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 2frg_1_P DATA FIRST_RESID 20 DATA SEQUENCE GSLPEVLQAP VGSSILVQcH YRLQDVKAQK VWcRFLPEGc QPLVSSAVDR DATA SEQUENCE RAPAGRRTFL TDLGGGLLQV EMVTLQEEDA GEYGcMVDGA RGPQILHRVS DATA SEQUENCE LNILPP 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 20 G C 0.000 174.910 174.900 0.017 0.000 0.946 20 G CA 0.000 45.118 45.100 0.030 0.000 0.502 21 S N -0.981 114.723 115.700 0.007 0.000 2.458 21 S HA 0.382 4.857 4.470 0.007 0.000 0.223 21 S C 0.935 175.523 174.600 -0.020 0.000 1.019 21 S CA 0.327 58.523 58.200 -0.007 0.000 0.937 21 S CB -0.191 63.005 63.200 -0.008 0.000 0.788 21 S HN 0.398 nan 8.310 nan 0.000 0.511 22 L N 2.244 123.459 121.223 -0.013 0.000 2.322 22 L HA 0.577 4.921 4.340 0.007 0.000 0.269 22 L C -2.113 174.736 176.870 -0.035 0.000 1.012 22 L CA -2.674 52.151 54.840 -0.026 0.000 0.815 22 L CB 1.388 43.440 42.059 -0.011 0.000 1.295 22 L HN 0.076 nan 8.230 nan 0.000 0.438 23 P HA 0.055 nan 4.420 nan 0.000 0.275 23 P C -0.929 176.339 177.300 -0.053 0.000 1.266 23 P CA -0.558 62.485 63.100 -0.094 0.000 0.793 23 P CB 0.529 32.175 31.700 -0.090 0.000 1.074 24 E N -0.142 120.004 120.200 -0.090 0.000 2.415 24 E HA 0.177 4.532 4.350 0.007 0.000 0.263 24 E C -0.977 175.651 176.600 0.047 0.000 0.995 24 E CA -0.312 56.112 56.400 0.040 0.000 0.915 24 E CB 0.318 30.106 29.700 0.148 0.000 0.951 24 E HN 0.082 nan 8.360 nan 0.000 0.449 25 V N 6.901 126.850 119.914 0.059 0.000 2.357 25 V HA 0.344 4.468 4.120 0.007 0.000 0.284 25 V C -0.090 176.042 176.094 0.064 0.000 1.018 25 V CA -0.621 61.710 62.300 0.052 0.000 0.841 25 V CB 0.995 32.839 31.823 0.034 0.000 0.991 25 V HN 0.600 nan 8.190 nan 0.000 0.437 26 L N 4.719 125.986 121.223 0.073 0.000 2.362 26 L HA 0.677 5.021 4.340 0.007 0.000 0.271 26 L C -0.634 176.273 176.870 0.062 0.000 1.002 26 L CA -0.681 54.202 54.840 0.072 0.000 0.818 26 L CB 2.295 44.407 42.059 0.088 0.000 1.298 26 L HN 0.465 nan 8.230 nan 0.000 0.420 27 Q N 2.440 122.271 119.800 0.051 0.000 2.330 27 Q HA 0.778 5.123 4.340 0.007 0.000 0.269 27 Q C -1.114 174.911 176.000 0.041 0.000 1.022 27 Q CA -0.507 55.322 55.803 0.044 0.000 0.796 27 Q CB 2.858 31.616 28.738 0.035 0.000 1.271 27 Q HN 0.728 nan 8.270 nan 0.000 0.450 28 A N 3.737 126.582 122.820 0.042 0.000 2.488 28 A HA 0.791 5.115 4.320 0.007 0.000 0.298 28 A C -2.666 174.938 177.584 0.034 0.000 1.044 28 A CA -1.368 50.691 52.037 0.037 0.000 0.693 28 A CB 1.738 20.761 19.000 0.040 0.000 1.272 28 A HN 0.372 nan 8.150 nan 0.000 0.402 29 P HA 0.320 nan 4.420 nan 0.000 0.276 29 P C 0.027 177.343 177.300 0.027 0.000 1.252 29 P CA -0.177 62.938 63.100 0.025 0.000 0.802 29 P CB 0.672 32.385 31.700 0.021 0.000 1.035 30 V N 1.081 121.011 119.914 0.026 0.000 2.694 30 V HA 0.224 4.349 4.120 0.007 0.000 0.306 30 V C 1.842 177.950 176.094 0.022 0.000 1.054 30 V CA 2.100 64.416 62.300 0.026 0.000 1.161 30 V CB -0.596 31.241 31.823 0.024 0.000 0.916 30 V HN 1.092 nan 8.190 nan 0.000 0.490 31 G N 3.469 112.283 108.800 0.023 0.000 2.195 31 G HA2 -0.239 3.725 3.960 0.007 0.000 0.246 31 G HA3 -0.239 3.725 3.960 0.007 0.000 0.246 31 G C 0.358 175.269 174.900 0.019 0.000 0.984 31 G CA 0.307 45.419 45.100 0.020 0.000 0.633 31 G HN 1.282 nan 8.290 nan 0.000 0.525 32 S N -0.450 115.262 115.700 0.020 0.000 2.669 32 S HA 0.827 5.301 4.470 0.007 0.000 0.270 32 S C 0.143 174.753 174.600 0.017 0.000 1.225 32 S CA 0.516 58.727 58.200 0.017 0.000 0.991 32 S CB 2.105 65.316 63.200 0.019 0.000 0.987 32 S HN 0.850 nan 8.310 nan 0.000 0.552 33 S N 0.407 116.115 115.700 0.013 0.000 2.568 33 S HA 0.756 5.230 4.470 0.007 