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 1yze_1_C DATA FIRST_RESID 67 DATA SEQUENCE SEATFQFTXX XXXXXXXXVL SPPCFVRNLP WKIMVMXXXX XXXXXXXXVG DATA SEQUENCE FFLQCNAESD STSWSCHAQA VLKIINXXXX XXXFSRRISH LFFHKENDWG DATA SEQUENCE FSNFMAWSEV XXXXXXXXXX XKVTFEVFVQ ADAPHGVA 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.560 174.600 -0.067 0.000 1.055 67 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 67 S CB 0.000 63.203 63.200 0.005 0.000 0.593 68 E N 0.256 120.417 120.200 -0.065 0.000 2.401 68 E HA 0.717 5.067 4.350 -0.000 0.000 0.283 68 E C -1.177 175.421 176.600 -0.005 0.000 1.053 68 E CA -0.881 55.459 56.400 -0.100 0.000 0.842 68 E CB 0.951 30.648 29.700 -0.004 0.000 1.222 68 E HN 1.045 nan 8.360 nan 0.000 0.429 69 A N 1.262 124.082 122.820 0.001 0.000 2.605 69 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 69 A C -1.166 176.583 177.584 0.275 0.000 1.062 69 A CA -0.673 51.435 52.037 0.118 0.000 0.682 69 A CB 2.146 21.153 19.000 0.011 0.000 1.278 69 A HN 0.465 nan 8.150 nan 0.000 0.410 70 T N 1.947 116.698 114.554 0.329 0.000 2.797 70 T HA 0.710 5.060 4.350 -0.000 0.000 0.279 70 T C -0.759 174.171 174.700 0.384 0.000 0.991 70 T CA -0.040 62.285 62.100 0.375 0.000 0.979 70 T CB 0.378 69.384 68.868 0.230 0.000 0.943 70 T HN 1.121 nan 8.240 nan 0.000 0.444 71 F N 0.407 120.428 119.950 0.119 0.000 2.613 71 F HA 0.785 5.312 4.527 0.000 0.000 0.314 71 F C -0.738 175.151 175.800 0.148 0.000 1.075 71 F CA -1.335 56.732 58.000 0.112 0.000 0.945 71 F CB 1.407 40.461 39.000 0.089 0.000 1.310 71 F HN 0.371 nan 8.300 nan 0.000 0.467 72 Q N 1.379 121.309 119.800 0.215 0.000 2.359 72 Q HA 0.682 5.022 4.340 -0.000 0.000 0.275 72 Q C -2.115 174.055 176.000 0.284 0.000 1.082 72 Q CA -0.999 54.886 55.803 0.135 0.000 0.849 72 Q CB 3.220 32.030 28.738 0.120 0.000 1.377 72 Q HN 0.705 nan 8.270 nan 0.000 0.452 73 F N 0.397 120.369 119.950 0.038 0.000 2.749 73 F HA 0.347 4.874 4.527 -0.000 0.000 0.339 73 F C -1.296 174.545 175.800 0.067 0.000 1.211 73 F CA -0.263 57.772 58.000 0.058 0.000 1.099 73 F CB 1.231 40.253 39.000 0.036 0.000 1.359 73 F HN 0.423 nan 8.300 nan 0.000 0.549 86 L N 3.002 124.318 121.223 0.156 0.000 2.346 86 L HA 0.857 5.197 4.340 -0.000 0.000 0.274 86 L C 0.336 176.986 176.870 -0.366 0.000 1.007 86 L CA 0.670 55.507 54.840 -0.005 0.000 0.818 86 L CB 2.051 44.091 42.059 -0.031 0.000 1.284 86 L HN 0.743 nan 8.230 nan 0.000 0.424 87 S N 3.843 119.129 115.700 -0.690 0.000 2.646 87 S HA 0.691 5.161 4.470 -0.000 0.000 0.276 87 S C -2.482 171.838 174.600 -0.467 0.000 1.222 87 S CA -1.121 56.329 58.200 -1.251 0.000 1.014 87 S CB 1.338 63.975 63.200 -0.938 0.000 0.991 87 S HN 0.425 nan 8.310 nan 0.000 0.533 88 P HA 0.305 nan 4.420 nan 0.000 0.275 88 P C -2.664 174.556 177.300 -0.134 0.000 1.270 88 P CA -1.381 61.629 63.100 -0.150 0.000 0.791 88 P CB -0.936 30.724 31.700 -0.068 0.000 1.089 89 P HA 0.094 nan 4.420 nan 0.000 0.285 89 P C -0.730 176.396 177.300 -0.291 0.000 1.259 89 P CA -0.148 62.785 63.100 -0.279 0.000 0.794 89 P CB 0.665 32.112 31.700 -0.422 0.000 0.940 90 C N 6.068 125.039 119.300 -0.548 0.000 2.239 90 C HA 0.500 4.960 4.460 -0.000 0.000 0.323 