 V HA 0.589 4.709 4.120 0.000 0.000 0.298 54 V C -2.382 173.505 176.094 -0.345 0.000 1.328 54 V CA -0.726 61.063 62.300 -0.852 0.000 1.035 54 V CB 2.458 33.545 31.823 -1.227 0.000 1.095 54 V HN 0.400 nan 8.190 nan 0.000 0.442 55 Y N 4.997 125.221 120.300 -0.126 0.000 2.361 55 Y HA 0.777 5.327 4.550 0.000 0.000 0.337 55 Y C -0.481 175.390 175.900 -0.048 0.000 0.965 55 Y CA -0.759 57.345 58.100 0.007 0.000 1.091 55 Y CB 2.036 40.596 38.460 0.167 0.000 1.182 55 Y HN 0.693 nan 8.280 nan 0.000 0.450 56 M N 5.832 125.115 119.600 -0.528 0.000 2.268 56 M HA 0.603 5.083 4.480 0.000 0.000 0.344 56 M C -0.090 175.858 176.300 -0.587 0.000 1.106 56 M CA -0.748 54.366 55.300 -0.310 0.000 1.010 56 M CB 1.617 34.225 32.600 0.015 0.000 1.649 56 M HN 0.841 nan 8.290 nan 0.000 0.443 57 A N 1.750 124.480 122.820 -0.150 0.000 2.445 57 A HA 0.275 4.595 4.320 0.000 0.000 0.242 57 A C 1.131 178.746 177.584 0.051 0.000 1.075 57 A CA 0.169 52.221 52.037 0.027 0.000 0.777 57 A CB 0.256 19.385 19.000 0.215 0.000 1.013 57 A HN 1.018 nan 8.150 nan 0.000 0.493 58 S N 1.701 117.443 115.700 0.070 0.000 2.357 58 S HA -0.173 4.297 4.470 0.000 0.000 0.221 58 S C 1.975 176.582 174.600 0.012 0.000 1.031 58 S CA 1.648 59.907 58.200 0.098 0.000 0.982 58 S CB -1.031 62.218 63.200 0.082 0.000 0.853 58 S HN 1.352 nan 8.310 nan 0.000 0.458 59 S N 2.532 118.227 115.700 -0.009 0.000 2.436 59 S HA -0.075 4.395 4.470 0.000 0.000 0.215 59 S C 0.923 175.355 174.600 -0.280 0.000 1.047 59 S CA 0.473 58.568 58.200 -0.175 0.000 1.086 59 S CB -1.245 61.847 63.200 -0.180 0.000 1.072 59 S HN 0.758 nan 8.310 nan 0.000 0.411 60 H N 1.162 120.256 119.070 0.041 0.000 2.567 60 H HA 0.417 4.973 4.556 0.000 0.000 0.345 60 H C -0.606 174.745 175.328 0.038 0.000 1.169 60 H CA -0.964 55.105 56.048 0.034 0.000 1.227 60 H CB 0.305 30.090 29.762 0.039 0.000 1.607 60 H HN 0.275 nan 8.280 nan 0.000 0.534 61 N N 2.686 121.481 118.700 0.158 0.000 2.416 61 N HA -0.008 4.732 4.740 0.000 0.000 0.271 61 N C -0.100 175.487 175.510 0.129 0.000 1.245 61 N CA 0.599 53.714 53.050 0.109 0.000 0.940 61 N CB 0.329 38.862 38.487 0.076 0.000 1.175 61 N HN 0.379 nan 8.380 nan 0.000 0.483 62 K N 3.734 124.211 120.400 0.129 0.000 2.739 62 K HA 0.116 4.436 4.320 0.000 0.000 0.288 62 K C -0.900 175.784 176.600 0.141 0.000 1.142 62 K CA -0.410 55.959 56.287 0.138 0.000 1.060 62 K CB 0.658 33.249 32.500 0.153 0.000 1.338 62 K HN 0.459 nan 8.250 nan 0.000 0.514 63 I N 0.368 121.009 120.570 0.119 0.000 