0.000 0.293 33 S C -0.403 174.199 174.600 0.004 0.000 1.089 33 S CA -0.847 57.358 58.200 0.008 0.000 0.945 33 S CB 0.993 64.196 63.200 0.006 0.000 1.077 33 S HN 0.868 nan 8.310 nan 0.000 0.485 34 I N -0.811 119.757 120.570 -0.005 0.000 2.865 34 I HA 0.682 4.856 4.170 0.007 0.000 0.302 34 I C -1.753 174.347 176.117 -0.028 0.000 1.140 34 I CA -1.179 60.117 61.300 -0.007 0.000 1.021 34 I CB 1.606 39.608 38.000 0.004 0.000 1.233 34 I HN 0.419 nan 8.210 nan 0.000 0.427 35 L N 5.115 126.324 121.223 -0.023 0.000 2.356 35 L HA 0.707 5.051 4.340 0.007 0.000 0.277 35 L C -0.811 176.040 176.870 -0.031 0.000 0.996 35 L CA -0.955 53.860 54.840 -0.042 0.000 0.822 35 L CB 2.053 44.093 42.059 -0.032 0.000 1.256 35 L HN 0.423 nan 8.230 nan 0.000 0.413 36 V N 2.970 122.847 119.914 -0.061 0.000 2.680 36 V HA 0.449 4.573 4.120 0.007 0.000 0.309 36 V C -0.695 175.345 176.094 -0.090 0.000 1.052 36 V CA -0.682 61.601 62.300 -0.028 0.000 0.908 36 V CB 2.229 34.069 31.823 0.028 0.000 1.001 36 V HN 0.720 nan 8.190 nan 0.000 0.431 37 Q N 3.106 122.825 119.800 -0.135 0.000 2.331 37 Q HA 0.562 4.907 4.340 0.007 0.000 0.267 37 Q C -1.165 174.514 176.000 -0.535 0.000 1.006 37 Q CA -0.454 55.182 55.803 -0.278 0.000 0.818 37 Q CB 1.849 30.454 28.738 -0.221 0.000 1.276 37 Q HN 0.618 nan 8.270 nan 0.000 0.450 38 c N 1.763 120.086 118.600 -0.461 0.000 2.399 38 c HA 0.676 5.250 4.570 0.007 0.000 0.348 38 c C -0.335 173.429 174.090 -0.544 0.000 1.183 38 c CA -0.411 55.660 56.329 -0.429 0.000 2.023 38 c CB 0.515 43.014 42.510 -0.018 0.000 2.361 38 c HN 0.882 nan 8.230 nan 0.000 0.521 39 H N -0.055 119.028 119.070 0.021 0.000 2.679 39 H HA 0.597 5.157 4.556 0.006 0.000 0.360 39 H C -0.955 174.410 175.328 0.062 0.000 1.105 39 H CA -0.352 55.677 56.048 -0.033 0.000 1.196 39 H CB 1.244 30.959 29.762 -0.079 0.000 1.636 39 H HN 0.750 nan 8.280 nan 0.000 0.531 40 Y N -1.137 119.240 120.300 0.129 0.000 2.634 40 Y HA 0.629 5.182 4.550 0.006 0.000 0.340 40 Y C -0.467 175.475 175.900 0.071 0.000 1.058 40 Y CA -1.637 56.515 58.100 0.086 0.000 1.081 40 Y CB 1.112 39.609 38.460 0.062 0.000 1.295 40 Y HN 0.378 nan 8.280 nan 0.000 0.487 41 R N 1.431 122.073 120.500 0.237 0.000 2.594 41 R HA 0.247 4.592 4.340 0.007 0.000 0.272 41 R C 0.826 177.224 176.300 0.164 0.000 1.074 41 R CA -0.372 55.803 56.100 0.126 0.000 1.105 41 R CB 0.774 31.145 30.300 0.120 0.000 1.008 41 R HN 0.863 nan 8.270 nan 0.000 0.472 42 L N 2.087 123.345 121.223 0.059 0.000 2.127 42 L HA -0.262 4.082 4.340 0.007 0.000 0.211 42 L C 1.942 178.884 176.870 0.120 0.000 1.089 42 L CA 1.429 56.314 54.840 0.075 0.000 0.757 42 L CB -0.228 41.846 42.059 0.025 0.000 0.899 42 L HN 0.629 nan 8.230 nan 0.000 0.434 43 Q N -0.383 119.477 119.800 0.100 0.000 2.297 43 Q HA -0.177 4.167 4.340 0.007 0.000 0.208 43 Q C 0.806 176.864 176.000 0.097 0.000 0.981 43 Q CA 1.113 56.966 55.803 0.083 0.000 0.876 43 Q CB -0.039 28.737 28.738 0.064 0.000 0.921 43 Q HN 0.389 nan 8.270 nan 0.000 0.446 44 D N -1.368 119.127 120.400 0.157 0.000 2.424 44 D HA 0.071 4.715 4.640 0.007 0.000 0.220 44 D C 0.958 177.291 176.300 0.054 0.000 1.150 44 D CA 0.009 54.072 54.000 0.105 0.000 0.831 44 D CB 0.538 41.406 40.800 0.112 0.000 0.981 44 D HN 0.008 nan 8.370 nan 0.000 0.500 45 V N 0.980 121.000 119.914 0.176 0.000 2.392 45 V HA -0.263 3.861 4.120 0.007 0.000 0.249 45 V C 2.195 178.288 176.094 -0.001 0.000 1.059 45 V CA 1.674 64.067 62.300 0.155 0.000 1.051 45 V CB -0.234 31.698 31.823 0.183 0.000 0.658 45 V HN 0.224 nan 8.190 nan 0.000 0.455 46 K N 0.115 120.517 120.400 0.002 0.000 2.366 46 K HA 0.182 4.506 4.320 0.007 