90 C C -0.247 174.570 174.990 -0.289 0.000 1.205 90 C CA -0.742 57.949 59.018 -0.545 0.000 1.584 90 C CB -2.123 24.780 27.740 -1.394 0.000 2.201 90 C HN 0.399 nan 8.230 nan 0.000 0.475 91 F N 5.205 125.092 119.950 -0.105 0.000 2.472 91 F HA 0.506 5.033 4.527 0.000 0.000 0.364 91 F C 0.497 176.304 175.800 0.011 0.000 1.090 91 F CA 0.253 58.262 58.000 0.015 0.000 1.188 91 F CB 0.946 39.928 39.000 -0.030 0.000 1.105 91 F HN 0.292 nan 8.300 nan 0.000 0.536 92 V N 4.541 124.593 119.914 0.230 0.000 2.760 92 V HA 0.451 4.571 4.120 -0.000 0.000 0.309 92 V C -0.029 176.215 176.094 0.250 0.000 1.077 92 V CA -1.349 60.993 62.300 0.071 0.000 0.910 92 V CB 1.945 33.563 31.823 -0.342 0.000 1.008 92 V HN 0.669 nan 8.190 nan 0.000 0.424 93 R N 2.983 123.567 120.500 0.140 0.000 3.758 93 R HA -0.228 4.112 4.340 -0.000 0.000 0.299 93 R C 0.731 177.112 176.300 0.136 0.000 1.182 93 R CA 1.012 57.191 56.100 0.132 0.000 0.809 93 R CB -2.367 28.032 30.300 0.165 0.000 1.249 93 R HN 1.099 nan 8.270 nan 0.000 0.497 94 N N -1.277 117.527 118.700 0.173 0.000 2.778 94 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 94 N C -0.330 175.319 175.510 0.233 0.000 1.069 94 N CA 1.089 54.269 53.050 0.216 0.000 0.831 94 N CB -0.520 38.028 38.487 0.102 0.000 1.142 94 N HN 0.311 nan 8.380 nan 0.000 0.573 95 L N 0.812 122.074 121.223 0.065 0.000 2.334 95 L HA 0.555 4.895 4.340 -0.000 0.000 0.275 95 L C -2.076 174.404 176.870 -0.649 0.000 1.036 95 L CA -1.886 52.770 54.840 -0.307 0.000 0.807 95 L CB 1.030 42.761 42.059 -0.546 0.000 1.231 95 L HN -0.220 nan 8.230 nan 0.000 0.438 96 P HA 0.081 nan 4.420 nan 0.000 0.282 96 P C -1.623 175.179 177.300 -0.830 0.000 1.262 96 P CA -0.285 62.054 63.100 -1.269 0.000 0.773 96 P CB 0.431 31.521 31.700 -1.017 0.000 0.879 97 W N 3.928 124.838 121.300 -0.650 0.000 2.475 97 W HA 0.450 5.110 4.660 -0.000 0.000 0.317 97 W C 0.353 176.706 176.519 -0.276 0.000 1.046 97 W CA -0.321 56.788 57.345 -0.394 0.000 1.215 97 W CB 1.911 31.151 29.460 -0.366 0.000 1.335 97 W HN 0.144 nan 8.180 nan 0.000 0.471 98 K N 3.293 123.808 120.400 0.192 0.000 2.385 98 K HA 0.640 4.960 4.320 -0.000 0.000 0.248 98 K C -0.989 175.854 176.600 0.406 0.000 0.955 98 K CA -1.133 55.302 56.287 0.246 0.000 0.816 98 K CB 2.615 35.134 32.500 0.032 0.000 1.250 98 K HN 0.334 nan 8.250 nan 0.000 0.434 99 I N 3.357 124.131 120.570 0.340 0.000 2.315 99 I HA 0.248 4.418 4.170 -0.000 0.000 0.291 99 I C -0.236 175.995 176.117 0.190 0.000 1.006 99 I CA -0.600 60.865 61.300 0.274 0.000 1.265 99 I CB 1.040 39.140 38.000 0.168 0.000 1.387 99 I HN 0.539 nan 8.210 nan 0.000 0.475 100 M N 7.706 127.454 119.600 0.247 0.000 2.294 100 M HA 0.775 5.255 4.480 -0.000 0.000 0.335 100 M C -1.817 174.601 176.300 0.196 0.000 1.079 100 M CA -0.327 55.088 55.300 0.191 0.000 0.982 100 M CB 1.900 34.600 32.600 0.167 0.000 1.651 100 M HN 0.225 nan 8.290 nan 0.000 0.437 101 V N 5.858 125.793 119.914 0.035 0.000 2.962 101 V HA 0.808 4.928 4.120 -0.000 0.000 0.313 101 V C -0.068 176.072 176.094 0.076 0.000 1.099 101 V CA -0.649 61.594 62.300 -0.094 0.000 0.971 101 V CB 2.034 33.445 31.823 -0.688 0.000 1.028 101 V HN 1.131 nan 8.190 nan 0.000 0.430 