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 1rv6_1_W DATA FIRST_RESID 21 DATA SEQUENCE EVVPFQEVWG RSYcRALERL VDVVSEYPSE VEHMFSPSCV SLLRcTGCcG DATA SEQUENCE DENLHcVPVE TANVTMQLLK IRSGDRPSYV ELTFSQHVRc EcRPL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.612 176.600 0.021 0.000 1.382 21 E CA 0.000 56.410 56.400 0.017 0.000 0.976 21 E CB 0.000 29.709 29.700 0.016 0.000 0.812 22 V N 4.011 123.941 119.914 0.025 0.000 2.446 22 V HA 0.108 4.227 4.120 -0.002 0.000 0.276 22 V C 0.367 176.484 176.094 0.038 0.000 1.030 22 V CA -0.034 62.286 62.300 0.033 0.000 1.033 22 V CB 0.926 32.772 31.823 0.037 0.000 0.993 22 V HN 0.186 nan 8.190 nan 0.000 0.477 23 V N 8.822 128.759 119.914 0.038 0.000 2.458 23 V HA 0.072 4.191 4.120 -0.002 0.000 0.287 23 V C -1.672 174.458 176.094 0.060 0.000 1.009 23 V CA -0.903 61.421 62.300 0.039 0.000 1.091 23 V CB 0.095 31.934 31.823 0.027 0.000 0.960 23 V HN 0.810 nan 8.190 nan 0.000 0.476 24 P HA 0.115 nan 4.420 nan 0.000 0.271 24 P C 0.569 177.942 177.300 0.122 0.000 1.218 24 P CA -0.394 62.765 63.100 0.098 0.000 0.780 24 P CB 0.466 32.212 31.700 0.077 0.000 0.901 25 F N 1.985 121.965 119.950 0.050 0.000 2.120 25 F HA -0.271 4.253 4.527 -0.005 0.000 0.300 25 F C 1.930 177.800 175.800 0.117 0.000 1.095 25 F CA 1.853 59.899 58.000 0.076 0.000 1.249 25 F CB -0.352 38.678 39.000 0.050 0.000 0.995 25 F HN 0.354 nan 8.300 nan 0.000 0.480 26 Q N -0.361 119.461 119.800 0.037 0.000 2.167 26 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 26 Q C 2.211 178.201 176.000 -0.016 0.000 0.970 26 Q CA 1.567 57.359 55.803 -0.019 0.000 0.855 26 Q CB -0.392 28.385 28.738 0.065 0.000 0.911 26 Q HN 0.621 nan 8.270 nan 0.000 0.438 27 E N 0.497 120.692 120.200 -0.009 0.000 2.072 27 E HA -0.160 4.188 4.350 -0.002 0.000 0.191 27 E C 1.975 178.550 176.600 -0.040 0.000 0.985 27 E CA 1.040 57.436 56.400 -0.007 0.000 0.801 27 E CB 0.223 29.927 29.700 0.007 0.000 0.750 27 E HN 0.139 nan 8.360 nan 0.000 0.452 28 V N 1.279 121.142 119.914 -0.084 0.000 2.287 28 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 28 V C 2.145 178.148 176.094 -0.151 0.000 1.053 28 V CA 2.033 64.265 62.300 -0.113 0.000 1.027 28 V CB -0.977 30.780 31.823 -0.109 0.000 0.646 28 V HN 0.558 nan 8.190 nan 0.000 0.447 29 W N 1.469 122.496 121.300 -0.455 0.000 2.333 29 W HA -0.175 4.485 4.660 -0.001 0.000 0.316 29 W C 2.284 178.721 176.519 -0.137 0.000 1.215 29 W CA 2.214 59.344 57.345 -0.358 0.000 1.278 29 W CB -0.767 28.390 29.460 -0.504 0.000 1.154 29 W HN 0.357 nan 8.180 nan 0.000 0.486 30 G N 0.522 109.355 108.800 0.055 0.000 2.432 30 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.219 30 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.219 30 G C 1.671 176.551 174.900 -0.033 0.000 1.135 30 G CA 0.649 45.771 45.100 0.037 0.000 0.767 30 G HN 0.268 nan 8.290 nan 0.000 0.550 31 R N 0.140 120.603 120.500 -0.063 0.000 2.236 31 R HA 0.057 4.396 4.340 -0.002 0.000 0.208 31 R C 2.083 178.327 176.300 -0.093 0.000 1.036 31 R CA 1.095 57.160 56.100 -0.060 0.000 1.001 31 R CB 0.179 30.450 30.300 -0.049 0.000 0.896 31 R HN 0.475 nan 8.270 nan 0.000 0.464 32 S N -1.522 114.082 115.700 -0.160 0.000 2.701 32 S HA 0.035 4.503 4.470 -0.002 0.000 0.242 32 S C 1.035 175.476 174.600 -0.265 0.000 1.025 