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 1lkt_1_E DATA FIRST_RESID 6 DATA SEQUENCE ANVVVSNPRP IFTESRSFKA VANGKIYIGQ IDTDPVNPAN QIPVYIENED DATA SEQUENCE GSHVQITQPL IINAAGKIVY NGQLVKIVTV QGHSMAIYDA NGSQVDYIAN DATA SEQUENCE VLKY 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.585 177.584 0.001 0.000 1.274 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.000 19.000 0.001 0.000 0.831 7 N N 0.735 119.436 118.700 0.001 0.000 2.257 7 N HA 0.009 nan 4.740 nan 0.000 0.200 7 N C -0.867 174.644 175.510 0.002 0.000 1.163 7 N CA 0.127 53.178 53.050 0.002 0.000 0.891 7 N CB 0.943 39.431 38.487 0.002 0.000 1.067 7 N HN -0.035 8.346 8.380 0.002 0.000 0.497 8 V N 2.698 122.613 119.914 0.002 0.000 2.352 8 V HA -0.022 nan 4.120 nan 0.000 0.253 8 V C -0.592 175.503 176.094 0.002 0.000 1.083 8 V CA -0.354 61.948 62.300 0.003 0.000 0.993 8 V CB -1.245 30.579 31.823 0.003 0.000 1.111 8 V HN -0.567 7.624 8.190 0.002 0.000 0.490 9 V N 8.602 128.517 119.914 0.003 0.000 2.649 9 V HA 0.265 nan 4.120 nan 0.000 0.292 9 V C -0.479 175.617 176.094 0.003 0.000 1.055 9 V CA -0.135 62.166 62.300 0.002 0.000 1.023 9 V CB 1.428 33.253 31.823 0.002 0.000 0.992 9 V HN 0.051 8.242 8.190 0.003 0.000 0.480 10 V N 5.047 124.962 119.914 0.002 0.000 2.583 10 V HA 0.387 nan 4.120 nan 0.000 0.287 10 V C -1.030 175.066 176.094 0.002 0.000 1.051 10 V CA -0.433 61.868 62.300 0.003 0.000 1.010 10 V CB 0.069 31.894 31.823 0.003 0.000 0.988 10 V HN 0.237 8.429 8.190 0.002 0.000 0.478 11 S N 4.636 120.337 115.700 0.002 0.000 2.752 11 S HA 0.226 nan 4.470 nan 0.000 0.284 11 S C -1.804 172.797 174.600 0.001 0.000 1.189 11 S CA -0.930 57.271 58.200 0.002 0.000 0.835 11 S CB 1.699 64.900 63.200 0.001 0.000 1.192 11 S HN 0.273 8.584 8.310 0.003 0.000 0.506 12 N N 0.928 119.627 118.700 -0.001 0.000 2.609 12 N HA 0.208 nan 4.740 nan 0.000 0.234 12 N C -1.655 173.850 175.510 -0.007 0.000 1.001 12 N CA -2.206 50.842 53.050 -0.003 0.000 0.926 12 N CB 0.776 39.260 38.487 -0.005 0.000 1.130 12 N HN 0.381 8.759 8.380 -0.002 0.000 0.510 13 P HA -0.004 nan 4.420 nan 0.000 0.229 13 P C -1.006 176.292 177.300 -0.004 0.000 1.160 13 P CA 0.416 63.515 63.100 -0.001 0.000 0.777 13 P CB 0.502 32.206 31.700 0.006 0.000 0.814 14 R N 1.353 121.850 120.500 -0.005 0.000 2.442 14 R HA 0.148 nan 4.340 nan 0.000 0.291 14 R C -1.606 174.668 176.300 -0.043 0.000 1.069 14 R CA -1.384 54.714 56.100 -0.004 0.000 1.022 14 R CB -0.289 30.015 30.300 0.007 0.000 0.976 14 R HN -0.127 8.104 8.270 -0.004 0.036 0.443 15 P HA 0.105 nan 4.420 nan 0.000 0.277 15 P C -1.781 175.344 177.300 -0.292 0.000 1.240 15 P CA -0.584 62.380 63.100 -0.227 0.000 0.798 15 P CB 0.831 32.370 31.700 -0.270 0.000 0.979 16 I N -1.039 119.267 120.570 -0.439 0.000 2.498 16 I HA 0.401 nan 4.170 nan 0.000 0.290 16 I C -1.516 174.291 176.117 -0.517 0.000 1.032 16 I CA -1.672 59.445 61.300 -0.305 0.000 1.073 16 I CB 2.790 40.704 38.000 -0.143 0.000 1.251 16 I HN -0.261 7.669 8.210 -0.465 0.000 0.426 17 F N 7.152 127.084 119.950 -0.029 0.000 2.427 17 F HA 0.373 nan 4.527 nan 0.000 0.346 17 F C -1.077 174.694 175.800 -0.049 0.000 1.120 17 F CA -1.251 56.730 58.000 -0.031 0.000 1.033 17 F CB 1.765 40.751 39.000 -0.023 0.000 1.126 17 F HN 0.829 9.101 8.300 0.162 0.125 0.462 18 T N -1.078 113.517 114.554 0.067 0.000 2.910 18 T HA 0.506 nan 4.350 nan 0.000 0.287 18 T C -0.804 173.915 174.700 0.032 0.000 1.050 18 T CA -2.774 59.325 62.100 -0.000 0.000 1.011 18 T CB 2.563 71.385 68.868 -0.077 0.000 1.195 18 T HN 0.084 8.355 8.240 0.052 0.000 0.540 19 E N 1.416 121.621 