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 1vq8_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 Q N 1.441 121.233 119.800 -0.014 0.000 2.193 2 Q HA 0.819 5.159 4.340 0.000 0.000 0.246 2 Q C -1.277 174.709 176.000 -0.023 0.000 0.959 2 Q CA -0.421 55.363 55.803 -0.032 0.000 0.904 2 Q CB 2.324 31.058 28.738 -0.006 0.000 1.238 2 Q HN 0.869 nan 8.270 nan 0.000 0.469 3 M N 1.833 121.417 119.600 -0.026 0.000 2.373 3 M HA 0.297 4.777 4.480 0.000 0.000 0.290 3 M C -2.779 173.626 176.300 0.176 0.000 1.143 3 M CA -1.570 53.754 55.300 0.041 0.000 0.949 3 M CB 2.802 35.414 32.600 0.021 0.000 1.756 3 M HN 0.204 nan 8.290 nan 0.000 0.494 4 P HA 0.118 nan 4.420 nan 0.000 0.271 4 P C -0.538 177.021 177.300 0.431 0.000 1.220 4 P CA 0.047 63.313 63.100 0.275 0.000 0.768 4 P CB 1.163 32.994 31.700 0.218 0.000 0.848 5 R N 4.599 125.300 120.500 0.335 0.000 2.105 5 R HA -0.076 4.264 4.340 0.000 0.000 0.239 5 R C 0.567 176.975 176.300 0.179 0.000 1.135 5 R CA 1.625 57.843 56.100 0.198 0.000 0.967 5 R CB 0.050 30.387 30.300 0.062 0.000 0.861 5 R HN 0.508 nan 8.270 nan 0.000 0.442 6 R N -0.976 119.658 120.500 0.224 0.000 2.686 6 R HA 0.431 4.771 4.340 0.000 0.000 0.283 6 R C -1.263 175.229 176.300 0.320 0.000 0.978 6 R CA -0.679 55.523 56.100 0.170 0.000 0.897 6 R CB 1.996 32.344 30.300 0.081 0.000 1.192 6 R HN 0.124 nan 8.270 nan 0.000 0.457 7 F N -1.701 118.338 119.950 0.149 0.000 2.770 7 F HA 0.432 4.959 4.527 0.000 0.000 0.313 7 F C -1.584 174.310 175.800 0.157 0.000 1.154 7 F CA -1.424 56.657 58.000 0.136 0.000 0.923 7 F CB 1.085 40.163 39.000 0.129 0.000 1.301 7 F HN 0.201 nan 8.300 nan 0.000 0.449 8 N N 1.335 120.229 118.700 0.324 0.000 2.514 8 N HA 0.552 5.292 4.740 0.000 0.000 0.277 8 N C -0.503 175.169 175.510 0.270 0.000 1.126 8 N CA 0.100 53.288 53.050 0.229 0.000 0.978 8 N CB 1.719 40.358 38.487 0.253 0.000 1.106 8 N HN 0.907 nan 8.380 nan 0.000 0.461 9 T N 0.077 114.635 114.554 0.006 0.000 2.658 9 T HA 0.180 4.530 4.350 0.000 0.000 0.305 9 T C -1.741 172.556 174.700 -0.673 0.000 1.551 9 T CA -0.616 61.346 62.100 -0.231 0.000 0.985 9 T CB 0.046 68.846 68.868 -0.113 0.000 1.731 9 T HN 0.316 nan 8.240 nan 0.000 0.486 10 Y N 1.409 121.144 120.300 -0.941 0.000 2.377 10 Y HA 0.511 5.061 4.550 -0.000 0.000 0.330 10 Y C 0.284 175.940 175.900 -0.407 0.000 1.108 10 Y CA -0.640 57.036 58.100 -0.707 0.000 1.308 10 Y CB 0.434 38.622 38.460 -0.453 0.000 1.216 10 Y HN 0.714 nan 8.280 nan 0.000 0.518 11 C N 10.739 129.646 119.300 -0.655 0.000 2.239 11 C HA 0.414 4.874 4.460 0.000 0.000 0.323 11 C C -1.191 173.274 174.990 -0.874 0.000 1.205 11 C CA -2.399 56.375 59.018 -0.406 0.000 1.584 11 C CB -0.097 27.609 27.740 -0.055 0.000 2.201 11 C HN 0.829 nan 8.230 nan 0.000 0.475 12 P HA -0.148 nan 4.420 nan 0.000 0.226 12 P C 0.845 177.819 177.300 -0.544 0.000 1.146 12 P CA 1.557 64.255 63.100 -0.669 0.000 0.773 12 P CB -0.036 31.340 31.700 -0.539 0.000 0.772 13 H N -1.161 117.793 119.070 -0.193 0.000 2.361 13 H HA 0.094 4.650 4.556 -0.000 0.000 0.308 13 H C 2.202 177.463 175.328 -0.113 0.000 1.053 13 H CA 0.739 56.725 56.048 -0.104 0.000 