32 S CA -0.717 57.370 58.200 -0.188 0.000 1.016 32 S CB -0.013 63.074 63.200 -0.187 0.000 0.977 32 S HN 0.315 nan 8.310 nan 0.000 0.546 33 Y N 1.686 121.732 120.300 -0.424 0.000 2.114 33 Y HA 0.343 4.895 4.550 0.002 0.000 0.284 33 Y C 0.774 176.517 175.900 -0.261 0.000 1.119 33 Y CA 0.676 58.470 58.100 -0.511 0.000 1.108 33 Y CB -0.226 37.922 38.460 -0.519 0.000 0.995 33 Y HN 0.512 nan 8.280 nan 0.000 0.491 34 c N 3.019 121.434 118.600 -0.309 0.000 3.072 34 c HA 0.541 5.110 4.570 -0.002 0.000 0.400 34 c C -1.428 172.616 174.090 -0.077 0.000 1.075 34 c CA -0.752 55.389 56.329 -0.313 0.000 1.272 34 c CB -0.511 41.683 42.510 -0.527 0.000 1.670 34 c HN 0.560 nan 8.230 nan 0.000 0.516 35 R N 3.314 123.770 120.500 -0.073 0.000 2.643 35 R HA 0.698 5.037 4.340 -0.002 0.000 0.269 35 R C -0.727 175.560 176.300 -0.022 0.000 1.037 35 R CA -0.366 55.718 56.100 -0.026 0.000 0.894 35 R CB 2.049 32.331 30.300 -0.029 0.000 1.238 35 R HN 0.808 nan 8.270 nan 0.000 0.459 36 A N 3.967 126.787 122.820 -0.001 0.000 2.302 36 A HA 0.503 4.821 4.320 -0.002 0.000 0.295 36 A C -0.384 177.189 177.584 -0.017 0.000 1.235 36 A CA -0.167 51.875 52.037 0.008 0.000 0.876 36 A CB 0.121 19.140 19.000 0.030 0.000 1.133 36 A HN 0.477 nan 8.150 nan 0.000 0.533 37 L N 2.008 123.210 121.223 -0.036 0.000 2.342 37 L HA 0.378 4.717 4.340 -0.002 0.000 0.271 37 L C 0.272 177.103 176.870 -0.065 0.000 1.008 37 L CA -0.738 54.075 54.840 -0.046 0.000 0.818 37 L CB 1.996 44.026 42.059 -0.047 0.000 1.296 37 L HN 0.726 nan 8.230 nan 0.000 0.427 38 E N 2.477 122.641 120.200 -0.061 0.000 2.417 38 E HA 0.120 4.469 4.350 -0.002 0.000 0.261 38 E C -0.613 175.940 176.600 -0.078 0.000 1.000 38 E CA 0.181 56.536 56.400 -0.074 0.000 0.919 38 E CB 0.656 30.320 29.700 -0.061 0.000 0.955 38 E HN 0.386 nan 8.360 nan 0.000 0.455 39 R N 2.173 122.615 120.500 -0.097 0.000 2.740 39 R HA 0.462 4.801 4.340 -0.002 0.000 0.273 39 R C -1.145 175.093 176.300 -0.103 0.000 0.998 39 R CA -0.899 55.148 56.100 -0.090 0.000 0.900 39 R CB 0.846 31.095 30.300 -0.084 0.000 1.223 39 R HN 0.279 nan 8.270 nan 0.000 0.466 40 L N 2.298 123.469 121.223 -0.087 0.000 2.319 40 L HA 0.456 4.795 4.340 -0.002 0.000 0.280 40 L C -0.532 176.281 176.870 -0.096 0.000 1.099 40 L CA -0.967 53.817 54.840 -0.094 0.000 0.828 40 L CB 1.396 43.414 42.059 -0.069 0.000 1.150 40 L HN 0.364 nan 8.230 nan 0.000 0.442 41 V N 1.838 121.677 119.914 -0.126 0.000 2.604 41 V HA 0.228 4.347 4.120 -0.002 0.000 0.305 41 V C -0.538 175.496 176.094 -0.101 0.000 1.043 41 V CA -0.818 61.415 62.300 -0.112 0.000 0.888 41 V CB 2.292 34.028 31.823 -0.144 0.000 0.995 41 V HN 0.850 nan 8.190 nan 0.000 0.429 42 D N 3.505 123.876 120.400 -0.048 0.000 2.210 42 D HA 0.351 4.990 4.640 -0.002 0.000 0.249 42 D C 0.785 177.094 176.300 0.016 0.000 1.062 42 D CA -0.485 53.504 54.000 -0.018 0.000 0.891 42 D CB 1.893 42.699 40.800 0.009 0.000 1.186 42 D HN 0.098 nan 8.370 nan 0.000 0.432 43 V N 2.354 122.285 119.914 0.028 0.000 2.295 43 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 43 V C 2.355 178.505 176.094 0.094 0.000 1.049 43 V CA 1.361 63.697 62.300 0.060 0.000 1.024 43 V CB -0.412 31.351 31.823 -0.100 0.000 0.648 43 V HN 0.635 nan 8.190 nan 0.000 0.447 44 V N 1.058 121.034 119.914 0.103 0.000 2.688 44 