120.200 0.008 0.000 2.409 19 E HA 0.038 nan 4.350 nan 0.000 0.257 19 E C 0.371 176.998 176.600 0.045 0.000 1.150 19 E CA -0.227 56.189 56.400 0.027 0.000 0.942 19 E CB 0.899 30.612 29.700 0.021 0.000 0.979 19 E HN 0.099 8.338 8.360 -0.030 0.103 0.447 20 S N 1.386 117.110 115.700 0.041 0.000 2.492 20 S HA 0.072 nan 4.470 nan 0.000 0.218 20 S C 0.591 175.221 174.600 0.050 0.000 1.016 20 S CA 1.360 59.588 58.200 0.046 0.000 0.916 20 S CB 0.280 63.500 63.200 0.034 0.000 0.791 20 S HN 0.369 8.699 8.310 0.032 0.000 0.513 21 R N -0.585 119.943 120.500 0.046 0.000 2.335 21 R HA 0.124 nan 4.340 nan 0.000 0.210 21 R C -1.113 175.223 176.300 0.060 0.000 0.892 21 R CA 0.127 56.255 56.100 0.046 0.000 1.048 21 R CB 0.797 31.117 30.300 0.034 0.000 1.067 21 R HN 0.383 8.678 8.270 0.041 0.000 0.524 22 S N -2.625 113.119 115.700 0.073 0.000 2.588 22 S HA 0.237 nan 4.470 nan 0.000 0.275 22 S C -1.421 173.268 174.600 0.149 0.000 1.130 22 S CA -1.705 56.555 58.200 0.101 0.000 0.855 22 S CB 2.879 66.122 63.200 0.072 0.000 1.116 22 S HN -0.889 7.460 8.310 0.066 0.000 0.472 23 F N 2.670 122.627 119.950 0.013 0.000 2.605 23 F HA 0.218 nan 4.527 nan 0.000 0.352 23 F C -1.436 174.373 175.800 0.014 0.000 1.236 23 F CA -0.558 57.450 58.000 0.012 0.000 1.267 23 F CB -0.740 38.265 39.000 0.009 0.000 1.632 23 F HN 0.267 8.731 8.300 0.273 0.000 0.639 24 K N 4.133 124.408 120.400 -0.209 0.000 2.480 24 K HA 0.272 nan 4.320 nan 0.000 0.258 24 K C -2.241 174.234 176.600 -0.207 0.000 0.990 24 K CA -2.391 53.765 56.287 -0.219 0.000 0.857 24 K CB 4.379 36.833 32.500 -0.075 0.000 1.384 24 K HN -0.628 7.524 8.250 -0.114 0.031 0.446 25 A N -0.432 122.289 122.820 -0.166 0.000 2.304 25 A HA 0.501 nan 4.320 nan 0.000 0.271 25 A C 0.320 177.886 177.584 -0.030 0.000 1.091 25 A CA -0.551 51.430 52.037 -0.094 0.000 0.812 25 A CB 0.833 19.789 19.000 -0.074 0.000 1.056 25 A HN 0.298 8.353 8.150 -0.158 0.000 0.489 26 V N 1.084 121.008 119.914 0.018 0.000 2.071 26 V HA -0.012 nan 4.120 nan 0.000 0.254 26 V C -0.804 175.302 176.094 0.019 0.000 1.456 26 V CA -1.329 60.988 62.300 0.028 0.000 1.383 26 V CB -2.167 29.689 31.823 0.055 0.000 1.433 26 V HN -0.012 8.207 8.190 0.048 0.000 0.499 27 A N 4.057 126.880 122.820 0.005 0.000 2.548 27 A HA -0.129 nan 4.320 nan 0.000 0.247 27 A C -0.646 176.939 177.584 0.002 0.000 1.067 27 A CA 0.757 52.795 52.037 0.001 0.000 0.757 27 A CB 0.103 19.099 19.000 -0.006 0.000 0.996 27 A HN -0.279 7.810 8.150 -0.003 0.059 0.504 28 N N -0.867 117.831 118.700 -0.003 0.000 2.735 28 N HA -0.506 nan 4.740 nan 0.000 0.248 28 N C -0.711 174.795 175.510 -0.007 0.000 1.083 28 N CA 1.116 54.161 53.050 -0.009 0.000 0.703 28 N CB -1.251 37.232 38.487 -0.006 0.000 1.005 28 N HN 0.178 8.556 8.380 -0.003 0.000 0.550 29 G N -3.737 105.056 108.800 -0.011 0.000 2.522 29 G HA2 0.394 nan 3.960 nan 0.000 0.304 29 G HA3 0.394 nan 3.960 nan 0.000 0.304 29 G C -2.082 172.785 174.900 -0.054 0.000 1.210 29 G CA -0.666 44.432 45.100 -0.003 0.000 0.960 29 G HN -0.611 7.654 8.290 -0.012 0.018 0.497 30 K N -1.225 119.148 120.400 -0.045 0.000 2.378 30 K HA 0.834 nan 4.320 nan 0.000 0.252 30 K C -1.263 175.200 176.600 -0.228 0.000 0.931 30 K CA -1.186 54.989 56.287 -0.188 0.000 0.794 30 K CB 3.977 36.340 32.500 -0.228 0.000 1.181 30 K HN 0.526 8.806 8.250 0.049 0.000 0.425 31 I N 2.310 122.643 120.570 -0.394 0.000 2.406 31 I HA 0.631 nan 4.170 nan 0.000 0.290 31 I C -1.260 174.595 176.117 -0.436 0.000 0.999 31 I CA -1.142 59.968 61.300 -0.316 0.000 1.124 31 I CB 2.336 40.117 38.000 -0.364 0.000 1.289 31 I HN 0.482 