1.377 13 H CB -0.965 28.763 29.762 -0.057 0.000 1.434 13 H HN 0.172 nan 8.280 nan 0.000 0.548 14 C N 0.817 120.092 119.300 -0.042 0.000 2.448 14 C HA -0.019 4.441 4.460 0.000 0.000 0.280 14 C C 1.323 176.258 174.990 -0.093 0.000 1.398 14 C CA 0.301 59.285 59.018 -0.055 0.000 1.774 14 C CB -0.934 26.770 27.740 -0.060 0.000 1.888 14 C HN 0.671 nan 8.230 nan 0.000 0.519 15 N N 1.411 119.970 118.700 -0.235 0.000 2.776 15 N HA -0.157 4.583 4.740 0.000 0.000 0.250 15 N C -0.334 175.161 175.510 -0.024 0.000 1.112 15 N CA 1.516 54.455 53.050 -0.185 0.000 0.733 15 N CB -0.970 37.526 38.487 0.015 0.000 1.097 15 N HN 0.899 nan 8.380 nan 0.000 0.558 16 E N -1.662 118.453 120.200 -0.141 0.000 2.423 16 E HA 0.370 4.720 4.350 0.000 0.000 0.280 16 E C -1.205 175.472 176.600 0.128 0.000 1.030 16 E CA -0.874 55.606 56.400 0.134 0.000 0.812 16 E CB 0.599 30.361 29.700 0.103 0.000 1.313 16 E HN 0.101 nan 8.360 nan 0.000 0.456 17 H N 0.520 119.666 119.070 0.127 0.000 2.848 17 H HA 0.364 4.920 4.556 0.000 0.000 0.341 17 H C -0.524 174.860 175.328 0.094 0.000 1.060 17 H CA 0.610 56.736 56.048 0.130 0.000 1.444 17 H CB 0.915 30.762 29.762 0.142 0.000 1.446 17 H HN 0.402 nan 8.280 nan 0.000 0.583 18 Q N 0.644 120.553 119.800 0.182 0.000 2.575 18 Q HA 0.175 4.515 4.340 0.000 0.000 0.290 18 Q C -0.970 175.131 176.000 0.169 0.000 0.963 18 Q CA -0.916 54.961 55.803 0.124 0.000 0.783 18 Q CB 2.515 31.265 28.738 0.021 0.000 1.467 18 Q HN 0.710 nan 8.270 nan 0.000 0.402 19 E N 0.638 120.881 120.200 0.071 0.000 2.360 19 E HA 0.124 4.474 4.350 0.000 0.000 0.269 19 E C -1.166 175.420 176.600 -0.024 0.000 1.022 19 E CA 0.238 56.671 56.400 0.056 0.000 0.887 19 E CB 0.520 30.233 29.700 0.022 0.000 0.990 19 E HN 0.385 nan 8.360 nan 0.000 0.426 20 H N 1.563 120.511 119.070 -0.204 0.000 2.797 20 H HA 0.322 4.878 4.556 -0.000 0.000 0.372 20 H C -0.876 174.334 175.328 -0.197 0.000 1.168 20 H CA -0.770 55.156 56.048 -0.204 0.000 1.163 20 H CB 1.581 31.178 29.762 -0.276 0.000 1.778 20 H HN 0.467 nan 8.280 nan 0.000 0.551 21 E N 1.691 121.876 120.200 -0.025 0.000 2.187 21 E HA 0.432 4.782 4.350 0.000 0.000 0.268 21 E C -1.221 175.329 176.600 -0.083 0.000 0.896 21 E CA -0.811 55.554 56.400 -0.058 0.000 0.766 21 E CB 1.549 31.198 29.700 -0.085 0.000 1.142 21 E HN 0.307 nan 8.360 nan 0.000 0.408 22 V N 3.932 123.788 119.914 -0.097 0.000 2.481 22 V HA 0.385 4.505 4.120 0.000 0.000 0.286 22 V C 0.017 175.886 176.094 -0.376 0.000 1.042 22 V CA -0.363 61.830 62.300 -0.179 0.000 0.928 22 V CB 1.362 33.255 31.823 0.117 0.000 0.986 22 V HN 0.710 nan 8.190 nan 0.000 0.462 23 E N 3.207 123.214 120.200 -0.321 0.000 2.331 23 E HA 0.420 4.770 4.350 0.000 0.000 0.275 23 E C -1.127 175.391 176.600 -0.137 0.000 0.895 23 E CA -0.921 55.295 56.400 -0.307 0.000 0.753 23 E CB 2.041 31.608 29.700 -0.221 0.000 1.216 23 E HN 0.601 nan 8.360 nan 0.000 0.434 24 K N 1.801 122.179 120.400 -0.036 0.000 2.368 24 K HA 0.189 4.509 4.320 0.000 0.000 0.282 24 K C -0.480 176.104 176.600 -0.026 0.000 1.035 24 K CA -0.420 55.885 56.287 0.031 0.000 0.973 24 K CB 1.198 33.757 32.500 0.097 0.000 0.957 24 