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 1vsp_1_M DATA FIRST_RESID 7 DATA SEQUENCE YERRKFRVRN RIKRTGRLRL SVFRSLKHIY AQIIDDEKGV TLVSASSLAL DATA SEQUENCE KLKGNKTEVA RQVGRALAEK ALALGIKQVA FDRGPYKYHG RVKALAEGAR DATA SEQUENCE EGGLEF 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.879 175.900 -0.034 0.000 1.272 7 Y CA 0.000 58.084 58.100 -0.027 0.000 1.940 7 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 8 E N -0.198 120.049 120.200 0.078 0.000 6.221 8 E HA -0.126 4.224 4.350 0.000 0.000 0.550 8 E C 0.350 176.920 176.600 -0.050 0.000 1.427 8 E CA 0.157 56.547 56.400 -0.016 0.000 3.016 8 E CB -0.005 29.661 29.700 -0.056 0.000 0.827 8 E HN 0.383 nan 8.360 nan 0.000 0.268 9 R N -1.685 118.757 120.500 -0.097 0.000 1.173 9 R HA -0.212 4.128 4.340 0.000 0.000 0.012 9 R C 0.875 176.964 176.300 -0.351 0.000 0.961 9 R CA 1.569 57.555 56.100 -0.189 0.000 1.989 9 R CB -1.368 28.826 30.300 -0.178 0.000 0.118 9 R HN 0.545 nan 8.270 nan 0.000 0.732 10 R N 2.950 123.245 120.500 -0.342 0.000 2.416 10 R HA 0.017 4.357 4.340 0.000 0.000 0.205 10 R C 0.730 177.073 176.300 0.073 0.000 1.150 10 R CA 1.088 56.945 56.100 -0.406 0.000 1.139 10 R CB -0.465 29.797 30.300 -0.064 0.000 0.861 10 R HN 0.367 nan 8.270 nan 0.000 0.480 11 K N 0.739 121.163 120.400 0.039 0.000 2.444 11 K HA 0.064 4.384 4.320 0.000 0.000 0.193 11 K C 0.707 177.496 176.600 0.315 0.000 1.024 11 K CA 0.039 56.422 56.287 0.160 0.000 1.077 11 K CB -0.118 32.409 32.500 0.044 0.000 0.833 11 K HN 0.147 nan 8.250 nan 0.000 0.517 12 F N 1.046 120.983 119.950 -0.021 0.000 2.014 12 F HA -0.241 4.286 4.527 0.000 0.000 0.299 12 F C 1.599 177.386 175.800 -0.022 0.000 1.224 12 F CA 1.217 59.207 58.000 -0.016 0.000 1.200 12 F CB -1.394 37.603 39.000 -0.005 0.000 0.948 12 F HN -0.126 nan 8.300 nan 0.000 0.520 13 R N 0.843 121.216 120.500 -0.211 0.000 2.211 13 R HA -0.083 4.257 4.340 0.000 0.000 0.240 13 R C 2.371 178.607 176.300 -0.106 0.000 1.144 13 R CA 1.049 56.995 56.100 -0.256 0.000 0.992 13 R CB -1.408 28.606 30.300 -0.477 0.000 0.869 13 R HN 0.438 nan 8.270 nan 0.000 0.462 14 V N 0.858 120.758 119.914 -0.024 0.000 2.759 14 V HA -0.240 3.880 4.120 0.000 0.000 0.256 14 V C 2.371 178.459 176.094 -0.010 0.000 1.080 14 V CA 1.400 63.691 62.300 -0.016 0.000 1.101 14 V CB -0.376 31.458 31.823 0.017 0.000 0.698 14 V HN 0.174 nan 8.190 nan 0.000 0.477 15 R N 1.669 122.173 120.500 0.008 0.000 2.112 15 R HA -0.222 4.118 4.340 0.000 0.000 0.242 15 R C 1.974 178.266 176.300 -0.014 0.000 1.137 15 R CA 2.499 58.601 56.100 0.002 0.000 0.944 15 R CB -0.462 29.846 30.300 0.013 0.000 0.857 15 R HN 0.881 nan 8.270 nan 0.000 0.435 16 N N -0.574 118.111 118.700 -0.024 0.000 2.416 16 N HA -0.063 4.677 4.740 0.000 0.000 0.177 16 N C 1.264 176.752 175.510 -0.036 0.000 1.036 16 N CA 0.771 53.803 53.050 -0.029 0.000 0.901 16 N CB -0.159 38.310 38.487 -0.031 0.000 0.976 16 N HN 0.131 nan 8.380 nan 0.000 0.444 17 R N 0.604 121.077 120.500 -0.046 0.000 2.070 17 R HA -0.006 4.334 4.340 0.000 0.000 0.232 17 R C 2.166 178.437 176.300 -0.048 0.000 1.138 17 R CA 1.473 57.540 56.100 -0.056 0.000 0.936 17 R CB -0.778 29.479 30.300 -0.073 0.000 0.839 17 R HN 0.256 nan 8.270 nan 0.000 0.429 18 I N 0.551 121.097 120.570 -0.040 0.000 2.181 18 I HA -0.297 3.873 4.170 0.000 0.000 0.247 18 I C 0.358 176.457 176.117 -0.030 0.000 1.081 18 I CA 1.617 62.896 61.300 -0.034 0.000 1.340 18 I CB 0.199 38.182 38.000 -0.028 0.000 1.036 18 I HN 0.047 nan 8.210 nan 0.000 0.417 19 K N -0.702 119.682 120.400 -0.027 0.000 2.739 19 K HA 0.170 4.490 4.320 0.000 0.000 0.288 19 K C -0.064 176.523 176.600 -0.023 0.000 1.142 19 K CA -0.623 55.650 56.287 -0.023 0.000 1.060 19 K CB 0.841 33.330 