116 G N 0.786 109.797 108.800 0.353 0.000 2.322 116 G HA2 0.627 4.587 3.960 -0.000 0.000 0.309 116 G HA3 0.627 4.587 3.960 -0.000 0.000 0.309 116 G C -1.345 173.665 174.900 0.182 0.000 1.121 116 G CA -0.640 44.599 45.100 0.231 0.000 0.886 116 G HN 0.438 nan 8.290 nan 0.000 0.447 117 F N 4.201 123.951 119.950 -0.333 0.000 2.500 117 F HA 0.710 5.237 4.527 0.000 0.000 0.349 117 F C -1.608 173.989 175.800 -0.339 0.000 1.127 117 F CA -2.619 55.266 58.000 -0.193 0.000 0.998 117 F CB 0.795 39.703 39.000 -0.152 0.000 1.237 117 F HN 0.310 nan 8.300 nan 0.000 0.439 118 F N 5.419 125.683 119.950 0.523 0.000 2.593 118 F HA 0.623 5.150 4.527 -0.000 0.000 0.320 118 F C -0.942 175.083 175.800 0.374 0.000 1.060 118 F CA -1.431 56.758 58.000 0.316 0.000 0.940 118 F CB 1.541 40.654 39.000 0.188 0.000 1.268 118 F HN 0.210 nan 8.300 nan 0.000 0.475 119 L N 2.551 124.116 121.223 0.570 0.000 2.318 119 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 119 L C -0.459 176.764 176.870 0.588 0.000 1.008 119 L CA -0.272 54.905 54.840 0.562 0.000 0.846 119 L CB 0.973 43.371 42.059 0.566 0.000 1.220 119 L HN 0.701 nan 8.230 nan 0.000 0.423 120 Q N 4.310 124.351 119.800 0.402 0.000 2.230 120 Q HA 0.441 4.781 4.340 -0.000 0.000 0.248 120 Q C -1.424 174.563 176.000 -0.021 0.000 0.915 120 Q CA -0.495 55.457 55.803 0.247 0.000 0.900 120 Q CB 1.607 30.419 28.738 0.123 0.000 1.229 120 Q HN 0.841 nan 8.270 nan 0.000 0.439 121 C N 4.638 123.807 119.300 -0.219 0.000 2.446 121 C HA 0.363 4.823 4.460 -0.000 0.000 0.329 121 C C -0.061 174.505 174.990 -0.707 0.000 1.166 121 C CA -0.300 58.180 59.018 -0.896 0.000 1.341 121 C CB -0.414 26.427 27.740 -1.497 0.000 1.970 121 C HN 1.167 nan 8.230 nan 0.000 0.452 122 N N 3.005 121.163 118.700 -0.905 0.000 2.710 122 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 122 N C 0.945 176.143 175.510 -0.520 0.000 1.059 122 N CA 1.179 53.692 53.050 -0.895 0.000 0.720 122 N CB -0.629 36.902 38.487 -1.593 0.000 0.983 122 N HN 0.979 nan 8.380 nan 0.000 0.544 123 A N -0.591 122.076 122.820 -0.253 0.000 2.015 123 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 123 A C 0.622 178.169 177.584 -0.062 0.000 1.163 123 A CA 1.166 53.168 52.037 -0.058 0.000 0.646 123 A CB -0.011 18.971 19.000 -0.030 0.000 0.806 123 A HN 0.562 nan 8.150 nan 0.000 0.448 124 E N 0.455 120.579 120.200 -0.127 0.000 1.986 124 E HA 0.529 4.879 4.350 -0.000 0.000 0.264 124 E C -0.471 176.062 176.600 -0.112 0.000 1.023 124 E CA 0.186 56.532 56.400 -0.090 0.000 0.834 124 E CB 0.537 30.184 29.700 -0.088 0.000 1.111 124 E HN 0.256 nan 8.360 nan 0.000 0.417 125 S N 2.243 117.905 115.700 -0.063 0.000 2.744 125 S HA 0.116 4.586 4.470 -0.000 0.000 0.284 125 S C -1.555 173.067 174.600 0.037 0.000 0.979 125 S CA -0.804 57.362 58.200 -0.057 0.000 0.870 125 S CB 0.147 63.238 63.200 -0.181 0.000 1.094 125 S HN 0.410 nan 8.310 nan 0.000 0.458 126 D N 1.260 121.693 120.400 0.055 0.000 2.501 126 D HA 0.253 4.893 4.640 -0.000 0.000 0.224 126 D C 0.745 177.109 176.300 0.107 0.000 1.202 126 D CA 0.036 54.092 54.000 0.092 0.000 0.829 126 D CB 0.507 41.339 40.800 0.053 0.000 1.023 126 D HN 0.581 nan 8.370 nan 0.000 0.499 127 S