K HN 0.261 nan 8.250 nan 0.000 0.474 25 V N 4.917 124.814 119.914 -0.030 0.000 2.450 25 V HA -0.005 4.115 4.120 0.000 0.000 0.281 25 V C 0.671 176.755 176.094 -0.017 0.000 1.019 25 V CA 0.226 62.510 62.300 -0.027 0.000 1.062 25 V CB -0.108 31.704 31.823 -0.018 0.000 0.979 25 V HN 0.637 nan 8.190 nan 0.000 0.477 26 R N 3.229 123.717 120.500 -0.019 0.000 2.357 26 R HA 0.367 4.707 4.340 0.000 0.000 0.296 26 R C 0.234 176.529 176.300 -0.008 0.000 1.052 26 R CA -0.370 55.722 56.100 -0.013 0.000 0.988 26 R CB 0.968 31.258 30.300 -0.017 0.000 1.025 26 R HN 0.708 nan 8.270 nan 0.000 0.469 27 S N 1.044 116.741 115.700 -0.005 0.000 2.533 27 S HA 0.135 4.605 4.470 0.000 0.000 0.282 27 S C 0.431 175.031 174.600 -0.000 0.000 1.304 27 S CA -0.537 57.662 58.200 -0.001 0.000 1.063 27 S CB 1.181 64.381 63.200 0.001 0.000 0.881 27 S HN 0.719 nan 8.310 nan 0.000 0.493 28 G N 2.376 111.177 108.800 0.002 0.000 2.400 28 G HA2 0.415 4.375 3.960 0.000 0.000 0.301 28 G HA3 0.415 4.375 3.960 0.000 0.000 0.301 28 G C -0.236 174.667 174.900 0.005 0.000 1.154 28 G CA -0.856 44.246 45.100 0.003 0.000 0.852 28 G HN 0.613 nan 8.290 nan 0.000 0.511 29 R N 0.527 121.029 120.500 0.003 0.000 2.694 29 R HA 0.132 4.472 4.340 0.000 0.000 0.268 29 R C 0.456 176.761 176.300 0.008 0.000 1.061 29 R CA 0.036 56.138 56.100 0.004 0.000 1.133 29 R CB 0.614 30.915 30.300 0.002 0.000 1.020 29 R HN 0.596 nan 8.270 nan 0.000 0.475 30 Q N -0.063 119.742 119.800 0.009 0.000 2.260 30 Q HA 0.095 4.435 4.340 0.000 0.000 0.238 30 Q C 0.936 176.941 176.000 0.008 0.000 0.948 30 Q CA -0.089 55.721 55.803 0.012 0.000 0.895 30 Q CB 1.339 30.085 28.738 0.014 0.000 1.218 30 Q HN 0.733 nan 8.270 nan 0.000 0.470 31 T N -3.374 111.186 114.554 0.010 0.000 3.015 31 T HA 0.209 4.559 4.350 0.000 0.000 0.250 31 T C 1.209 175.910 174.700 0.001 0.000 1.057 31 T CA 0.393 62.497 62.100 0.006 0.000 1.066 31 T CB 0.135 69.009 68.868 0.011 0.000 0.959 31 T HN 0.946 nan 8.240 nan 0.000 0.488 32 G N 1.664 110.464 108.800 0.001 0.000 2.143 32 G HA2 -0.250 3.710 3.960 0.000 0.000 0.248 32 G HA3 -0.250 3.710 3.960 0.000 0.000 0.248 32 G C 0.462 175.353 174.900 -0.015 0.000 0.991 32 G CA 0.515 45.609 45.100 -0.011 0.000 0.689 32 G HN 0.565 nan 8.290 nan 0.000 0.522 33 M N -1.133 118.468 119.600 0.001 0.000 2.416 33 M HA 0.296 4.776 4.480 0.000 0.000 0.337 33 M C 0.649 176.968 176.300 0.032 0.000 1.074 33 M CA -0.261 55.043 55.300 0.006 0.000 0.968 33 M CB 0.674 33.279 32.600 0.010 0.000 1.472 33 M HN -0.020 nan 8.290 nan 0.000 0.539 34 K N -0.032 120.395 120.400 0.045 0.000 2.138 34 K HA 0.026 4.346 4.320 0.000 0.000 0.251 34 K C 0.328 177.006 176.600 0.129 0.000 1.015 34 K CA -0.143 56.205 56.287 0.101 0.000 0.917 34 K CB 0.408 32.973 32.500 0.109 0.000 1.021 34 K HN 0.204 nan 8.250 nan 0.000 0.485 35 W N 2.367 123.678 121.300 0.018 0.000 2.321 35 W HA -0.260 4.400 4.660 0.000 0.000 0.306 35 W C 1.437 177.977 176.519 0.034 0.000 1.217 35 W CA 1.411 58.769 57.345 0.022 0.000 1.257 35 W CB -0.207 29.270 29.460 0.028 0.000 1.145 35 W HN 0.626 nan 8.180 nan 0.000 0.509 36 I N 1.382 122.043 120.570 0.151 0.000 