V HA -0.230 3.889 4.120 -0.002 0.000 0.256 44 V C 2.678 178.836 176.094 0.106 0.000 1.084 44 V CA 2.157 64.544 62.300 0.145 0.000 1.103 44 V CB -0.728 31.202 31.823 0.179 0.000 0.688 44 V HN 0.788 nan 8.190 nan 0.000 0.480 45 S N -0.529 115.216 115.700 0.075 0.000 2.406 45 S HA -0.144 4.325 4.470 -0.002 0.000 0.228 45 S C 1.810 176.423 174.600 0.022 0.000 1.020 45 S CA 0.940 59.165 58.200 0.041 0.000 0.965 45 S CB -0.237 62.976 63.200 0.022 0.000 0.798 45 S HN 0.601 nan 8.310 nan 0.000 0.488 46 E N 0.470 120.704 120.200 0.057 0.000 2.152 46 E HA 0.009 4.357 4.350 -0.002 0.000 0.192 46 E C -0.254 176.183 176.600 -0.271 0.000 0.983 46 E CA 0.859 57.243 56.400 -0.027 0.000 0.818 46 E CB -0.136 29.697 29.700 0.222 0.000 0.758 46 E HN 0.765 nan 8.360 nan 0.000 0.467 47 Y N 0.584 120.869 120.300 -0.025 0.000 2.638 47 Y HA 0.195 4.744 4.550 -0.002 0.000 0.367 47 Y C -1.592 174.318 175.900 0.017 0.000 1.001 47 Y CA -2.051 56.023 58.100 -0.044 0.000 1.133 47 Y CB 1.081 39.465 38.460 -0.127 0.000 1.199 47 Y HN -0.006 nan 8.280 nan 0.000 0.642 48 P HA -0.212 nan 4.420 nan 0.000 0.220 48 P C 1.459 178.824 177.300 0.109 0.000 1.144 48 P CA 1.708 64.859 63.100 0.086 0.000 0.800 48 P CB 0.251 31.973 31.700 0.037 0.000 0.772 49 S N -0.800 114.976 115.700 0.127 0.000 2.515 49 S HA -0.055 4.413 4.470 -0.002 0.000 0.231 49 S C 1.388 176.100 174.600 0.187 0.000 0.987 49 S CA 0.588 58.866 58.200 0.130 0.000 0.936 49 S CB -0.694 62.578 63.200 0.120 0.000 0.766 49 S HN 0.088 nan 8.310 nan 0.000 0.528 50 E N 1.693 122.044 120.200 0.251 0.000 2.419 50 E HA 0.138 4.486 4.350 -0.002 0.000 0.190 50 E C 1.901 178.691 176.600 0.317 0.000 1.040 50 E CA 0.262 56.886 56.400 0.373 0.000 0.900 50 E CB 0.272 30.278 29.700 0.510 0.000 1.054 50 E HN 0.626 nan 8.360 nan 0.000 0.462 51 V N -0.626 119.393 119.914 0.175 0.000 2.332 51 V HA -0.218 3.900 4.120 -0.002 0.000 0.248 51 V C 2.143 178.251 176.094 0.024 0.000 1.055 51 V CA 1.538 63.901 62.300 0.105 0.000 1.038 51 V CB -0.429 31.430 31.823 0.059 0.000 0.651 51 V HN 0.104 nan 8.190 nan 0.000 0.450 52 E N 0.272 120.421 120.200 -0.086 0.000 2.333 52 E HA -0.125 4.224 4.350 -0.002 0.000 0.198 52 E C 0.611 176.991 176.600 -0.367 0.000 1.007 52 E CA 0.811 57.056 56.400 -0.257 0.000 0.845 52 E CB -0.125 29.346 29.700 -0.383 0.000 0.766 52 E HN 0.890 nan 8.360 nan 0.000 0.507 53 H N -1.709 117.360 119.070 -0.002 0.000 2.630 53 H HA 0.460 5.015 4.556 -0.002 0.000 0.343 53 H C 0.005 175.263 175.328 -0.116 0.000 1.232 53 H CA -0.596 55.389 56.048 -0.104 0.000 1.294 53 H CB 1.286 30.922 29.762 -0.209 0.000 1.746 53 H HN -0.133 nan 8.280 nan 0.000 0.593 54 M N 1.238 120.768 119.600 -0.118 0.000 2.530 54 M HA 0.395 4.874 4.480 -0.002 0.000 0.307 54 M C -1.508 174.571 176.300 -0.367 0.000 1.161 54 M CA -0.480 54.757 55.300 -0.106 0.000 0.903 54 M CB 1.959 34.535 32.600 -0.041 0.000 1.711 54 M HN 0.337 nan 8.290 nan 0.000 0.451 55 F N 0.070 120.043 119.950 0.039 0.000 2.522 55 F HA 0.584 5.110 4.527 -0.002 0.000 0.324 55 F C 0.193 176.002 175.800 0.015 0.000 1.077 55 F CA -0.708 57.304 58.000 0.019 0.000 0.944 55 F CB 2.155 41.170 39.000 0.025 0.000 1.175 55 F HN 0.402 nan 8.300 nan 0.000 0.468 56 S N 4.211 120.016 115.700 0.175 0.000 2.707 56 S HA 0.582 5.051 4.470 -0.002 