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 1mjv_1_A DATA FIRST_RESID 13 DATA SEQUENCE MVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSAV PLMRcGGAcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKK 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 13 M HA 0.000 nan 4.480 nan 0.000 0.227 13 M C 0.000 176.311 176.300 0.018 0.000 1.140 13 M CA 0.000 55.309 55.300 0.014 0.000 0.988 13 M CB 0.000 32.608 32.600 0.013 0.000 1.302 14 V N 0.929 120.857 119.914 0.022 0.000 2.638 14 V HA 0.693 4.827 4.120 0.023 0.000 0.306 14 V C -0.282 175.832 176.094 0.033 0.000 1.052 14 V CA -1.145 61.172 62.300 0.029 0.000 0.885 14 V CB 1.523 33.366 31.823 0.033 0.000 0.999 14 V HN 1.216 nan 8.190 nan 0.000 0.424 15 V N 4.870 124.806 119.914 0.037 0.000 2.508 15 V HA 0.263 4.397 4.120 0.023 0.000 0.281 15 V C 0.491 176.619 176.094 0.058 0.000 1.041 15 V CA -0.721 61.601 62.300 0.036 0.000 1.016 15 V CB 0.720 32.562 31.823 0.031 0.000 0.984 15 V HN 0.697 nan 8.190 nan 0.000 0.478 16 K N 3.347 123.780 120.400 0.055 0.000 2.326 16 K HA 0.138 4.472 4.320 0.023 0.000 0.275 16 K C 0.793 177.461 176.600 0.115 0.000 1.018 16 K CA -0.348 55.992 56.287 0.089 0.000 0.962 16 K CB 0.399 32.940 32.500 0.068 0.000 0.953 16 K HN 0.595 nan 8.250 nan 0.000 0.475 17 F N 2.922 122.892 119.950 0.033 0.000 2.085 17 F HA -0.338 4.203 4.527 0.023 0.000 0.299 17 F C 1.658 177.505 175.800 0.078 0.000 1.096 17 F CA 1.910 59.941 58.000 0.051 0.000 1.227 17 F CB -0.058 38.960 39.000 0.029 0.000 0.983 17 F HN 0.401 nan 8.300 nan 0.000 0.482 18 M N 0.147 119.682 119.600 -0.109 0.000 2.159 18 M HA -0.205 4.289 4.480 0.023 0.000 0.263 18 M C 1.964 178.169 176.300 -0.158 0.000 1.063 18 M CA 1.556 56.738 55.300 -0.197 0.000 1.110 18 M CB -1.421 31.161 32.600 -0.030 0.000 1.374 18 M HN 0.244 nan 8.290 nan 0.000 0.411 19 D N -0.157 120.190 120.400 -0.088 0.000 2.117 19 D HA -0.092 4.562 4.640 0.023 0.000 0.198 19 D C 2.176 178.424 176.300 -0.087 0.000 0.982 19 D CA 1.123 55.083 54.000 -0.067 0.000 0.828 19 D CB 0.132 40.915 40.800 -0.029 0.000 0.967 19 D HN 0.172 nan 8.370 nan 0.000 0.464 20 V N 0.905 120.765 119.914 -0.090 0.000 2.295 20 V HA -0.271 3.863 4.120 0.023 0.000 0.246 20 V C 2.239 178.262 176.094 -0.119 0.000 1.049 20 V CA 1.426 63.684 62.300 -0.070 0.000 1.024 20 V CB -0.635 31.188 31.823 -0.001 0.000 0.648 20 V HN 0.167 nan 8.190 nan 0.000 0.447 21 Y N 0.956 121.020 120.300 -0.393 0.000 2.145 21 Y HA -0.264 4.301 4.550 0.024 0.000 0.286 21 Y C 2.706 178.516 175.900 -0.150 0.000 1.145 21 Y CA 1.981 59.875 58.100 -0.343 0.000 1.148 21 Y CB -0.281 37.804 38.460 -0.625 0.000 0.981 21 Y HN 0.324 nan 8.280 nan 0.000 0.507 22 Q N -0.366 119.359 119.800 -0.126 0.000 2.084 22 Q HA -0.191 4.163 4.340 0.023 0.000 0.202 22 Q C 2.178 178.074 176.000 -0.174 0.000 0.978 22 Q CA 1.665 57.380 55.803 -0.147 0.000 0.844 22 Q CB -0.247 28.425 28.738 -0.109 0.000 0.898 22 Q HN 0.489 nan 8.270 nan 0.000 0.426 23 R N 0.018 120.424 120.500 -0.157 0.000 2.235 23 R HA 0.031 4.385 4.340 0.023 0.000 0.213 23 R C 1.686 177.911 176.300 -0.125 0.000 1.059 23 R CA 0.844 56.844 56.100 -0.168 0.000 0.997 23 R CB 0.176 30.416 30.300 -0.099 0.000 0.884 23 R HN 0.048 nan 8.270 nan 0.000 0.462 24 S N -0.405 115.222 115.700 -0.123 0.000 2.556 24 S HA 0.036 4.520 4.470 0.023 0.000 0.216 24 S C -0.120 174.415 174.600 -0.109 0.000 0.970 24 S CA -0.362 57.792 58.200 -0.077 0.000 0.912 24 S CB 0.004 63.146 63.200 -0.096 0.000 0.790 24 S HN 0.242 nan 8.310 nan 0.000 0.504 25 Y N 1.884 122.003 120.300 -0.302 0.000 2.346 25 Y HA 0.224 4.788 4.550 0.025 0.000 0.330 25 Y C 0.798 176.705 175.900 0.010 0.000 1.178 25 Y CA -1.242 56.693 58.100 -0.275 0.000 1.331 25 Y CB 0.392 38.636 38.460 -0.359 0.000 1.253 25 Y HN 0.138 nan 8.280 nan 0.000 0.529 26 c N 9.456 127.693 118.600 -0.605 0.000 1.608 26 c HA -0.014 4.570 4.570 0.023 0.000 0.446 26 c C -0.226 173.911 174.090 0.077 0.000 1.493 26 c CA 0.837 56.978 56.329 -0.314 0.000 1.582 26 c CB -2.661 39.523 42.510 -0.544 0.000 2.929 26 c HN 0.979 nan 8.230 nan 0.000 0.594 27 H N 3.321 122.346 119.070 -0.075 0.000 2.932 27 H HA 0.543 5.114 4.556 0.025 0.000 0.307 27 H C -3.460 171.868 175.328 -0.001 0.000 1.391 27 H CA -2.105 53.938 56.048 -0.009 0.000 1.130 27 H CB 0.502 30.275 29.762 0.017 0.000 1.836 27 H HN 0.226 nan 8.280 nan 0.000 0.522 28 P HA 0.356 nan 4.420 nan 0.000 0.276 28 P C -0.357 176.828 177.300 -0.191 0.000 1.235 28 P CA 0.077 63.139 63.100 -0.063 0.000 0.772 28 P CB 0.527 32.248 31.700 0.035 0.000 0.871 29 I N 1.257 121.700 120.570 -0.211 0.000 2.533 29 I HA 0.269 4.453 4.170 0.023 0.000 0.290 29 I C 0.452 176.502 176.117 -0.111 0.000 1.056 29 I CA -1.027 60.154 61.300 -0.198 0.000 1.057 29 I CB 2.223 40.053 38.000 -0.282 0.000 1.240 29 I HN 0.259 nan 8.210 nan 0.000 0.423 30 E N 4.215 124.373 120.200 -0.071 0.000 2.415 30 E HA 0.184 4.548 4.350 0.023 0.000 0.260 30 E C -1.050 175.504 176.600 -0.076 0.000 1.016 30 E CA 0.364 56.724 56.400 -0.067 0.000 0.924 30 E CB 0.649 30.322 29.700 -0.046 0.000 0.961 30 E HN 0.538 nan 8.360 nan 0.000 0.459 31 T N 4.944 119.443 114.554 -0.092 0.000 2.893 31 T HA 0.308 4.672 4.350 0.023 0.000 0.293 31 T C -0.275 174.368 174.700 -0.095 0.000 1.027 31 T CA -0.706 61.340 62.100 -0.089 0.000 0.988 31 T CB 0.804 69.613 68.868 -0.099 0.000 1.043 31 T HN 0.407 nan 8.240 nan 0.000 0.461 32 L N 3.013 124.189 121.223 -0.079 0.000 2.361 32 L HA 0.462 4.815 4.340 0.023 0.000 0.278 32 L C -0.512 176.307 176.870 -0.083 0.000 1.113 32 L CA -0.520 54.270 54.840 -0.083 0.000 0.849 32 L CB 0.642 42.666 42.059 -0.058 0.000 1.155 32 L HN 0.331 nan 8.230 nan 0.000 0.452 33 V N 2.705 122.552 119.914 -0.113 0.000 2.448 33 V HA 0.119 4.253 4.120 0.023 0.000 0.295 33 V C -0.160 175.888 176.094 -0.077 0.000 1.025 33 V CA -0.812 61.432 62.300 -0.093 0.000 0.859 33 V CB 2.013 33.768 31.823 -0.114 0.000 0.988 33 V HN 0.670 nan 8.190 nan 0.000 0.431 34 D N 3.815 124.206 120.400 -0.015 0.000 2.434 34 D HA 0.076 4.730 4.640 0.023 0.000 0.252 34 D C 1.133 177.475 176.300 0.070 0.000 1.185 34 D CA -0.256 53.767 54.000 0.039 0.000 0.886 34 D CB 0.805 41.653 40.800 0.079 0.000 1.148 34 D HN 0.294 nan 8.370 nan 0.000 0.483 35 I N 4.362 124.972 120.570 0.067 0.000 2.163 35 I HA -0.201 3.983 4.170 0.023 0.000 0.243 35 I C 1.967 178.153 176.117 0.114 0.000 1.085 35 I CA 1.049 62.381 61.300 0.052 0.000 1.347 35 I CB -1.327 36.535 38.000 -0.230 0.000 1.044 35 I HN 0.585 nan 8.210 nan 0.000 0.408 36 F N 1.798 121.790 119.950 0.070 0.000 2.202 36 F HA -0.241 4.292 4.527 0.010 0.000 0.301 36 F C 2.673 178.562 175.800 0.148 0.000 1.082 36 F CA 1.910 60.031 58.000 0.202 0.000 1.313 36 F CB -0.673 38.510 39.000 0.304 0.000 1.024 36 F HN 0.256 nan 8.300 nan 0.000 0.495 37 Q N -0.040 119.767 119.800 0.011 0.000 2.170 37 Q HA -0.194 4.160 4.340 0.023 0.000 0.203 37 Q C 1.721 177.667 176.000 -0.090 0.000 0.976 37 Q CA 1.740 57.476 55.803 -0.111 0.000 0.858 37 Q CB -0.136 28.590 28.738 -0.021 0.000 0.907 37 Q HN 0.384 nan 8.270 nan 0.000 0.433 38 E N -0.514 119.703 120.200 0.028 0.000 2.230 38 E HA -0.065 4.299 4.350 0.023 0.000 0.192 38 E C -0.063 176.452 176.600 -0.141 0.000 0.987 38 E CA 0.624 57.032 56.400 0.013 0.000 0.841 38 E CB 0.280 30.117 29.700 0.228 0.000 0.783 38 E HN 0.389 nan 8.360 nan 0.000 0.481 39 Y N 1.092 121.329 120.300 -0.105 0.000 2.553 39 Y HA 0.193 4.755 4.550 0.020 0.000 0.369 39 Y C -1.567 174.309 175.900 -0.040 0.000 0.964 39 Y CA -2.221 55.836 58.100 -0.073 0.000 1.156 39 Y CB 0.974 39.381 38.460 -0.088 0.000 1.218 39 Y HN -0.009 nan 8.280 nan 0.000 0.630 40 P HA -0.182 nan 4.420 nan 0.000 0.220 40 P C 0.470 177.778 177.300 0.014 0.000 1.144 40 P CA 1.546 64.458 63.100 -0.312 0.000 0.800 40 P CB 0.589 32.128 31.700 -0.269 0.000 0.772 41 D N 0.003 120.481 120.400 0.129 0.000 2.347 41 D HA -0.025 4.629 4.640 0.023 0.000 0.213 41 D C 0.740 177.236 176.300 0.327 0.000 0.985 41 D CA 0.563 54.679 54.000 0.194 0.000 0.879 41 D CB -0.070 40.806 40.800 0.127 0.000 0.919 41 D HN 0.370 nan 8.370 nan 0.000 0.526 42 E N 1.924 122.422 120.200 0.495 0.000 2.392 42 E HA 0.010 4.374 4.350 0.023 0.000 0.307 42 E C 1.648 178.574 176.600 0.542 0.000 1.505 42 E CA -0.173 56.563 56.400 0.560 0.000 1.716 42 E CB 0.243 30.336 29.700 0.655 0.000 1.450 42 E HN 0.297 nan 8.360 nan 0.000 0.484 43 I N -1.807 119.006 120.570 0.405 0.000 2.700 43 I HA -0.176 4.008 4.170 0.023 0.000 0.261 43 I C 1.021 177.105 176.117 -0.055 0.000 1.219 43 I CA 1.306 62.720 61.300 0.190 0.000 1.463 43 I CB -0.585 37.540 38.000 0.209 0.000 1.092 43 I HN 0.083 nan 8.210 nan 0.000 0.452 44 E N -0.392 119.772 120.200 -0.059 0.000 2.479 44 E HA 0.101 4.465 4.350 0.023 0.000 0.193 44 E C -0.436 175.859 176.600 -0.509 0.000 1.049 44 E CA 0.004 56.234 56.400 -0.284 0.000 0.870 44 E CB 0.100 29.595 29.700 -0.341 0.000 0.944 44 E HN 0.491 nan 8.360 nan 0.000 0.492 45 Y N 0.268 120.374 120.300 -0.323 0.000 2.419 45 Y HA 0.309 4.870 4.550 0.018 0.000 0.328 45 Y C 0.287 175.744 175.900 -0.739 0.000 1.162 45 Y CA -1.026 56.735 58.100 -0.565 0.000 1.174 45 Y CB 1.093 39.075 38.460 -0.797 0.000 1.228 45 Y HN -0.134 nan 8.280 nan 0.000 0.473 46 I N 3.089 123.334 120.570 -0.541 0.000 2.474 46 I HA 0.312 4.496 4.170 0.023 0.000 0.294 46 I C -0.901 174.888 176.117 -0.545 0.000 1.005 46 I CA -1.345 59.696 61.300 -0.431 0.000 1.113 46 I CB 1.046 38.904 38.000 -0.238 0.000 1.289 46 I HN 0.443 nan 8.210 nan 0.000 0.436 47 F N 4.346 124.313 119.950 0.028 0.000 2.492 47 F HA 0.548 5.082 4.527 0.011 0.000 0.327 47 F C 0.356 176.168 175.800 0.019 0.000 1.079 47 F CA -0.779 57.241 58.000 0.033 0.000 0.967 47 F CB 1.705 40.735 39.000 0.050 0.000 1.169 47 F HN 0.258 nan 8.300 nan 0.000 0.472 48 K N 4.715 125.227 120.400 0.188 0.000 2.507 48 K HA 0.435 4.769 4.320 0.023 0.000 