32.500 -0.019 0.000 1.338 19 K HN -0.038 nan 8.250 nan 0.000 0.514 20 R N 0.739 121.224 120.500 -0.025 0.000 0.606 20 R HA 0.243 4.583 4.340 0.000 0.000 0.045 20 R C 1.093 177.380 176.300 -0.023 0.000 0.455 20 R CA 1.830 57.914 56.100 -0.027 0.000 2.173 20 R CB -0.685 29.598 30.300 -0.029 0.000 0.492 20 R HN 0.650 nan 8.270 nan 0.000 0.806 21 T N -2.806 111.734 114.554 -0.023 0.000 5.220 21 T HA 0.250 4.600 4.350 0.000 0.000 0.259 21 T C 1.440 176.134 174.700 -0.009 0.000 0.811 21 T CA 0.321 62.410 62.100 -0.018 0.000 1.845 21 T CB -0.906 67.950 68.868 -0.021 0.000 1.646 21 T HN 0.506 nan 8.240 nan 0.000 0.298 22 G N -0.301 108.498 108.800 -0.002 0.000 2.801 22 G HA2 0.232 4.192 3.960 0.000 0.000 0.213 22 G HA3 0.232 4.192 3.960 0.000 0.000 0.213 22 G C 0.870 175.777 174.900 0.011 0.000 1.052 22 G CA -0.443 44.658 45.100 0.003 0.000 0.868 22 G HN 0.291 nan 8.290 nan 0.000 0.589 23 R N 0.116 120.627 120.500 0.020 0.000 3.141 23 R HA 0.236 4.576 4.340 0.000 0.000 0.244 23 R C 0.174 176.491 176.300 0.028 0.000 1.161 23 R CA -0.299 55.821 56.100 0.035 0.000 1.091 23 R CB -0.427 29.911 30.300 0.063 0.000 0.957 23 R HN -0.027 nan 8.270 nan 0.000 0.512 24 L N 2.962 124.208 121.223 0.038 0.000 2.657 24 L HA 0.220 4.560 4.340 0.000 0.000 0.239 24 L C 0.481 177.364 176.870 0.023 0.000 1.215 24 L CA -0.301 54.554 54.840 0.025 0.000 1.161 24 L CB -1.203 40.870 42.059 0.024 0.000 1.436 24 L HN 0.563 nan 8.230 nan 0.000 0.414 25 R N 0.835 121.342 120.500 0.011 0.000 3.411 25 R HA -0.141 4.199 4.340 0.000 0.000 0.241 25 R C -0.611 175.667 176.300 -0.037 0.000 0.689 25 R CA 0.279 56.374 56.100 -0.008 0.000 1.022 25 R CB -0.166 30.115 30.300 -0.031 0.000 0.958 25 R HN 0.437 nan 8.270 nan 0.000 0.361 26 L N 4.693 125.893 121.223 -0.038 0.000 2.376 26 L HA 0.040 4.380 4.340 0.000 0.000 0.250 26 L C 0.593 177.273 176.870 -0.316 0.000 1.335 26 L CA -0.254 54.519 54.840 -0.112 0.000 1.214 26 L CB -0.571 41.473 42.059 -0.025 0.000 1.395 26 L HN 0.838 nan 8.230 nan 0.000 0.424 27 S N 0.612 116.188 115.700 -0.208 0.000 2.553 27 S HA 0.351 4.821 4.470 0.000 0.000 0.271 27 S C 0.276 174.737 174.600 -0.231 0.000 1.362 27 S CA -0.706 57.366 58.200 -0.214 0.000 1.010 27 S CB 1.508 64.643 63.200 -0.109 0.000 0.865 27 S HN 0.238 nan 8.310 nan 0.000 0.543 28 V N 0.574 120.397 119.914 -0.152 0.000 3.101 28 V HA 0.836 4.956 4.120 0.000 0.000 0.311 28 V C -0.855 175.370 176.094 0.218 0.000 1.536 28 V CA -0.781 61.528 62.300 0.016 0.000 1.004 28 V CB 1.379 33.180 31.823 -0.037 0.000 1.040 28 V HN 1.090 nan 8.190 nan 0.000 0.480 29 F N -0.090 119.933 119.950 0.122 0.000 2.892 29 F HA 0.517 5.044 4.527 -0.000 0.000 0.334 29 F C -1.123 174.880 175.800 0.338 0.000 1.131 29 F CA -0.580 57.487 58.000 0.112 0.000 0.896 29 F CB 0.783 39.711 39.000 -0.120 0.000 1.396 29 F HN 0.583 nan 8.300 nan 0.000 0.458 30 R N 1.478 121.742 120.500 -0.394 0.000 3.212 30 R HA 0.766 5.106 4.340 0.000 0.000 0.240 30 R C -0.718 175.097 176.300 -0.808 0.000 1.470 30 R CA 0.451 56.395 56.100 -0.261 0.000 1.041 30 R CB 1.525 31.855 30.300 0.050 0.000 1.494 30 R HN 0.947 nan 8.270 nan 0.000 0.502 31 S N -2.094 113.386 115.700 -0.366 0.000 5.361 31 S HA 0.093 4.563 4.470 0.000 0.000 0.140 31 S C -0.153 174.400 174.600 -0.078 0.000 1.100 31 S CA 0.588 58.594 58.200 -0.325 0.000 1.373 31 S CB -0.353 62.466 63.200 -0.635 0.000 1.803 31 S HN 0.409 nan 8.310 nan 0.000 0.495 32 L N 0.726 122.021 121.223 0.121 0.000 1.309 32 L HA 0.512 4.852 4.340 0.000 0.000 0.043 32 L C -1.389 175.580 176.870 0.165 0.000 1.618 32 L CA 0.623 55.543 54.840 0.133 0.000 1.058 32 L CB -0.664 41.469 42.059 0.124 0.000 2.052 32 L HN 0.151 nan 8.230 nan 0.000 0.418 33 K N 0.704 121.226 