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 2vtx_1_K DATA FIRST_RESID 17 DATA SEQUENCE LIWGCELNEQ NKTFEFKVXX XXXKCEHQLA LRTVCLGDKA KDEFHIVEIV DATA SEQUENCE DXXXXXEKSV PIATLKPSIL PMATMVGIEL DPPVTFRLKA GSGPLYISGQ DATA SEQUENCE HVA 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.990 176.870 0.200 0.000 1.165 17 L CA 0.000 54.970 54.840 0.217 0.000 0.813 17 L CB 0.000 42.147 42.059 0.146 0.000 0.961 18 I N 2.247 122.881 120.570 0.107 0.000 2.821 18 I HA 0.001 4.171 4.170 0.000 0.000 0.294 18 I C -0.320 175.877 176.117 0.133 0.000 1.210 18 I CA 0.739 62.078 61.300 0.066 0.000 1.430 18 I CB 0.149 38.155 38.000 0.009 0.000 1.356 18 I HN 0.449 nan 8.210 nan 0.000 0.563 19 W N 7.291 128.504 121.300 -0.145 0.000 2.706 19 W HA 0.707 5.367 4.660 0.000 0.000 0.346 19 W C -0.467 175.948 176.519 -0.172 0.000 1.071 19 W CA -0.341 56.924 57.345 -0.133 0.000 1.206 19 W CB 1.814 31.116 29.460 -0.264 0.000 1.413 19 W HN 0.678 nan 8.180 nan 0.000 0.542 20 G N 1.402 109.360 108.800 -1.404 0.000 2.698 20 G HA2 0.641 4.601 3.960 0.000 0.000 0.293 20 G HA3 0.641 4.601 3.960 0.000 0.000 0.293 20 G C -1.640 172.228 174.900 -1.720 0.000 1.437 20 G CA -0.406 43.768 45.100 -1.543 0.000 0.852 20 G HN 1.242 nan 8.290 nan 0.000 0.499 21 C N -0.597 117.902 119.300 -1.335 0.000 3.171 21 C HA 0.904 5.364 4.460 0.000 0.000 0.308 21 C C -0.674 174.041 174.990 -0.459 0.000 1.334 21 C CA -1.073 57.372 59.018 -0.955 0.000 1.473 21 C CB 1.365 28.233 27.740 -1.453 0.000 1.866 21 C HN 1.010 nan 8.230 nan 0.000 0.465 22 E N 1.299 121.330 120.200 -0.282 0.000 2.129 22 E HA 0.656 5.006 4.350 0.000 0.000 0.268 22 E C -1.264 175.300 176.600 -0.060 0.000 0.900 22 E CA -0.484 55.835 56.400 -0.135 0.000 0.755 22 E CB 0.886 30.564 29.700 -0.036 0.000 1.117 22 E HN 0.721 nan 8.360 nan 0.000 0.410 23 L N 4.832 126.013 121.223 -0.071 0.000 2.289 23 L HA 0.483 4.823 4.340 0.000 0.000 0.285 23 L C -0.159 176.700 176.870 -0.018 0.000 1.049 23 L CA -0.857 53.997 54.840 0.022 0.000 0.804 23 L CB 0.729 42.823 42.059 0.058 0.000 1.195 23 L HN 0.646 nan 8.230 nan 0.000 0.428 24 N N -0.127 118.587 118.700 0.023 0.000 3.038 24 N HA 0.208 4.948 4.740 0.000 0.000 0.307 24 N C 0.327 175.855 175.510 0.030 0.000 1.441 24 N CA -0.977 52.081 53.050 0.013 0.000 0.772 24 N CB 0.734 39.219 38.487 -0.004 0.000 1.651 24 N HN 0.463 nan 8.380 nan 0.000 0.593 25 E N -0.698 119.513 120.200 0.018 0.000 2.113 25 E HA -0.367 3.983 4.350 0.000 0.000 0.210 25 E C 1.130 177.744 176.600 0.023 0.000 1.040 25 E CA 2.114 58.522 56.400 0.014 0.000 0.847 25 E CB -0.008 29.696 29.700 0.007 0.000 0.755 25 E HN 0.555 nan 8.360 nan 0.000 0.459 26 Q N 0.052 119.869 119.800 0.028 0.000 2.083 26 Q HA 0.022 4.362 4.340 0.000 0.000 0.198 26 Q C 0.226 176.255 176.000 0.049 0.000 0.969 26 Q CA 1.044 