0.000 0.198 46 K C 0.940 177.513 176.600 -0.045 0.000 1.044 46 K CA 0.551 56.829 56.287 -0.015 0.000 0.973 46 K CB -0.055 32.446 32.500 0.002 0.000 0.767 46 K HN 0.480 nan 8.250 nan 0.000 0.475 47 A N 2.556 125.332 122.820 -0.074 0.000 2.407 47 A HA 0.045 4.369 4.320 0.007 0.000 0.248 47 A C 0.134 177.647 177.584 -0.120 0.000 1.082 47 A CA -0.432 51.555 52.037 -0.084 0.000 0.785 47 A CB 0.130 19.079 19.000 -0.085 0.000 1.020 47 A HN 0.310 nan 8.150 nan 0.000 0.489 48 Q N 0.704 120.455 119.800 -0.082 0.000 2.373 48 Q HA 0.504 4.849 4.340 0.007 0.000 0.255 48 Q C -0.945 174.996 176.000 -0.099 0.000 0.980 48 Q CA -0.006 55.748 55.803 -0.082 0.000 0.882 48 Q CB 0.515 29.227 28.738 -0.044 0.000 1.249 48 Q HN 0.485 nan 8.270 nan 0.000 0.438 49 K N 1.224 121.564 120.400 -0.099 0.000 2.295 49 K HA 0.713 5.038 4.320 0.007 0.000 0.239 49 K C -1.302 175.298 176.600 0.000 0.000 0.991 49 K CA -0.723 55.524 56.287 -0.066 0.000 0.845 49 K CB 2.346 34.785 32.500 -0.102 0.000 1.197 49 K HN 0.475 nan 8.250 nan 0.000 0.441 50 V N 0.795 120.734 119.914 0.041 0.000 2.841 50 V HA 0.372 4.497 4.120 0.007 0.000 0.310 50 V C -1.482 174.709 176.094 0.163 0.000 1.090 50 V CA -1.029 61.315 62.300 0.072 0.000 0.930 50 V CB 1.863 33.695 31.823 0.015 0.000 1.014 50 V HN 0.748 nan 8.190 nan 0.000 0.425 51 W N 5.734 127.018 121.300 -0.026 0.000 2.391 51 W HA 0.632 5.295 4.660 0.006 0.000 0.311 51 W C -0.575 175.931 176.519 -0.022 0.000 1.087 51 W CA -0.497 56.840 57.345 -0.013 0.000 1.209 51 W CB 1.613 31.065 29.460 -0.014 0.000 1.273 51 W HN 0.888 nan 8.180 nan 0.000 0.482 52 c N 4.786 123.089 118.600 -0.495 0.000 2.889 52 c HA 0.757 5.331 4.570 0.007 0.000 0.307 52 c C -0.565 173.115 174.090 -0.683 0.000 1.251 52 c CA -1.149 54.890 56.329 -0.485 0.000 1.593 52 c CB 1.976 44.232 42.510 -0.422 0.000 2.104 52 c HN 0.831 nan 8.230 nan 0.000 0.476 53 R N 0.891 121.082 120.500 -0.516 0.000 2.387 53 R HA 0.594 4.938 4.340 0.007 0.000 0.314 53 R C -1.400 174.587 176.300 -0.521 0.000 0.958 53 R CA -0.535 55.206 56.100 -0.598 0.000 0.846 53 R CB 0.685 30.732 30.300 -0.422 0.000 1.147 53 R HN 0.749 nan 8.270 nan 0.000 0.447 54 F N 5.564 125.279 119.950 -0.392 0.000 2.502 54 F HA 0.190 4.721 4.527 0.006 0.000 0.371 54 F C 0.236 175.904 175.800 -0.221 0.000 1.083 54 F CA 0.199 58.045 58.000 -0.256 0.000 1.174 54 F CB 0.462 39.328 39.000 -0.224 0.000 1.096 54 F HN 0.220 nan 8.300 nan 0.000 0.545 55 L N 4.959 126.185 121.223 0.006 0.000 2.257 55 L HA 0.411 4.755 4.340 0.007 0.000 0.257 55 L C -1.495 175.376 176.870 0.003 0.000 1.033 55 L CA -2.011 52.813 54.840 -0.026 0.000 0.835 55 L CB 1.643 43.666 42.059 -0.060 0.000 1.398 55 L HN 0.243 nan 8.230 nan 0.000 0.429 56 P HA -0.189 nan 4.420 nan 0.000 0.217 56 P C 0.993 178.291 177.300 -0.003 0.000 1.148 56 P CA 0.965 64.060 63.100 -0.009 0.000 0.828 56 P CB 0.353 32.044 31.700 -0.015 0.000 0.783 57 E N -0.446 119.749 120.200 -0.007 0.000 2.216 57 E HA 0.155 4.510 4.350 0.007 0.000 0.192 57 E C 0.923 177.524 176.600 0.002 0.000 0.988 57 E CA 0.931 57.327 56.400 -0.007 0.000 0.834 57 E CB -0.213 29.477 29.700 -0.016 0.000 0.772 57 E HN 0.188 nan 8.360 nan 0.000 0.479 58 G N -1.837 106.970 108.800 0.011 0.000 2.341 58 G HA2 -0.029 3.936 3.960 0.007 0.000 0.293 58 G HA3 -0.029 3.936 3.960 0.007 0.000 0.293 58 G C -1.383 173.493 174.900 -0.039 0.000 1.298 58 G CA -0.441 44.673 45.100 0.023 0.000 0.868 58 G HN 0.025 nan 8.290 nan 0.000 0.540 59 c N 0.884 119.397 118.600 -0.146 0.000 2.383 59 c HA 0.604 5.178 4.570 0.007 0.000 0.350 59 c C 0.863 174.765 174.090 -0.314 0.000 1.173 59 c CA -0.240 