120.400 0.203 0.000 2.778 33 K HA 0.503 4.823 4.320 0.000 0.000 0.238 33 K C -1.106 175.258 176.600 -0.392 0.000 1.233 33 K CA -0.093 56.141 56.287 -0.088 0.000 1.195 33 K CB 0.110 32.508 32.500 -0.170 0.000 1.743 33 K HN 0.433 nan 8.250 nan 0.000 0.418 34 H N -0.519 118.535 119.070 -0.028 0.000 4.096 34 H HA 0.514 5.070 4.556 0.000 0.000 0.389 34 H C -1.038 174.236 175.328 -0.090 0.000 1.525 34 H CA -0.929 55.068 56.048 -0.084 0.000 1.038 34 H CB 1.295 31.101 29.762 0.074 0.000 1.365 34 H HN 0.086 nan 8.280 nan 0.000 0.780 35 I N 0.987 121.586 120.570 0.049 0.000 2.741 35 I HA -0.046 4.124 4.170 0.000 0.000 0.265 35 I C -1.968 174.173 176.117 0.040 0.000 1.463 35 I CA -0.202 61.151 61.300 0.088 0.000 1.418 35 I CB -0.377 37.650 38.000 0.043 0.000 1.755 35 I HN 0.523 nan 8.210 nan 0.000 0.380 36 Y N 6.136 126.497 120.300 0.101 0.000 2.724 36 Y HA 0.526 5.076 4.550 0.000 0.000 0.332 36 Y C 1.212 177.188 175.900 0.126 0.000 1.276 36 Y CA -0.266 57.914 58.100 0.133 0.000 1.597 36 Y CB 0.619 39.201 38.460 0.203 0.000 1.584 36 Y HN 0.570 nan 8.280 nan 0.000 0.478 37 A N 2.747 125.684 122.820 0.195 0.000 2.981 37 A HA 0.139 4.459 4.320 0.000 0.000 0.280 37 A C 0.435 178.083 177.584 0.106 0.000 1.797 37 A CA -0.296 51.830 52.037 0.148 0.000 1.456 37 A CB -0.492 18.588 19.000 0.133 0.000 1.057 37 A HN 0.695 nan 8.150 nan 0.000 0.602 38 Q N 3.285 123.149 119.800 0.107 0.000 2.425 38 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 38 Q C -0.291 175.719 176.000 0.016 0.000 1.032 38 Q CA -0.717 55.135 55.803 0.080 0.000 0.798 38 Q CB 0.570 29.388 28.738 0.132 0.000 1.210 38 Q HN 0.711 nan 8.270 nan 0.000 0.491 39 I N 2.907 123.481 120.570 0.007 0.000 2.452 39 I HA 0.336 4.506 4.170 0.000 0.000 0.287 39 I C -0.453 175.659 176.117 -0.009 0.000 1.079 39 I CA 0.043 61.334 61.300 -0.015 0.000 1.387 39 I CB -0.292 37.708 38.000 0.000 0.000 1.404 39 I HN 0.584 nan 8.210 nan 0.000 0.522 40 I N 4.692 125.248 120.570 -0.024 0.000 3.133 40 I HA 0.493 4.663 4.170 0.000 0.000 0.311 40 I C -0.361 175.746 176.117 -0.017 0.000 1.072 40 I CA -0.603 60.685 61.300 -0.019 0.000 1.015 40 I CB 2.095 40.077 38.000 -0.029 0.000 1.233 40 I HN 0.548 nan 8.210 nan 0.000 0.473 41 D N -0.194 120.198 120.400 -0.013 0.000 2.477 41 D HA 0.317 4.957 4.640 0.000 0.000 0.234 41 D C -0.745 175.547 176.300 -0.013 0.000 1.048 41 D CA -0.412 53.583 54.000 -0.009 0.000 0.959 41 D CB 2.007 42.805 40.800 -0.003 0.000 1.408 41 D HN 0.622 nan 8.370 nan 0.000 0.496 42 D N -0.853 119.540 120.400 -0.011 0.000 2.504 42 D HA 0.016 4.656 4.640 0.000 0.000 0.276 42 D C 1.281 177.575 176.300 -0.009 0.000 1.073 42 D CA 0.010 54.002 54.000 -0.013 0.000 0.905 42 D CB -0.128 40.663 40.800 -0.015 0.000 1.350 42 D HN 0.540 nan 8.370 nan 0.000 0.496 43 E N 1.532 121.729 120.200 -0.005 0.000 2.106 43 E HA -0.139 4.211 4.350 0.000 0.000 0.192 43 E C 1.517 178.115 176.600 -0.003 0.000 0.984 43 E CA 0.830 57.228 56.400 -0.003 0.000 0.806 43 E CB -0.205 29.495 29.700 -0.000 0.000 0.750 43 E HN 0.143 nan 8.360 nan 0.000 0.458 44 K N -0.010 120.388 120.400 -0.003 0.000 2.358 44 K HA 0.140 4.460 4.320 0.000 0.000 0.200 44 K C 0.457 177.054 176.600 -0.005 0.000 1.030 44 K CA 0.356 56.641 56.287 -0.003 0.000 1.097 44 K CB 1.042 33.542 32.500 -0.001 0.000 0.862 44 K HN 0.253 nan 8.250 nan 0.000 0.534 45 G N 2.461 111.257 108.800 -0.008 0.000 2.369 45 G HA2 -0.229 3.731 3.960 0.000 0.000 0.286 45 G HA3 -0.229 3.731 3.960 0.000 0.000 0.286 45 G C 0.326 175.221 174.900 -0.010 0.000 0.938 45 G CA 0.527 45.621 45.100 -0.011 0.000 1.271 45 G HN 0.091 nan 8.290 nan 0.000 0.488 46 V N -0.460 119.449 119.914 -0.008 0.000 6.536 46 V HA 0.868 4.988 4.120 0.000 0.000 0.272 46 V