56.868 55.803 0.035 0.000 0.838 26 Q CB 0.344 29.102 28.738 0.034 0.000 0.900 26 Q HN 0.178 nan 8.270 nan 0.000 0.436 27 N N 0.353 119.092 118.700 0.065 0.000 2.990 27 N HA 0.122 4.862 4.740 0.000 0.000 0.288 27 N C -0.343 175.236 175.510 0.114 0.000 1.624 27 N CA -0.048 53.060 53.050 0.097 0.000 0.961 27 N CB 0.871 39.433 38.487 0.125 0.000 1.259 27 N HN 0.144 nan 8.380 nan 0.000 0.489 28 K N -0.067 120.389 120.400 0.093 0.000 2.283 28 K HA 0.011 4.332 4.320 0.000 0.000 0.202 28 K C 0.395 177.079 176.600 0.140 0.000 1.048 28 K CA 0.852 57.198 56.287 0.098 0.000 0.948 28 K CB 0.217 32.759 32.500 0.070 0.000 0.742 28 K HN 0.157 nan 8.250 nan 0.000 0.458 29 T N 0.439 115.084 114.554 0.152 0.000 2.855 29 T HA 0.483 4.833 4.350 0.000 0.000 0.281 29 T C -1.235 173.630 174.700 0.275 0.000 1.007 29 T CA -0.544 61.667 62.100 0.186 0.000 1.009 29 T CB 1.241 70.175 68.868 0.109 0.000 0.983 29 T HN 0.018 nan 8.240 nan 0.000 0.455 30 F N 1.668 121.742 119.950 0.206 0.000 2.588 30 F HA 0.443 4.970 4.527 0.000 0.000 0.318 30 F C -0.659 175.334 175.800 0.323 0.000 1.155 30 F CA -0.681 57.477 58.000 0.264 0.000 0.967 30 F CB 1.500 40.684 39.000 0.307 0.000 1.236 30 F HN 0.502 nan 8.300 nan 0.000 0.455 31 E N 5.860 126.086 120.200 0.044 0.000 2.171 31 E HA 0.282 4.632 4.350 0.000 0.000 0.271 31 E C -1.904 174.859 176.600 0.271 0.000 0.916 31 E CA -0.816 55.662 56.400 0.129 0.000 0.774 31 E CB 1.585 31.252 29.700 -0.055 0.000 1.128 31 E HN 0.559 nan 8.360 nan 0.000 0.403 32 F N 3.558 123.672 119.950 0.272 0.000 2.388 32 F HA 0.525 5.052 4.527 0.000 0.000 0.358 32 F C -0.547 175.292 175.800 0.065 0.000 1.122 32 F CA -0.297 57.848 58.000 0.241 0.000 1.056 32 F CB 0.553 39.610 39.000 0.096 0.000 1.155 32 F HN 0.409 nan 8.300 nan 0.000 0.461 33 K N 5.797 125.859 120.400 -0.565 0.000 2.324 33 K HA 0.792 5.112 4.320 0.000 0.000 0.253 33 K C -0.888 175.306 176.600 -0.677 0.000 0.932 33 K CA -0.225 55.788 56.287 -0.456 0.000 0.799 33 K CB 0.910 33.276 32.500 -0.224 0.000 1.154 33 K HN 0.815 nan 8.250 nan 0.000 0.425 41 C N 1.282 120.423 119.300 -0.265 0.000 2.554 41 C HA 0.236 4.696 4.460 0.000 0.000 0.382 41 C C -1.396 173.359 174.990 -0.391 0.000 0.970 41 C CA -0.158 58.703 59.018 -0.262 0.000 1.028 41 C CB -0.368 27.289 27.740 -0.138 0.000 1.503 41 C HN 1.063 nan 8.230 nan 0.000 0.613 42 E N 4.611 124.590 120.200 -0.369 0.000 2.546 42 E HA 0.360 4.710 4.350 0.000 0.000 0.227 42 E C -0.621 175.949 176.600 -0.049 0.000 1.009 42 E CA -0.329 55.957 56.400 -0.190 0.000 0.813 42 E CB 0.324 29.978 29.700 -0.076 0.000 1.269 42 E HN 0.701 nan 8.360 nan 0.000 0.432 43 H N 1.070 120.171 119.070 0.053 0.000 2.499 43 H HA 0.334 4.890 4.556 0.000 0.000 0.340 43 H C 0.129 175.516 175.328 0.099 0.000 1.148 43 H CA -0.408 55.686 56.048 0.077 0.000 1.215 43 