N -0.237 115.561 115.700 0.163 0.000 2.579 127 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 127 S C 1.112 175.797 174.600 0.142 0.000 1.345 127 S CA 0.050 58.351 58.200 0.168 0.000 1.031 127 S CB 1.178 64.523 63.200 0.241 0.000 0.892 127 S HN 0.313 nan 8.310 nan 0.000 0.529 128 T N -3.002 111.511 114.554 -0.067 0.000 3.040 128 T HA 0.209 4.559 4.350 -0.000 0.000 0.266 128 T C 1.157 175.702 174.700 -0.260 0.000 1.005 128 T CA 0.153 61.981 62.100 -0.453 0.000 0.906 128 T CB -0.307 68.249 68.868 -0.520 0.000 1.082 128 T HN 0.765 nan 8.240 nan 0.000 0.531 129 S N 0.521 116.196 115.700 -0.042 0.000 2.540 129 S HA 0.205 4.675 4.470 -0.000 0.000 0.218 129 S C 0.632 175.295 174.600 0.105 0.000 0.977 129 S CA -1.163 57.043 58.200 0.010 0.000 0.918 129 S CB -0.564 62.655 63.200 0.031 0.000 0.806 129 S HN 0.708 nan 8.310 nan 0.000 0.496 130 W N 2.814 124.151 121.300 0.062 0.000 2.316 130 W HA 0.714 5.374 4.660 0.001 0.000 0.321 130 W C -0.722 175.888 176.519 0.153 0.000 1.203 130 W CA -0.652 56.745 57.345 0.086 0.000 1.214 130 W CB 0.533 30.022 29.460 0.048 0.000 1.169 130 W HN 0.273 nan 8.180 nan 0.000 0.561 131 S N 3.138 119.001 115.700 0.272 0.000 2.541 131 S HA 0.630 5.100 4.470 -0.000 0.000 0.271 131 S C -1.560 173.243 174.600 0.338 0.000 1.133 131 S CA -0.764 57.504 58.200 0.112 0.000 0.876 131 S CB 1.557 64.769 63.200 0.020 0.000 1.105 131 S HN 0.913 nan 8.310 nan 0.000 0.470 132 C N 3.922 123.432 119.300 0.350 0.000 2.727 132 C HA 0.486 4.946 4.460 -0.000 0.000 0.369 132 C C -0.877 174.350 174.990 0.395 0.000 1.067 132 C CA -0.330 58.908 59.018 0.366 0.000 1.273 132 C CB 0.038 28.017 27.740 0.398 0.000 1.778 132 C HN 1.123 nan 8.230 nan 0.000 0.467 133 H N 4.109 123.308 119.070 0.214 0.000 2.620 133 H HA 0.642 5.198 4.556 0.000 0.000 0.313 133 H C -0.155 175.313 175.328 0.232 0.000 1.075 133 H CA 0.836 56.994 56.048 0.184 0.000 1.397 133 H CB 1.550 31.364 29.762 0.087 0.000 1.446 133 H HN 0.950 nan 8.280 nan 0.000 0.493 134 A N 4.255 127.016 122.820 -0.098 0.000 2.532 134 A HA 0.432 4.752 4.320 -0.000 0.000 0.290 134 A C -1.141 176.374 177.584 -0.115 0.000 1.143 134 A CA -0.838 51.188 52.037 -0.018 0.000 0.728 134 A CB 2.266 21.367 19.000 0.169 0.000 1.317 134 A HN 0.687 nan 8.150 nan 0.000 0.414 135 Q N -0.096 119.651 119.800 -0.088 0.000 2.375 135 Q HA 0.778 5.118 4.340 -0.000 0.000 0.271 135 Q C -1.031 174.896 176.000 -0.121 0.000 1.074 135 Q CA 0.039 55.806 55.803 -0.059 0.000 0.808 135 Q CB 2.052 30.762 28.738 -0.047 0.000 1.327 135 Q HN 1.893 nan 8.270 nan 0.000 0.441 136 A N 2.364 125.164 122.820 -0.033 0.000 2.589 136 A HA 0.648 4.968 4.320 -0.000 0.000 0.296 136 A C -1.657 175.953 177.584 0.042 0.000 1.062 136 A CA -0.606 51.380 52.037 -0.084 0.000 0.686 136 A CB 1.809 20.805 19.000 -0.006 0.000 1.282 136 A HN 0.532 nan 8.150 nan 0.000 0.404 137 V N 2.622 122.584 119.914 0.080 0.000 2.311 137 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 137 V C -0.831 175.302 176.094 0.065 0.000 1.022 137 V CA -0.270 62.110 62.300 0.134 0.000 0.830 137 V CB 0.771 32.742 31.823 0.247 0.000 1.012 137 V HN 0.663 nan 8.190 nan 0.000 0.452 138 L N 6.935 128.133 121.223 -0.041 