C 1.523 177.614 176.094 -0.005 0.000 1.632 46 V CA 0.867 63.164 62.300 -0.005 0.000 0.586 46 V CB 0.911 32.734 31.823 -0.001 0.000 1.502 46 V HN 0.645 nan 8.190 nan 0.000 0.368 47 T N -2.416 112.137 114.554 -0.001 0.000 3.526 47 T HA 0.241 4.591 4.350 0.000 0.000 0.292 47 T C 0.522 175.227 174.700 0.009 0.000 0.872 47 T CA 0.444 62.545 62.100 0.002 0.000 0.843 47 T CB -0.471 68.401 68.868 0.007 0.000 1.227 47 T HN 0.450 nan 8.240 nan 0.000 0.776 48 L N 0.337 121.565 121.223 0.008 0.000 5.747 48 L HA -0.244 4.096 4.340 0.000 0.000 0.053 48 L C 1.114 177.993 176.870 0.016 0.000 2.145 48 L CA 1.261 56.107 54.840 0.010 0.000 1.809 48 L CB -1.808 40.256 42.059 0.009 0.000 2.595 48 L HN 0.222 nan 8.230 nan 0.000 0.922 49 V N -1.257 118.668 119.914 0.017 0.000 3.302 49 V HA 0.839 4.959 4.120 0.000 0.000 0.316 49 V C 0.128 176.241 176.094 0.031 0.000 1.111 49 V CA 0.608 62.922 62.300 0.022 0.000 1.029 49 V CB 1.900 33.734 31.823 0.018 0.000 1.170 49 V HN 1.084 nan 8.190 nan 0.000 0.452 50 S N 0.768 116.489 115.700 0.036 0.000 2.663 50 S HA 0.863 5.333 4.470 0.000 0.000 0.264 50 S C -0.863 173.759 174.600 0.036 0.000 1.112 50 S CA -0.218 58.012 58.200 0.049 0.000 0.823 50 S CB 0.876 64.122 63.200 0.078 0.000 1.111 50 S HN 2.380 nan 8.310 nan 0.000 0.476 51 A N 0.101 122.941 122.820 0.033 0.000 2.583 51 A HA 0.879 5.199 4.320 0.000 0.000 0.292 51 A C -0.832 176.712 177.584 -0.067 0.000 1.045 51 A CA -0.002 52.030 52.037 -0.008 0.000 0.672 51 A CB 0.864 19.859 19.000 -0.008 0.000 1.283 51 A HN 2.068 nan 8.150 nan 0.000 0.419 52 S N -0.226 115.395 115.700 -0.132 0.000 2.557 52 S HA 0.589 5.059 4.470 0.000 0.000 0.291 52 S C 0.270 174.769 174.600 -0.168 0.000 1.116 52 S CA 0.162 58.205 58.200 -0.261 0.000 0.992 52 S CB 1.576 64.506 63.200 -0.450 0.000 1.028 52 S HN 1.039 nan 8.310 nan 0.000 0.484 53 S N 3.911 119.521 115.700 -0.151 0.000 2.671 53 S HA 0.078 4.548 4.470 0.000 0.000 0.220 53 S C 1.281 175.808 174.600 -0.122 0.000 0.951 53 S CA -0.072 58.065 58.200 -0.105 0.000 0.932 53 S CB -0.297 62.860 63.200 -0.073 0.000 0.777 53 S HN 0.696 nan 8.310 nan 0.000 0.508 54 L N 1.636 122.757 121.223 -0.170 0.000 2.168 54 L HA 0.294 4.634 4.340 0.000 0.000 0.203 54 L C 2.300 179.096 176.870 -0.122 0.000 1.078 54 L CA 1.230 55.960 54.840 -0.183 0.000 0.780 54 L CB -0.778 41.097 42.059 -0.305 0.000 0.939 54 L HN 0.215 nan 8.230 nan 0.000 0.451 55 A N 0.393 123.151 122.820 -0.104 0.000 1.929 55 A HA -0.228 4.092 4.320 0.000 0.000 0.221 55 A C 1.274 178.825 177.584 -0.055 0.000 1.211 55 A CA 1.584 53.583 52.037 -0.064 0.000 0.657 55 A CB -1.301 17.668 19.000 -0.053 0.000 0.827 55 A HN 0.383 nan 8.150 nan 0.000 0.462 56 L N -0.971 120.216 121.223 -0.060 0.000 2.498 56 L HA -0.065 4.275 4.340 0.000 0.000 0.293 56 L C 1.739 178.580 176.870 -0.048 0.000 1.271 56 L CA 1.308 56.118 54.840 -0.049 0.000 0.831 56 L CB 0.187 42.215 42.059 -0.052 0.000 1.091 56 L HN 0.427 nan 8.230 nan 0.000 0.535 57 K N 1.410 121.787 120.400 -0.038 0.000 2.167 57 K HA 0.045 4.365 4.320 0.000 0.000 0.203 57 K C 0.451 177.028 176.600 -0.039 0.000 1.052 57 K CA 0.548 56.814 56.287 -0.035 0.000 0.956 57 K CB 0.070 32.554 32.500 -0.026 0.000 0.735 57 K HN 0.516 nan 8.250 nan 0.000 0.451 58 L N 2.143 123.342 121.223 -0.040 0.000 2.272 58 L HA 0.141 4.481 4.340 0.000 0.000 0.284 58 L C 0.472 177.311 176.870 -0.052 0.000 1.045 58 L CA -0.258 54.557 54.840 -0.041 0.000 0.842 58 L CB 0.742 42.781 42.059 -0.034 0.000 1.224 58 L HN 0.046 nan 8.230 nan 0.000 0.430 59 K N 3.212 123.576 120.400 -0.060 0.000 2.160 59 K HA -0.003 4.317 4.320 0.000 0.000 0.206 59 K C 1.082 177.643 176.600 -0.064 0.000 1.047 59 K CA 0.730 56.971 56.287 -0.077 0.000 0.930 