H CB 1.254 31.078 29.762 0.104 0.000 1.529 43 H HN 0.368 nan 8.280 nan 0.000 0.510 44 Q N 0.966 120.890 119.800 0.207 0.000 2.221 44 Q HA 0.296 4.636 4.340 0.000 0.000 0.242 44 Q C -0.514 175.517 176.000 0.053 0.000 0.940 44 Q CA -1.116 54.756 55.803 0.115 0.000 0.896 44 Q CB 2.302 31.079 28.738 0.065 0.000 1.226 44 Q HN 0.233 nan 8.270 nan 0.000 0.463 45 L N 1.291 122.488 121.223 -0.044 0.000 2.265 45 L HA 0.487 4.827 4.340 0.000 0.000 0.289 45 L C -1.132 175.651 176.870 -0.146 0.000 1.033 45 L CA -0.067 54.624 54.840 -0.247 0.000 0.814 45 L CB 1.053 42.794 42.059 -0.531 0.000 1.203 45 L HN 0.675 nan 8.230 nan 0.000 0.423 46 A N 6.492 129.231 122.820 -0.135 0.000 2.260 46 A HA 0.600 4.920 4.320 0.000 0.000 0.314 46 A C -0.494 177.052 177.584 -0.064 0.000 1.257 46 A CA -0.617 51.379 52.037 -0.068 0.000 0.871 46 A CB 0.193 19.164 19.000 -0.048 0.000 1.166 46 A HN 0.743 nan 8.150 nan 0.000 0.522 47 L N 2.650 123.858 121.223 -0.024 0.000 2.417 47 L HA 0.363 4.703 4.340 0.000 0.000 0.268 47 L C 1.167 178.028 176.870 -0.016 0.000 1.158 47 L CA -0.673 54.161 54.840 -0.010 0.000 0.819 47 L CB 0.701 42.767 42.059 0.011 0.000 1.112 47 L HN 0.837 nan 8.230 nan 0.000 0.458 48 R N 0.551 121.038 120.500 -0.022 0.000 2.197 48 R HA 0.208 4.548 4.340 0.000 0.000 0.188 48 R C 0.238 176.519 176.300 -0.032 0.000 1.015 48 R CA 0.774 56.857 56.100 -0.027 0.000 1.132 48 R CB 0.433 30.713 30.300 -0.034 0.000 1.134 48 R HN 0.807 nan 8.270 nan 0.000 0.560 49 T N -1.765 112.761 114.554 -0.046 0.000 2.932 49 T HA 0.576 4.926 4.350 0.000 0.000 0.318 49 T C -0.822 173.842 174.700 -0.060 0.000 1.265 49 T CA -0.699 61.373 62.100 -0.047 0.000 1.036 49 T CB 2.216 71.054 68.868 -0.049 0.000 1.209 49 T HN -0.175 nan 8.240 nan 0.000 0.484 50 V N 2.108 121.995 119.914 -0.044 0.000 2.555 50 V HA 0.810 4.930 4.120 0.000 0.000 0.302 50 V C 0.460 176.538 176.094 -0.028 0.000 1.038 50 V CA -0.577 61.694 62.300 -0.047 0.000 0.887 50 V CB 1.006 32.807 31.823 -0.038 0.000 0.991 50 V HN 1.475 nan 8.190 nan 0.000 0.434 51 C N 3.819 123.115 119.300 -0.006 0.000 3.291 51 C HA 0.810 5.270 4.460 0.000 0.000 0.316 51 C C -0.931 174.057 174.990 -0.003 0.000 1.391 51 C CA -1.118 57.903 59.018 0.005 0.000 1.394 51 C CB 0.938 28.690 27.740 0.020 0.000 1.744 51 C HN 0.754 nan 8.230 nan 0.000 0.461 52 L N 1.940 123.132 121.223 -0.052 0.000 2.334 52 L HA 0.672 5.013 4.340 0.000 0.000 0.275 52 L C 1.066 177.921 176.870 -0.026 0.000 1.036 52 L CA -0.076 54.670 54.840 -0.156 0.000 0.807 52 L CB 1.254 43.165 42.059 -0.246 0.000 1.231 52 L HN 1.100 nan 8.230 nan 0.000 0.438 53 G N 0.076 108.809 108.800 -0.112 0.000 2.569 53 G HA2 0.052 4.012 3.960 0.000 0.000 0.249 53 G HA3 0.052 4.012 3.960 0.000 0.000 0.249 53 G C 0.650 175.554 174.900 0.006 0.000 1.216 53 G CA -0.238 44.902 