2.934 63 I HA 0.647 4.817 4.170 0.000 0.000 0.315 63 I C -0.615 175.568 176.117 0.109 0.000 0.997 63 I CA -0.089 61.245 61.300 0.057 0.000 1.184 63 I CB 1.523 39.465 38.000 -0.098 0.000 1.400 63 I HN 0.374 nan 8.210 nan 0.000 0.549 64 T N 3.477 118.074 114.554 0.073 0.000 2.937 64 T HA 0.420 4.770 4.350 0.000 0.000 0.297 64 T C -1.351 173.432 174.700 0.138 0.000 0.991 64 T CA -0.048 62.155 62.100 0.172 0.000 0.990 64 T CB 0.510 69.507 68.868 0.215 0.000 0.991 64 T HN 0.620 nan 8.240 nan 0.000 0.440 65 W N 3.364 124.801 121.300 0.228 0.000 2.478 65 W HA 0.393 5.053 4.660 -0.000 0.000 0.318 65 W C 0.317 176.989 176.519 0.256 0.000 1.062 65 W CA -0.833 56.638 57.345 0.210 0.000 1.210 65 W CB 0.855 30.399 29.460 0.139 0.000 1.325 65 W HN 0.632 nan 8.180 nan 0.000 0.496 66 D N 1.961 122.713 120.400 0.587 0.000 2.423 66 D HA -0.090 4.550 4.640 0.000 0.000 0.238 66 D C 0.814 177.307 176.300 0.322 0.000 1.142 66 D CA 0.091 54.353 54.000 0.438 0.000 0.884 66 D CB 1.273 42.367 40.800 0.490 0.000 1.199 66 D HN 0.666 nan 8.370 nan 0.000 0.438 67 E N 1.915 122.248 120.200 0.221 0.000 2.031 67 E HA -0.175 4.175 4.350 0.000 0.000 0.193 67 E C 0.323 177.003 176.600 0.134 0.000 0.994 67 E CA 0.860 57.351 56.400 0.152 0.000 0.800 67 E CB 0.159 29.924 29.700 0.108 0.000 0.752 67 E HN 0.456 nan 8.360 nan 0.000 0.447 74 L N 0.700 121.720 121.223 -0.337 0.000 2.043 74 L HA 0.061 4.401 4.340 0.000 0.000 0.212 74 L C 0.961 177.525 176.870 -0.509 0.000 1.075 74 L CA 1.556 56.101 54.840 -0.493 0.000 0.752 74 L CB -0.788 40.835 42.059 -0.728 0.000 0.891 74 L HN -0.103 nan 8.230 nan 0.000 0.432 75 F N -0.991 118.868 119.950 -0.150 0.000 2.457 75 F HA 0.719 5.246 4.527 0.000 0.000 0.330 75 F C 0.494 176.270 175.800 -0.041 0.000 1.069 75 F CA -1.032 56.943 58.000 -0.042 0.000 1.009 75 F CB 1.558 40.664 39.000 0.177 0.000 1.276 75 F HN -0.184 nan 8.300 nan 0.000 0.492 76 S N -0.086 115.877 115.700 0.438 0.000 2.543 76 S HA 0.829 5.299 4.470 0.000 0.000 0.274 76 S C -1.735 173.076 174.600 0.351 0.000 1.149 76 S CA -0.418 58.001 58.200 0.366 0.000 0.866 76 S CB 1.290 64.584 63.200 0.157 0.000 1.111 76 S HN 1.009 nan 8.310 nan 0.000 0.457 77 A N 3.505 126.533 122.820 0.346 0.000 2.520 77 A HA 0.897 5.217 4.320 0.000 0.000 0.298 77 A C -0.888 176.782 177.584 0.142 0.000 1.051 77 A CA -0.763 51.371 52.037 0.162 0.000 0.690 77 A CB 1.477 20.492 19.000 0.026 0.000 1.281 77 A HN 1.158 nan 8.150 nan 0.000 0.402 78 M N 0.433 120.096 119.600 0.106 