0.000 0.303 56 S C -2.811 171.846 174.600 0.095 0.000 1.132 56 S CA -1.558 56.703 58.200 0.103 0.000 1.046 56 S CB 0.956 64.187 63.200 0.051 0.000 1.004 56 S HN 0.313 nan 8.310 nan 0.000 0.483 57 P HA 0.268 nan 4.420 nan 0.000 0.276 57 P C 0.506 177.861 177.300 0.092 0.000 1.261 57 P CA -0.506 62.630 63.100 0.060 0.000 0.800 57 P CB 0.750 32.464 31.700 0.023 0.000 1.066 58 S N -1.436 114.311 115.700 0.079 0.000 2.528 58 S HA 0.073 4.542 4.470 -0.002 0.000 0.219 58 S C 1.047 175.677 174.600 0.050 0.000 0.985 58 S CA -0.104 58.160 58.200 0.106 0.000 0.914 58 S CB -1.180 62.076 63.200 0.094 0.000 0.776 58 S HN 0.720 nan 8.310 nan 0.000 0.526 59 C N 0.850 120.153 119.300 0.006 0.000 2.707 59 C HA 0.967 5.426 4.460 -0.002 0.000 0.313 59 C C -0.345 174.587 174.990 -0.095 0.000 1.209 59 C CA -0.818 58.172 59.018 -0.046 0.000 1.635 59 C CB 1.152 28.867 27.740 -0.042 0.000 2.206 59 C HN 0.499 nan 8.230 nan 0.000 0.485 60 V N 0.187 119.990 119.914 -0.184 0.000 3.001 60 V HA 0.777 4.896 4.120 -0.002 0.000 0.314 60 V C -0.094 175.854 176.094 -0.243 0.000 1.099 60 V CA -0.275 61.875 62.300 -0.250 0.000 0.989 60 V CB 1.375 32.921 31.823 -0.462 0.000 1.040 60 V HN 1.230 nan 8.190 nan 0.000 0.434 61 S N 2.917 118.498 115.700 -0.198 0.000 2.439 61 S HA 0.691 5.160 4.470 -0.002 0.000 0.282 61 S C -0.580 173.905 174.600 -0.191 0.000 1.170 61 S CA -0.431 57.671 58.200 -0.163 0.000 1.054 61 S CB -0.786 62.349 63.200 -0.109 0.000 0.956 61 S HN 0.633 nan 8.310 nan 0.000 0.490 62 L N 4.737 125.844 121.223 -0.193 0.000 2.341 62 L HA 0.546 4.885 4.340 -0.002 0.000 0.267 62 L C -0.422 176.354 176.870 -0.157 0.000 1.009 62 L CA -1.070 53.661 54.840 -0.181 0.000 0.819 62 L CB 1.604 43.534 42.059 -0.215 0.000 1.323 62 L HN 0.471 nan 8.230 nan 0.000 0.425 63 L N 3.515 124.660 121.223 -0.130 0.000 2.418 63 L HA 0.289 4.628 4.340 -0.002 0.000 0.274 63 L C -0.087 176.637 176.870 -0.244 0.000 1.135 63 L CA -0.009 54.760 54.840 -0.120 0.000 0.870 63 L CB -0.111 41.920 42.059 -0.046 0.000 1.154 63 L HN 0.478 nan 8.230 nan 0.000 0.462 64 R N 2.176 122.540 120.500 -0.227 0.000 2.628 64 R HA 0.350 4.689 4.340 -0.002 0.000 0.288 64 R C -1.076 175.218 176.300 -0.009 0.000 0.980 64 R CA -0.708 55.202 56.100 -0.316 0.000 0.891 64 R CB 1.816 31.943 30.300 -0.289 0.000 1.188 64 R HN 0.565 nan 8.270 nan 0.000 0.450 65 c N 1.672 120.435 118.600 0.271 0.000 2.634 65 c HA 0.327 4.895 4.570 -0.002 0.000 0.418 65 c C 1.156 175.250 174.090 0.006 0.000 1.373 65 c CA 0.509 56.905 56.329 0.111 0.000 1.756 65 c CB -0.022 42.525 42.510 0.062 0.000 2.589 65 c HN 0.643 nan 8.230 nan 0.000 0.602 66 T N 1.305 115.830 114.554 -0.048 0.000 2.889 66 T HA 0.747 5.096 4.350 -0.002 0.000 0.315 66 T C -0.617 174.013 174.700 -0.117 0.000 1.291 66 T CA 0.473 62.529 62.100 -0.074 0.000 1.028 66 T CB 1.594 70.425 68.868 -0.061 0.000 1.235 66 T HN 1.444 nan 8.240 nan 0.000 0.491 67 G N 0.332 109.051 108.800 -0.135 0.000 2.358 67 G HA2 0.290 4.249 3.960 -0.002 0.000 0.303 67 G HA3 0.290 4.249 3.960 -0.002 0.000 0.303 67 G C 0.482 175.259 174.900 -0.204 0.000 1.537 67 G CA -0.002 44.977 45.100 -0.202 0.000 0.928 67 G HN 1.278 nan 8.290 nan 0.000 0.656 68 C N -1.702 117.449 119.300 -0.248 0.000 2.780 68 C HA 0.469 4.928 4.460 -0.002 0.000 0.267 68 C C 