0.000 2.260 138 L HA 0.536 4.876 4.340 -0.000 0.000 0.289 138 L C 0.195 176.966 176.870 -0.165 0.000 1.057 138 L CA 0.359 55.008 54.840 -0.319 0.000 0.811 138 L CB 0.905 42.460 42.059 -0.839 0.000 1.184 138 L HN 0.729 nan 8.230 nan 0.000 0.429 139 K N 3.447 123.866 120.400 0.031 0.000 2.477 139 K HA 0.721 5.041 4.320 -0.000 0.000 0.255 139 K C -1.272 175.360 176.600 0.052 0.000 0.952 139 K CA -0.733 55.605 56.287 0.084 0.000 0.826 139 K CB 2.060 34.598 32.500 0.063 0.000 1.331 139 K HN 0.339 nan 8.250 nan 0.000 0.437 140 I N 4.145 124.710 120.570 -0.009 0.000 2.355 140 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 140 I C 1.300 177.361 176.117 -0.094 0.000 0.999 140 I CA -1.043 60.128 61.300 -0.216 0.000 1.163 140 I CB 1.377 39.239 38.000 -0.229 0.000 1.316 140 I HN 0.689 nan 8.210 nan 0.000 0.454 141 I N 4.414 124.897 120.570 -0.146 0.000 2.069 141 I HA -0.255 3.915 4.170 -0.000 0.000 0.237 141 I C 1.190 177.271 176.117 -0.061 0.000 1.053 141 I CA 1.499 62.750 61.300 -0.083 0.000 1.311 141 I CB -1.425 36.519 38.000 -0.093 0.000 1.030 141 I HN 1.002 nan 8.210 nan 0.000 0.398 151 S N 5.251 120.803 115.700 -0.247 0.000 2.537 151 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 151 S C -0.793 173.465 174.600 -0.571 0.000 1.092 151 S CA -0.795 57.256 58.200 -0.249 0.000 1.048 151 S CB 2.222 65.387 63.200 -0.059 0.000 1.053 151 S HN 0.654 nan 8.310 nan 0.000 0.501 152 R N 0.911 121.163 120.500 -0.413 0.000 2.621 152 R HA 0.473 4.813 4.340 -0.000 0.000 0.284 152 R C -0.710 175.558 176.300 -0.054 0.000 0.998 152 R CA -0.682 55.137 56.100 -0.469 0.000 0.895 152 R CB 1.895 31.487 30.300 -1.179 0.000 1.195 152 R HN 0.514 nan 8.270 nan 0.000 0.450 153 R N 2.595 123.135 120.500 0.066 0.000 2.573 153 R HA 0.612 4.952 4.340 -0.000 0.000 0.272 153 R C -0.121 176.345 176.300 0.276 0.000 1.009 153 R CA -0.748 55.449 56.100 0.162 0.000 1.059 153 R CB 1.264 31.634 30.300 0.117 0.000 1.112 153 R HN 0.590 nan 8.270 nan 0.000 0.517 154 I N -2.930 117.776 120.570 0.228 0.000 2.894 154 I HA 0.562 4.732 4.170 -0.000 0.000 0.302 154 I C -1.018 175.199 176.117 0.167 0.000 1.188 154 I CA -0.658 60.779 61.300 0.229 0.000 1.014 154 I CB 2.703 40.876 38.000 0.288 0.000 1.242 154 I HN 0.346 nan 8.210 nan 0.000 0.430 155 S N 2.946 118.721 115.700 0.126 0.000 2.672 155 S HA 0.539 5.009 4.470 -0.000 0.000 0.291 155 S C -1.352 173.209 174.600 -0.065 0.000 1.145 155 S CA -0.331 57.883 58.200 0.023 0.000 1.013 155 S CB 0.673 63.907 63.200 0.056 0.000 1.017 155 S HN 0.875 nan 8.310 nan 0.000 0.487 156 H N 3.510 122.364 119.070 -0.359 0.000 3.046 156 H HA 0.367 4.923 4.556 -0.000 0.000 0.361 156 H C -1.714 173.387 175.328 -0.379 0.000 1.235 156 H CA -0.688 54.982 56.048 -0.630 0.000 1.146 156 H CB 1.316 30.290 29.762 -1.313 0.000 1.859 156 H HN 0.521 nan 8.280 nan 0.000 0.548 157 L N 5.360 126.086 121.223 -0.828 0.000 2.315 157 L HA 0.264 4.604 4.340 -0.000 0.000 0.278 157 L C -0.952 175.478 176.870 -0.734 0.000 1.088 157 L CA -0.609 53.996 54.840 -0.391 0.000 0.899 157 L CB -0.625 41.315 42.059 -0.198 0.000 1.277 157 L HN 0.384 nan 8.230 nan 0.000 0.431 158 F N 5.357 125.044 119.950 -0.439 0.000 