8.443 8.210 -0.415 0.000 0.441 32 Y N 6.044 126.346 120.300 0.004 0.000 2.377 32 Y HA 0.290 nan 4.550 nan 0.000 0.339 32 Y C -1.428 174.472 175.900 0.001 0.000 1.011 32 Y CA -1.313 56.785 58.100 -0.002 0.000 1.093 32 Y CB 2.679 41.160 38.460 0.035 0.000 1.201 32 Y HN 0.643 9.043 8.280 0.201 0.000 0.455 33 I N 2.139 122.756 120.570 0.077 0.000 2.406 33 I HA 0.497 nan 4.170 nan 0.000 0.290 33 I C -0.724 175.421 176.117 0.048 0.000 0.999 33 I CA -2.035 59.263 61.300 -0.003 0.000 1.124 33 I CB 1.832 39.701 38.000 -0.219 0.000 1.289 33 I HN 0.472 8.851 8.210 0.042 -0.143 0.441 34 G N 4.083 112.947 108.800 0.106 0.000 3.021 34 G HA2 0.566 nan 3.960 nan 0.000 0.290 34 G HA3 0.566 nan 3.960 nan 0.000 0.290 34 G C -1.399 173.574 174.900 0.121 0.000 1.291 34 G CA -0.533 44.627 45.100 0.101 0.000 0.834 34 G HN 0.306 8.687 8.290 0.152 0.000 0.564 35 Q N -0.499 119.359 119.800 0.097 0.000 2.373 35 Q HA 0.013 nan 4.340 nan 0.000 0.255 35 Q C 0.564 176.625 176.000 0.102 0.000 0.980 35 Q CA -0.785 55.073 55.803 0.090 0.000 0.882 35 Q CB 0.897 29.674 28.738 0.066 0.000 1.249 35 Q HN 0.281 8.601 8.270 0.083 0.000 0.438 36 I N 2.857 123.477 120.570 0.083 0.000 2.826 36 I HA -0.496 nan 4.170 nan 0.000 0.295 36 I C -0.010 176.156 176.117 0.081 0.000 1.213 36 I CA 2.392 63.731 61.300 0.065 0.000 1.436 36 I CB -0.075 37.948 38.000 0.039 0.000 1.348 36 I HN 0.306 8.563 8.210 0.077 0.000 0.570 37 D N 2.414 122.876 120.400 0.103 0.000 2.870 37 D HA -0.383 nan 4.640 nan 0.000 0.228 37 D C -1.133 175.263 176.300 0.159 0.000 1.147 37 D CA 1.207 55.294 54.000 0.144 0.000 0.757 37 D CB -1.431 39.425 40.800 0.094 0.000 1.091 37 D HN 0.198 8.615 8.370 0.079 0.000 0.429 38 T N -6.681 107.985 114.554 0.188 0.000 2.883 38 T HA 0.231 nan 4.350 nan 0.000 0.296 38 T C -2.367 172.436 174.700 0.171 0.000 1.117 38 T CA -2.194 59.986 62.100 0.133 0.000 1.006 38 T CB 3.813 72.733 68.868 0.086 0.000 1.191 38 T HN -0.618 7.752 8.240 0.217 0.000 0.508 39 D N 0.371 120.810 120.400 0.064 0.000 2.336 39 D HA 0.425 nan 4.640 nan 0.000 0.249 39 D C 0.096 176.429 176.300 0.056 0.000 1.213 39 D CA -2.817 51.200 54.000 0.028 0.000 0.870 39 D CB 0.727 41.487 40.800 -0.067 0.000 1.076 39 D HN 0.115 8.501 8.370 0.028 0.000 0.483 40 P HA -0.130 nan 4.420 nan 0.000 0.226 40 P C -0.227 177.060 177.300 -0.021 0.000 1.153 40 P CA 0.970 64.142 63.100 0.119 0.000 0.777 40 P CB 0.152 31.995 31.700 0.238 0.000 0.794 41 V N -3.305 116.481 119.914 -0.213 0.000 2.490 41 V HA -0.290 nan 4.120 nan 0.000 0.250 41 V C 0.576 176.459 176.094 -0.352 0.000 1.061 41 V CA 1.686 63.601 62.300 -0.641 0.000 1.064 41 V CB -0.749 30.689 31.823 -0.642 0.000 0.670 41 V HN -0.612 7.708 8.190 -0.101 -0.191 0.461 42 N N 0.570 119.165 118.700 -0.176 0.000 2.420 42 N HA 0.221 nan 4.740 nan 0.000 0.262 42 N C -0.788 174.685 175.510 -0.062 0.000 1.144 42 N CA -2.862 50.123 53.050 -0.107 0.000 0.952 42 N CB 1.114 39.559 38.487 -0.070 0.000 1.081 42 N HN -0.699 7.578 8.380 -0.136 0.021 0.480 43 P HA -0.210 nan 4.420 nan 0.000 0.218 43 P C 0.342 177.635 177.300 -0.012 0.000 1.146 43 P CA 2.364 65.451 63.100 -0.020 0.000 0.813 43 P CB 0.107 31.795 31.700 -0.021 0.000 0.778 44 A N -2.827 119.984 122.820 -0.016 0.000 2.121 44 A HA -0.153 nan 4.320 nan 0.000 0.218 44 A C 1.220 178.805 177.584 0.002 0.000 1.154 44 A CA 2.184 54.217 52.037 -0.007 0.000 0.679 44 A CB -0.604 18.390 19.000 -0.009 0.000 0.795 44 A HN -0.104 8.314 8.150 -0.025 -0.283 0.458 45 N N -4.320 114.383 118.700 0.006 0.000 2.254 45 N HA 0.216 nan 4.740 nan 0.000 0.190 45 N C -1.218 174.312 