2.040 176.898 174.990 -0.221 0.000 1.266 68 C CA 0.078 58.980 59.018 -0.194 0.000 1.709 68 C CB -1.494 26.155 27.740 -0.151 0.000 1.975 68 C HN 1.638 nan 8.230 nan 0.000 0.582 69 c N 0.734 119.084 118.600 -0.416 0.000 4.663 69 c HA -0.042 4.527 4.570 -0.002 0.000 0.272 69 c C 2.059 176.158 174.090 0.015 0.000 1.566 69 c CA 1.367 57.433 56.329 -0.439 0.000 1.735 69 c CB -2.242 40.115 42.510 -0.254 0.000 1.857 69 c HN 1.786 nan 8.230 nan 0.000 0.674 70 G N -0.033 108.805 108.800 0.063 0.000 2.155 70 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.257 70 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.257 70 G C -0.394 174.657 174.900 0.251 0.000 0.983 70 G CA 0.888 46.205 45.100 0.361 0.000 0.676 70 G HN 1.008 nan 8.290 nan 0.000 0.528 71 D N -0.800 119.674 120.400 0.123 0.000 2.812 71 D HA 0.153 4.791 4.640 -0.002 0.000 0.210 71 D C 1.269 177.597 176.300 0.046 0.000 1.260 71 D CA 0.147 54.205 54.000 0.096 0.000 0.817 71 D CB 0.557 41.419 40.800 0.103 0.000 1.694 71 D HN 0.284 nan 8.370 nan 0.000 0.530 72 E N 1.699 121.922 120.200 0.039 0.000 2.265 72 E HA -0.136 4.213 4.350 -0.002 0.000 0.196 72 E C 0.421 177.021 176.600 0.000 0.000 0.996 72 E CA 0.915 57.324 56.400 0.016 0.000 0.832 72 E CB -0.238 29.472 29.700 0.017 0.000 0.756 72 E HN 0.314 nan 8.360 nan 0.000 0.491 73 N N 0.390 119.093 118.700 0.005 0.000 2.251 73 N HA 0.218 4.957 4.740 -0.002 0.000 0.217 73 N C -0.670 174.829 175.510 -0.018 0.000 1.124 73 N CA -0.251 52.789 53.050 -0.016 0.000 0.843 73 N CB 0.469 38.950 38.487 -0.010 0.000 1.024 73 N HN 0.034 nan 8.380 nan 0.000 0.501 74 L N 0.215 121.441 121.223 0.005 0.000 2.330 74 L HA 0.517 4.856 4.340 -0.002 0.000 0.271 74 L C -0.135 176.779 176.870 0.073 0.000 1.013 74 L CA -1.096 53.765 54.840 0.034 0.000 0.816 74 L CB 1.485 43.568 42.059 0.039 0.000 1.287 74 L HN 0.268 nan 8.230 nan 0.000 0.435 75 H N -1.183 117.846 119.070 -0.067 0.000 2.928 75 H HA 0.454 5.008 4.556 -0.002 0.000 0.371 75 H C -1.371 173.892 175.328 -0.107 0.000 1.186 75 H CA -0.997 54.999 56.048 -0.086 0.000 1.134 75 H CB 1.836 31.561 29.762 -0.060 0.000 1.824 75 H HN 0.587 nan 8.280 nan 0.000 0.554 76 c N 3.815 122.307 118.600 -0.181 0.000 2.325 76 c HA 0.589 5.157 4.570 -0.002 0.000 0.347 76 c C 0.115 174.013 174.090 -0.320 0.000 1.263 76 c CA 0.016 56.199 56.329 -0.244 0.000 1.806 76 c CB -1.242 41.140 42.510 -0.213 0.000 2.405 76 c HN 0.592 nan 8.230 nan 0.000 0.537 77 V N 4.841 124.570 119.914 -0.309 0.000 2.914 77 V HA 0.787 4.905 4.120 -0.002 0.000 0.314 77 V C -2.669 173.274 176.094 -0.251 0.000 1.084 77 V CA -2.294 59.813 62.300 -0.321 0.000 0.963 77 V CB 1.798 33.401 31.823 -0.366 0.000 1.025 77 V HN 0.728 nan 8.190 nan 0.000 0.432 78 P HA 0.169 nan 4.420 nan 0.000 0.271 78 P C 0.160 177.324 177.300 -0.227 0.000 1.220 78 P CA 0.267 63.134 63.100 -0.387 0.000 0.768 78 P CB 1.899 33.097 31.700 -0.837 0.000 0.848 79 V N 2.241 122.070 119.914 -0.142 0.000 3.645 79 V HA 0.172 4.290 4.120 -0.002 0.000 0.275 79 V C 0.681 176.735 176.094 -0.067 0.000 1.356 79 V CA 0.803 63.050 62.300 -0.089 0.000 1.051 79 V CB -0.181 31.609 31.823 -0.054 0.000 0.828 79 V HN 0.607 nan 8.190 nan 0.000 0.441 80 E N -0.109 120.050 120.200 -0.068 0.000 2.335 80 E HA 0.457 4.806 4.350 -0.002 0.000 0.280 80 