2.484 158 F HA 0.300 4.828 4.527 0.000 0.000 0.360 158 F C 0.386 176.010 175.800 -0.293 0.000 1.101 158 F CA 0.140 58.017 58.000 -0.205 0.000 1.251 158 F CB 0.398 39.501 39.000 0.171 0.000 1.132 158 F HN 0.367 nan 8.300 nan 0.000 0.570 159 F N 0.242 119.827 119.950 -0.610 0.000 2.789 159 F HA 0.306 4.833 4.527 0.000 0.000 0.319 159 F C 1.046 176.375 175.800 -0.785 0.000 1.168 159 F CA -1.262 55.998 58.000 -1.233 0.000 0.934 159 F CB 0.339 38.948 39.000 -0.652 0.000 1.375 159 F HN 0.451 nan 8.300 nan 0.000 0.480 160 H N 0.456 119.014 119.070 -0.854 0.000 2.357 160 H HA -0.121 4.435 4.556 -0.000 0.000 0.296 160 H C 0.795 175.889 175.328 -0.391 0.000 1.108 160 H CA 2.488 58.358 56.048 -0.297 0.000 1.273 160 H CB -0.360 29.365 29.762 -0.062 0.000 1.367 160 H HN 0.723 nan 8.280 nan 0.000 0.498 161 K N 0.480 120.021 120.400 -1.432 0.000 2.444 161 K HA 0.045 4.365 4.320 -0.000 0.000 0.193 161 K C -0.027 176.077 176.600 -0.828 0.000 1.024 161 K CA 0.270 55.959 56.287 -0.997 0.000 1.077 161 K CB 0.475 32.521 32.500 -0.756 0.000 0.833 161 K HN 0.476 nan 8.250 nan 0.000 0.517 162 E N -0.067 119.527 120.200 -1.009 0.000 4.126 162 E HA -0.018 4.332 4.350 -0.000 0.000 0.198 162 E C -0.488 176.065 176.600 -0.079 0.000 1.093 162 E CA -0.094 56.084 56.400 -0.369 0.000 1.471 162 E CB 0.330 29.914 29.700 -0.194 0.000 1.190 162 E HN 0.269 nan 8.360 nan 0.000 0.407 163 N N 0.604 119.298 118.700 -0.010 0.000 2.609 163 N HA -0.118 4.622 4.740 -0.000 0.000 0.190 163 N C 0.037 175.843 175.510 0.494 0.000 1.157 163 N CA 0.585 53.854 53.050 0.364 0.000 0.918 163 N CB 0.421 39.127 38.487 0.366 0.000 0.978 163 N HN 0.182 nan 8.380 nan 0.000 0.448 164 D N -1.196 119.448 120.400 0.406 0.000 2.857 164 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 164 D C -1.733 174.845 176.300 0.463 0.000 1.192 164 D CA -0.505 53.771 54.000 0.460 0.000 0.857 164 D CB 1.382 42.307 40.800 0.209 0.000 1.645 164 D HN 0.162 nan 8.370 nan 0.000 0.482 165 W N 3.776 125.232 121.300 0.260 0.000 3.405 165 W HA 0.495 5.155 4.660 -0.000 0.000 0.329 165 W C -1.204 175.384 176.519 0.115 0.000 1.142 165 W CA -0.266 57.060 57.345 -0.031 0.000 1.235 165 W CB 1.850 30.943 29.460 -0.611 0.000 1.341 165 W HN 0.717 nan 8.180 nan 0.000 0.481 166 G N 2.387 111.044 108.800 -0.238 0.000 2.635 166 G HA2 0.563 4.523 3.960 -0.000 0.000 0.194 166 G HA3 0.563 4.523 3.960 -0.000 0.000 0.194 166 G C -2.284 172.090 174.900 -0.877 0.000 1.198 166 G CA -0.604 44.270 45.100 -0.376 0.000 0.972 166 G HN 0.164 nan 8.290 nan 0.000 0.520 167 F N 0.693 120.303 119.950 -0.567 0.000 2.518 167 F HA 0.538 5.065 4.527 -0.000 0.000 0.323 167 F C 1.138 176.653 175.800 -0.476 0.000 1.129 167 F CA -0.558 57.215 58.000 -0.377 0.000 0.920 167 F CB 2.667 41.620 39.000 -0.079 0.000 1.160 167 F HN 0.238 nan 8.300 nan 0.000 0.440 168 S N 1.206 116.852 115.700 -0.090 0.000 2.561 168 S HA -0.049 4.421 4.470 -0.000 0.000 0.225 168 S C 0.685 175.365 174.600 0.133 0.000 0.977 168 S CA 0.531 58.766 58.200 0.058 0.000 0.926 168 S CB -0.347 62.920 63.200 0.112 0.000 0.769 168 S HN 0.589 nan 8.310 nan 0.000 0.533 169 N N -0.179 118.626 118.700 0.176 0.000 2.666 169 N HA 0.139 4.879 