2.264 36 I HA -0.312 3.858 4.170 0.000 0.000 0.248 36 I C 1.940 177.934 176.117 -0.205 0.000 1.111 36 I CA 2.129 63.393 61.300 -0.061 0.000 1.382 36 I CB -0.729 37.396 38.000 0.208 0.000 1.060 36 I HN -0.005 nan 8.210 nan 0.000 0.418 37 D N 0.235 120.557 120.400 -0.131 0.000 2.144 37 D HA -0.164 4.476 4.640 0.000 0.000 0.199 37 D C 2.254 178.396 176.300 -0.263 0.000 0.984 37 D CA 1.138 55.041 54.000 -0.161 0.000 0.834 37 D CB -0.177 40.574 40.800 -0.082 0.000 0.955 37 D HN 0.446 nan 8.370 nan 0.000 0.465 38 R N 0.421 120.743 120.500 -0.297 0.000 2.153 38 R HA -0.003 4.337 4.340 0.000 0.000 0.218 38 R C 2.264 178.303 176.300 -0.434 0.000 1.072 38 R CA 0.374 56.288 56.100 -0.311 0.000 0.990 38 R CB -0.068 30.084 30.300 -0.247 0.000 0.889 38 R HN 0.221 nan 8.270 nan 0.000 0.452 39 Q N 1.049 120.464 119.800 -0.641 0.000 2.245 39 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 39 Q C 2.103 177.717 176.000 -0.643 0.000 0.955 39 Q CA 0.943 56.380 55.803 -0.608 0.000 0.870 39 Q CB 0.180 28.435 28.738 -0.806 0.000 0.945 39 Q HN 0.191 nan 8.270 nan 0.000 0.461 40 R N 0.279 120.212 120.500 -0.946 0.000 2.115 40 R HA -0.134 4.206 4.340 0.000 0.000 0.230 40 R C 1.452 177.298 176.300 -0.757 0.000 1.111 40 R CA 1.639 56.819 56.100 -1.534 0.000 0.976 40 R CB 0.139 29.781 30.300 -1.098 0.000 0.870 40 R HN 0.291 nan 8.270 nan 0.000 0.445 41 E N -0.635 119.285 120.200 -0.468 0.000 2.170 41 E HA -0.042 4.308 4.350 0.000 0.000 0.191 41 E C 2.106 178.574 176.600 -0.219 0.000 0.981 41 E CA 0.405 56.634 56.400 -0.284 0.000 0.830 41 E CB 0.199 29.773 29.700 -0.211 0.000 0.775 41 E HN 0.258 nan 8.360 nan 0.000 0.470 42 R N 0.607 120.969 120.500 -0.230 0.000 2.073 42 R HA -0.001 4.339 4.340 0.000 0.000 0.229 42 R C 1.257 177.494 176.300 -0.106 0.000 1.120 42 R CA 1.011 57.025 56.100 -0.144 0.000 0.967 42 R CB 0.040 30.262 30.300 -0.131 0.000 0.862 42 R HN 0.064 nan 8.270 nan 0.000 0.436 43 N N -0.242 118.383 118.700 -0.124 0.000 2.336 43 N HA 0.032 4.772 4.740 0.000 0.000 0.189 43 N C -0.504 175.006 175.510 0.001 0.000 1.113 43 N CA 0.326 53.368 53.050 -0.014 0.000 0.858 43 N CB 0.754 39.315 38.487 0.124 0.000 0.970 43 N HN -0.088 nan 8.380 nan 0.000 0.471 44 S N -0.432 115.214 115.700 -0.090 0.000 2.457 44 S HA 0.726 5.196 4.470 0.000 0.000 0.289 44 S C 0.718 175.294 174.600 -0.040 0.000 1.163 44 S CA -0.590 57.580 58.200 -0.050 0.000 1.078 44 S CB 1.758 64.889 63.200 -0.115 0.000 0.987 44 S HN 0.402 nan 8.310 nan 0.000 0.482 45 G N 2.156 110.949 108.800 -0.011 0.000 3.400 45 G HA2 0.472 4.432 3.960 0.000 0.000 0.167 45 G HA3 0.472 4.432 3.960 0.000 0.000 0.167 45 G C -0.954 173.944 174.900 -0.003 0.000 1.196 45 G CA -0.605 44.488 45.100 -0.012 0.000 1.174 45 G HN 0.591 nan 8.290 nan 0.000 0.681 46 I N 2.020 122.590 120.570 0.000 0.000 2.395 46 I HA 0.503 4.673 4.170 0.000 0.000 0.289 46 I C 1.009 177.131 176.117 0.008 0.000 1.023 46 I CA 1.001 62.302 61.300 0.002 0.000 1.350 46 I CB 0.846 38.847 38.000 0.001 0.000 1.409 46 I HN 1.137 nan 8.210 nan 0.000 0.507 47 G N 5.435 114.240 108.800 0.009 0.000 2.545 47 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 