55.803 56.329 -0.476 0.000 1.645 59 c CB -0.898 41.095 42.510 -0.861 0.000 2.221 59 c HN 0.721 nan 8.230 nan 0.000 0.528 60 Q N 7.309 126.951 119.800 -0.265 0.000 2.296 60 Q HA 0.307 4.651 4.340 0.007 0.000 0.263 60 Q C -2.313 173.587 176.000 -0.167 0.000 1.026 60 Q CA -0.889 54.813 55.803 -0.169 0.000 0.912 60 Q CB 0.739 29.400 28.738 -0.129 0.000 1.198 60 Q HN 0.490 nan 8.270 nan 0.000 0.407 61 P HA -0.030 nan 4.420 nan 0.000 0.267 61 P C -0.494 176.785 177.300 -0.035 0.000 1.205 61 P CA 0.399 63.451 63.100 -0.079 0.000 0.765 61 P CB 0.697 32.367 31.700 -0.050 0.000 0.828 62 L N 2.607 123.837 121.223 0.011 0.000 2.467 62 L HA 0.314 4.658 4.340 0.007 0.000 0.213 62 L C 0.748 177.666 176.870 0.080 0.000 1.053 62 L CA 0.329 55.209 54.840 0.068 0.000 0.847 62 L CB 0.343 42.500 42.059 0.162 0.000 1.075 62 L HN 0.199 nan 8.230 nan 0.000 0.479 63 V N -0.540 119.438 119.914 0.106 0.000 3.098 63 V HA 0.431 4.555 4.120 0.007 0.000 0.294 63 V C -1.142 174.995 176.094 0.073 0.000 1.351 63 V CA -0.559 61.785 62.300 0.073 0.000 0.999 63 V CB 2.550 34.408 31.823 0.058 0.000 1.104 63 V HN 0.255 nan 8.190 nan 0.000 0.438 64 S N 3.399 119.123 115.700 0.039 0.000 2.681 64 S HA 0.854 5.328 4.470 0.007 0.000 0.299 64 S C -0.101 174.510 174.600 0.018 0.000 1.113 64 S CA -0.006 58.210 58.200 0.026 0.000 1.013 64 S CB 1.749 64.953 63.200 0.007 0.000 1.076 64 S HN 1.706 nan 8.310 nan 0.000 0.534 65 S N 0.296 115.999 115.700 0.003 0.000 2.687 65 S HA 0.852 5.327 4.470 0.007 0.000 0.283 65 S C -0.323 174.269 174.600 -0.012 0.000 1.170 65 S CA -0.584 57.613 58.200 -0.004 0.000 1.008 65 S CB 0.972 64.159 63.200 -0.020 0.000 1.026 65 S HN 1.677 nan 8.310 nan 0.000 0.541 66 A N 1.283 124.100 122.820 -0.004 0.000 2.488 66 A HA 0.628 4.953 4.320 0.007 0.000 0.298 66 A C -0.623 176.963 177.584 0.004 0.000 1.044 66 A CA -0.819 51.216 52.037 -0.004 0.000 0.693 66 A CB 1.301 20.302 19.000 0.002 0.000 1.272 66 A HN 0.933 nan 8.150 nan 0.000 0.402 67 V N 2.701 122.619 119.914 0.006 0.000 2.540 67 V HA 0.152 4.277 4.120 0.007 0.000 0.297 67 V C 1.040 177.146 176.094 0.019 0.000 1.024 67 V CA 1.803 64.117 62.300 0.022 0.000 1.105 67 V CB 0.395 32.235 31.823 0.029 0.000 0.938 67 V HN 1.153 nan 8.190 nan 0.000 0.482 68 D N 2.109 122.523 120.400 0.023 0.000 2.946 68 D HA -0.143 4.501 4.640 0.007 0.000 0.202 68 D C 0.374 176.677 176.300 0.006 0.000 1.068 68 D CA 1.069 55.078 54.000 0.014 0.000 1.011 68 D CB -0.193 40.613 40.800 0.010 0.000 1.105 68 D HN 0.561 nan 8.370 nan 0.000 0.425 69 R N 0.679 121.185 120.500 0.010 0.000 2.407 69 R HA 0.425 4.769 4.340 0.007 0.000 0.303 69 R C 0.398 176.707 176.300 0.015 0.000 0.981 69 R CA -0.606 55.499 56.100 0.009 0.000 0.905 69 R CB 0.909 31.217 30.300 0.013 0.000 1.099 69 R HN 0.140 nan 8.270 nan 0.000 0.459 70 R N 1.630 122.137 120.500 0.012 0.000 2.220 70 R HA 0.332 4.676 4.340 0.007 0.000 0.340 70 R C -0.815 175.543 176.300 0.097 0.000 1.076 70 R CA -0.098 56.022 56.100 0.033 0.000 0.920 70 R CB 0.467 30.747 30.300 -0.033 0.000 1.062 70 R HN 0.700 nan 8.270 nan 0.000 0.469 71 A N 6.860 129.742 122.820 0.103 0.000 2.252 71 A HA 0.466 4.790 4.320 0.007 0.000 0.309 71 A C -2.386 175.260 177.584 0.103 0.000 1.285 71 A CA -1.855 50.236 52.037 0.089 0.000 0.900 71 A CB 0.800 19.826 19.000 0.042 0.000 1.157 71 A HN 0.536 nan 8.150 nan 0.000 0.536 72 P HA 0.476 nan 4.420 nan 0.000 0.284 72 P C -0.554 176.654 177.300 -0.153 0.000 1.253 72 P CA -0.095 62.946 63.100 -0.098 0.000 0.800 72 P CB 1.563 33.266 31.700 0.006 0.000 0.961 73 A N 2.607 125.258 122.820 -0.282 0.000 2.350 73 A HA 0.758 5.083 4.320 