4.740 -0.000 0.000 0.253 169 N C -0.117 175.530 175.510 0.227 0.000 1.621 169 N CA -0.227 52.942 53.050 0.199 0.000 0.785 169 N CB -0.246 38.324 38.487 0.137 0.000 1.332 169 N HN 0.147 nan 8.380 nan 0.000 0.514 170 F N 1.572 121.608 119.950 0.143 0.000 2.234 170 F HA 0.234 4.761 4.527 0.000 0.000 0.299 170 F C 0.750 176.678 175.800 0.214 0.000 1.087 170 F CA 1.210 59.245 58.000 0.058 0.000 1.340 170 F CB 0.326 39.400 39.000 0.124 0.000 1.031 170 F HN 0.336 nan 8.300 nan 0.000 0.500 171 M N -1.105 118.738 119.600 0.405 0.000 2.790 171 M HA 0.471 4.951 4.480 -0.000 0.000 0.272 171 M C -1.520 174.905 176.300 0.208 0.000 1.168 171 M CA -0.696 54.766 55.300 0.271 0.000 0.829 171 M CB 1.476 34.323 32.600 0.411 0.000 1.675 171 M HN -0.177 nan 8.290 nan 0.000 0.505 172 A N 2.103 124.989 122.820 0.110 0.000 2.462 172 A HA 0.117 4.437 4.320 -0.000 0.000 0.243 172 A C 0.339 178.035 177.584 0.187 0.000 1.076 172 A CA -0.235 51.883 52.037 0.135 0.000 0.773 172 A CB -0.021 19.017 19.000 0.062 0.000 1.010 172 A HN 1.041 nan 8.150 nan 0.000 0.493 173 W N 2.279 123.613 121.300 0.057 0.000 2.436 173 W HA -0.138 4.522 4.660 -0.000 0.000 0.284 173 W C 1.654 178.191 176.519 0.031 0.000 1.225 173 W CA 1.892 59.271 57.345 0.057 0.000 1.271 173 W CB -0.129 29.365 29.460 0.056 0.000 1.114 173 W HN 0.840 nan 8.180 nan 0.000 0.559 174 S N -0.860 114.984 115.700 0.240 0.000 2.561 174 S HA -0.090 4.380 4.470 -0.000 0.000 0.225 174 S C 1.488 176.110 174.600 0.037 0.000 0.977 174 S CA 0.672 58.951 58.200 0.132 0.000 0.926 174 S CB 0.071 63.341 63.200 0.116 0.000 0.769 174 S HN 0.229 nan 8.310 nan 0.000 0.533 175 E N 1.145 121.355 120.200 0.016 0.000 2.110 175 E HA 0.167 4.517 4.350 -0.000 0.000 0.193 175 E C 1.000 177.558 176.600 -0.069 0.000 0.950 175 E CA 0.224 56.605 56.400 -0.032 0.000 0.840 175 E CB -0.051 29.625 29.700 -0.041 0.000 0.809 175 E HN 0.341 nan 8.360 nan 0.000 0.465 189 V N 1.625 121.456 119.914 -0.138 0.000 2.532 189 V HA 0.267 4.387 4.120 -0.000 0.000 0.294 189 V C -0.415 175.548 176.094 -0.218 0.000 1.036 189 V CA -0.644 61.529 62.300 -0.211 0.000 0.876 189 V CB 1.861 33.526 31.823 -0.264 0.000 1.012 189 V HN 0.860 nan 8.190 nan 0.000 0.432 190 T N 5.158 119.568 114.554 -0.239 0.000 2.780 190 T HA 0.647 4.997 4.350 -0.000 0.000 0.294 190 T C -0.695 173.811 174.700 -0.324 0.000 0.949 190 T CA 0.044 62.036 62.100 -0.179 0.000 1.074 190 T CB 0.027 68.836 68.868 -0.098 0.000 0.910 190 T HN 0.231 nan 8.240 nan 0.000 0.501 191 F N 3.180 122.968 119.950 -0.270 0.000 2.421 191 F HA 0.508 5.034 4.527 -0.000 0.000 0.337 191 F C 0.737 176.440 175.800 -0.161 0.000 1.105 191 F CA -0.784 57.012 58.000 -0.339 0.000 1.049 191 F CB 1.563 40.166 39.000 -0.662 0.000 1.139 191 F HN 0.610 nan 8.300 nan 0.000 0.479 192 E N 2.335 122.588 120.200 0.089 0.000 2.266 192 E HA 0.699 5.049 4.350 -0.000 0.000 0.268 192 E C -1.943 174.717 176.600 0.101 0.000 0.879 192 E CA -0.694 55.734 56.400 0.045 0.000 0.762 192 E CB 2.446 32.165 29.700 0.033 0.000 1.199 192 E HN 0.446 nan 8.360 nan 0.000 0.422 193 V N 4.417 124.275 119.914 -0.093 0.000 2.686 193 V HA 0.394 4.514 4.120 -0.000 0.000 0.306 193 V C -1.283 174.873 