47 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 47 G C -0.460 174.450 174.900 0.017 0.000 1.314 47 G CA -0.536 44.571 45.100 0.012 0.000 0.906 47 G HN 0.750 nan 8.290 nan 0.000 0.563 48 N N 0.843 119.555 118.700 0.019 0.000 2.508 48 N HA 0.399 5.139 4.740 0.000 0.000 0.264 48 N C 0.091 175.625 175.510 0.040 0.000 1.216 48 N CA 0.391 53.456 53.050 0.025 0.000 0.943 48 N CB 0.561 39.059 38.487 0.018 0.000 1.113 48 N HN 0.416 nan 8.380 nan 0.000 0.447 49 D N 2.661 123.097 120.400 0.060 0.000 2.755 49 D HA 0.210 4.850 4.640 0.000 0.000 0.257 49 D C 1.220 177.583 176.300 0.106 0.000 1.291 49 D CA 0.198 54.262 54.000 0.106 0.000 0.836 49 D CB -0.302 40.589 40.800 0.152 0.000 1.059 49 D HN 0.778 nan 8.370 nan 0.000 0.486 50 G N 3.132 111.954 108.800 0.037 0.000 2.634 50 G HA2 -0.456 3.504 3.960 0.000 0.000 0.309 50 G HA3 -0.456 3.504 3.960 0.000 0.000 0.309 50 G C 1.209 176.059 174.900 -0.084 0.000 1.265 50 G CA 0.899 45.987 45.100 -0.020 0.000 0.998 50 G HN 0.429 nan 8.290 nan 0.000 0.551 51 K N -0.113 120.152 120.400 -0.225 0.000 2.218 51 K HA 0.015 4.335 4.320 0.000 0.000 0.205 51 K C 2.083 178.469 176.600 -0.357 0.000 1.046 51 K CA 2.343 58.425 56.287 -0.342 0.000 0.933 51 K CB -0.304 31.891 32.500 -0.509 0.000 0.728 51 K HN 0.436 nan 8.250 nan 0.000 0.454 52 F N 1.265 121.209 119.950 -0.011 0.000 2.769 52 F HA 0.131 4.658 4.527 -0.000 0.000 0.304 52 F C 1.300 177.091 175.800 -0.015 0.000 1.158 52 F CA -0.211 57.778 58.000 -0.019 0.000 1.398 52 F CB 0.514 39.494 39.000 -0.033 0.000 1.094 52 F HN -0.006 nan 8.300 nan 0.000 0.553 53 S N -1.059 114.695 115.700 0.089 0.000 2.559 53 S HA 0.135 4.605 4.470 0.000 0.000 0.226 53 S C 0.686 175.304 174.600 0.030 0.000 1.000 53 S CA -0.345 57.891 58.200 0.060 0.000 0.948 53 S CB 0.196 63.422 63.200 0.042 0.000 0.870 53 S HN 0.129 nan 8.310 nan 0.000 0.497 54 K N 1.940 122.348 120.400 0.012 0.000 2.168 54 K HA 0.440 4.760 4.320 0.000 0.000 0.258 54 K C -0.230 176.378 176.600 0.014 0.000 1.010 54 K CA -0.313 55.974 56.287 -0.000 0.000 0.929 54 K CB 1.091 33.576 32.500 -0.025 0.000 0.998 54 K HN 0.102 nan 8.250 nan 0.000 0.479 55 V N -0.966 118.954 119.914 0.010 0.000 2.823 55 V HA 0.397 4.517 4.120 0.000 0.000 0.312 55 V C -2.455 173.645 176.094 0.010 0.000 1.072 55 V CA -2.451 59.858 62.300 0.014 0.000 0.937 55 V CB 0.774 32.605 31.823 0.013 0.000 1.013 55 V HN 0.651 nan 8.190 nan 0.000 0.430 56 P HA 0.111 nan 4.420 nan 0.000 0.261 56 P C 0.722 178.025 177.300 0.006 0.000 1.140 56 P CA 1.414 64.520 63.100 0.010 0.000 0.757 56 P CB -0.087 31.620 31.700 0.011 0.000 0.735 57 G N 2.155 110.958 108.800 0.004 0.000 2.479 57 G HA2 0.418 4.378 3.960 0.000 0.000 0.275 57 G HA3 0.418 4.378 3.960 0.000 0.000 0.275 57 G C 0.685 175.586 174.900 0.002 0.000 1.421 57 G CA -0.124 44.978 45.100 0.002 0.000 1.059 57 G HN 0.671 nan 8.290 nan 0.000 0.535 58 G N -1.844 106.956 108.800 0.001 0.000 2.714 58 G HA2 0.503 4.463 3.960 0.000 0.000 0.197 58 G HA3 0.503 4.463 3.960 0.000 0.000 0.197 58 G C -0.873 174.026 174.900 -0.001 0.000 1.449 58 G CA -0.321 44.779 45.100 0.000 