0.007 0.000 0.324 73 A C 0.807 178.271 177.584 -0.200 0.000 1.118 73 A CA 0.079 52.029 52.037 -0.144 0.000 0.783 73 A CB 0.410 19.398 19.000 -0.020 0.000 1.236 73 A HN 0.757 nan 8.150 nan 0.000 0.457 74 G N 1.819 110.560 108.800 -0.098 0.000 2.614 74 G HA2 -0.323 3.641 3.960 0.007 0.000 0.303 74 G HA3 -0.323 3.641 3.960 0.007 0.000 0.303 74 G C 0.644 175.466 174.900 -0.130 0.000 1.270 74 G CA 1.128 46.178 45.100 -0.083 0.000 0.988 74 G HN 0.965 nan 8.290 nan 0.000 0.551 75 R N -0.478 119.952 120.500 -0.118 0.000 2.344 75 R HA 0.360 4.705 4.340 0.007 0.000 0.209 75 R C 2.100 178.334 176.300 -0.110 0.000 0.886 75 R CA 0.473 56.525 56.100 -0.080 0.000 1.040 75 R CB 0.624 30.916 30.300 -0.013 0.000 1.114 75 R HN 0.395 nan 8.270 nan 0.000 0.547 76 R N -0.582 119.793 120.500 -0.207 0.000 2.541 76 R HA 0.226 4.570 4.340 0.007 0.000 0.332 76 R C -0.570 175.561 176.300 -0.283 0.000 0.951 76 R CA 0.129 56.154 56.100 -0.126 0.000 1.136 76 R CB 1.747 32.032 30.300 -0.025 0.000 1.449 76 R HN -0.086 nan 8.270 nan 0.000 0.531 77 T N 0.458 114.622 114.554 -0.650 0.000 2.863 77 T HA 0.583 4.937 4.350 0.007 0.000 0.285 77 T C -1.085 172.975 174.700 -1.066 0.000 1.009 77 T CA -0.242 61.492 62.100 -0.612 0.000 0.989 77 T CB 1.417 70.057 68.868 -0.380 0.000 1.004 77 T HN -0.108 nan 8.240 nan 0.000 0.455 78 F N 1.894 121.696 119.950 -0.246 0.000 2.581 78 F HA 0.649 5.180 4.527 0.007 0.000 0.311 78 F C -0.766 174.875 175.800 -0.265 0.000 1.113 78 F CA -1.122 56.761 58.000 -0.195 0.000 0.935 78 F CB 1.649 40.568 39.000 -0.135 0.000 1.232 78 F HN 0.291 nan 8.300 nan 0.000 0.445 79 L N 2.649 123.848 121.223 -0.041 0.000 2.319 79 L HA 0.736 5.081 4.340 0.007 0.000 0.281 79 L C -0.768 176.098 176.870 -0.007 0.000 1.005 79 L CA 0.084 54.875 54.840 -0.082 0.000 0.828 79 L CB 1.563 43.582 42.059 -0.067 0.000 1.227 79 L HN 0.624 nan 8.230 nan 0.000 0.415 80 T N 3.017 117.562 114.554 -0.015 0.000 2.833 80 T HA 0.251 4.605 4.350 0.007 0.000 0.297 80 T C -0.999 173.715 174.700 0.024 0.000 1.015 80 T CA -0.409 61.694 62.100 0.006 0.000 0.963 80 T CB 0.920 69.785 68.868 -0.006 0.000 0.955 80 T HN 0.488 nan 8.240 nan 0.000 0.449 81 D N 3.632 124.056 120.400 0.040 0.000 2.336 81 D HA 0.106 4.751 4.640 0.007 0.000 0.249 81 D C 0.855 177.207 176.300 0.087 0.000 1.213 81 D CA -0.733 53.321 54.000 0.090 0.000 0.870 81 D CB 0.647 41.478 40.800 0.053 0.000 1.076 81 D HN 0.215 nan 8.370 nan 0.000 0.483 82 L N 3.194 124.475 121.223 0.096 0.000 2.552 82 L HA 0.209 4.553 4.340 0.007 0.000 0.227 82 L C 1.457 178.373 176.870 0.078 0.000 1.146 82 L CA 1.015 55.892 54.840 0.062 0.000 0.858 82 L CB -1.703 40.377 42.059 0.035 0.000 0.969 82 L HN 0.760 nan 8.230 nan 0.000 0.451 83 G N -1.108 107.779 108.800 0.145 0.000 2.756 83 G HA2 0.065 4.030 3.960 0.007 0.000 0.678 83 G HA3 0.065 4.030 3.960 0.007 0.000 0.678 83 G C 0.714 175.670 174.900 0.094 0.000 1.349 83 G CA -0.385 44.807 45.100 0.155 0.000 0.847 83 G HN 0.633 nan 8.290 nan 0.000 0.548 84 G N -1.328 107.509 108.800 0.062 0.000 2.180 84 G HA2 0.320 4.284 3.960 0.007 0.000 0.263 84 G HA3 0.320 4.284 3.960 0.007 0.000 0.263 84 G C 1.882 176.658 174.900 -0.206 0.000 0.989 84 G CA 1.248 46.326 45.100 -0.038 0.000 0.692 84 G HN 3.154 nan 8.290 nan 0.000 0.526 85 G N -2.246 106.229 108.800 -0.542 0.000 2.195 85 G HA2 0.039 4.004 3.960 0.007 0.000 0.224 85 G HA3 0.039 4.004 3.960 0.007 0.000 0.224 85 G C 0.286 174.710 174.900 -0.794 0.000 0.990 85 G CA 0.406 44.799 45.100 -1.178 0.000 0.639 85 G HN 1.759 nan 8.290 nan 0.000 0.514 86 L N 1.221 122.274 121.223 -0.283 0.000 2.264 86 L HA 0.867 5.211 