0.000 2.569 78 M HA 0.661 5.141 4.480 0.000 0.000 0.279 78 M C -0.768 175.555 176.300 0.038 0.000 1.253 78 M CA -0.613 54.731 55.300 0.073 0.000 0.867 78 M CB 2.108 34.741 32.600 0.055 0.000 1.727 78 M HN 0.552 nan 8.290 nan 0.000 0.467 79 R N 1.879 122.360 120.500 -0.031 0.000 2.391 79 R HA 0.241 4.581 4.340 0.000 0.000 0.310 79 R C -0.953 175.262 176.300 -0.141 0.000 1.174 79 R CA -0.391 55.601 56.100 -0.179 0.000 1.118 79 R CB 0.174 30.317 30.300 -0.261 0.000 1.134 79 R HN 0.721 nan 8.270 nan 0.000 0.524 80 D N 1.485 121.819 120.400 -0.111 0.000 2.319 80 D HA -0.094 4.546 4.640 0.000 0.000 0.235 80 D C 1.245 177.467 176.300 -0.129 0.000 1.304 80 D CA 0.565 54.512 54.000 -0.088 0.000 0.894 80 D CB 0.704 41.467 40.800 -0.061 0.000 1.183 80 D HN 0.503 nan 8.370 nan 0.000 0.472 81 T N -0.139 114.358 114.554 -0.094 0.000 2.575 81 T HA -0.267 4.083 4.350 0.000 0.000 0.145 81 T C 0.827 175.445 174.700 -0.136 0.000 1.886 81 T CA 0.648 62.689 62.100 -0.097 0.000 1.191 81 T CB -0.299 68.528 68.868 -0.068 0.000 0.870 81 T HN 0.446 nan 8.240 nan 0.000 0.357 82 N N 1.702 120.333 118.700 -0.116 0.000 2.479 82 N HA 0.226 4.966 4.740 0.000 0.000 0.261 82 N C -0.724 174.707 175.510 -0.132 0.000 0.979 82 N CA -0.232 52.738 53.050 -0.134 0.000 0.930 82 N CB 0.665 39.098 38.487 -0.090 0.000 1.172 82 N HN 0.539 nan 8.380 nan 0.000 0.499 83 N N 1.246 119.823 118.700 -0.204 0.000 2.947 83 N HA -0.126 4.614 4.740 0.000 0.000 0.185 83 N C -0.999 174.477 175.510 -0.057 0.000 1.026 83 N CA 0.681 53.692 53.050 -0.065 0.000 1.028 83 N CB -0.639 37.844 38.487 -0.006 0.000 0.985 83 N HN 0.606 nan 8.380 nan 0.000 0.559 84 K N 0.769 121.053 120.400 -0.194 0.000 2.292 84 K HA 0.320 4.640 4.320 0.000 0.000 0.270 84 K C -1.046 175.450 176.600 -0.173 0.000 1.062 84 K CA -0.255 55.983 56.287 -0.081 0.000 0.916 84 K CB 0.375 32.844 32.500 -0.051 0.000 1.166 84 K HN 0.050 nan 8.250 nan 0.000 0.458 85 Y N 1.816 122.149 120.300 0.056 0.000 2.353 85 Y HA 0.198 4.748 4.550 0.000 0.000 0.340 85 Y C 0.175 176.262 175.900 0.312 0.000 0.972 85 Y CA -0.902 57.271 58.100 0.123 0.000 1.157 85 Y CB 1.003 39.469 38.460 0.010 0.000 1.157 85 Y HN 0.151 nan 8.280 nan 0.000 0.495 86 V N 5.641 125.746 119.914 0.319 0.000 2.439 86 V HA 0.313 4.433 4.120 0.000 0.000 0.282 86 V C -0.441 175.735 176.094 0.138 0.000 1.039 86 V CA -0.764 61.674 62.300 0.231 0.000 0.913 86 V CB 1.379 33.262 31.823 0.100 0.000 0.983 86 V HN 0.523 nan 8.190 nan 0.000 0.460 87 L N 5.343 