0.252 48 K C -2.923 173.733 176.600 0.092 0.000 0.943 48 K CA -2.046 54.303 56.287 0.104 0.000 0.808 48 K CB 1.853 34.386 32.500 0.055 0.000 1.142 48 K HN 0.244 nan 8.250 nan 0.000 0.426 49 P HA -0.007 nan 4.420 nan 0.000 0.272 49 P C 0.291 177.638 177.300 0.080 0.000 1.240 49 P CA -0.222 62.905 63.100 0.045 0.000 0.791 49 P CB 1.394 33.097 31.700 0.005 0.000 0.978 50 S N 0.319 116.066 115.700 0.078 0.000 2.453 50 S HA 0.157 4.641 4.470 0.023 0.000 0.231 50 S C 0.838 175.482 174.600 0.073 0.000 1.005 50 S CA 0.385 58.659 58.200 0.122 0.000 0.949 50 S CB -0.405 62.857 63.200 0.103 0.000 0.774 50 S HN 0.750 nan 8.310 nan 0.000 0.510 51 A N 1.003 123.826 122.820 0.005 0.000 2.475 51 A HA 0.746 5.080 4.320 0.023 0.000 0.301 51 A C -0.507 177.003 177.584 -0.124 0.000 1.059 51 A CA -0.581 51.422 52.037 -0.057 0.000 0.710 51 A CB 1.856 20.834 19.000 -0.036 0.000 1.288 51 A HN 0.955 nan 8.150 nan 0.000 0.408 52 V N -1.047 118.728 119.914 -0.230 0.000 2.864 52 V HA 0.869 5.003 4.120 0.023 0.000 0.314 52 V C -2.917 173.037 176.094 -0.233 0.000 1.073 52 V CA -2.651 59.485 62.300 -0.273 0.000 0.956 52 V CB 1.939 33.473 31.823 -0.482 0.000 1.023 52 V HN 0.705 nan 8.190 nan 0.000 0.435 53 P HA 0.534 nan 4.420 nan 0.000 0.287 53 P C -1.180 176.032 177.300 -0.147 0.000 1.294 53 P CA -0.097 62.922 63.100 -0.135 0.000 0.776 53 P CB 1.068 32.712 31.700 -0.092 0.000 0.889 54 L N 3.526 124.662 121.223 -0.144 0.000 2.422 54 L HA 0.478 4.832 4.340 0.023 0.000 0.264 54 L C 0.417 177.211 176.870 -0.128 0.000 0.984 54 L CA -1.197 53.562 54.840 -0.135 0.000 0.819 54 L CB 2.141 44.104 42.059 -0.160 0.000 1.330 54 L HN 0.159 nan 8.230 nan 0.000 0.410 55 M N 3.421 122.959 119.600 -0.104 0.000 2.227 55 M HA 0.283 4.777 4.480 0.023 0.000 0.349 55 M C -0.412 175.787 176.300 -0.168 0.000 1.443 55 M CA 0.346 55.590 55.300 -0.093 0.000 1.110 55 M CB -0.088 32.490 32.600 -0.038 0.000 1.773 55 M HN 0.399 nan 8.290 nan 0.000 0.463 56 R N 1.622 122.027 120.500 -0.158 0.000 2.651 56 R HA 0.409 4.763 4.340 0.023 0.000 0.278 56 R C -1.229 175.086 176.300 0.025 0.000 1.010 56 R CA -0.613 55.370 56.100 -0.195 0.000 0.896 56 R CB 1.460 31.608 30.300 -0.254 0.000 1.211 56 R HN 0.711 nan 8.270 nan 0.000 0.456 57 c N 1.276 120.065 118.600 0.315 0.000 2.642 57 c HA 0.634 5.218 4.570 0.023 0.000 0.420 57 c C 1.184 175.256 174.090 -0.030 0.000 1.349 57 c CA 0.195 56.572 56.329 0.079 0.000 1.821 57 c CB -0.170 42.361 42.510 0.035 0.000 2.637 57 c HN 0.826 nan 8.230 nan 0.000 0.605 58 G N 0.921 109.643 108.800 -0.131 0.000 2.673 58 G HA2 0.778 4.752 3.960 0.023 0.000 0.292 58 G HA3 0.778 4.752 3.960 0.023 0.000 0.292 58 G C -0.711 174.093 174.900 -0.159 0.000 1.450 58 G CA 0.370 45.389 45.100 -0.135 0.000 0.837 58 G HN 1.614 nan 8.290 nan 0.000 0.505 59 G N -1.314 107.412 108.800 -0.123 0.000 2.381 59 G HA2 0.553 4.526 3.960 0.023 0.000 0.672 59 G HA3 0.553 4.526 3.960 0.023 0.000 0.672 59 G C 0.035 174.816 174.900 -0.199 0.000 1.324 59 G CA 0.204 45.228 45.100 -0.126 0.000 0.975 59 G HN 2.152 nan 8.290 nan 0.000 0.593 60 A N -1.169 121.504 122.820 -0.245 0.000 2.296 60 A HA 0.737 5.071 4.320 0.023 0.000 0.264 60 A C 0.527 177.858 177.584 -0.422 0.000 1.097 60 A CA 0.630 52.526 52.037 -0.235 0.000 0.811 60 A CB 0.473 19.383 