4.340 0.007 0.000 0.289 86 L C -0.354 176.582 176.870 0.109 0.000 1.044 86 L CA -1.223 53.592 54.840 -0.042 0.000 0.807 86 L CB 1.363 43.423 42.059 0.002 0.000 1.192 86 L HN 0.157 nan 8.230 nan 0.000 0.425 87 L N 4.780 126.055 121.223 0.087 0.000 2.301 87 L HA 0.491 4.835 4.340 0.007 0.000 0.278 87 L C -0.482 176.371 176.870 -0.029 0.000 1.022 87 L CA -0.207 54.692 54.840 0.098 0.000 0.854 87 L CB 1.099 43.261 42.059 0.171 0.000 1.226 87 L HN 0.750 nan 8.230 nan 0.000 0.429 88 Q N 2.952 122.732 119.800 -0.034 0.000 2.288 88 Q HA 0.536 4.880 4.340 0.007 0.000 0.258 88 Q C -1.361 174.565 176.000 -0.124 0.000 0.957 88 Q CA -0.047 55.710 55.803 -0.077 0.000 0.919 88 Q CB 1.306 30.012 28.738 -0.053 0.000 1.185 88 Q HN 0.498 nan 8.270 nan 0.000 0.408 89 V N 4.440 124.240 119.914 -0.190 0.000 2.513 89 V HA 0.477 4.602 4.120 0.007 0.000 0.299 89 V C -0.582 175.360 176.094 -0.252 0.000 1.035 89 V CA -0.723 61.371 62.300 -0.344 0.000 0.889 89 V CB 1.889 33.344 31.823 -0.613 0.000 0.988 89 V HN 0.841 nan 8.190 nan 0.000 0.440 90 E N 4.570 124.638 120.200 -0.221 0.000 2.210 90 E HA 0.658 5.012 4.350 0.007 0.000 0.266 90 E C -1.217 175.309 176.600 -0.123 0.000 0.883 90 E CA -0.555 55.786 56.400 -0.098 0.000 0.761 90 E CB 2.431 32.151 29.700 0.033 0.000 1.156 90 E HN 0.564 nan 8.360 nan 0.000 0.412 91 M N 2.991 122.528 119.600 -0.105 0.000 2.197 91 M HA 0.345 4.830 4.480 0.007 0.000 0.301 91 M C -0.788 175.506 176.300 -0.011 0.000 0.987 91 M CA -1.119 54.129 55.300 -0.087 0.000 0.921 91 M CB 1.901 34.424 32.600 -0.129 0.000 1.569 91 M HN 0.372 nan 8.290 nan 0.000 0.431 92 V N 0.434 120.369 119.914 0.035 0.000 2.667 92 V HA 0.731 4.856 4.120 0.007 0.000 0.308 92 V C 0.451 176.570 176.094 0.041 0.000 1.048 92 V CA -0.366 61.966 62.300 0.053 0.000 0.928 92 V CB 1.405 33.290 31.823 0.103 0.000 1.004 92 V HN 1.035 nan 8.190 nan 0.000 0.444 93 T N 1.612 116.185 114.554 0.031 0.000 3.433 93 T HA -0.222 4.133 4.350 0.007 0.000 0.412 93 T C -0.224 174.492 174.700 0.027 0.000 0.768 93 T CA 0.983 63.099 62.100 0.028 0.000 2.077 93 T CB -2.463 66.423 68.868 0.030 0.000 1.700 93 T HN 1.072 nan 8.240 nan 0.000 0.666 94 L N 1.103 122.342 121.223 0.026 0.000 2.485 94 L HA 0.237 4.581 4.340 0.007 0.000 0.275 94 L C 1.278 178.168 176.870 0.034 0.000 1.207 94 L CA 0.217 55.075 54.840 0.030 0.000 0.855 94 L CB 0.295 42.375 42.059 0.034 0.000 1.114 94 L HN 0.603 nan 8.230 nan 0.000 0.485 95 Q N 1.284 121.108 119.800 0.040 0.000 2.297 95 Q HA 0.171 4.515 4.340 0.007 0.000 0.268 95 Q C 0.421 176.450 176.000 0.048 0.000 1.045 95 Q CA -0.725 55.101 55.803 0.039 0.000 0.861 95 Q CB 2.109 30.868 28.738 0.035 0.000 1.344 95 Q HN 0.526 nan 8.270 nan 0.000 0.452 96 E N 1.201 121.426 120.200 0.041 0.000 2.097 96 E HA -0.254 4.100 4.350 0.007 0.000 0.196 96 E C 1.395 178.025 176.600 0.051 0.000 1.000 96 E CA 1.637 58.062 56.400 0.042 0.000 0.804 96 E CB 0.288 30.007 29.700 0.032 0.000 0.740 96 E HN 0.606 nan 8.360 nan 0.000 0.454 97 E N 0.308 120.538 120.200 0.051 0.000 2.478 97 E HA -0.180 4.174 4.350 0.007 0.000 0.198 97 E C 0.691 177.343 176.600 0.087 0.000 1.046 97 E CA 0.788 57.221 56.400 0.055 0.000 0.870 97 E CB 0.017 29.743 29.700 0.043 0.000 0.818 97 E HN 0.287 nan 8.360 nan 0.000 0.527 98 D N 1.781 122.247 120.400 0.110 0.000 2.317 98 D HA 0.057 4.701 4.640 0.007 0.000 0.211 98 D C 0.604 177.049 176.300 0.242 0.000 0.966 98 D CA 0.696 54.808 54.000 0.186 0.000 0.876 98 D CB -0.077 40.808 40.800 0.141 0.000 0.927 98 D HN 0.281 nan 8.370 nan 0.000 0.519 99 A N 0.387 123.298 122.820 0.152 0.000 2.540 99 A HA 0.480 4.805 4.320 