175.510 0.034 0.000 1.107 45 N CA -0.070 52.995 53.050 0.024 0.000 0.869 45 N CB 1.069 39.575 38.487 0.032 0.000 0.983 45 N HN 0.163 8.359 8.380 -0.003 0.182 0.487 46 Q N -0.561 119.252 119.800 0.023 0.000 2.340 46 Q HA 0.063 nan 4.340 nan 0.000 0.249 46 Q C -0.627 175.374 176.000 0.001 0.000 0.957 46 Q CA 0.733 56.548 55.803 0.021 0.000 0.882 46 Q CB 0.976 29.726 28.738 0.019 0.000 1.235 46 Q HN -0.650 7.461 8.270 0.012 0.166 0.439 47 I N -2.756 117.804 120.570 -0.016 0.000 2.910 47 I HA 0.493 nan 4.170 nan 0.000 0.310 47 I C -2.369 173.687 176.117 -0.102 0.000 1.043 47 I CA -3.836 57.445 61.300 -0.032 0.000 1.053 47 I CB 0.605 38.604 38.000 -0.001 0.000 1.242 47 I HN -0.308 7.890 8.210 -0.020 0.000 0.452 48 P HA 0.110 nan 4.420 nan 0.000 0.271 48 P C -1.591 175.425 177.300 -0.474 0.000 1.216 48 P CA -0.061 62.838 63.100 -0.335 0.000 0.776 48 P CB 0.353 31.850 31.700 -0.338 0.000 0.881 49 V N -4.477 115.081 119.914 -0.593 0.000 2.604 49 V HA 0.803 nan 4.120 nan 0.000 0.305 49 V C -1.431 174.308 176.094 -0.592 0.000 1.043 49 V CA -2.323 59.709 62.300 -0.446 0.000 0.888 49 V CB 1.853 33.514 31.823 -0.269 0.000 0.995 49 V HN 0.105 7.951 8.190 -0.573 0.000 0.429 50 Y N 2.288 122.552 120.300 -0.060 0.000 2.536 50 Y HA 0.660 nan 4.550 nan 0.000 0.347 50 Y C -0.605 175.291 175.900 -0.008 0.000 1.000 50 Y CA -2.444 55.640 58.100 -0.026 0.000 1.051 50 Y CB 4.166 42.651 38.460 0.042 0.000 1.259 50 Y HN 0.497 8.822 8.280 0.075 0.000 0.468 51 I N 1.061 121.702 120.570 0.119 0.000 2.396 51 I HA 0.176 nan 4.170 nan 0.000 0.292 51 I C -1.189 174.966 176.117 0.063 0.000 0.999 51 I CA -0.231 61.090 61.300 0.035 0.000 1.310 51 I CB 1.480 39.443 38.000 -0.061 0.000 1.404 51 I HN 0.670 8.823 8.210 0.099 0.116 0.496 52 E N 7.910 128.115 120.200 0.009 0.000 2.073 52 E HA 0.236 nan 4.350 nan 0.000 0.269 52 E C -0.909 175.609 176.600 -0.138 0.000 0.917 52 E CA -1.581 54.713 56.400 -0.176 0.000 0.757 52 E CB 1.269 30.893 29.700 -0.127 0.000 1.111 52 E HN 0.333 8.711 8.360 0.030 0.000 0.410 53 N N 7.165 125.769 118.700 -0.161 0.000 2.399 53 N HA -0.089 nan 4.740 nan 0.000 0.250 53 N C 1.185 176.642 175.510 -0.089 0.000 1.272 53 N CA 0.562 53.559 53.050 -0.088 0.000 0.928 53 N CB 0.705 39.152 38.487 -0.067 0.000 1.158 53 N HN 0.443 8.688 8.380 -0.225 0.000 0.463 54 E N 1.774 121.945 120.200 -0.048 0.000 2.160 54 E HA -0.351 nan 4.350 nan 0.000 0.195 54 E C 0.237 176.810 176.600 -0.045 0.000 0.991 54 E CA 2.896 59.274 56.400 -0.037 0.000 0.810 54 E CB -0.140 29.549 29.700 -0.019 0.000 0.742 54 E HN 0.374 8.715 8.360 -0.032 0.000 0.466 55 D N -3.267 117.104 120.400 -0.048 0.000 2.182 55 D HA -0.207 nan 4.640 nan 0.000 0.201 55 D C 0.767 177.028 176.300 -0.065 0.000 0.986 55 D CA 0.754 54.727 54.000 -0.046 0.000 0.847 55 D CB 0.326 41.102 40.800 -0.040 0.000 0.942 55 D HN -0.046 8.279 8.370 -0.045 0.018 0.467 56 G N -1.314 107.419 108.800 -0.113 0.000 2.218 56 G HA2 -0.340 nan 3.960 nan 0.000 0.216 56 G HA3 -0.340 nan 3.960 nan 0.000 0.216 56 G C -1.200 173.550 174.900 -0.249 0.000 0.994 56 G CA -0.147 44.862 45.100 -0.152 0.000 0.637 56 G HN 0.058 8.096 8.290 -0.127 0.176 0.505 57 S N -0.314 115.272 115.700 -0.190 0.000 2.614 57 S HA 0.030 nan 4.470 nan 0.000 0.265 57 S C -1.527 172.892 174.600 -0.303 0.000 1.303 57 S CA -0.256 57.857 58.200 -0.145 0.000 1.000 57 S CB 1.344 64.511 63.200 -0.054 0.000 0.935 57 S HN -0.685 7.577 8.310 -0.134 -0.033 0.551 58 H N -0.480 118.564 119.070 -0.043 0.000 2.538 58 H HA 0.444 nan 4.556 nan 0.000 0.353 58 H C -1.431 173.910 175.328 0.021 0.000 