176.094 0.104 0.000 1.065 193 V CA -0.793 61.483 62.300 -0.040 0.000 0.894 193 V CB 1.700 33.417 31.823 -0.177 0.000 1.004 193 V HN 0.629 nan 8.190 nan 0.000 0.424 194 F N 6.421 126.373 119.950 0.004 0.000 2.382 194 F HA 0.742 5.268 4.527 -0.000 0.000 0.361 194 F C -0.722 175.067 175.800 -0.018 0.000 1.109 194 F CA -0.997 57.013 58.000 0.016 0.000 1.031 194 F CB 1.527 40.532 39.000 0.009 0.000 1.234 194 F HN 0.301 nan 8.300 nan 0.000 0.445 195 V N 7.309 126.890 119.914 -0.554 0.000 2.417 195 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 195 V C -1.076 174.502 176.094 -0.860 0.000 1.024 195 V CA -0.271 61.595 62.300 -0.724 0.000 0.861 195 V CB 1.606 32.948 31.823 -0.801 0.000 0.985 195 V HN 0.858 nan 8.190 nan 0.000 0.436 196 Q N 5.569 124.924 119.800 -0.742 0.000 2.363 196 Q HA 0.749 5.089 4.340 -0.000 0.000 0.265 196 Q C -0.846 174.988 176.000 -0.278 0.000 1.032 196 Q CA -0.513 55.009 55.803 -0.470 0.000 0.746 196 Q CB 1.547 30.052 28.738 -0.388 0.000 1.237 196 Q HN 0.978 nan 8.270 nan 0.000 0.475 197 A N 4.036 126.725 122.820 -0.218 0.000 2.318 197 A HA 0.518 4.838 4.320 -0.000 0.000 0.324 197 A C -0.819 176.781 177.584 0.027 0.000 1.170 197 A CA -0.777 51.225 52.037 -0.059 0.000 0.810 197 A CB 0.966 19.968 19.000 0.003 0.000 1.198 197 A HN 0.799 nan 8.150 nan 0.000 0.484 198 D N 1.346 121.800 120.400 0.089 0.000 2.361 198 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 198 D C 0.796 177.123 176.300 0.044 0.000 1.200 198 D CA 0.700 54.749 54.000 0.083 0.000 0.915 198 D CB 0.597 41.480 40.800 0.138 0.000 1.170 198 D HN 0.734 nan 8.370 nan 0.000 0.444 199 A N 1.769 124.580 122.820 -0.015 0.000 2.524 199 A HA 0.286 4.606 4.320 -0.000 0.000 0.250 199 A C -1.957 175.520 177.584 -0.178 0.000 1.078 199 A CA -0.827 51.167 52.037 -0.071 0.000 0.761 199 A CB -0.451 18.495 19.000 -0.090 0.000 1.012 199 A HN 0.340 nan 8.150 nan 0.000 0.500 200 P HA 0.184 nan 4.420 nan 0.000 0.271 200 P C -0.641 176.559 177.300 -0.165 0.000 1.218 200 P CA 0.194 63.269 63.100 -0.042 0.000 0.780 200 P CB 0.685 32.434 31.700 0.083 0.000 0.901 201 H N 0.095 119.253 119.070 0.146 0.000 2.595 201 H HA 0.361 4.917 4.556 0.000 0.000 0.346 201 H C 1.436 176.840 175.328 0.126 0.000 1.181 201 H CA 0.439 56.549 56.048 0.104 0.000 1.242 201 H CB 1.352 31.151 29.762 0.062 0.000 1.652 201 H HN 0.750 nan 8.280 nan 0.000 0.548 202 G N 0.652 109.602 108.800 0.249 0.000 2.166 202 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.260 202 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.260 202 G C 0.433 175.434 174.900 0.168 0.000 0.986 202 G CA 0.645 45.847 45.100 0.171 0.000 0.683 202 G HN 0.610 nan 8.290 nan 0.000 0.527 203 V N -3.344 116.662 119.914 0.154 0.000 2.056 203 V HA 0.786 4.906 4.120 -0.000 0.000 0.267 203 V C 0.712 176.852 176.094 0.077 0.000 1.535 203 V CA 0.080 62.445 62.300 0.108 0.000 1.475 203 V CB -0.817 31.054 31.823 0.081 0.000 1.441 203 V HN 2.340 nan 8.190 nan 0.000 0.500 204 A N 0.000 122.864 122.820 0.073 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.068 52.037 0.052 0.000 0.836 204 A CB 0.000 19.026 19.000 0.043 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486