0.007 0.000 0.239 99 A C 1.027 178.677 177.584 0.110 0.000 1.061 99 A CA 0.945 53.065 52.037 0.138 0.000 0.758 99 A CB 0.150 19.197 19.000 0.078 0.000 0.991 99 A HN 0.303 nan 8.150 nan 0.000 0.502 100 G N 0.636 109.501 108.800 0.107 0.000 2.352 100 G HA2 0.398 4.363 3.960 0.007 0.000 0.283 100 G HA3 0.398 4.363 3.960 0.007 0.000 0.283 100 G C -1.182 173.693 174.900 -0.041 0.000 1.308 100 G CA -0.185 44.889 45.100 -0.043 0.000 0.892 100 G HN 0.947 nan 8.290 nan 0.000 0.504 101 E N -0.855 119.230 120.200 -0.192 0.000 2.212 101 E HA 0.719 5.073 4.350 0.007 0.000 0.268 101 E C -1.447 175.022 176.600 -0.218 0.000 0.902 101 E CA -0.758 55.612 56.400 -0.050 0.000 0.779 101 E CB 1.625 31.311 29.700 -0.023 0.000 1.172 101 E HN 0.455 nan 8.360 nan 0.000 0.409 102 Y N 0.368 120.681 120.300 0.021 0.000 2.605 102 Y HA 0.690 5.244 4.550 0.006 0.000 0.343 102 Y C 0.464 176.157 175.900 -0.345 0.000 1.036 102 Y CA -0.805 57.038 58.100 -0.427 0.000 1.065 102 Y CB 2.578 40.482 38.460 -0.926 0.000 1.288 102 Y HN 0.589 nan 8.280 nan 0.000 0.481 103 G N -0.116 108.361 108.800 -0.537 0.000 2.563 103 G HA2 0.529 4.494 3.960 0.007 0.000 0.302 103 G HA3 0.529 4.494 3.960 0.007 0.000 0.302 103 G C -1.848 172.951 174.900 -0.169 0.000 1.301 103 G CA -0.636 44.322 45.100 -0.237 0.000 0.965 103 G HN 0.723 nan 8.290 nan 0.000 0.480 104 c N 1.643 120.326 118.600 0.139 0.000 2.319 104 c HA 0.751 5.325 4.570 0.007 0.000 0.335 104 c C 0.389 174.557 174.090 0.131 0.000 1.274 104 c CA -0.403 56.065 56.329 0.232 0.000 1.806 104 c CB -0.405 42.297 42.510 0.320 0.000 2.329 104 c HN 0.607 nan 8.230 nan 0.000 0.524 105 M N 2.878 122.529 119.600 0.085 0.000 2.591 105 M HA 0.527 5.011 4.480 0.007 0.000 0.306 105 M C -0.691 175.634 176.300 0.041 0.000 1.190 105 M CA -0.631 54.699 55.300 0.051 0.000 0.889 105 M CB 1.990 34.590 32.600 -0.000 0.000 1.728 105 M HN 0.397 nan 8.290 nan 0.000 0.458 106 V N 1.317 121.253 119.914 0.035 0.000 2.483 106 V HA 0.413 4.538 4.120 0.007 0.000 0.295 106 V C -1.341 174.749 176.094 -0.007 0.000 1.035 106 V CA 0.026 62.324 62.300 -0.003 0.000 0.896 106 V CB 1.749 33.580 31.823 0.013 0.000 0.986 106 V HN 0.912 nan 8.190 nan 0.000 0.447 107 D N 4.345 124.729 120.400 -0.027 0.000 2.739 107 D HA 0.495 5.139 4.640 0.007 0.000 0.335 107 D C 0.215 176.502 176.300 -0.022 0.000 1.216 107 D CA 0.367 54.356 54.000 -0.019 0.000 0.808 107 D CB 0.439 41.226 40.800 -0.021 0.000 1.121 107 D HN 0.730 nan 8.370 nan 0.000 0.499 108 G N -0.607 108.182 108.800 -0.017 0.000 2.671 108 G HA2 0.515 4.480 3.960 0.007 0.000 0.275 108 G HA3 0.515 4.480 3.960 0.007 0.000 0.275 108 G C 0.955 175.853 174.900 -0.004 0.000 1.368 108 G CA -0.133 44.959 45.100 -0.014 0.000 1.044 108 G HN 0.213 nan 8.290 nan 0.000 0.543 109 A N -0.885 121.934 122.820 -0.000 0.000 2.067 109 A HA 0.054 4.379 4.320 0.007 0.000 0.219 109 A C 2.103 179.691 177.584 0.007 0.000 1.158 109 A CA 0.830 52.869 52.037 0.003 0.000 0.661 109 A CB -0.186 18.816 19.000 0.004 0.000 0.801 109 A HN 0.483 nan 8.150 nan 0.000 0.452 110 R N -0.597 119.910 120.500 0.011 0.000 2.356 110 R HA 0.320 4.664 4.340 0.007 0.000 0.234 110 R C 0.536 176.844 176.300 0.014 0.000 0.929 110 R CA 0.465 56.574 56.100 0.014 0.000 1.084 110 R CB -0.182 30.129 30.300 0.019 0.000 1.105 110 R HN 0.585 nan 8.270 nan 0.000 0.515 111 G N 2.226 111.032 108.800 0.011 0.000 2.629 111 G HA2 -0.145 3.819 3.960 0.007 0.000 0.686 111 G HA3 -0.145 3.819 3.960 0.007 0.000 0.686 111 G C -2.952 171.956 174.900 0.014 0.000 1.232 111 G CA -1.216 43.890 45.100 0.011 0.000 0.803 111 G HN -0.035 nan 8.290 nan 0.000 0.638 112 