19.000 -0.150 0.000 1.072 60 A HN 1.922 nan 8.150 nan 0.000 0.495 61 c N -0.114 118.395 118.600 -0.151 0.000 2.898 61 c HA 0.391 4.975 4.570 0.023 0.000 0.304 61 c C 1.545 175.760 174.090 0.209 0.000 1.237 61 c CA -0.810 55.486 56.329 -0.055 0.000 1.529 61 c CB 1.665 44.140 42.510 -0.060 0.000 2.021 61 c HN 1.006 nan 8.230 nan 0.000 0.474 62 N N 1.660 120.558 118.700 0.330 0.000 2.036 62 N HA -0.115 4.639 4.740 0.023 0.000 0.195 62 N C 0.095 175.705 175.510 0.167 0.000 1.037 62 N CA 1.654 54.876 53.050 0.287 0.000 0.855 62 N CB -0.243 38.384 38.487 0.233 0.000 1.033 62 N HN 0.955 nan 8.380 nan 0.000 0.423 63 D N -0.938 119.532 120.400 0.117 0.000 2.498 63 D HA 0.266 4.920 4.640 0.023 0.000 0.247 63 D C 0.098 176.433 176.300 0.058 0.000 1.070 63 D CA -0.578 53.468 54.000 0.078 0.000 0.842 63 D CB 1.292 42.127 40.800 0.059 0.000 1.361 63 D HN -0.302 nan 8.370 nan 0.000 0.484 64 E N 1.588 121.817 120.200 0.049 0.000 2.394 64 E HA -0.018 4.346 4.350 0.023 0.000 0.202 64 E C 1.930 178.544 176.600 0.023 0.000 1.029 64 E CA 1.239 57.660 56.400 0.033 0.000 0.855 64 E CB -0.394 29.324 29.700 0.030 0.000 0.770 64 E HN 0.694 nan 8.360 nan 0.000 0.527 65 G N -0.645 108.170 108.800 0.025 0.000 3.026 65 G HA2 0.178 4.151 3.960 0.023 0.000 0.208 65 G HA3 0.178 4.151 3.960 0.023 0.000 0.208 65 G C 0.151 175.059 174.900 0.014 0.000 1.169 65 G CA -0.099 45.011 45.100 0.018 0.000 0.788 65 G HN 0.098 nan 8.290 nan 0.000 0.533 66 L N 0.106 121.338 121.223 0.015 0.000 2.341 66 L HA 0.609 4.963 4.340 0.023 0.000 0.267 66 L C -0.447 176.415 176.870 -0.013 0.000 1.009 66 L CA -1.098 53.745 54.840 0.006 0.000 0.819 66 L CB 2.287 44.358 42.059 0.019 0.000 1.323 66 L HN 0.235 nan 8.230 nan 0.000 0.425 67 E N 0.106 120.289 120.200 -0.028 0.000 2.336 67 E HA 0.401 4.765 4.350 0.023 0.000 0.267 67 E C -1.487 175.071 176.600 -0.069 0.000 0.906 67 E CA -0.878 55.495 56.400 -0.045 0.000 0.781 67 E CB 2.218 31.896 29.700 -0.035 0.000 1.261 67 E HN 0.468 nan 8.360 nan 0.000 0.436 68 c N 2.550 121.096 118.600 -0.090 0.000 2.373 68 c HA 0.597 5.180 4.570 0.023 0.000 0.354 68 c C -0.016 174.020 174.090 -0.091 0.000 1.249 68 c CA -0.035 56.227 56.329 -0.111 0.000 1.784 68 c CB -1.134 41.292 42.510 -0.140 0.000 2.408 68 c HN 0.499 nan 8.230 nan 0.000 0.542 69 V N 4.961 124.816 119.914 -0.097 0.000 3.007 69 V HA 0.810 4.944 4.120 0.023 0.000 0.311 69 V C -2.760 173.229 176.094 -0.175 0.000 1.120 69 V CA -2.084 60.137 62.300 -0.132 0.000 0.980 69 V CB 2.020 33.780 31.823 -0.105 0.000 1.033 69 V HN 0.717 nan 8.190 nan 0.000 0.429 70 P HA 0.269 nan 4.420 nan 0.000 0.275 70 P C 0.238 177.432 177.300 -0.177 0.000 1.227 70 P CA 0.339 63.236 63.100 -0.338 0.000 0.781 70 P CB 1.358 32.601 31.700 -0.762 0.000 0.906 71 T N -1.524 112.968 114.554 -0.103 0.000 3.043 71 T HA 0.266 4.630 4.350 0.023 0.000 0.272 71 T C 0.118 174.795 174.700 -0.038 0.000 0.990 71 T CA -0.177 61.888 62.100 -0.058 0.000 0.897 71 T CB 0.254 69.103 68.868 -0.032 0.000 1.111 71 T HN 0.521 nan 8.240 nan 0.000 0.529 72 E N 1.067 121.245 120.200 -0.038 0.000 2.354 72 E HA 0.397 4.761 4.350 0.023 0.000 0.283 72 E C -1.664 174.943 176.600 0.012 0.000 0.938 72 E CA -0.597 55.798 56.400 -0.008 0.000 0.777 72 E CB 1.754 31.458 29.700 0.006 0.000 1.222 72 E