0.000 1.065 58 G HN 0.485 nan 8.290 nan 0.000 0.575 59 D N -0.927 119.472 120.400 -0.002 0.000 2.756 59 D HA 0.368 5.008 4.640 0.000 0.000 0.226 59 D C -0.847 175.451 176.300 -0.004 0.000 1.186 59 D CA -0.593 53.405 54.000 -0.004 0.000 0.845 59 D CB 2.686 43.483 40.800 -0.005 0.000 1.610 59 D HN 0.082 nan 8.370 nan 0.000 0.465 60 K N 1.804 122.200 120.400 -0.006 0.000 2.185 60 K HA 0.290 4.610 4.320 0.000 0.000 0.271 60 K C -1.325 175.271 176.600 -0.008 0.000 1.013 60 K CA -1.398 54.885 56.287 -0.005 0.000 0.943 60 K CB 0.715 33.211 32.500 -0.006 0.000 0.998 60 K HN 0.063 nan 8.250 nan 0.000 0.468 61 P HA -0.106 nan 4.420 nan 0.000 0.216 61 P C -0.480 176.813 177.300 -0.011 0.000 1.150 61 P CA 1.160 64.256 63.100 -0.006 0.000 0.843 61 P CB 0.289 31.988 31.700 -0.003 0.000 0.787 62 T N 0.581 115.127 114.554 -0.013 0.000 2.912 62 T HA 0.358 4.708 4.350 0.000 0.000 0.299 62 T C -0.223 174.458 174.700 -0.032 0.000 1.052 62 T CA -0.825 61.261 62.100 -0.023 0.000 0.996 62 T CB 2.429 71.287 68.868 -0.017 0.000 1.070 62 T HN -0.147 nan 8.240 nan 0.000 0.465 63 K N 1.772 122.142 120.400 -0.051 0.000 2.168 63 K HA 0.564 4.884 4.320 0.000 0.000 0.239 63 K C -0.093 176.446 176.600 -0.100 0.000 0.999 63 K CA -0.846 55.404 56.287 -0.061 0.000 0.900 63 K CB 1.537 33.999 32.500 -0.063 0.000 1.111 63 K HN 0.443 nan 8.250 nan 0.000 0.452 64 K N 0.865 121.202 120.400 -0.106 0.000 2.087 64 K HA 0.235 4.555 4.320 0.000 0.000 0.255 64 K C -0.321 176.124 176.600 -0.258 0.000 0.988 64 K CA -0.452 55.735 56.287 -0.167 0.000 0.915 64 K CB 0.780 33.229 32.500 -0.084 0.000 1.043 64 K HN 0.475 nan 8.250 nan 0.000 0.457 65 T N 1.029 115.294 114.554 -0.482 0.000 2.934 65 T HA -0.038 4.312 4.350 0.000 0.000 0.306 65 T C -0.082 174.465 174.700 -0.256 0.000 1.042 65 T CA 0.029 61.807 62.100 -0.537 0.000 1.145 65 T CB 0.220 68.427 68.868 -1.101 0.000 0.982 65 T HN 0.456 nan 8.240 nan 0.000 0.544 66 D N 2.889 123.187 120.400 -0.169 0.000 2.404 66 D HA 0.396 5.036 4.640 0.000 0.000 0.267 66 D C -0.696 175.566 176.300 -0.063 0.000 1.194 66 D CA -0.435 53.519 54.000 -0.077 0.000 0.910 66 D CB -0.102 40.663 40.800 -0.057 0.000 1.090 66 D HN 0.427 nan 8.370 nan 0.000 0.511 67 L N 1.182 122.367 121.223 -0.063 0.000 2.301 67 L HA 0.605 4.945 4.340 0.000 0.000 0.264 67 L C 0.351 177.099 176.870 -0.202 0.000 1.016 67 L CA -1.063 53.689 54.840 -0.147 0.000 0.821 67 L CB 2.196 44.102 42.059 -0.255 0.000 1.346 67 L HN -0.125 nan 8.230 nan 0.000 0.429 68 K N 0.694 120.918 120.400 -0.292 0.000 2.259 68 K HA 0.551 4.871 4.320 0.000 0.000 0.252 68 K C -1.810 174.540 176.600 -0.416 0.000 0.936 68 K CA -0.660 55.496 56.287 -0.218 0.000 0.810 68 K CB 2.004 34.436 32.500 -0.113 0.000 1.143 68 K HN 0.316 nan 8.250 nan 0.000 0.427 69 Y N 1.461 121.661 120.300 -0.166 0.000 2.376 69 Y HA 0.328 4.878 4.550 0.000 0.000 0.326 69 Y C 0.008 175.886 175.900 -0.038 0.000 0.970 69 Y CA -0.770 57.226 58.100 -0.174 0.000 1.248 69 Y CB 1.292 39.449 38.460 -0.504 0.000 1.117 69 Y HN 0.221 nan 8.280 nan 0.000 0.476 70 R N 1.890 122.444 120.500 0.090 0.000 2.294 70 R HA 0.371 4.711 4.340 0.000 