E C -0.976 175.610 176.600 -0.024 0.000 0.918 80 E CA -0.171 56.208 56.400 -0.036 0.000 0.765 80 E CB 2.272 31.963 29.700 -0.015 0.000 1.218 80 E HN 0.333 nan 8.360 nan 0.000 0.425 81 T N -0.192 114.360 114.554 -0.004 0.000 2.907 81 T HA 0.956 5.305 4.350 -0.002 0.000 0.290 81 T C -0.663 174.057 174.700 0.034 0.000 1.066 81 T CA -0.557 61.563 62.100 0.033 0.000 1.012 81 T CB 1.834 70.728 68.868 0.043 0.000 1.184 81 T HN 0.536 nan 8.240 nan 0.000 0.522 82 A N 1.308 124.158 122.820 0.049 0.000 2.604 82 A HA 0.705 5.023 4.320 -0.002 0.000 0.295 82 A C -1.155 176.460 177.584 0.052 0.000 1.067 82 A CA -1.053 51.008 52.037 0.041 0.000 0.683 82 A CB 1.219 20.240 19.000 0.035 0.000 1.281 82 A HN 0.761 nan 8.150 nan 0.000 0.407 83 N N 0.260 118.988 118.700 0.046 0.000 2.529 83 N HA 0.521 5.260 4.740 -0.002 0.000 0.278 83 N C -0.469 175.081 175.510 0.067 0.000 1.146 83 N CA -0.030 53.054 53.050 0.057 0.000 0.980 83 N CB 1.544 40.053 38.487 0.037 0.000 1.124 83 N HN 0.602 nan 8.380 nan 0.000 0.458 84 V N -0.431 119.545 119.914 0.103 0.000 2.604 84 V HA 0.542 4.661 4.120 -0.002 0.000 0.305 84 V C 0.270 176.450 176.094 0.144 0.000 1.043 84 V CA -0.857 61.508 62.300 0.109 0.000 0.888 84 V CB 1.695 33.588 31.823 0.117 0.000 0.995 84 V HN 0.479 nan 8.190 nan 0.000 0.429 85 T N 6.041 120.653 114.554 0.097 0.000 2.795 85 T HA 0.681 5.029 4.350 -0.002 0.000 0.282 85 T C -0.285 174.473 174.700 0.096 0.000 0.980 85 T CA -0.248 61.900 62.100 0.081 0.000 1.012 85 T CB 0.900 69.790 68.868 0.035 0.000 0.936 85 T HN 0.618 nan 8.240 nan 0.000 0.457 86 M N 2.627 122.300 119.600 0.122 0.000 2.465 86 M HA 0.354 4.832 4.480 -0.002 0.000 0.316 86 M C -0.311 175.999 176.300 0.017 0.000 1.121 86 M CA -0.815 54.548 55.300 0.105 0.000 0.934 86 M CB 2.533 35.248 32.600 0.192 0.000 1.692 86 M HN 0.438 nan 8.290 nan 0.000 0.444 87 Q N 3.054 122.847 119.800 -0.012 0.000 2.279 87 Q HA 0.577 4.916 4.340 -0.002 0.000 0.256 87 Q C -1.086 174.860 176.000 -0.091 0.000 0.937 87 Q CA -0.073 55.659 55.803 -0.119 0.000 0.933 87 Q CB 1.308 30.061 28.738 0.024 0.000 1.189 87 Q HN 0.435 nan 8.270 nan 0.000 0.417 88 L N 1.877 122.998 121.223 -0.171 0.000 2.322 88 L HA 0.531 4.869 4.340 -0.002 0.000 0.252 88 L C -0.888 175.955 176.870 -0.045 0.000 1.055 88 L CA -1.041 53.781 54.840 -0.032 0.000 0.849 88 L CB 1.328 43.438 42.059 0.085 0.000 1.446 88 L HN 0.460 nan 8.230 nan 0.000 0.416 89 L N 1.366 122.618 121.223 0.049 0.000 2.322 89 L HA 0.472 4.811 4.340 -0.002 0.000 0.281 89 L C -0.086 176.778 176.870 -0.010 0.000 1.014 89 L CA -0.323 54.533 54.840 0.026 0.000 0.815 89 L CB 1.351 43.431 42.059 0.035 0.000 1.247 89 L HN 0.510 nan 8.230 nan 0.000 0.421 90 K N 4.375 124.703 120.400 -0.120 0.000 2.307 90 K HA 0.630 4.949 4.320 -0.002 0.000 0.263 90 K C -1.128 175.307 176.600 -0.275 0.000 0.973 90 K CA -0.429 55.627 56.287 -0.386 0.000 0.846 90 K CB 0.921 33.161 32.500 -0.433 0.000 1.100 90 K HN 0.524 nan 8.250 nan 0.000 0.438 91 I N 4.425 124.826 120.570 -0.283 0.000 2.377 91 I HA 0.413 4.582 4.170 -0.002 0.000 0.293 91 I C 0.028 176.083 176.117 -0.104 0.000 0.987 91 I CA -0.807 60.408 61.300 -0.143 0.000 1.185 91 I CB 1.634 39.580 38.000 -0.089 0.000 1.341 91 I HN 0.451 nan 8.210 nan 0.000 0.455 92 R N 3.230 123.707 120.500 -0.038 