1.109 58 H CA -0.336 55.693 56.048 -0.032 0.000 1.192 58 H CB 2.557 32.224 29.762 -0.159 0.000 1.555 58 H HN 0.107 8.439 8.280 0.087 0.000 0.518 59 V N 5.036 125.053 119.914 0.172 0.000 2.376 59 V HA 0.322 nan 4.120 nan 0.000 0.287 59 V C -1.997 174.178 176.094 0.135 0.000 1.015 59 V CA -2.152 60.223 62.300 0.124 0.000 0.834 59 V CB 2.447 34.291 31.823 0.034 0.000 1.001 59 V HN 0.602 8.882 8.190 0.150 0.000 0.428 60 Q N 9.256 129.187 119.800 0.218 0.000 2.300 60 Q HA 0.149 nan 4.340 nan 0.000 0.280 60 Q C -0.895 175.016 176.000 -0.148 0.000 1.033 60 Q CA 0.880 56.679 55.803 -0.007 0.000 0.903 60 Q CB 0.455 29.177 28.738 -0.028 0.000 1.195 60 Q HN 0.388 8.813 8.270 0.257 0.000 0.386 61 I N -0.602 119.810 120.570 -0.263 0.000 2.957 61 I HA 0.399 nan 4.170 nan 0.000 0.310 61 I C -1.723 174.269 176.117 -0.208 0.000 1.063 61 I CA -2.550 58.577 61.300 -0.289 0.000 1.033 61 I CB 3.163 40.828 38.000 -0.558 0.000 1.230 61 I HN -0.033 7.986 8.210 -0.319 0.000 0.447 62 T N 0.953 115.433 114.554 -0.123 0.000 2.849 62 T HA -0.010 nan 4.350 nan 0.000 0.284 62 T C -0.379 174.269 174.700 -0.088 0.000 1.004 62 T CA -0.266 61.786 62.100 -0.080 0.000 1.021 62 T CB 0.446 69.301 68.868 -0.021 0.000 1.013 62 T HN 0.182 8.368 8.240 -0.089 0.000 0.527 63 Q N 2.053 121.807 119.800 -0.076 0.000 2.248 63 Q HA 0.461 nan 4.340 nan 0.000 0.263 63 Q C -1.426 174.527 176.000 -0.079 0.000 1.007 63 Q CA -2.477 53.267 55.803 -0.098 0.000 0.877 63 Q CB 1.104 29.805 28.738 -0.063 0.000 1.315 63 Q HN 0.188 8.424 8.270 -0.057 0.000 0.454 64 P HA 0.303 nan 4.420 nan 0.000 0.276 64 P C -1.671 175.461 177.300 -0.280 0.000 1.261 64 P CA -0.443 62.382 63.100 -0.457 0.000 0.800 64 P CB 1.114 32.263 31.700 -0.919 0.000 1.066 65 L N -0.521 120.525 121.223 -0.295 0.000 2.305 65 L HA 0.167 nan 4.340 nan 0.000 0.281 65 L C 0.091 176.850 176.870 -0.186 0.000 1.085 65 L CA -0.521 54.206 54.840 -0.189 0.000 0.813 65 L CB 0.522 42.463 42.059 -0.196 0.000 1.157 65 L HN 0.240 8.241 8.230 -0.381 0.000 0.436 66 I N 2.679 123.191 120.570 -0.097 0.000 2.428 66 I HA 0.225 nan 4.170 nan 0.000 0.289 66 I C -0.897 175.179 176.117 -0.069 0.000 1.019 66 I CA -1.483 59.769 61.300 -0.081 0.000 1.351 66 I CB -0.308 37.670 38.000 -0.037 0.000 1.412 66 I HN 0.528 8.714 8.210 -0.040 0.000 0.513 67 I N 6.341 126.868 120.570 -0.072 0.000 2.321 67 I HA 0.166 nan 4.170 nan 0.000 0.291 67 I C -1.041 175.074 176.117 -0.003 0.000 0.998 67 I CA -1.140 60.140 61.300 -0.033 0.000 1.227 67 I CB 0.333 38.305 38.000 -0.047 0.000 1.368 67 I HN 0.417 8.579 8.210 -0.080 0.000 0.466 68 N N 8.171 126.881 118.700 0.016 0.000 2.328 68 N HA -0.001 nan 4.740 nan 0.000 0.277 68 N C 0.976 176.491 175.510 0.008 0.000 1.286 68 N CA 0.143 53.198 53.050 0.008 0.000 0.949 68 N CB 0.908 39.400 38.487 0.008 0.000 1.136 68 N HN 0.573 8.869 8.380 0.032 0.103 0.550 69 A N -3.101 119.719 122.820 -0.000 0.000 2.070 69 A HA -0.152 nan 4.320 nan 0.000 0.220 69 A C -0.098 177.480 177.584 -0.010 0.000 1.159 69 A CA 2.628 54.662 52.037 -0.006 0.000 0.656 69 A CB -0.859 18.135 19.000 -0.009 0.000 0.800 69 A HN 0.506 8.654 8.150 -0.002 0.000 0.453 70 A N -5.064 117.754 122.820 -0.002 0.000 2.238 70 A HA -0.046 nan 4.320 nan 0.000 0.208 70 A C 0.630 178.213 177.584 -0.001 0.000 1.177 70 A CA -0.139 51.892 52.037 -0.008 0.000 0.804 70 A CB -0.553 18.447 19.000 -0.000 0.000 0.823 70 A HN -0.269 7.850 8.150 0.004 0.033 0.482 71 G N -3.375 105.442 108.800 0.028 0.000 2.137 71 G HA2 -0.370 nan 3.960 nan 0.000 0.237 71 G HA3 -0.370 nan 3.960 nan 0.000 0.237 71 G C -1.603 173.398 