P HA 0.437 nan 4.420 nan 0.000 0.278 112 P C -0.633 176.683 177.300 0.026 0.000 1.238 112 P CA -0.029 63.080 63.100 0.013 0.000 0.794 112 P CB 1.304 33.008 31.700 0.005 0.000 0.955 113 Q N 0.980 120.801 119.800 0.035 0.000 2.389 113 Q HA 0.494 4.839 4.340 0.007 0.000 0.277 113 Q C -0.611 175.429 176.000 0.065 0.000 1.082 113 Q CA -0.959 54.876 55.803 0.053 0.000 0.810 113 Q CB 2.399 31.175 28.738 0.063 0.000 1.374 113 Q HN 0.392 nan 8.270 nan 0.000 0.422 114 I N 3.676 124.294 120.570 0.080 0.000 2.337 114 I HA 0.029 4.203 4.170 0.007 0.000 0.291 114 I C 1.074 177.270 176.117 0.132 0.000 1.046 114 I CA 0.360 61.724 61.300 0.106 0.000 1.324 114 I CB 0.693 38.773 38.000 0.135 0.000 1.409 114 I HN 0.706 nan 8.210 nan 0.000 0.494 115 L N 5.770 127.089 121.223 0.159 0.000 2.131 115 L HA -0.012 4.332 4.340 0.007 0.000 0.206 115 L C 0.406 177.442 176.870 0.277 0.000 1.087 115 L CA 0.874 55.834 54.840 0.199 0.000 0.767 115 L CB -0.252 41.931 42.059 0.208 0.000 0.917 115 L HN 0.637 nan 8.230 nan 0.000 0.441 116 H N -1.108 118.045 119.070 0.138 0.000 3.121 116 H HA 0.450 5.010 4.556 0.006 0.000 0.337 116 H C -1.158 174.272 175.328 0.171 0.000 1.198 116 H CA -0.927 55.209 56.048 0.147 0.000 1.274 116 H CB 1.203 31.055 29.762 0.150 0.000 1.954 116 H HN -0.129 nan 8.280 nan 0.000 0.531 117 R N 2.592 122.938 120.500 -0.257 0.000 2.711 117 R HA 0.721 5.065 4.340 0.007 0.000 0.284 117 R C -1.226 174.925 176.300 -0.247 0.000 0.968 117 R CA -1.293 54.748 56.100 -0.098 0.000 0.924 117 R CB 2.496 32.770 30.300 -0.044 0.000 1.162 117 R HN 0.235 nan 8.270 nan 0.000 0.465 118 V N 1.319 121.248 119.914 0.025 0.000 2.482 118 V HA 0.200 4.325 4.120 0.007 0.000 0.295 118 V C -0.447 175.752 176.094 0.174 0.000 1.026 118 V CA -0.662 61.710 62.300 0.120 0.000 0.856 118 V CB 1.745 33.764 31.823 0.327 0.000 1.001 118 V HN 0.784 nan 8.190 nan 0.000 0.424 119 S N 5.508 121.271 115.700 0.105 0.000 2.422 119 S HA 0.625 5.100 4.470 0.007 0.000 0.298 119 S C -0.799 173.884 174.600 0.138 0.000 1.118 119 S CA -0.414 57.847 58.200 0.101 0.000 1.083 119 S CB 0.570 63.790 63.200 0.033 0.000 0.971 119 S HN 0.600 nan 8.310 nan 0.000 0.478 120 L N 6.614 127.952 121.223 0.193 0.000 2.280 120 L HA 0.578 4.922 4.340 0.007 0.000 0.287 120 L C -0.942 176.008 176.870 0.133 0.000 1.023 120 L CA -0.161 54.788 54.840 0.182 0.000 0.819 120 L CB 1.089 43.306 42.059 0.262 0.000 1.212 120 L HN 0.620 nan 8.230 nan 0.000 0.420 121 N N 6.797 125.552 118.700 0.092 0.000 2.417 121 N HA 0.386 5.131 4.740 0.007 0.000 0.274 121 N C -0.991 174.555 175.510 0.061 0.000 0.987 121 N CA -0.548 52.541 53.050 0.066 0.000 0.912 121 N CB 2.265 40.782 38.487 0.048 0.000 1.177 121 N HN 0.434 nan 8.380 nan 0.000 0.490 122 I N 3.213 123.817 120.570 0.057 0.000 2.325 122 I HA 0.263 4.438 4.170 0.007 0.000 0.291 122 I C 0.739 176.878 176.117 0.037 0.000 1.019 122 I CA -0.511 60.818 61.300 0.049 0.000 1.302 122 I CB 0.662 38.693 38.000 0.052 0.000 1.401 122 I HN 0.280 nan 8.210 nan 0.000 0.485 123 L N 8.469 129.711 121.223 0.032 0.000 2.456 123 L HA 0.209 4.554 4.340 0.007 0.000 0.272 123 L C -1.580 175.304 176.870 0.022 0.000 1.189 123 L CA -1.391 53.464 54.840 0.026 0.000 0.846 123 L CB -0.083 41.990 42.059 0.024 0.000 1.111 123 L HN 0.409 nan 8.230 nan 0.000 0.475 124 P HA 0.149 nan 4.420 nan 0.000 0.271 124 P C -2.307 175.002 177.300 0.015 0.000 1.233 124 P CA -0.892 62.218 63.100 0.016 0.000 0.789 124 P CB -0.617 31.091 31.700 0.014 0.000 0.951 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.108 63.100 0.013 0.000 0.800 125 P CB 0.000 31.707 31.700 0.012 0.000 0.726