59 K CB -0.185 32.266 32.500 -0.083 0.000 0.720 59 K HN 0.905 nan 8.250 nan 0.000 0.450 60 G N 0.275 109.045 108.800 -0.050 0.000 2.445 60 G HA2 -0.250 3.710 3.960 0.000 0.000 0.212 60 G HA3 -0.250 3.710 3.960 0.000 0.000 0.212 60 G C -0.049 174.828 174.900 -0.038 0.000 1.217 60 G CA 0.029 45.103 45.100 -0.043 0.000 1.002 60 G HN 0.229 nan 8.290 nan 0.000 0.574 61 N N -0.233 118.443 118.700 -0.039 0.000 3.137 61 N HA 0.124 4.864 4.740 0.000 0.000 0.265 61 N C 1.044 176.529 175.510 -0.042 0.000 0.926 61 N CA 1.638 54.666 53.050 -0.036 0.000 1.169 61 N CB 0.430 38.896 38.487 -0.034 0.000 1.394 61 N HN 0.951 nan 8.380 nan 0.000 1.009 62 K N -1.204 119.164 120.400 -0.052 0.000 1.707 62 K HA 0.273 4.593 4.320 0.000 0.000 0.288 62 K C 1.155 177.704 176.600 -0.085 0.000 0.837 62 K CA 0.206 56.449 56.287 -0.074 0.000 0.495 62 K CB 0.010 32.461 32.500 -0.081 0.000 2.907 62 K HN -0.188 nan 8.250 nan 0.000 1.026 63 T N 1.144 115.631 114.554 -0.111 0.000 2.602 63 T HA -0.307 4.043 4.350 0.000 0.000 0.264 63 T C 1.668 176.324 174.700 -0.073 0.000 1.085 63 T CA 3.145 65.178 62.100 -0.111 0.000 1.164 63 T CB -0.986 67.811 68.868 -0.118 0.000 0.860 63 T HN 0.672 nan 8.240 nan 0.000 0.442 64 E N 1.016 121.180 120.200 -0.060 0.000 2.233 64 E HA -0.268 4.082 4.350 0.000 0.000 0.210 64 E C 2.266 178.843 176.600 -0.038 0.000 1.046 64 E CA 2.336 58.709 56.400 -0.045 0.000 0.844 64 E CB -1.378 28.298 29.700 -0.040 0.000 0.741 64 E HN 0.698 nan 8.360 nan 0.000 0.465 65 V N -0.311 119.578 119.914 -0.041 0.000 2.324 65 V HA -0.257 3.863 4.120 0.000 0.000 0.250 65 V C 2.431 178.514 176.094 -0.018 0.000 1.060 65 V CA 2.238 64.519 62.300 -0.033 0.000 1.042 65 V CB -0.932 30.870 31.823 -0.035 0.000 0.650 65 V HN 0.408 nan 8.190 nan 0.000 0.450 66 A N 1.677 124.487 122.820 -0.016 0.000 1.956 66 A HA 0.067 4.387 4.320 0.000 0.000 0.212 66 A C 2.414 180.003 177.584 0.007 0.000 1.188 66 A CA 0.981 53.024 52.037 0.010 0.000 0.675 66 A CB -0.492 18.518 19.000 0.018 0.000 0.845 66 A HN 0.726 nan 8.150 nan 0.000 0.455 67 R N 0.081 120.573 120.500 -0.014 0.000 2.096 67 R HA -0.222 4.118 4.340 0.000 0.000 0.240 67 R C 1.909 178.205 176.300 -0.007 0.000 1.139 67 R CA 2.024 58.116 56.100 -0.014 0.000 0.952 67 R CB -0.607 29.678 30.300 -0.026 0.000 0.854 67 R HN 0.582 nan 8.270 nan 0.000 0.436 68 Q N 0.703 120.497 119.800 -0.010 0.000 2.033 68 Q HA -0.000 4.340 4.340 0.000 0.000 0.196 68 Q C 2.359 178.358 176.000 -0.001 0.000 0.970 68 Q CA 1.386 57.183 55.803 -0.009 0.000 0.828 68 Q CB 0.088 28.818 28.738 -0.014 0.000 0.895 68 Q HN 0.168 nan 8.270 nan 0.000 0.440 69 V N 0.831 120.746 119.914 0.003 0.000 2.515 69 V HA -0.173 3.947 4.120 0.000 0.000 0.250 69 V C 2.124 178.237 176.094 0.030 0.000 1.058 69 V CA 1.903 64.210 62.300 0.010 0.000 1.064 69 V CB -0.999 30.828 31.823 0.007 0.000 0.675 69 V HN 0.540 nan 8.190 nan 0.000 0.461 70 G N 1.221 110.046 108.800 0.043 0.000 2.402 70 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 70 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 70 G C 1.592 176.513 174.900 0.033 0.000 1.162 70 G CA 0.750 45.889 45.100 0.066 0.000 0.777 70 G HN 0.611 nan 8.290 nan 0.000 0.539 71 R N 0.321 120.828 120.500 0.011 0.000 2.236 71 R HA 0.426 4.766 4.340 0.000 0.000 0.208 71 R C 2.404 178.702 176.300 -0.004 0.000 1.036 71 R CA 1.039 57.136 56.100 -0.005 0.000 1.001 71 R CB -0.272 30.022 30.300 -0.011 0.000 0.896 71 R HN 0.241 nan 8.270 nan 0.000 0.464 72 A N 2.121 124.943 122.820 0.003 0.000 1.826 72 A HA -0.029 4.291 4.320 0.000 0.000 0.214 72 A C 2.063 179.649 177.584 0.003 0.000 1.212 72 A CA 0.742 52.780 52.037 0.001 0.000 0.605 72 A CB -0.528 18.473 19.000 0.001 0.000 0.861 72 A HN 0.193 nan 