174.900 0.168 0.000 1.002 71 G CA 0.135 45.284 45.100 0.082 0.000 0.702 71 G HN -0.255 7.861 8.290 0.025 0.189 0.515 72 K N -1.920 118.556 120.400 0.127 0.000 2.259 72 K HA 0.458 nan 4.320 nan 0.000 0.249 72 K C -0.917 175.764 176.600 0.135 0.000 0.942 72 K CA -2.223 54.157 56.287 0.155 0.000 0.816 72 K CB 2.382 34.930 32.500 0.080 0.000 1.155 72 K HN -0.590 7.680 8.250 0.079 0.027 0.428 73 I N 2.248 122.917 120.570 0.165 0.000 2.618 73 I HA 0.213 nan 4.170 nan 0.000 0.284 73 I C -1.200 174.962 176.117 0.076 0.000 1.146 73 I CA 1.291 62.641 61.300 0.085 0.000 1.425 73 I CB -0.072 37.973 38.000 0.076 0.000 1.383 73 I HN 0.418 8.774 8.210 0.243 0.000 0.562 74 V N 7.480 127.432 119.914 0.062 0.000 2.789 74 V HA 0.638 nan 4.120 nan 0.000 0.311 74 V C -2.764 173.404 176.094 0.123 0.000 1.073 74 V CA -2.087 60.256 62.300 0.071 0.000 0.921 74 V CB 3.805 35.646 31.823 0.030 0.000 1.009 74 V HN -0.017 8.198 8.190 0.042 0.000 0.426 75 Y N 7.551 127.843 120.300 -0.012 0.000 2.361 75 Y HA 0.303 nan 4.550 nan 0.000 0.328 75 Y C -1.227 174.666 175.900 -0.011 0.000 1.044 75 Y CA -0.870 57.221 58.100 -0.017 0.000 1.085 75 Y CB 3.288 41.740 38.460 -0.014 0.000 1.194 75 Y HN 0.973 9.339 8.280 0.144 0.000 0.438 76 N N 8.112 126.444 118.700 -0.613 0.000 2.740 76 N HA -0.321 nan 4.740 nan 0.000 0.248 76 N C -0.135 175.277 175.510 -0.164 0.000 1.062 76 N CA 0.479 53.280 53.050 -0.415 0.000 0.704 76 N CB -0.678 37.579 38.487 -0.384 0.000 0.968 76 N HN 0.730 8.658 8.380 -0.752 0.000 0.547 77 G N -6.074 102.655 108.800 -0.118 0.000 2.189 77 G HA2 -0.380 nan 3.960 nan 0.000 0.267 77 G HA3 -0.380 nan 3.960 nan 0.000 0.267 77 G C -1.581 173.306 174.900 -0.022 0.000 0.975 77 G CA 0.176 45.241 45.100 -0.058 0.000 0.644 77 G HN 0.201 8.408 8.290 -0.140 0.000 0.537 78 Q N -2.132 117.667 119.800 -0.001 0.000 2.394 78 Q HA 0.292 nan 4.340 nan 0.000 0.273 78 Q C -1.393 174.637 176.000 0.049 0.000 1.089 78 Q CA -2.065 53.754 55.803 0.026 0.000 0.812 78 Q CB 2.627 31.386 28.738 0.036 0.000 1.353 78 Q HN -0.511 7.583 8.270 -0.007 0.173 0.438 79 L N 2.406 123.654 121.223 0.042 0.000 2.410 79 L HA 0.279 nan 4.340 nan 0.000 0.273 79 L C -0.311 176.596 176.870 0.060 0.000 1.144 79 L CA 0.518 55.389 54.840 0.052 0.000 0.863 79 L CB -0.488 41.595 42.059 0.040 0.000 1.140 79 L HN 0.307 8.556 8.230 0.031 0.000 0.463 80 V N -1.280 118.678 119.914 0.074 0.000 3.113 80 V HA 0.471 nan 4.120 nan 0.000 0.316 80 V C -1.784 174.346 176.094 0.060 0.000 1.125 80 V CA -3.673 58.667 62.300 0.067 0.000 1.026 80 V CB 2.244 34.115 31.823 0.081 0.000 1.080 80 V HN -0.158 8.080 8.190 0.080 0.000 0.444 81 K N 1.961 122.390 120.400 0.048 0.000 2.307 81 K HA 0.336 nan 4.320 nan 0.000 0.263 81 K C -1.315 175.321 176.600 0.059 0.000 0.973 81 K CA -1.200 55.120 56.287 0.055 0.000 0.846 81 K CB 1.370 33.895 32.500 0.042 0.000 1.100 81 K HN 0.283 8.556 8.250 0.037 0.000 0.438 82 I N 3.955 124.566 120.570 0.068 0.000 2.412 82 I HA 0.642 nan 4.170 nan 0.000 0.296 82 I C -0.323 175.850 176.117 0.092 0.000 0.987 82 I CA -1.533 59.803 61.300 0.060 0.000 1.180 82 I CB 0.422 38.427 38.000 0.009 0.000 1.340 82 I HN 0.091 8.349 8.210 0.080 0.000 0.455 83 V N 1.617 121.610 119.914 0.132 0.000 3.078 83 V HA 0.725 nan 4.120 nan 0.000 0.311 83 V C -2.159 174.034 176.094 0.166 0.000 1.138 83 V CA -1.855 60.538 62.300 0.154 0.000 1.007 83 V CB 4.172 36.112 31.823 0.195 0.000 1.045 83 V HN 0.842 9.126 8.190 0.157 0.000 0.432 84 T N -3.809 110.829 114.554 0.140 0.000 2.901 84 T HA 0.509 nan 4.350 nan 0.000 0.293 84 T C -0.188 174.595 174.700 