126.454 121.223 -0.185 0.000 2.333 87 L HA 0.830 5.170 4.340 0.000 0.000 0.280 87 L C 0.110 176.777 176.870 -0.338 0.000 1.004 87 L CA 0.182 54.697 54.840 -0.542 0.000 0.820 87 L CB 2.025 43.127 42.059 -1.596 0.000 1.247 87 L HN 0.856 nan 8.230 nan 0.000 0.416 88 T N 3.820 118.298 114.554 -0.127 0.000 2.824 88 T HA 0.616 4.966 4.350 0.000 0.000 0.282 88 T C -0.384 174.363 174.700 0.078 0.000 0.993 88 T CA -0.755 61.317 62.100 -0.046 0.000 0.967 88 T CB 0.800 69.669 68.868 0.002 0.000 0.960 88 T HN 0.594 nan 8.240 nan 0.000 0.441 89 L N 4.120 125.371 121.223 0.047 0.000 2.276 89 L HA 0.415 4.755 4.340 0.000 0.000 0.286 89 L C 1.058 177.926 176.870 -0.003 0.000 1.061 89 L CA -0.848 54.043 54.840 0.085 0.000 0.807 89 L CB 0.287 42.383 42.059 0.062 0.000 1.177 89 L HN 0.760 nan 8.230 nan 0.000 0.429 90 N N 1.562 120.231 118.700 -0.052 0.000 2.135 90 N HA -0.018 4.722 4.740 0.000 0.000 0.186 90 N C -0.137 175.346 175.510 -0.045 0.000 1.027 90 N CA 1.074 54.095 53.050 -0.048 0.000 0.849 90 N CB 0.225 38.670 38.487 -0.069 0.000 1.002 90 N HN 0.527 nan 8.380 nan 0.000 0.425 91 K N 0.484 120.841 120.400 -0.071 0.000 2.507 91 K HA 0.181 4.501 4.320 0.000 0.000 0.252 91 K C -1.552 175.034 176.600 -0.022 0.000 0.943 91 K CA -0.644 55.621 56.287 -0.037 0.000 0.808 91 K CB 1.879 34.340 32.500 -0.065 0.000 1.142 91 K HN -0.062 nan 8.250 nan 0.000 0.426 92 F N 2.748 122.641 119.950 -0.096 0.000 2.443 92 F HA 0.199 4.726 4.527 0.000 0.000 0.353 92 F C 0.347 176.104 175.800 -0.071 0.000 1.101 92 F CA 0.627 58.575 58.000 -0.087 0.000 1.226 92 F CB 0.688 39.648 39.000 -0.068 0.000 1.140 92 F HN 0.617 nan 8.300 nan 0.000 0.557 93 S N 4.811 119.965 115.700 -0.909 0.000 2.672 93 S HA 0.321 4.791 4.470 0.000 0.000 0.271 93 S C 0.087 174.222 174.600 -0.774 0.000 1.171 93 S CA -0.768 57.033 58.200 -0.665 0.000 0.817 93 S CB 1.436 64.446 63.200 -0.316 0.000 1.150 93 S HN 0.562 nan 8.310 nan 0.000 0.478 94 K N 0.896 121.062 120.400 -0.390 0.000 2.281 94 K HA -0.112 4.208 4.320 0.000 0.000 0.203 94 K C 1.313 177.823 176.600 -0.151 0.000 1.046 94 K CA 1.626 57.778 56.287 -0.225 0.000 0.938 94 K CB -0.663 31.775 32.500 -0.104 0.000 0.737 94 K HN 0.758 nan 8.250 nan 0.000 0.458 95 E N 1.659 121.752 120.200 -0.178 0.000 2.031 95 E HA -0.133 4.217 4.350 0.000 0.000 0.193 95 E C 1.431 178.020 176.600 -0.019 0.000 0.994 95 E CA 1.502 57.849 56.400 -0.088 0.000 0.800 95 E CB -0.158 29.459 29.700 -0.138 0.000 0.752 95 E HN 0.642 nan 8.360 