0.000 0.319 70 R C -0.662 175.532 176.300 -0.177 0.000 0.984 70 R CA -0.623 55.483 56.100 0.010 0.000 0.861 70 R CB 1.162 31.433 30.300 -0.049 0.000 1.104 70 R HN 0.784 nan 8.270 nan 0.000 0.451 71 C N 3.364 122.473 119.300 -0.318 0.000 2.648 71 C HA 0.147 4.607 4.460 0.000 0.000 0.415 71 C C 1.991 176.774 174.990 -0.345 0.000 1.366 71 C CA -0.183 58.427 59.018 -0.679 0.000 1.756 71 C CB -0.414 27.099 27.740 -0.379 0.000 2.549 71 C HN 1.020 nan 8.230 nan 0.000 0.597 72 G N 3.069 111.675 108.800 -0.324 0.000 2.559 72 G HA2 -0.117 3.843 3.960 0.000 0.000 0.216 72 G HA3 -0.117 3.843 3.960 0.000 0.000 0.216 72 G C 1.379 176.210 174.900 -0.115 0.000 1.126 72 G CA 0.965 45.968 45.100 -0.162 0.000 0.778 72 G HN 0.916 nan 8.290 nan 0.000 0.543 73 E N -0.926 119.200 120.200 -0.123 0.000 2.364 73 E HA -0.003 4.347 4.350 0.000 0.000 0.203 73 E C 2.045 178.604 176.600 -0.068 0.000 0.888 73 E CA 0.658 57.012 56.400 -0.077 0.000 0.989 73 E CB 0.196 29.862 29.700 -0.057 0.000 0.985 73 E HN 0.410 nan 8.360 nan 0.000 0.499 74 C N -1.558 117.694 119.300 -0.080 0.000 3.038 74 C HA 0.629 5.089 4.460 0.000 0.000 0.279 74 C C 1.710 176.658 174.990 -0.070 0.000 1.276 74 C CA 0.249 59.230 59.018 -0.062 0.000 1.697 74 C CB -0.299 27.414 27.740 -0.045 0.000 2.032 74 C HN 0.503 nan 8.230 nan 0.000 0.636 75 G N 1.436 110.187 108.800 -0.082 0.000 2.196 75 G HA2 -0.265 3.695 3.960 0.000 0.000 0.268 75 G HA3 -0.265 3.695 3.960 0.000 0.000 0.268 75 G C 0.012 174.872 174.900 -0.067 0.000 0.975 75 G CA 0.740 45.795 45.100 -0.075 0.000 0.648 75 G HN 0.732 nan 8.290 nan 0.000 0.538 76 K N 0.489 120.850 120.400 -0.065 0.000 2.118 76 K HA 0.714 5.034 4.320 0.000 0.000 0.267 76 K C 0.428 177.074 176.600 0.076 0.000 0.991 76 K CA 0.084 56.331 56.287 -0.067 0.000 0.916 76 K CB 1.586 33.924 32.500 -0.270 0.000 1.041 76 K HN 0.434 nan 8.250 nan 0.000 0.455 77 A N 2.132 125.015 122.820 0.105 0.000 2.322 77 A HA 0.534 4.854 4.320 0.000 0.000 0.327 77 A C -0.975 176.819 177.584 0.351 0.000 1.134 77 A CA -0.649 51.500 52.037 0.185 0.000 0.831 77 A CB 0.738 19.781 19.000 0.073 0.000 1.288 77 A HN 0.945 nan 8.150 nan 0.000 0.472 78 H N -0.427 118.812 119.070 0.282 0.000 2.980 78 H HA 0.712 5.268 4.556 0.000 0.000 0.367 78 H C -1.867 173.626 175.328 0.275 0.000 1.206 78 H CA -0.902 55.288 56.048 0.238 0.000 1.126 78 H CB 0.751 30.579 29.762 0.109 0.000 1.838 78 H HN 0.511 nan 8.280 nan 0.000 0.552 79 L N 1.306 122.688 121.223 0.265 0.000 2.358 79 L HA 0.657 4.997 4.340 0.000 0.000 0.268 79 L C 0.357 177.390 176.870 0.272 0.000 1.032 79 L CA -0.934 54.055 54.840 0.247 0.000 0.805 79 L CB 1.522 43.687 42.059 0.177 0.000 1.253 79 L HN 0.530 nan 8.230 nan 0.000 0.452 80 R N -0.193 120.482 120.500 0.291 0.000 2.836 80 R HA 0.368 4.708 4.340 0.000 0.000 0.269 80 R C -1.100 175.335 176.300 0.224 0.000 1.010 80 R CA -1.016 55.216 56.100 0.221 0.000 0.930 80 R CB 2.068 32.452 30.300 0.141 0.000 1.218 80 R HN 0.546 nan 8.270 nan 0.000 0.473 81 E N 0.068 120.379 120.200 0.184 0.000 2.438 81 E HA 0.110 4.460 4.350 0.000 0.000 0.261 81 E C 0.044 176.800 176.600 0.260 0.000 1.103 81 