8.150 nan 0.000 0.447 73 L N 0.033 121.264 121.223 0.012 0.000 2.127 73 L HA -0.161 4.179 4.340 0.000 0.000 0.211 73 L C 2.849 179.724 176.870 0.009 0.000 1.089 73 L CA 1.845 56.694 54.840 0.015 0.000 0.757 73 L CB -0.713 41.363 42.059 0.029 0.000 0.899 73 L HN 0.429 nan 8.230 nan 0.000 0.434 74 A N -0.418 122.405 122.820 0.005 0.000 2.119 74 A HA -0.151 4.169 4.320 0.000 0.000 0.217 74 A C 2.198 179.770 177.584 -0.019 0.000 1.153 74 A CA 1.214 53.243 52.037 -0.013 0.000 0.692 74 A CB -0.424 18.556 19.000 -0.035 0.000 0.799 74 A HN 0.495 nan 8.150 nan 0.000 0.458 75 E N 1.196 121.389 120.200 -0.013 0.000 2.150 75 E HA -0.165 4.185 4.350 0.000 0.000 0.193 75 E C 1.487 178.082 176.600 -0.008 0.000 0.985 75 E CA 1.760 58.153 56.400 -0.012 0.000 0.814 75 E CB -0.430 29.264 29.700 -0.010 0.000 0.752 75 E HN 0.561 nan 8.360 nan 0.000 0.466 76 K N 0.096 120.493 120.400 -0.004 0.000 2.486 76 K HA 0.175 4.495 4.320 0.000 0.000 0.194 76 K C 1.813 178.413 176.600 -0.000 0.000 1.033 76 K CA 0.564 56.851 56.287 -0.000 0.000 1.004 76 K CB 0.140 32.642 32.500 0.004 0.000 0.798 76 K HN 0.264 nan 8.250 nan 0.000 0.495 77 A N 1.120 123.937 122.820 -0.005 0.000 1.930 77 A HA 0.003 4.323 4.320 0.000 0.000 0.215 77 A C 1.888 179.468 177.584 -0.006 0.000 1.176 77 A CA 0.717 52.751 52.037 -0.005 0.000 0.632 77 A CB -0.199 18.792 19.000 -0.015 0.000 0.819 77 A HN 0.189 nan 8.150 nan 0.000 0.445 78 L N -0.676 120.541 121.223 -0.010 0.000 2.554 78 L HA 0.025 4.365 4.340 0.000 0.000 0.226 78 L C 2.610 179.477 176.870 -0.004 0.000 1.137 78 L CA 0.539 55.374 54.840 -0.007 0.000 0.863 78 L CB -0.128 41.925 42.059 -0.011 0.000 0.985 78 L HN 0.454 nan 8.230 nan 0.000 0.451 79 A N -0.426 122.393 122.820 -0.003 0.000 2.066 79 A HA -0.109 4.211 4.320 0.000 0.000 0.218 79 A C 2.079 179.664 177.584 0.001 0.000 1.157 79 A CA 1.076 53.113 52.037 -0.001 0.000 0.670 79 A CB -0.058 18.942 19.000 -0.000 0.000 0.804 79 A HN 0.440 nan 8.150 nan 0.000 0.453 80 L N -2.570 118.655 121.223 0.002 0.000 2.500 80 L HA 0.419 4.759 4.340 0.000 0.000 0.219 80 L C 0.984 177.856 176.870 0.004 0.000 1.057 80 L CA 0.972 55.814 54.840 0.004 0.000 0.854 80 L CB 0.715 42.778 42.059 0.005 0.000 1.078 80 L HN 0.503 nan 8.230 nan 0.000 0.480 81 G N 1.525 110.326 108.800 0.003 0.000 2.857 81 G HA2 -0.049 3.911 3.960 0.000 0.000 0.166 81 G HA3 -0.049 3.911 3.960 0.000 0.000 0.166 81 G C -0.718 174.186 174.900 0.006 0.000 1.060 81 G CA -0.503 44.599 45.100 0.003 0.000 0.976 81 G HN 0.022 nan 8.290 nan 0.000 0.549 82 I N 1.181 121.753 120.570 0.003 0.000 2.517 82 I HA 0.283 4.453 4.170 0.000 0.000 0.280 82 I C 0.924 177.037 176.117 -0.007 0.000 1.061 82 I CA -0.620 60.684 61.300 0.007 0.000 1.091 82 I CB 1.398 39.406 38.000 0.015 0.000 1.205 82 I HN 0.441 nan 8.210 nan 0.000 0.459 83 K N 4.387 124.783 120.400 -0.006 0.000 2.356 83 K HA 0.121 4.441 4.320 0.000 0.000 0.195 83 K C 0.444 177.018 176.600 -0.043 0.000 1.037 83 K CA 0.823 57.093 56.287 -0.028 0.000 1.014 83 K CB 0.907 33.400 32.500 -0.013 0.000 0.815 83 K HN 0.501 nan 8.250 nan 0.000 0.507 84 Q N 0.761 120.573 119.800 0.019 0.000 2.281 84 Q HA 0.151 4.491 4.340 0.000 0.000 0.263 84 Q C -1.289 174.816 176.000 0.174 0.000 0.989 84 Q CA -0.276 55.596 55.803 0.115 0.000 0.852 84 Q CB 2.202 31.044 28.738 0.173 0.000 1.337 84 Q HN 0.025 nan 8.270 nan 0.000 0.418 85 V N 1.905 121.996 119.914 0.296 0.000 3.509 85 V HA 0.525 4.645 4.120 0.000 0.000 0.286 85 V C -0.510 175.749 176.094 0.275 0.000 1.618 85 V CA 1.048 63.481 62.300 0.222 0.000 1.088 85 V CB 0.179 32.079 31.823 0.129 0.000 0.909 85 V HN 1.191 nan 8.190 nan 0.000 0.429 86 A N 0.704 123.826 122.820 0.504 0.000 1.836 86 A HA -0.130 4.190 4.320 0.000 