45.100 0.066 0.000 0.845 53 G HN 0.865 nan 8.290 nan 0.000 0.568 54 D N -0.121 120.302 120.400 0.037 0.000 2.312 54 D HA -0.066 4.574 4.640 0.000 0.000 0.211 54 D C 1.294 177.592 176.300 -0.005 0.000 0.964 54 D CA 0.784 54.788 54.000 0.007 0.000 0.877 54 D CB 0.118 40.923 40.800 0.009 0.000 0.924 54 D HN 0.370 nan 8.370 nan 0.000 0.515 55 K N 0.250 120.649 120.400 -0.002 0.000 2.399 55 K HA 0.401 4.721 4.320 0.000 0.000 0.204 55 K C 0.368 176.962 176.600 -0.010 0.000 1.023 55 K CA -0.084 56.200 56.287 -0.005 0.000 1.127 55 K CB 1.196 33.696 32.500 0.001 0.000 0.856 55 K HN 0.161 nan 8.250 nan 0.000 0.514 56 A N 1.620 124.424 122.820 -0.026 0.000 2.498 56 A HA 0.099 4.419 4.320 0.000 0.000 0.239 56 A C -0.154 177.443 177.584 0.023 0.000 1.068 56 A CA -0.052 51.979 52.037 -0.009 0.000 0.766 56 A CB 0.138 19.082 19.000 -0.094 0.000 1.003 56 A HN 0.235 nan 8.150 nan 0.000 0.497 57 K N 0.802 121.239 120.400 0.061 0.000 2.230 57 K HA 0.084 4.404 4.320 0.000 0.000 0.253 57 K C -0.359 176.268 176.600 0.046 0.000 1.008 57 K CA -0.094 56.214 56.287 0.035 0.000 0.910 57 K CB 0.398 32.906 32.500 0.013 0.000 0.994 57 K HN 0.634 nan 8.250 nan 0.000 0.495 58 D N 2.655 123.046 120.400 -0.015 0.000 2.558 58 D HA 0.012 4.652 4.640 0.000 0.000 0.221 58 D C -0.726 175.504 176.300 -0.116 0.000 1.143 58 D CA 0.035 53.997 54.000 -0.065 0.000 1.010 58 D CB -0.295 40.462 40.800 -0.071 0.000 1.068 58 D HN 0.503 nan 8.370 nan 0.000 0.511 59 E N 0.369 120.503 120.200 -0.111 0.000 2.449 59 E HA 0.255 4.605 4.350 0.000 0.000 0.278 59 E C -1.035 175.437 176.600 -0.214 0.000 0.992 59 E CA -0.924 55.355 56.400 -0.201 0.000 0.807 59 E CB 0.399 30.024 29.700 -0.125 0.000 1.350 59 E HN -0.064 nan 8.360 nan 0.000 0.462 60 F N 1.664 121.631 119.950 0.028 0.000 2.506 60 F HA 0.198 4.725 4.527 0.000 0.000 0.371 60 F C 0.104 175.902 175.800 -0.002 0.000 1.078 60 F CA 0.126 58.162 58.000 0.060 0.000 1.195 60 F CB 0.345 39.359 39.000 0.024 0.000 1.099 60 F HN 0.358 nan 8.300 nan 0.000 0.548 61 H N 4.186 123.339 119.070 0.139 0.000 2.476 61 H HA 0.518 5.074 4.556 0.000 0.000 0.328 61 H C -0.239 175.149 175.328 0.101 0.000 1.073 61 H CA -0.587 55.511 56.048 0.082 0.000 1.229 61 H CB 0.943 30.721 29.762 0.026 0.000 1.432 61 H HN 0.411 nan 8.280 nan 0.000 0.477 62 I N 2.935 123.612 120.570 0.178 0.000 2.441 62 I HA 0.322 4.492 4.170 0.000 0.000 0.295 62 I C -0.556 175.633 176.117 0.121 0.000 0.994 62 I CA -1.073 60.305 61.300 0.131 0.000 1.144 62 I CB 2.062 40.114 38.000 0.088 0.000 1.314 62 I HN 0.259 nan 8.210 nan 0.000 0.445 63 V N 6.817 126.802 119.914 0.118 0.000 2.444 63 V HA 0.481 4.601 4.120 0.000 0.000 0.294 63 V C -0.624 175.559 176.094 0.149 0.000 1.022 63 V CA -0.058 62.325 62.300 0.138 0.000 0.850 63 V CB 1.823 33.720 31.823 0.123 0.000 0.992 63 V