E CA 0.203 56.709 56.400 0.178 0.000 0.959 81 E CB 0.697 30.486 29.700 0.149 0.000 0.958 81 E HN 0.613 nan 8.360 nan 0.000 0.447 82 G N 1.077 109.995 108.800 0.197 0.000 2.509 82 G HA2 0.528 4.488 3.960 0.000 0.000 0.328 82 G HA3 0.528 4.488 3.960 0.000 0.000 0.328 82 G C -1.623 173.425 174.900 0.246 0.000 1.194 82 G CA -0.811 44.380 45.100 0.153 0.000 0.967 82 G HN 0.615 nan 8.290 nan 0.000 0.488 83 W N -0.401 120.924 121.300 0.042 0.000 2.936 83 W HA 0.708 5.368 4.660 0.000 0.000 0.338 83 W C -0.185 176.342 176.519 0.014 0.000 1.121 83 W CA -1.580 55.779 57.345 0.024 0.000 1.209 83 W CB 1.149 30.620 29.460 0.019 0.000 1.420 83 W HN 0.443 nan 8.180 nan 0.000 0.516 84 R N 2.371 122.905 120.500 0.055 0.000 2.502 84 R HA 0.412 4.752 4.340 0.000 0.000 0.292 84 R C -0.361 175.916 176.300 -0.038 0.000 0.998 84 R CA 0.499 56.581 56.100 -0.029 0.000 1.056 84 R CB 0.299 30.620 30.300 0.036 0.000 0.939 84 R HN 0.616 nan 8.270 nan 0.000 0.411 85 A N 2.007 124.736 122.820 -0.152 0.000 2.414 85 A HA 0.436 4.756 4.320 0.000 0.000 0.286 85 A C 0.893 178.425 177.584 -0.088 0.000 1.073 85 A CA -0.531 51.445 52.037 -0.103 0.000 0.727 85 A CB 1.667 20.527 19.000 -0.234 0.000 1.215 85 A HN 0.791 nan 8.150 nan 0.000 0.430 86 G N 0.909 109.687 108.800 -0.036 0.000 2.450 86 G HA2 0.056 4.016 3.960 0.000 0.000 0.220 86 G HA3 0.056 4.016 3.960 0.000 0.000 0.220 86 G C 0.806 175.675 174.900 -0.051 0.000 1.130 86 G CA 1.032 46.110 45.100 -0.036 0.000 0.760 86 G HN 0.770 nan 8.290 nan 0.000 0.557 87 R N -1.421 119.044 120.500 -0.058 0.000 2.604 87 R HA 0.531 4.871 4.340 0.000 0.000 0.270 87 R C -2.327 173.910 176.300 -0.105 0.000 1.052 87 R CA -0.827 55.229 56.100 -0.072 0.000 0.902 87 R CB 1.629 31.900 30.300 -0.048 0.000 1.233 87 R HN 0.090 nan 8.270 nan 0.000 0.455 88 L N 2.784 123.913 121.223 -0.156 0.000 2.415 88 L HA 0.465 4.805 4.340 0.000 0.000 0.268 88 L C -1.375 175.286 176.870 -0.348 0.000 0.984 88 L CA -0.004 54.679 54.840 -0.262 0.000 0.853 88 L CB 1.767 43.620 42.059 -0.345 0.000 1.215 88 L HN 0.614 nan 8.230 nan 0.000 0.419 89 E N 4.597 124.611 120.200 -0.310 0.000 2.176 89 E HA 0.406 4.756 4.350 0.000 0.000 0.267 89 E C -1.256 175.176 176.600 -0.280 0.000 0.893 89 E CA -0.587 55.672 56.400 -0.235 0.000 0.761 89 E CB 1.596 31.251 29.700 -0.075 0.000 1.133 89 E HN 0.371 nan 8.360 nan 0.000 0.409 90 F N 1.395 121.365 119.950 0.034 0.000 2.382 90 F HA 0.163 4.690 4.527 0.000 0.000 0.331 90 F C 0.925 176.751 175.800 0.044 0.000 1.121 90 F CA -0.402 57.627 58.000 0.048 0.000 1.183 90 F CB 0.703 39.730 39.000 0.044 0.000 1.207 90 F HN 0.206 nan 8.300 nan 0.000 0.555 91 Q N 2.779 122.724 119.800 0.241 0.000 2.368 91 Q HA 0.373 4.713 4.340 0.000 0.000 0.256 91 Q C -0.694 175.395 176.000 0.148 0.000 0.980 91 Q CA -0.492 55.401 55.803 0.150 0.000 0.887 91 Q CB 1.292 30.095 28.738 0.108 0.000 1.221 91 Q HN 0.685 nan 8.270 nan 0.000 0.458 92 E N 0.000 120.269 120.200 0.115 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.450 56.400 0.084 0.000 0.976 92 E CB 0.000 29.746 29.700 0.076 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440