nan 0.000 0.447 96 N N 0.837 119.438 118.700 -0.165 0.000 2.314 96 N HA -0.027 4.713 4.740 0.000 0.000 0.200 96 N C 0.070 175.686 175.510 0.177 0.000 1.135 96 N CA -0.036 52.946 53.050 -0.112 0.000 0.835 96 N CB 0.334 38.709 38.487 -0.187 0.000 0.989 96 N HN 0.029 nan 8.380 nan 0.000 0.478 97 E N 1.254 121.531 120.200 0.128 0.000 2.265 97 E HA 0.275 4.625 4.350 0.000 0.000 0.272 97 E C 0.113 176.993 176.600 0.467 0.000 1.067 97 E CA 0.249 56.823 56.400 0.290 0.000 0.900 97 E CB 0.759 30.504 29.700 0.075 0.000 1.017 97 E HN 0.533 nan 8.360 nan 0.000 0.431 98 G N 3.634 112.736 108.800 0.503 0.000 2.404 98 G HA2 0.041 4.001 3.960 0.000 0.000 0.253 98 G HA3 0.041 4.001 3.960 0.000 0.000 0.253 98 G C -1.898 173.118 174.900 0.193 0.000 1.253 98 G CA -0.828 44.435 45.100 0.271 0.000 0.917 98 G HN 0.385 nan 8.290 nan 0.000 0.480 99 Y N 0.098 120.587 120.300 0.314 0.000 2.364 99 Y HA 0.764 5.314 4.550 0.000 0.000 0.340 99 Y C -0.616 175.541 175.900 0.428 0.000 0.975 99 Y CA -0.749 57.583 58.100 0.387 0.000 1.089 99 Y CB 1.741 40.343 38.460 0.236 0.000 1.192 99 Y HN 0.490 nan 8.280 nan 0.000 0.454 100 Y N 3.413 124.051 120.300 0.563 0.000 2.549 100 Y HA 0.723 5.273 4.550 0.000 0.000 0.339 100 Y C -0.565 175.727 175.900 0.653 0.000 1.053 100 Y CA -1.817 56.572 58.100 0.481 0.000 1.105 100 Y CB 1.714 40.332 38.460 0.263 0.000 1.258 100 Y HN 0.489 nan 8.280 nan 0.000 0.478 101 F N -1.002 119.316 119.950 0.614 0.000 2.708 101 F HA 0.607 5.134 4.527 -0.000 0.000 0.309 101 F C -1.165 174.830 175.800 0.326 0.000 1.120 101 F CA -2.014 56.268 58.000 0.470 0.000 0.978 101 F CB -0.076 39.108 39.000 0.306 0.000 1.283 101 F HN 0.621 nan 8.300 nan 0.000 0.439 102 c N 0.501 119.113 118.600 0.019 0.000 2.335 102 c HA 0.927 5.497 4.570 0.000 0.000 0.363 102 c C 0.101 174.156 174.090 -0.059 0.000 1.198 102 c CA -0.460 55.586 56.329 -0.473 0.000 2.279 102 c CB 1.010 42.835 42.510 -1.143 0.000 2.334 102 c HN 1.132 nan 8.230 nan 0.000 0.559 103 S N -0.005 115.589 115.700 -0.177 0.000 2.564 103 S HA 0.836 5.306 4.470 0.000 0.000 0.274 103 S C -1.382 173.093 174.600 -0.208 0.000 1.124 103 S CA -0.375 57.734 58.200 -0.151 0.000 0.869 103 S CB 1.587 64.749 63.200 -0.064 0.000 1.105 103 S HN 1.088 nan 8.310 nan 0.000 0.472 104 V N 2.865 122.663 119.914 -0.194 0.000 3.147 104 V HA 0.655 4.775 4.120 0.000 0.000 0.306 104 V C -1.707 174.372 176.094 -0.024 0.000 1.209 104 V CA -0.822 61.410 62.300 -0.112 0.000 1.023 104 V CB 2.099 33.842 31.823 -0.132 0.000 1.059 104 V HN 0.856 nan 8.190 nan 0.000 0.435 105 I N 0.803 121.382 120.570 0.016 0.000 2.493 105 I HA 0.696 4.866 4.170 0.000 0.000 0.279 105 I C -0.312 175.846 176.117 0.068 0.000 1.045 105 I CA -0.205 61.118 61.300 0.038 0.000 1.106 105 I CB 1.734 39.732 38.000 -0.003 0.000 1.216 105 I HN 0.262 nan 8.210 nan 0.000 0.459 106 S N 4.471 120.258 115.700 0.145 0.000 2.482 106 S HA 0.484 4.954 4.470 0.000 0.000 0.303 106 S C 0.313 174.978 174.600 0.107 0.000 1.091 106 S CA -0.744 57.519 58.200 0.107 0.000 1.057 106 S CB 1.114 64.365 63.200 0.085 0.000 1.031 106 S HN 0.715 nan 8.310 nan 0.000 0.485 107 N N 2.082 120.815 118.700 0.055 0.000 2.714 107 N HA -0.209 4.531 4.740 0.000 0.000 0.252 107 N C 0.029 175.555 175.510 0.027 0.000 1.014 107 N CA 0.852 53.925 53.050 0.039 0.000 0.735 107 N CB -1.219 37.296 38.487 0.047 0.000 0.924 107 N HN 1.045 nan 8.380 nan 0.000 0.540 108 S N -4.111 111.598 115.700 0.015 0.000 3.477 108 S HA -0.222 4.248 4.470 0.000 0.000 0.357 108 S C 0.036 174.617 174.600 -0.031 0.000 1.083 108 S CA 1.079 59.274 58.200 -0.008 0.000 1.042 108 S CB -1.884 61.309 63.200 -0.013 0.000 0.911 108 S HN 0.353 nan 8.310 nan 0.000 0.490 109 V N 1.637 121.534 119.914 -0.029 0.000 2.495 109 V HA 0.504 4.624 4.120 0.000 0.000 0.298 109 V C 0.513 176.439 176.094 -0.281 0.000 1.031 109 V CA -0.762 61.444 62.300 -0.157 0.000 0.871 109 V CB 1.850 33.572 31.823 -0.169 0.000 0.988 109 V HN 0.559 nan 8.190 nan 0.000 0.432 110 M N 4.475 123.841 119.600 -0.390 0.000 2.211 110 M HA 0.480 4.960 4.480 0.000 0.000 0.356 110 M C -1.309 174.494 176.300 -0.829 0.000 1.216 110 M CA 0.068 55.085 55.300 -0.472 0.000 1.134 110 M CB 0.811 33.190 32.600 -0.368 0.000 1.564 110 M HN 0.587 nan 8.290 nan 0.000 0.463 111 Y N 1.606 121.605 120.300 -0.500 0.000 2.499 111 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 111 Y C -0.894 174.621 175.900 -0.640 0.000 0.987 111 Y CA -0.664 57.190 58.100 -0.409 0.000 1.044 111 Y CB 1.629 39.976 38.460 -0.187 0.000 1.245 111 Y HN 0.437 nan 8.280 nan 0.000 0.461 112 F N 0.427 120.469 119.950 0.153 0.000 2.532 112 F HA 0.551 5.078 4.527 0.000 0.000 0.321 112 F C 0.364 176.221 175.800 0.096 0.000 1.089 112 F CA -1.046 57.025 58.000 0.118 0.000 0.926 112 F CB 1.909 40.927 39.000 0.029 0.000 1.168 112 F HN 0.477 nan 8.300 nan 0.000 0.459 113 S N 0.494 116.372 115.700 0.298 0.000 2.640 113 S HA 0.471 4.941 4.470 0.000 0.000 0.262 113 S C 0.227 174.947 174.600 0.199 0.000 1.232 