HN 0.559 nan 8.360 nan 0.000 0.423 73 E N 1.560 121.777 120.200 0.027 0.000 2.449 73 E HA 0.731 5.095 4.350 0.023 0.000 0.278 73 E C -1.260 175.370 176.600 0.050 0.000 0.992 73 E CA -0.926 55.514 56.400 0.066 0.000 0.807 73 E CB 1.961 31.719 29.700 0.097 0.000 1.350 73 E HN 0.430 nan 8.360 nan 0.000 0.462 74 S N 0.581 116.316 115.700 0.058 0.000 2.643 74 S HA 0.555 5.039 4.470 0.023 0.000 0.270 74 S C -1.252 173.374 174.600 0.044 0.000 1.166 74 S CA -1.117 57.108 58.200 0.041 0.000 0.815 74 S CB 0.977 64.198 63.200 0.035 0.000 1.139 74 S HN 0.552 nan 8.310 nan 0.000 0.472 75 N N -0.409 118.313 118.700 0.037 0.000 2.384 75 N HA 0.782 5.536 4.740 0.023 0.000 0.301 75 N C -1.524 174.019 175.510 0.054 0.000 1.133 75 N CA -0.593 52.484 53.050 0.045 0.000 0.853 75 N CB 1.602 40.104 38.487 0.025 0.000 1.241 75 N HN 0.677 nan 8.380 nan 0.000 0.502 76 I N 0.232 120.854 120.570 0.087 0.000 2.545 76 I HA 0.432 4.616 4.170 0.023 0.000 0.292 76 I C -0.986 175.209 176.117 0.131 0.000 1.040 76 I CA -0.312 61.045 61.300 0.095 0.000 1.068 76 I CB 1.856 39.913 38.000 0.094 0.000 1.251 76 I HN 0.437 nan 8.210 nan 0.000 0.424 77 T N 8.480 123.089 114.554 0.091 0.000 2.767 77 T HA 0.649 5.013 4.350 0.023 0.000 0.284 77 T C -0.236 174.528 174.700 0.107 0.000 0.973 77 T CA -0.418 61.733 62.100 0.084 0.000 0.996 77 T CB 0.693 69.582 68.868 0.035 0.000 0.927 77 T HN 0.494 nan 8.240 nan 0.000 0.456 78 M N 2.303 121.997 119.600 0.157 0.000 2.591 78 M HA 0.387 4.881 4.480 0.023 0.000 0.306 78 M C -0.384 175.975 176.300 0.100 0.000 1.190 78 M CA -0.934 54.447 55.300 0.135 0.000 0.889 78 M CB 2.509 35.213 32.600 0.174 0.000 1.728 78 M HN 0.386 nan 8.290 nan 0.000 0.458 79 Q N 2.465 122.304 119.800 0.064 0.000 2.294 79 Q HA 0.491 4.845 4.340 0.023 0.000 0.257 79 Q C -1.022 175.018 176.000 0.066 0.000 0.955 79 Q CA -0.076 55.757 55.803 0.051 0.000 0.936 79 Q CB 1.301 30.060 28.738 0.036 0.000 1.188 79 Q HN 0.400 nan 8.270 nan 0.000 0.420 80 I N 2.530 123.145 120.570 0.075 0.000 2.569 80 I HA 0.324 4.508 4.170 0.023 0.000 0.296 80 I C -0.089 176.096 176.117 0.114 0.000 1.028 80 I CA -0.892 60.471 61.300 0.105 0.000 1.082 80 I CB 1.684 39.765 38.000 0.135 0.000 1.264 80 I HN 0.676 nan 8.210 nan 0.000 0.429 81 M N 5.998 125.670 119.600 0.120 0.000 2.146 81 M HA 0.322 4.816 4.480 0.023 0.000 0.352 81 M C -0.614 175.760 176.300 0.123 0.000 1.343 81 M CA -0.065 55.297 55.300 0.104 0.000 1.115 81 M CB 0.272 32.916 32.600 0.073 0.000 1.657 81 M HN 0.457 nan 8.290 nan 0.000 0.471 82 R N 5.129 125.685 120.500 0.093 0.000 2.310 82 R HA 0.549 4.903 4.340 0.023 0.000 0.324 82 R C -1.535 174.782 176.300 0.029 0.000 0.955 82 R CA -0.572 55.541 56.100 0.021 0.000 0.830 82 R CB 1.134 31.409 30.300 -0.041 0.000 1.154 82 R HN 0.597 nan 8.270 nan 0.000 0.458 83 I N 2.739 123.284 120.570 -0.041 0.000 2.382 83 I HA 0.306 4.490 4.170 0.023 0.000 0.286 83 I C -0.238 175.738 176.117 -0.234 0.000 1.002 83 I CA -0.314 60.921 61.300 -0.108 0.000 1.135 83 I CB 1.575 39.503 38.000 -0.120 0.000 1.288 83 I HN 0.368 nan 8.210 nan 0.000 0.448 84 K N 7.026 127.227 120.400 -0.333 0.000 2.316 84 K HA 0.652 4.986 4.320 0.023 0.000 0.251 84 K C -2.688 173.691 176.600 -0.368 0.000 0.934 84 K CA -1.891 54.085 56.287 -0.519 0.000 0.802 84 K