0.000 2.670 92 R HA 0.409 4.748 4.340 -0.002 0.000 0.289 92 R C -0.662 175.662 176.300 0.040 0.000 0.965 92 R CA -0.825 55.316 56.100 0.068 0.000 0.899 92 R CB 2.242 32.564 30.300 0.037 0.000 1.173 92 R HN 0.543 nan 8.270 nan 0.000 0.456 93 S N 0.826 116.552 115.700 0.044 0.000 2.416 93 S HA 0.351 4.820 4.470 -0.002 0.000 0.302 93 S C 1.060 175.665 174.600 0.009 0.000 1.120 93 S CA 0.944 59.146 58.200 0.003 0.000 1.067 93 S CB 0.031 63.215 63.200 -0.027 0.000 1.057 93 S HN 0.882 nan 8.310 nan 0.000 0.518 94 G N 4.571 113.373 108.800 0.004 0.000 2.254 94 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.225 94 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.225 94 G C -0.255 174.648 174.900 0.005 0.000 1.003 94 G CA 0.074 45.177 45.100 0.004 0.000 0.622 94 G HN 0.629 nan 8.290 nan 0.000 0.507 95 D N 0.179 120.584 120.400 0.008 0.000 2.384 95 D HA 0.632 5.270 4.640 -0.002 0.000 0.250 95 D C 0.817 177.112 176.300 -0.008 0.000 1.029 95 D CA -0.681 53.320 54.000 0.002 0.000 0.990 95 D CB 0.672 41.475 40.800 0.005 0.000 1.175 95 D HN 0.325 nan 8.370 nan 0.000 0.532 96 R N 0.862 121.355 120.500 -0.011 0.000 2.643 96 R HA 0.256 4.595 4.340 -0.002 0.000 0.270 96 R C -1.824 174.460 176.300 -0.026 0.000 1.061 96 R CA -0.792 55.300 56.100 -0.014 0.000 1.107 96 R CB -0.050 30.244 30.300 -0.010 0.000 0.999 96 R HN 0.281 nan 8.270 nan 0.000 0.460 97 P HA 0.135 nan 4.420 nan 0.000 0.274 97 P C -0.952 176.332 177.300 -0.026 0.000 1.246 97 P CA -0.347 62.729 63.100 -0.040 0.000 0.795 97 P CB 1.098 32.782 31.700 -0.027 0.000 1.006 98 S N -0.590 115.090 115.700 -0.033 0.000 2.540 98 S HA 0.271 4.740 4.470 -0.002 0.000 0.275 98 S C -1.162 173.471 174.600 0.054 0.000 1.123 98 S CA -0.463 57.746 58.200 0.014 0.000 0.907 98 S CB 0.852 64.043 63.200 -0.013 0.000 1.081 98 S HN 0.452 nan 8.310 nan 0.000 0.476 99 Y N 2.537 122.827 120.300 -0.018 0.000 2.526 99 Y HA 0.500 5.048 4.550 -0.002 0.000 0.330 99 Y C -0.432 175.468 175.900 0.000 0.000 1.156 99 Y CA 0.561 58.660 58.100 -0.001 0.000 1.419 99 Y CB 0.323 38.782 38.460 -0.001 0.000 1.250 99 Y HN 0.435 nan 8.280 nan 0.000 0.540 100 V N 6.298 125.902 119.914 -0.516 0.000 3.007 100 V HA 0.369 4.488 4.120 -0.002 0.000 0.311 100 V C -1.323 174.466 176.094 -0.508 0.000 1.120 100 V CA -0.926 61.167 62.300 -0.345 0.000 0.980 100 V CB 2.475 34.232 31.823 -0.110 0.000 1.033 100 V HN 0.814 nan 8.190 nan 0.000 0.429 101 E N 4.263 124.279 120.200 -0.306 0.000 2.216 101 E HA 0.561 4.910 4.350 -0.002 0.000 0.260 101 E C -1.501 174.979 176.600 -0.199 0.000 0.880 101 E CA -0.401 55.862 56.400 -0.229 0.000 0.765 101 E CB 2.014 31.640 29.700 -0.123 0.000 1.174 101 E HN 0.433 nan 8.360 nan 0.000 0.417 102 L N 2.286 123.380 121.223 -0.214 0.000 2.334 102 L HA 0.513 4.852 4.340 -0.002 0.000 0.276 102 L C 0.341 177.015 176.870 -0.326 0.000 1.014 102 L CA -0.880 53.726 54.840 -0.390 0.000 0.815 102 L CB 1.877 43.552 42.059 -0.640 0.000 1.268 102 L HN 0.536 nan 8.230 nan 0.000 0.428 103 T N -1.224 113.113 114.554 -0.363 0.000 2.867 103 T HA 0.736 5.085 4.350 -0.002 0.000 0.282 103 T C -0.628 173.796 174.700 -0.461 0.000 1.000 103 T CA -0.480 61.487 62.100 -0.221 0.000 1.042 103 T CB 1.147 69.967 68.868 -0.081 0.000 0.973 103 T HN 0.219 nan 8.240 nan 0.000 0.465 104 