113 S CA -0.848 57.477 58.200 0.209 0.000 0.988 113 S CB 0.719 64.030 63.200 0.185 0.000 1.034 113 S HN 0.529 nan 8.310 nan 0.000 0.569 114 S N -0.502 115.298 115.700 0.166 0.000 2.617 114 S HA 0.374 4.844 4.470 0.000 0.000 0.259 114 S C -0.204 174.514 174.600 0.197 0.000 1.301 114 S CA -0.689 57.588 58.200 0.130 0.000 0.984 114 S CB 0.383 63.655 63.200 0.119 0.000 0.954 114 S HN 0.568 nan 8.310 nan 0.000 0.572 115 V N 1.814 121.822 119.914 0.157 0.000 2.472 115 V HA 0.370 4.490 4.120 0.000 0.000 0.290 115 V C -0.509 175.780 176.094 0.326 0.000 1.037 115 V CA -0.486 61.980 62.300 0.276 0.000 0.908 115 V CB 1.667 33.571 31.823 0.136 0.000 0.985 115 V HN 0.602 nan 8.190 nan 0.000 0.454 116 V N 7.223 127.393 119.914 0.426 0.000 2.313 116 V HA 0.330 4.450 4.120 0.000 0.000 0.278 116 V C -2.474 173.817 176.094 0.327 0.000 1.017 116 V CA -2.050 60.438 62.300 0.313 0.000 0.823 116 V CB 1.464 33.434 31.823 0.246 0.000 1.010 116 V HN 0.757 nan 8.190 nan 0.000 0.443 117 P HA 0.173 nan 4.420 nan 0.000 0.275 117 P C -0.466 176.817 177.300 -0.028 0.000 1.276 117 P CA 0.061 63.149 63.100 -0.021 0.000 0.782 117 P CB 0.652 32.362 31.700 0.018 0.000 0.851 118 V N 6.235 126.165 119.914 0.027 0.000 2.277 118 V HA 0.325 4.445 4.120 0.000 0.000 0.269 118 V C 0.144 176.289 176.094 0.085 0.000 1.036 118 V CA -0.194 62.108 62.300 0.005 0.000 0.821 118 V CB 0.153 31.987 31.823 0.018 0.000 1.052 118 V HN 0.361 nan 8.190 nan 0.000 0.462 119 L N 3.127 124.330 121.223 -0.034 0.000 2.408 119 L HA 0.528 4.868 4.340 0.000 0.000 0.268 119 L C 0.115 177.002 176.870 0.029 0.000 0.986 119 L CA -0.626 54.260 54.840 0.077 0.000 0.820 119 L CB 2.109 44.166 42.059 -0.003 0.000 1.303 119 L HN 0.456 nan 8.230 nan 0.000 0.411 120 Q N 2.900 122.840 119.800 0.234 0.000 2.283 120 Q HA -0.103 4.237 4.340 0.000 0.000 0.301 120 Q C 1.012 177.043 176.000 0.052 0.000 1.063 120 Q CA 0.784 56.721 55.803 0.224 0.000 0.952 120 Q CB 0.656 29.582 28.738 0.313 0.000 1.166 120 Q HN 0.630 nan 8.270 nan 0.000 0.381 121 K N 1.127 121.525 120.400 -0.003 0.000 3.076 121 K HA -0.427 3.893 4.320 0.000 0.000 0.205 121 K C 0.240 176.833 176.600 -0.011 0.000 0.792 121 K CA 2.198 58.476 56.287 -0.015 0.000 0.962 121 K CB -0.371 32.137 32.500 0.013 0.000 1.497 121 K HN 0.631 nan 8.250 nan 0.000 0.605 122 V N 0.000 119.919 119.914 0.009 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.304 62.300 0.007 0.000 1.235 122 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556