0.000 0.291 86 A C -0.306 177.434 177.584 0.259 0.000 1.178 86 A CA 0.440 52.582 52.037 0.175 0.000 0.617 86 A CB -2.284 16.723 19.000 0.013 0.000 1.606 86 A HN 1.470 nan 8.150 nan 0.000 0.267 87 F N 1.996 122.092 119.950 0.243 0.000 2.626 87 F HA 0.420 4.947 4.527 0.000 0.000 0.354 87 F C 0.800 176.638 175.800 0.063 0.000 1.168 87 F CA 2.171 60.316 58.000 0.241 0.000 1.368 87 F CB 0.398 39.598 39.000 0.334 0.000 1.092 87 F HN 0.798 nan 8.300 nan 0.000 0.612 88 D N 2.526 122.675 120.400 -0.417 0.000 2.713 88 D HA 0.403 5.043 4.640 0.000 0.000 0.306 88 D C -1.180 174.955 176.300 -0.275 0.000 1.299 88 D CA -0.202 53.686 54.000 -0.187 0.000 0.823 88 D CB 1.277 42.007 40.800 -0.116 0.000 1.353 88 D HN 0.514 nan 8.370 nan 0.000 0.447 89 R N -0.881 119.549 120.500 -0.118 0.000 3.967 89 R HA 0.186 4.526 4.340 0.000 0.000 0.450 89 R C 0.176 176.435 176.300 -0.068 0.000 0.241 89 R CA 0.780 56.814 56.100 -0.109 0.000 1.421 89 R CB -1.881 28.343 30.300 -0.128 0.000 1.115 89 R HN 1.383 nan 8.270 nan 0.000 0.508 90 G N 0.168 108.892 108.800 -0.126 0.000 2.850 90 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 90 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 90 G C -1.662 172.979 174.900 -0.431 0.000 1.164 90 G CA -0.121 44.841 45.100 -0.229 0.000 0.826 90 G HN 0.465 nan 8.290 nan 0.000 0.586 91 P HA 0.091 nan 4.420 nan 0.000 0.200 91 P C 1.175 178.126 177.300 -0.582 0.000 1.048 91 P CA 1.208 63.802 63.100 -0.843 0.000 0.734 91 P CB -0.035 31.272 31.700 -0.655 0.000 0.648 92 Y N -1.260 118.966 120.300 -0.122 0.000 3.187 92 Y HA -0.264 4.286 4.550 -0.000 0.000 0.359 92 Y C 0.112 176.015 175.900 0.005 0.000 1.065 92 Y CA 0.237 58.325 58.100 -0.020 0.000 1.245 92 Y CB -1.740 36.736 38.460 0.026 0.000 0.965 92 Y HN 0.185 nan 8.280 nan 0.000 0.597 93 K N -0.758 119.812 120.400 0.283 0.000 2.690 93 K HA 0.265 4.585 4.320 0.000 0.000 0.264 93 K C -1.460 175.317 176.600 0.294 0.000 1.040 93 K CA -0.652 55.767 56.287 0.221 0.000 0.946 93 K CB 0.413 33.017 32.500 0.175 0.000 1.268 93 K HN 0.559 nan 8.250 nan 0.000 0.473 94 Y N 2.583 122.954 120.300 0.118 0.000 3.044 94 Y HA -0.368 4.182 4.550 0.000 0.000 0.224 94 Y C -0.052 175.921 175.900 0.121 0.000 1.029 94 Y CA 0.356 58.510 58.100 0.089 0.000 0.762 94 Y CB -0.423 38.061 38.460 0.040 0.000 1.056 94 Y HN 0.699 nan 8.280 nan 0.000 0.424 95 H N 2.186 121.291 119.070 0.059 0.000 2.548 95 H HA 0.344 4.900 4.556 0.000 0.000 0.331 95 H C 1.301 176.554 175.328 -0.124 0.000 1.093 95 H CA -0.075 55.949 56.048 -0.039 0.000 1.367 95 H CB 1.219 30.970 29.762 -0.019 0.000 1.455 95 H HN 0.522 nan 8.280 nan 0.000 0.519 96 G N 5.310 113.756 108.800 -0.589 0.000 2.946 96 G HA2 -0.479 3.481 3.960 0.000 0.000 0.290 96 G HA3 -0.479 3.481 3.960 0.000 0.000 0.290 96 G C 1.542 176.210 174.900 -0.387 0.000 1.077 96 G CA 1.503 46.294 45.100 -0.516 0.000 0.808 96 G HN 0.721 nan 8.290 nan 0.000 0.792 97 R N 0.370 120.637 120.500 -0.388 0.000 2.133 97 R HA -0.100 4.240 4.340 0.000 0.000 0.247 97 R C 2.650 178.896 176.300 -0.089 0.000 1.151 97 R CA 1.554 57.556 56.100 -0.164 0.000 0.971 97 R CB -1.678 28.584 30.300 -0.064 0.000 0.866 97 R HN 0.474 nan 8.270 nan 0.000 0.447 98 V N 1.582 121.447 119.914 -0.081 0.000 2.515 98 V HA -0.163 3.957 4.120 0.000 0.000 0.250 98 V C 2.195 178.209 176.094 -0.132 0.000 1.058 98 V CA 1.591 63.880 62.300 -0.017 0.000 1.064 98 V CB -0.498 31.414 31.823 0.149 0.000 0.675 98 V HN 0.286 nan 8.190 nan 0.000 0.461 99 K N 0.730 120.916 120.400 -0.358 0.000 2.283 99 K HA 0.003 4.323 4.320 0.000 0.000 0.202 99 K C 2.049 178.557 176.600 -0.154 0.000 1.048 99 K CA 1.261 57.322 56.287 -0.378 0.000 0.948 99 K CB -0.240 32.002 32.500 -0.430 0.000 0.742 