HN 0.922 nan 8.190 nan 0.000 0.426 64 E N 6.242 126.540 120.200 0.164 0.000 2.312 64 E HA 0.651 5.001 4.350 0.000 0.000 0.267 64 E C -1.309 175.380 176.600 0.148 0.000 0.894 64 E CA -1.075 55.405 56.400 0.133 0.000 0.773 64 E CB 2.661 32.411 29.700 0.083 0.000 1.241 64 E HN 0.561 nan 8.360 nan 0.000 0.432 65 I N 2.040 122.662 120.570 0.086 0.000 2.315 65 I HA 0.190 4.360 4.170 0.000 0.000 0.291 65 I C -0.627 175.468 176.117 -0.037 0.000 1.006 65 I CA -1.093 60.188 61.300 -0.032 0.000 1.265 65 I CB 1.611 39.584 38.000 -0.046 0.000 1.387 65 I HN 0.363 nan 8.210 nan 0.000 0.475 66 V N 5.698 125.572 119.914 -0.066 0.000 2.383 66 V HA 0.414 4.534 4.120 0.000 0.000 0.275 66 V C -0.195 175.857 176.094 -0.070 0.000 1.036 66 V CA -0.574 61.699 62.300 -0.046 0.000 0.889 66 V CB 0.754 32.559 31.823 -0.030 0.000 0.985 66 V HN 0.760 nan 8.190 nan 0.000 0.459 74 K N 1.041 121.439 120.400 -0.004 0.000 2.183 74 K HA 0.675 4.995 4.320 0.000 0.000 0.272 74 K C 0.317 176.917 176.600 -0.000 0.000 1.113 74 K CA 0.027 56.314 56.287 -0.001 0.000 0.949 74 K CB 0.438 32.937 32.500 -0.002 0.000 1.365 74 K HN 0.558 nan 8.250 nan 0.000 0.420 75 S N 0.890 116.592 115.700 0.004 0.000 2.548 75 S HA 0.391 4.861 4.470 0.000 0.000 0.277 75 S C -0.063 174.546 174.600 0.014 0.000 1.315 75 S CA -0.467 57.739 58.200 0.009 0.000 1.050 75 S CB 0.939 64.148 63.200 0.015 0.000 0.918 75 S HN 0.477 nan 8.310 nan 0.000 0.497 76 V N 6.900 126.826 119.914 0.020 0.000 2.350 76 V HA 0.334 4.454 4.120 0.000 0.000 0.285 76 V C -2.274 173.848 176.094 0.047 0.000 1.014 76 V CA -2.120 60.197 62.300 0.028 0.000 0.831 76 V CB 1.289 33.127 31.823 0.025 0.000 1.000 76 V HN 0.641 nan 8.190 nan 0.000 0.433 77 P HA 0.267 nan 4.420 nan 0.000 0.271 77 P C 0.549 177.885 177.300 0.060 0.000 1.216 77 P CA 0.181 63.316 63.100 0.057 0.000 0.771 77 P CB 0.941 32.665 31.700 0.041 0.000 0.864 78 I N -0.361 120.256 120.570 0.078 0.000 4.607 78 I HA 0.575 4.745 4.170 0.000 0.000 0.324 78 I C 0.285 176.442 176.117 0.066 0.000 1.279 78 I CA -0.198 61.147 61.300 0.075 0.000 1.286 78 I CB 0.590 38.653 38.000 0.103 0.000 1.265 78 I HN 0.176 nan 8.210 nan 0.000 0.446 79 A N 0.860 123.723 122.820 0.072 0.000 2.515 79 A HA 0.804 5.124 4.320 0.000 0.000 0.298 79 A C -0.762 176.870 177.584 0.080 0.000 1.059 79 A CA -0.359 51.716 52.037 0.063 0.000 0.698 79 A CB 1.505 20.535 19.000 0.050 0.000 1.289 79 A HN 0.114 nan 8.150 nan 0.000 0.404 80 T N 2.471 117.076 114.554 0.084 0.000 2.791 80 T HA 0.609 4.959 4.350 0.000 0.000 0.288 80 T C -0.427 174.372 174.700 0.165 0.000 0.999 80 T CA -0.029 62.150 62.100 0.131 0.000 0.952 80 T CB 0.148 69.071 68.868 0.092 0.000 0.938 80 T HN 0.470 nan 8.240 nan 0.000 0.444 81 L N 2.450 123.790 121.223 0.194 0.000 2.279 81 L HA 0.787 5.127 4.340 0.000 0.000 0.262 81 