CB 1.855 33.888 32.500 -0.778 0.000 1.171 84 K HN 0.151 nan 8.250 nan 0.000 0.426 85 P HA -0.054 nan 4.420 nan 0.000 0.262 85 P C -0.965 176.042 177.300 -0.489 0.000 1.182 85 P CA 0.635 63.423 63.100 -0.520 0.000 0.761 85 P CB 0.240 31.588 31.700 -0.586 0.000 0.795 86 H N 0.621 119.633 119.070 -0.098 0.000 3.898 86 H HA -0.148 4.424 4.556 0.027 0.000 0.171 86 H C 0.397 175.688 175.328 -0.061 0.000 0.920 86 H CA 1.001 57.008 56.048 -0.069 0.000 1.238 86 H CB -1.355 28.369 29.762 -0.064 0.000 0.997 86 H HN 0.543 nan 8.280 nan 0.000 0.380 87 Q N 1.353 121.132 119.800 -0.035 0.000 2.204 87 Q HA 0.380 4.734 4.340 0.023 0.000 0.209 87 Q C 1.546 177.528 176.000 -0.030 0.000 0.861 87 Q CA 0.701 56.474 55.803 -0.050 0.000 0.971 87 Q CB 0.862 29.484 28.738 -0.193 0.000 1.095 87 Q HN 0.637 nan 8.270 nan 0.000 0.486 88 G N 2.576 111.373 108.800 -0.006 0.000 2.726 88 G HA2 -0.298 3.676 3.960 0.023 0.000 0.261 88 G HA3 -0.298 3.676 3.960 0.023 0.000 0.261 88 G C -0.214 174.708 174.900 0.038 0.000 1.352 88 G CA -0.096 45.026 45.100 0.037 0.000 0.906 88 G HN 0.442 nan 8.290 nan 0.000 0.566 89 Q N -0.343 119.517 119.800 0.100 0.000 2.241 89 Q HA 0.645 4.999 4.340 0.023 0.000 0.254 89 Q C -0.356 175.822 176.000 0.295 0.000 0.917 89 Q CA -0.592 55.278 55.803 0.112 0.000 0.919 89 Q CB 1.439 30.214 28.738 0.063 0.000 1.237 89 Q HN 0.766 nan 8.270 nan 0.000 0.434 90 H N 1.582 120.674 119.070 0.037 0.000 2.621 90 H HA 0.533 5.103 4.556 0.024 0.000 0.360 90 H C -0.735 174.611 175.328 0.030 0.000 1.163 90 H CA -1.088 54.981 56.048 0.035 0.000 1.194 90 H CB 2.081 31.872 29.762 0.048 0.000 1.649 90 H HN 0.511 nan 8.280 nan 0.000 0.532 91 I N 1.936 122.587 120.570 0.136 0.000 2.362 91 I HA 0.362 4.546 4.170 0.023 0.000 0.289 91 I C 0.181 176.337 176.117 0.064 0.000 0.994 91 I CA -0.159 61.190 61.300 0.083 0.000 1.158 91 I CB 1.570 39.600 38.000 0.049 0.000 1.315 91 I HN 0.617 nan 8.210 nan 0.000 0.451 92 G N 4.591 113.425 108.800 0.056 0.000 2.612 92 G HA2 0.492 4.466 3.960 0.023 0.000 0.298 92 G HA3 0.492 4.466 3.960 0.023 0.000 0.298 92 G C -1.200 173.699 174.900 -0.002 0.000 1.336 92 G CA -0.524 44.590 45.100 0.022 0.000 0.953 92 G HN 0.538 nan 8.290 nan 0.000 0.482 93 E N 0.580 120.771 120.200 -0.017 0.000 2.316 93 E HA 0.370 4.734 4.350 0.023 0.000 0.275 93 E C -0.266 176.279 176.600 -0.092 0.000 1.029 93 E CA 0.388 56.773 56.400 -0.026 0.000 0.871 93 E CB 1.205 30.895 29.700 -0.016 0.000 1.022 93 E HN 0.292 nan 8.360 nan 0.000 0.418 94 M N 1.569 121.093 119.600 -0.126 0.000 2.393 94 M HA 0.234 4.728 4.480 0.023 0.000 0.299 94 M C -0.539 175.544 176.300 -0.362 0.000 1.103 94 M CA -0.660 54.428 55.300 -0.353 0.000 0.910 94 M CB 2.482 34.704 32.600 -0.630 0.000 1.659 94 M HN 0.283 nan 8.290 nan 0.000 0.445 95 S N 1.825 117.316 115.700 -0.348 0.000 2.508 95 S HA 0.781 5.265 4.470 0.023 0.000 0.284 95 S C -1.399 172.931 174.600 -0.450 0.000 1.192 95 S CA -0.387 57.673 58.200 -0.233 0.000 1.070 95 S CB 0.385 63.532 63.200 -0.088 0.000 1.004 95 S HN 0.438 nan 8.310 nan 0.000 0.493 96 F N 2.937 122.920 119.950 0.056 0.000 2.563 96 F HA 0.541 5.082 4.527 0.024 0.000 0.316 96 F C -0.229 175.568 175.800 -0.005 0.000 1.076 96 F CA -1.025 56.995 58.000 0.034 0.000 0.921 96 F CB 1.461 40.466 39.000 0.008 