F N 0.195 120.176 119.950 0.052 0.000 2.603 104 F HA 0.625 5.151 4.527 -0.002 0.000 0.317 104 F C 0.525 176.324 175.800 -0.001 0.000 1.066 104 F CA -1.278 56.735 58.000 0.021 0.000 0.941 104 F CB 2.261 41.265 39.000 0.006 0.000 1.291 104 F HN 0.647 nan 8.300 nan 0.000 0.472 105 S N 1.737 117.543 115.700 0.178 0.000 2.438 105 S HA 0.350 4.818 4.470 -0.002 0.000 0.293 105 S C -0.723 173.938 174.600 0.102 0.000 1.141 105 S CA -0.734 57.532 58.200 0.111 0.000 1.080 105 S CB 0.321 63.567 63.200 0.078 0.000 0.978 105 S HN 0.514 nan 8.310 nan 0.000 0.479 106 Q N 3.406 123.259 119.800 0.089 0.000 2.214 106 Q HA 0.278 4.617 4.340 -0.002 0.000 0.251 106 Q C -0.519 175.580 176.000 0.165 0.000 0.936 106 Q CA -0.463 55.371 55.803 0.053 0.000 0.894 106 Q CB 1.013 29.773 28.738 0.037 0.000 1.252 106 Q HN 0.772 nan 8.270 nan 0.000 0.448 107 H N 0.248 119.308 119.070 -0.017 0.000 2.742 107 H HA 0.136 4.690 4.556 -0.002 0.000 0.302 107 H C 0.582 175.898 175.328 -0.020 0.000 1.069 107 H CA -0.578 55.455 56.048 -0.024 0.000 1.446 107 H CB 1.131 30.869 29.762 -0.039 0.000 1.462 107 H HN 0.284 nan 8.280 nan 0.000 0.499 108 V N 3.384 123.356 119.914 0.096 0.000 3.212 108 V HA 0.090 4.208 4.120 -0.002 0.000 0.244 108 V C 0.693 176.805 176.094 0.030 0.000 1.151 108 V CA 0.655 62.984 62.300 0.049 0.000 1.119 108 V CB 0.303 32.146 31.823 0.034 0.000 0.838 108 V HN 0.620 nan 8.190 nan 0.000 0.470 109 R N -0.889 119.619 120.500 0.014 0.000 2.651 109 R HA 0.629 4.968 4.340 -0.002 0.000 0.278 109 R C -1.947 174.339 176.300 -0.024 0.000 1.010 109 R CA -0.285 55.816 56.100 0.002 0.000 0.896 109 R CB 2.076 32.376 30.300 0.001 0.000 1.211 109 R HN 0.284 nan 8.270 nan 0.000 0.456 110 c N 2.206 120.794 118.600 -0.019 0.000 2.712 110 c HA 0.650 5.219 4.570 -0.002 0.000 0.308 110 c C -0.963 173.107 174.090 -0.034 0.000 1.201 110 c CA -0.608 55.691 56.329 -0.050 0.000 1.554 110 c CB 1.694 44.176 42.510 -0.047 0.000 2.117 110 c HN 0.971 nan 8.230 nan 0.000 0.480 111 E N -0.132 120.031 120.200 -0.061 0.000 2.449 111 E HA 0.540 4.889 4.350 -0.002 0.000 0.278 111 E C -1.594 174.961 176.600 -0.076 0.000 0.992 111 E CA -0.619 55.763 56.400 -0.030 0.000 0.807 111 E CB 0.923 30.631 29.700 0.014 0.000 1.350 111 E HN 0.556 nan 8.360 nan 0.000 0.462 112 c N 1.656 120.227 118.600 -0.049 0.000 2.499 112 c HA 0.566 5.135 4.570 -0.002 0.000 0.386 112 c C -0.134 173.962 174.090 0.010 0.000 1.293 112 c CA -0.375 55.916 56.329 -0.062 0.000 1.884 112 c CB -0.671 41.794 42.510 -0.074 0.000 2.509 112 c HN 0.449 nan 8.230 nan 0.000 0.566 113 R N 2.734 123.265 120.500 0.051 0.000 2.867 113 R HA 0.534 4.873 4.340 -0.002 0.000 0.268 113 R C -3.001 173.403 176.300 0.173 0.000 1.014 113 R CA -2.386 53.776 56.100 0.104 0.000 0.946 113 R CB 0.641 30.995 30.300 0.090 0.000 1.208 113 R HN 0.290 nan 8.270 nan 0.000 0.477 114 P HA 0.126 nan 4.420 nan 0.000 0.271 114 P C 0.227 177.470 177.300 -0.095 0.000 1.218 114 P CA -0.284 62.825 63.100 0.014 0.000 0.780 114 P CB 0.547 32.251 31.700 0.007 0.000 0.901 115 L N 0.000 121.097 121.223 -0.210 0.000 2.949 115 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 115 L CA 0.000 54.654 54.840 -0.309 0.000 0.813 115 L CB 0.000 41.908 42.059 -0.252 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502