L C -0.269 176.696 176.870 0.157 0.000 1.019 81 L CA -1.139 53.781 54.840 0.133 0.000 0.823 81 L CB 2.145 44.213 42.059 0.015 0.000 1.358 81 L HN 0.423 nan 8.230 nan 0.000 0.432 82 K N 0.576 120.990 120.400 0.024 0.000 2.570 82 K HA 0.300 4.620 4.320 0.000 0.000 0.256 82 K C -2.528 174.010 176.600 -0.104 0.000 0.939 82 K CA -1.156 55.076 56.287 -0.092 0.000 0.833 82 K CB 2.617 34.880 32.500 -0.395 0.000 1.318 82 K HN 0.031 nan 8.250 nan 0.000 0.433 83 P HA -0.215 nan 4.420 nan 0.000 0.215 83 P C 0.801 178.061 177.300 -0.068 0.000 1.157 83 P CA 1.641 64.689 63.100 -0.088 0.000 0.874 83 P CB 0.190 31.844 31.700 -0.076 0.000 0.790 84 S N -2.708 112.946 115.700 -0.077 0.000 2.603 84 S HA 0.049 4.519 4.470 0.000 0.000 0.220 84 S C 1.472 176.049 174.600 -0.039 0.000 0.967 84 S CA 0.367 58.534 58.200 -0.054 0.000 0.920 84 S CB -0.683 62.483 63.200 -0.057 0.000 0.773 84 S HN -0.083 nan 8.310 nan 0.000 0.529 85 I N -0.159 120.387 120.570 -0.040 0.000 3.366 85 I HA 0.495 4.665 4.170 0.000 0.000 0.267 85 I C -0.042 176.085 176.117 0.017 0.000 1.149 85 I CA 0.059 61.361 61.300 0.004 0.000 1.436 85 I CB -0.453 37.575 38.000 0.046 0.000 1.379 85 I HN 0.351 nan 8.210 nan 0.000 0.460 86 L N 3.395 124.626 121.223 0.014 0.000 2.666 86 L HA 0.452 4.792 4.340 0.000 0.000 0.258 86 L C -2.529 174.338 176.870 -0.004 0.000 0.991 86 L CA -0.726 54.125 54.840 0.018 0.000 0.916 86 L CB 1.810 43.898 42.059 0.048 0.000 1.199 86 L HN -0.175 nan 8.230 nan 0.000 0.439 87 P HA 0.153 nan 4.420 nan 0.000 0.257 87 P C -0.453 176.824 177.300 -0.039 0.000 1.325 87 P CA 0.148 63.221 63.100 -0.045 0.000 0.850 87 P CB -0.031 31.640 31.700 -0.047 0.000 1.324 88 M N -3.044 116.544 119.600 -0.020 0.000 2.790 88 M HA 0.783 5.263 4.480 0.000 0.000 0.272 88 M C -2.331 173.964 176.300 -0.008 0.000 1.168 88 M CA -1.037 54.252 55.300 -0.018 0.000 0.829 88 M CB 1.840 34.429 32.600 -0.019 0.000 1.675 88 M HN -0.234 nan 8.290 nan 0.000 0.505 89 A N 0.440 123.255 122.820 -0.008 0.000 2.587 89 A HA 0.905 5.225 4.320 0.000 0.000 0.293 89 A C -1.155 176.424 177.584 -0.008 0.000 1.087 89 A CA -0.697 51.339 52.037 -0.002 0.000 0.692 89 A CB 2.093 21.098 19.000 0.009 0.000 1.291 89 A HN 0.792 nan 8.150 nan 0.000 0.407 90 T N 2.932 117.483 114.554 -0.005 0.000 2.771 90 T HA 0.526 4.876 4.350 0.000 0.000 0.281 90 T C -0.253 174.446 174.700 -0.002 0.000 0.982 90 T CA -0.328 61.767 62.100 -0.008 0.000 0.978 90 T CB 0.608 69.471 68.868 -0.009 0.000 0.930 90 T HN 0.504 nan 8.240 nan 0.000 0.447 91 M N 3.608 123.206 119.600 -0.003 0.000 2.238 91 M HA 0.496 4.976 4.480 0.000 0.000 0.350 91 M C -0.710 175.592 176.300 0.003 0.000 1.138 91 M CA -0.805 54.498 55.300 0.005 0.000 1.040 91 M CB 1.271 33.875 32.600 0.007 0.000 1.639 91 M HN 0.255 nan 8.290 nan 0.000 0.451 92 V N 1.679 121.597 