0.138 0.000 1.084 84 T CA -0.891 61.295 62.100 0.143 0.000 1.008 84 T CB 2.864 71.762 68.868 0.050 0.000 1.170 84 T HN -0.349 7.978 8.240 0.144 0.000 0.509 85 V N -0.782 119.212 119.914 0.133 0.000 2.407 85 V HA -0.166 nan 4.120 nan 0.000 0.245 85 V C -0.182 175.955 176.094 0.072 0.000 1.041 85 V CA 2.539 64.877 62.300 0.064 0.000 1.040 85 V CB -0.063 31.790 31.823 0.050 0.000 0.671 85 V HN 0.643 8.937 8.190 0.173 0.000 0.455 86 Q N -1.557 118.305 119.800 0.104 0.000 2.572 86 Q HA 0.262 nan 4.340 nan 0.000 0.284 86 Q C -0.155 175.934 176.000 0.147 0.000 1.091 86 Q CA -1.867 53.994 55.803 0.096 0.000 0.840 86 Q CB 1.821 30.602 28.738 0.071 0.000 1.433 86 Q HN -0.529 7.814 8.270 0.121 0.000 0.471 87 G N -2.356 106.487 108.800 0.072 0.000 2.690 87 G HA2 -0.133 nan 3.960 nan 0.000 0.239 87 G HA3 -0.133 nan 3.960 nan 0.000 0.239 87 G C -1.261 173.678 174.900 0.066 0.000 1.233 87 G CA -0.102 44.993 45.100 -0.009 0.000 0.847 87 G HN 0.259 8.577 8.290 0.047 0.000 0.588 88 H N -6.201 112.881 119.070 0.020 0.000 2.990 88 H HA 0.369 nan 4.556 nan 0.000 0.336 88 H C -1.696 173.631 175.328 -0.001 0.000 1.306 88 H CA -1.666 54.393 56.048 0.019 0.000 1.118 88 H CB 2.349 32.125 29.762 0.023 0.000 1.856 88 H HN -0.256 7.716 8.280 -0.514 0.000 0.538 89 S N -1.976 113.827 115.700 0.172 0.000 2.617 89 S HA 0.790 nan 4.470 nan 0.000 0.283 89 S C -1.000 173.688 174.600 0.148 0.000 1.189 89 S CA -1.439 56.795 58.200 0.055 0.000 1.036 89 S CB 1.824 65.094 63.200 0.117 0.000 1.014 89 S HN 0.245 8.569 8.310 0.216 0.115 0.522 90 M N 1.333 120.941 119.600 0.012 0.000 2.324 90 M HA 0.565 nan 4.480 nan 0.000 0.288 90 M C -3.005 173.358 176.300 0.106 0.000 1.097 90 M CA -0.403 54.959 55.300 0.104 0.000 0.928 90 M CB 4.177 36.840 32.600 0.106 0.000 1.648 90 M HN 0.904 8.952 8.290 -0.230 0.105 0.460 91 A N 5.734 128.712 122.820 0.263 0.000 2.343 91 A HA 1.012 nan 4.320 nan 0.000 0.316 91 A C -2.565 175.198 177.584 0.297 0.000 1.104 91 A CA -1.814 50.438 52.037 0.359 0.000 0.768 91 A CB 3.080 22.423 19.000 0.571 0.000 1.213 91 A HN 0.732 9.044 8.150 0.270 0.000 0.456 92 I N 2.183 122.824 120.570 0.119 0.000 2.436 92 I HA 0.708 nan 4.170 nan 0.000 0.289 92 I C -1.732 174.381 176.117 -0.006 0.000 1.010 92 I CA -0.991 60.354 61.300 0.076 0.000 1.098 92 I CB 2.173 40.169 38.000 -0.006 0.000 1.266 92 I HN 0.764 8.988 8.210 0.024 0.000 0.434 93 Y N 6.193 126.533 120.300 0.067 0.000 2.485 93 Y HA 0.522 nan 4.550 nan 0.000 0.345 93 Y C -0.942 174.977 175.900 0.032 0.000 0.998 93 Y CA -1.627 56.517 58.100 0.073 0.000 1.059 93 Y CB 3.191 41.729 38.460 0.131 0.000 1.234 93 Y HN 0.846 9.341 8.280 0.359 0.000 0.461 94 D N 0.806 121.305 120.400 0.166 0.000 2.447 94 D HA 0.215 nan 4.640 nan 0.000 0.265 94 D C 0.993 177.351 176.300 0.096 0.000 1.250 94 D CA -1.733 52.324 54.000 0.096 0.000 1.046 94 D CB 0.656 41.492 40.800 0.060 0.000 1.095 94 D HN 0.644 9.108 8.370 0.157 0.000 0.555 95 A N -2.527 120.326 122.820 0.055 0.000 2.070 95 A HA -0.244 nan 4.320 nan 0.000 0.220 95 A C 0.871 178.483 177.584 0.047 0.000 1.159 95 A CA 2.384 54.445 52.037 0.041 0.000 0.656 95 A CB -0.410 18.603 19.000 0.022 0.000 0.800 95 A HN 0.505 8.680 8.150 0.043 0.000 0.453 96 N N -2.592 116.143 118.700 0.058 0.000 2.314 96 N HA -0.026 nan 4.740 nan 0.000 0.200 96 N C 0.302 175.858 175.510 0.077 0.000 1.135 96 N CA -0.317 52.766 53.050 0.054 0.000 0.835 96 N CB 0.301 38.815 38.487 0.044 0.000 0.989 96 N HN -0.531 8.038 8.380 0.061 -0.153 0.478 97 G N -0.762 108.108 108.800 0.116 0.000 2.160 97 G HA2 -0.430 nan 3.960 nan 0.000 