0.000 1.209 96 F HN 0.391 nan 8.300 nan 0.000 0.462 97 L N 2.869 124.186 121.223 0.158 0.000 2.305 97 L HA 0.437 4.791 4.340 0.023 0.000 0.281 97 L C -0.695 176.189 176.870 0.023 0.000 1.085 97 L CA 0.184 55.067 54.840 0.071 0.000 0.813 97 L CB 0.751 42.836 42.059 0.044 0.000 1.157 97 L HN 0.596 nan 8.230 nan 0.000 0.436 98 Q N 3.298 123.115 119.800 0.029 0.000 2.387 98 Q HA 0.390 4.744 4.340 0.023 0.000 0.273 98 Q C -1.340 174.719 176.000 0.098 0.000 1.089 98 Q CA -0.750 55.040 55.803 -0.022 0.000 0.824 98 Q CB 2.086 30.826 28.738 0.003 0.000 1.367 98 Q HN 0.668 nan 8.270 nan 0.000 0.443 99 H N 1.149 120.215 119.070 -0.007 0.000 2.594 99 H HA 0.181 4.752 4.556 0.025 0.000 0.304 99 H C -0.083 175.240 175.328 -0.008 0.000 1.068 99 H CA -0.430 55.611 56.048 -0.013 0.000 1.308 99 H CB 0.977 30.723 29.762 -0.027 0.000 1.409 99 H HN 0.600 nan 8.280 nan 0.000 0.460 100 N N 1.944 120.711 118.700 0.112 0.000 2.388 100 N HA 0.017 4.771 4.740 0.023 0.000 0.176 100 N C -0.172 175.369 175.510 0.051 0.000 1.062 100 N CA 0.458 53.547 53.050 0.065 0.000 0.895 100 N CB 0.744 39.259 38.487 0.046 0.000 1.018 100 N HN 0.404 nan 8.380 nan 0.000 0.456 101 K N -0.197 120.226 120.400 0.039 0.000 2.498 101 K HA 0.565 4.899 4.320 0.023 0.000 0.254 101 K C -1.831 174.769 176.600 -0.001 0.000 0.933 101 K CA -0.595 55.707 56.287 0.025 0.000 0.806 101 K CB 1.595 34.105 32.500 0.016 0.000 1.301 101 K HN -0.064 nan 8.250 nan 0.000 0.432 102 c N 1.959 120.566 118.600 0.012 0.000 2.797 102 c HA 0.638 5.222 4.570 0.023 0.000 0.306 102 c C -1.123 172.972 174.090 0.009 0.000 1.207 102 c CA -0.791 55.528 56.329 -0.016 0.000 1.507 102 c CB 1.453 43.955 42.510 -0.012 0.000 2.028 102 c HN 0.894 nan 8.230 nan 0.000 0.475 103 E N -0.198 119.993 120.200 -0.014 0.000 2.413 103 E HA 0.374 4.738 4.350 0.023 0.000 0.277 103 E C -1.489 175.102 176.600 -0.016 0.000 0.958 103 E CA -0.576 55.834 56.400 0.017 0.000 0.779 103 E CB 1.584 31.298 29.700 0.024 0.000 1.278 103 E HN 0.637 nan 8.360 nan 0.000 0.456 104 c N 1.843 120.448 118.600 0.008 0.000 2.499 104 c HA 0.492 5.076 4.570 0.023 0.000 0.386 104 c C 0.208 174.300 174.090 0.004 0.000 1.293 104 c CA -0.141 56.178 56.329 -0.016 0.000 1.884 104 c CB -0.819 41.698 42.510 0.011 0.000 2.509 104 c HN 0.495 nan 8.230 nan 0.000 0.566 105 R N 3.052 123.544 120.500 -0.014 0.000 2.807 105 R HA 0.519 4.873 4.340 0.023 0.000 0.276 105 R C -2.913 173.384 176.300 -0.006 0.000 0.979 105 R CA -1.960 54.136 56.100 -0.007 0.000 0.928 105 R CB 1.061 31.350 30.300 -0.019 0.000 1.191 105 R HN 0.293 nan 8.270 nan 0.000 0.471 106 P HA 0.050 nan 4.420 nan 0.000 0.267 106 P C -1.004 176.293 177.300 -0.005 0.000 1.209 106 P CA 0.022 63.122 63.100 0.001 0.000 0.763 106 P CB 0.410 32.112 31.700 0.004 0.000 0.816 107 K N 2.484 122.882 120.400 -0.004 0.000 2.361 107 K HA 0.205 4.539 4.320 0.023 0.000 0.283 107 K C 1.087 177.683 176.600 -0.006 0.000 1.078 107 K CA 0.137 56.420 56.287 -0.007 0.000 1.041 107 K CB -0.296 32.200 32.500 -0.005 0.000 0.932 107 K HN 0.358 nan 8.250 nan 0.000 0.462 108 K N 0.000 120.394 120.400 -0.009 0.000 2.780 108 K HA 0.000 4.334 4.320 0.023 0.000 0.191 108 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 108 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543