119.914 0.007 0.000 2.525 92 V HA 0.646 4.766 4.120 0.000 0.000 0.299 92 V C 0.780 176.878 176.094 0.008 0.000 1.034 92 V CA 0.120 62.422 62.300 0.004 0.000 0.863 92 V CB 1.602 33.427 31.823 0.003 0.000 0.999 92 V HN 1.102 nan 8.190 nan 0.000 0.423 93 G N 4.992 113.795 108.800 0.006 0.000 2.205 93 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 93 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 93 G C 0.166 175.073 174.900 0.012 0.000 0.980 93 G CA 0.173 45.278 45.100 0.008 0.000 0.632 93 G HN 0.646 nan 8.290 nan 0.000 0.533 94 I N 2.050 122.630 120.570 0.017 0.000 2.329 94 I HA 0.270 4.440 4.170 0.000 0.000 0.295 94 I C 0.191 176.320 176.117 0.020 0.000 1.109 94 I CA 0.158 61.474 61.300 0.028 0.000 1.297 94 I CB 0.470 38.499 38.000 0.048 0.000 1.433 94 I HN 0.148 nan 8.210 nan 0.000 0.509 95 E N 7.549 127.759 120.200 0.017 0.000 2.145 95 E HA 0.595 4.945 4.350 0.000 0.000 0.270 95 E C -1.078 175.533 176.600 0.018 0.000 0.906 95 E CA -0.649 55.758 56.400 0.011 0.000 0.761 95 E CB 2.081 31.787 29.700 0.010 0.000 1.116 95 E HN 0.447 nan 8.360 nan 0.000 0.408 96 L N 2.085 123.317 121.223 0.016 0.000 2.362 96 L HA 0.398 4.738 4.340 0.000 0.000 0.271 96 L C -0.058 176.832 176.870 0.033 0.000 1.002 96 L CA -0.940 53.914 54.840 0.023 0.000 0.818 96 L CB 1.798 43.874 42.059 0.028 0.000 1.298 96 L HN 0.385 nan 8.230 nan 0.000 0.420 97 D N 3.137 123.558 120.400 0.036 0.000 2.317 97 D HA 0.231 4.871 4.640 0.000 0.000 0.252 97 D C -2.191 174.146 176.300 0.061 0.000 1.174 97 D CA -0.862 53.167 54.000 0.048 0.000 0.866 97 D CB 1.597 42.415 40.800 0.030 0.000 1.127 97 D HN 0.224 nan 8.370 nan 0.000 0.467 98 P HA 0.220 nan 4.420 nan 0.000 0.274 98 P C -2.477 174.844 177.300 0.035 0.000 1.246 98 P CA -1.006 62.160 63.100 0.111 0.000 0.795 98 P CB -0.072 31.741 31.700 0.188 0.000 1.006 99 P HA 0.313 nan 4.420 nan 0.000 0.279 99 P C -1.287 176.033 177.300 0.033 0.000 1.252 99 P CA -0.363 62.752 63.100 0.026 0.000 0.811 99 P CB 0.573 32.253 31.700 -0.034 0.000 1.035 100 V N -1.338 118.622 119.914 0.077 0.000 2.823 100 V HA 0.701 4.821 4.120 0.000 0.000 0.312 100 V C -0.328 175.670 176.094 -0.160 0.000 1.072 100 V CA -0.546 61.699 62.300 -0.090 0.000 0.937 100 V CB 1.868 33.565 31.823 -0.211 0.000 1.013 100 V HN 0.498 nan 8.190 nan 0.000 0.430 101 T N 3.577 117.938 114.554 -0.323 0.000 2.812 101 T HA 0.725 5.075 4.350 0.000 0.000 0.282 101 T C -0.918 173.522 174.700 -0.433 0.000 0.990 101 T CA -0.005 61.961 62.100 -0.223 0.000 0.960 101 T CB 0.814 69.639 68.868 -0.072 0.000 0.948 101 T HN 0.433 nan 8.240 nan 0.000 0.438 102 F N 2.071 122.153 119.950 0.220 0.000 2.450 102 F HA 0.710 5.237 4.527 0.000 0.000 0.332 102 F C 0.643 176.542 175.800 0.164 0.000 1.093 102 F CA -1.066 57.048 58.000 0.191 0.000 1.003 102 F CB 1.554 