0.251 97 G HA3 -0.430 nan 3.960 nan 0.000 0.251 97 G C -0.841 174.221 174.900 0.271 0.000 1.008 97 G CA 0.609 45.805 45.100 0.160 0.000 0.724 97 G HN -0.131 8.067 8.290 0.117 0.162 0.514 98 S N 0.503 116.339 115.700 0.226 0.000 2.480 98 S HA 0.121 nan 4.470 nan 0.000 0.286 98 S C -0.995 173.644 174.600 0.066 0.000 1.180 98 S CA -0.676 57.612 58.200 0.148 0.000 1.075 98 S CB 1.822 65.063 63.200 0.070 0.000 0.996 98 S HN -0.448 8.220 8.310 0.179 -0.251 0.487 99 Q N 6.630 126.348 119.800 -0.136 0.000 2.281 99 Q HA 0.038 nan 4.340 nan 0.000 0.267 99 Q C -0.633 175.204 176.000 -0.271 0.000 1.053 99 Q CA 0.774 56.230 55.803 -0.577 0.000 0.905 99 Q CB 0.230 28.599 28.738 -0.615 0.000 1.195 99 Q HN 0.524 8.772 8.270 -0.037 0.000 0.398 100 V N 7.242 127.017 119.914 -0.231 0.000 2.379 100 V HA 0.006 nan 4.120 nan 0.000 0.243 100 V C -0.442 175.614 176.094 -0.064 0.000 1.035 100 V CA 2.186 64.434 62.300 -0.087 0.000 1.035 100 V CB 0.611 32.416 31.823 -0.029 0.000 0.673 100 V HN 0.945 8.836 8.190 -0.319 0.107 0.457 101 D N -4.292 116.064 120.400 -0.074 0.000 2.623 101 D HA 0.305 nan 4.640 nan 0.000 0.241 101 D C -3.115 173.211 176.300 0.044 0.000 1.241 101 D CA -0.775 53.219 54.000 -0.009 0.000 0.788 101 D CB 4.336 45.138 40.800 0.003 0.000 1.413 101 D HN -0.579 7.711 8.370 -0.133 0.000 0.429 102 Y N 0.901 121.164 120.300 -0.061 0.000 2.362 102 Y HA 0.521 nan 4.550 nan 0.000 0.326 102 Y C -1.878 174.014 175.900 -0.013 0.000 1.083 102 Y CA -0.991 57.091 58.100 -0.030 0.000 1.073 102 Y CB 2.557 41.000 38.460 -0.028 0.000 1.211 102 Y HN -0.024 8.315 8.280 0.099 0.000 0.433 103 I N 7.921 128.115 120.570 -0.627 0.000 2.354 103 I HA 0.277 nan 4.170 nan 0.000 0.286 103 I C -0.615 175.033 176.117 -0.782 0.000 1.007 103 I CA -1.774 59.213 61.300 -0.522 0.000 1.167 103 I CB 0.479 38.274 38.000 -0.340 0.000 1.320 103 I HN 0.974 8.755 8.210 -0.537 0.107 0.458 104 A N 8.695 131.116 122.820 -0.664 0.000 1.902 104 A HA -0.264 nan 4.320 nan 0.000 0.217 104 A C -0.782 176.707 177.584 -0.158 0.000 1.181 104 A CA 3.305 55.108 52.037 -0.389 0.000 0.623 104 A CB 0.264 19.245 19.000 -0.032 0.000 0.818 104 A HN 0.569 8.470 8.150 -0.414 0.000 0.443 105 N N -4.565 114.068 118.700 -0.112 0.000 2.581 105 N HA 0.143 nan 4.740 nan 0.000 0.279 105 N C 0.263 175.727 175.510 -0.076 0.000 1.124 105 N CA -1.108 51.899 53.050 -0.073 0.000 0.833 105 N CB 1.446 39.919 38.487 -0.023 0.000 1.338 105 N HN -0.594 7.726 8.380 -0.100 0.000 0.533 106 V N 6.137 125.948 119.914 -0.172 0.000 2.392 106 V HA -0.343 nan 4.120 nan 0.000 0.249 106 V C 1.220 177.265 176.094 -0.082 0.000 1.059 106 V CA 4.112 66.307 62.300 -0.176 0.000 1.051 106 V CB -0.424 31.146 31.823 -0.422 0.000 0.658 106 V HN 0.908 8.957 8.190 -0.235 0.000 0.455 107 L N -2.936 118.227 121.223 -0.101 0.000 2.131 107 L HA -0.216 nan 4.340 nan 0.000 0.210 107 L C 1.273 178.140 176.870 -0.006 0.000 1.092 107 L CA 2.294 57.106 54.840 -0.046 0.000 0.759 107 L CB -0.541 41.491 42.059 -0.046 0.000 0.903 107 L HN 0.020 8.147 8.230 -0.148 0.014 0.435 108 K N -3.502 116.902 120.400 0.006 0.000 2.314 108 K HA -0.156 nan 4.320 nan 0.000 0.198 108 K C 0.120 176.734 176.600 0.023 0.000 1.045 108 K CA 0.993 57.286 56.287 0.009 0.000 0.988 108 K CB 0.728 33.231 32.500 0.006 0.000 0.783 108 K HN -0.689 7.436 8.250 -0.003 0.123 0.484 109 Y N 0.000 120.268 120.300 -0.054 0.000 2.660 109 Y HA 0.000 nan 4.550 nan 0.000 0.201 109 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 109 Y CB 0.000 38.429 38.460 -0.051 0.000 1.050 109 Y HN 0.000 8.235 8.280 0.154 0.137 0.758