99 K HN 0.496 nan 8.250 nan 0.000 0.458 100 A N 0.420 123.166 122.820 -0.123 0.000 2.178 100 A HA 0.101 4.421 4.320 0.000 0.000 0.211 100 A C 1.413 178.980 177.584 -0.028 0.000 1.157 100 A CA 0.439 52.435 52.037 -0.068 0.000 0.780 100 A CB 0.085 19.044 19.000 -0.069 0.000 0.828 100 A HN 0.145 nan 8.150 nan 0.000 0.476 101 L N -1.184 120.024 121.223 -0.024 0.000 2.965 101 L HA 0.332 4.672 4.340 0.000 0.000 0.254 101 L C 1.746 178.595 176.870 -0.034 0.000 1.220 101 L CA 0.342 55.173 54.840 -0.015 0.000 1.023 101 L CB 0.426 42.484 42.059 -0.001 0.000 1.355 101 L HN 0.361 nan 8.230 nan 0.000 0.545 102 A N 0.653 123.486 122.820 0.022 0.000 1.963 102 A HA 0.017 4.337 4.320 0.000 0.000 0.211 102 A C 2.060 179.679 177.584 0.059 0.000 1.380 102 A CA 0.574 52.671 52.037 0.100 0.000 0.690 102 A CB 0.057 19.177 19.000 0.199 0.000 1.060 102 A HN 0.411 nan 8.150 nan 0.000 0.498 103 E N -0.643 119.575 120.200 0.031 0.000 2.162 103 E HA 0.129 4.479 4.350 0.000 0.000 0.193 103 E C 1.946 178.546 176.600 0.000 0.000 0.953 103 E CA 0.686 57.096 56.400 0.017 0.000 0.849 103 E CB -0.678 29.027 29.700 0.009 0.000 0.810 103 E HN 0.330 nan 8.360 nan 0.000 0.470 104 G N 2.230 111.026 108.800 -0.007 0.000 2.587 104 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 104 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 104 G C 1.756 176.651 174.900 -0.009 0.000 1.240 104 G CA 1.561 46.655 45.100 -0.010 0.000 0.794 104 G HN 0.425 nan 8.290 nan 0.000 0.580 105 A N -0.213 122.606 122.820 -0.001 0.000 2.285 105 A HA 0.060 4.380 4.320 0.000 0.000 0.214 105 A C 2.174 179.727 177.584 -0.052 0.000 1.188 105 A CA 2.207 54.242 52.037 -0.004 0.000 0.707 105 A CB -0.330 18.693 19.000 0.039 0.000 0.771 105 A HN 0.400 nan 8.150 nan 0.000 0.488 106 R N -0.509 119.966 120.500 -0.042 0.000 2.191 106 R HA 0.151 4.491 4.340 0.000 0.000 0.187 106 R C 1.732 178.008 176.300 -0.039 0.000 1.078 106 R CA 1.055 57.121 56.100 -0.058 0.000 1.139 106 R CB -0.791 29.495 30.300 -0.023 0.000 1.120 106 R HN 0.385 nan 8.270 nan 0.000 0.536 107 E N -0.199 119.989 120.200 -0.020 0.000 2.108 107 E HA -0.119 4.231 4.350 0.000 0.000 0.203 107 E C 0.003 176.590 176.600 -0.021 0.000 1.022 107 E CA 1.632 58.023 56.400 -0.015 0.000 0.823 107 E CB -0.433 29.261 29.700 -0.011 0.000 0.744 107 E HN 0.383 nan 8.360 nan 0.000 0.456 108 G N -2.145 106.641 108.800 -0.023 0.000 2.448 108 G HA2 0.515 4.475 3.960 0.000 0.000 0.324 108 G HA3 0.515 4.475 3.960 0.000 0.000 0.324 108 G C 0.232 175.111 174.900 -0.035 0.000 1.203 108 G CA -0.228 44.857 45.100 -0.025 0.000 0.954 108 G HN 0.492 nan 8.290 nan 0.000 0.480 109 G N 0.301 109.079 108.800 -0.038 0.000 3.692 109 G HA2 -0.088 3.872 3.960 0.000 0.000 0.265 109 G HA3 -0.088 3.872 3.960 0.000 0.000 0.265 109 G C 0.175 175.024 174.900 -0.084 0.000 1.733 109 G CA 0.499 45.569 45.100 -0.049 0.000 1.144 109 G HN 1.338 nan 8.290 nan 0.000 0.602 110 L N 0.743 121.882 121.223 -0.140 0.000 2.751 110 L HA 0.823 5.163 4.340 0.000 0.000 0.241 110 L C 1.273 177.982 176.870 -0.269 0.000 1.146 110 L CA 0.413 55.098 54.840 -0.258 0.000 0.879 110 L CB 1.077 42.866 42.059 -0.449 0.000 1.687 110 L HN 0.575 nan 8.230 nan 0.000 0.527 111 E N -0.372 119.579 120.200 -0.415 0.000 2.585 111 E HA 0.186 4.536 4.350 0.000 0.000 0.206 111 E C -1.591 174.979 176.600 -0.050 0.000 1.007 111 E CA -0.047 56.241 56.400 -0.187 0.000 1.028 111 E CB 0.186 29.858 29.700 -0.046 0.000 1.087 111 E HN 0.384 nan 8.360 nan 0.000 0.455 112 F N 0.000 119.965 119.950 0.024 0.000 2.286 112 F HA 0.000 4.527 4.527 0.000 0.000 0.279 112 F CA 0.000 58.005 58.000 0.008 0.000 1.383 112 F CB 0.000 39.007 39.000 0.011 0.000 1.145 112 F HN 0.000 nan 8.300 nan 0.000 0.574