40.691 39.000 0.229 0.000 1.151 102 F HN 0.236 nan 8.300 nan 0.000 0.474 103 R N 2.207 122.872 120.500 0.275 0.000 2.621 103 R HA 0.538 4.878 4.340 0.000 0.000 0.284 103 R C -1.713 174.687 176.300 0.166 0.000 0.998 103 R CA -1.019 55.194 56.100 0.187 0.000 0.895 103 R CB 1.381 31.749 30.300 0.113 0.000 1.195 103 R HN 0.639 nan 8.270 nan 0.000 0.450 104 L N 5.038 126.342 121.223 0.136 0.000 2.448 104 L HA 0.125 4.465 4.340 0.000 0.000 0.278 104 L C 1.414 178.327 176.870 0.071 0.000 1.201 104 L CA 0.673 55.574 54.840 0.102 0.000 1.036 104 L CB 0.169 42.281 42.059 0.087 0.000 1.325 104 L HN 0.736 nan 8.230 nan 0.000 0.441 105 K N 2.698 123.140 120.400 0.070 0.000 2.074 105 K HA -0.082 4.238 4.320 0.000 0.000 0.209 105 K C 0.424 177.042 176.600 0.030 0.000 1.048 105 K CA 1.415 57.731 56.287 0.048 0.000 0.926 105 K CB 0.194 32.723 32.500 0.049 0.000 0.713 105 K HN 0.644 nan 8.250 nan 0.000 0.444 106 A N -0.788 122.048 122.820 0.026 0.000 2.572 106 A HA 0.612 4.932 4.320 0.000 0.000 0.295 106 A C -0.430 177.091 177.584 -0.104 0.000 1.072 106 A CA -0.212 51.815 52.037 -0.017 0.000 0.691 106 A CB 1.656 20.662 19.000 0.011 0.000 1.291 106 A HN 0.482 nan 8.150 nan 0.000 0.404 107 G N -0.345 108.325 108.800 -0.216 0.000 2.603 107 G HA2 0.328 4.288 3.960 0.000 0.000 0.686 107 G HA3 0.328 4.288 3.960 0.000 0.000 0.686 107 G C 0.472 175.212 174.900 -0.266 0.000 1.286 107 G CA 0.408 45.199 45.100 -0.514 0.000 0.871 107 G HN 2.238 nan 8.290 nan 0.000 0.568 108 S N -0.817 114.743 115.700 -0.233 0.000 2.549 108 S HA 0.569 5.039 4.470 0.000 0.000 0.225 108 S C 1.945 176.583 174.600 0.064 0.000 1.039 108 S CA 1.243 59.422 58.200 -0.036 0.000 0.942 108 S CB 0.444 63.628 63.200 -0.027 0.000 0.881 108 S HN 2.959 nan 8.310 nan 0.000 0.503 109 G N 2.151 111.093 108.800 0.236 0.000 2.698 109 G HA2 -0.132 3.828 3.960 0.000 0.000 0.233 109 G HA3 -0.132 3.828 3.960 0.000 0.000 0.233 109 G C -3.055 171.843 174.900 -0.003 0.000 1.352 109 G CA -0.528 44.627 45.100 0.090 0.000 0.879 109 G HN 0.484 nan 8.290 nan 0.000 0.567 110 P HA 0.416 nan 4.420 nan 0.000 0.266 110 P C -0.085 176.926 177.300 -0.482 0.000 1.195 110 P CA 0.009 62.919 63.100 -0.316 0.000 0.768 110 P CB 0.681 32.124 31.700 -0.429 0.000 0.838 111 L N 3.763 124.685 121.223 -0.502 0.000 2.381 111 L HA 0.483 4.823 4.340 0.000 0.000 0.274 111 L C -1.280 175.256 176.870 -0.557 0.000 0.988 111 L CA -0.865 53.687 54.840 -0.480 0.000 0.824 111 L CB 0.971 42.919 42.059 -0.185 0.000 1.263 111 L HN 0.277 nan 8.230 nan 0.000 0.410 112 Y N 5.062 125.268 120.300 -0.157 0.000 2.323 112 Y HA 0.551 5.101 4.550 0.000 0.000 0.331 112 Y C 0.199 175.946 175.900 -0.256 0.000 1.092 112 Y CA -0.718 57.248 58.100 -0.224 0.000 1.150 112 Y CB 1.427 39.758 38.460 -0.215 0.000 1.200 112 Y HN 0.344 nan 8.280 nan 0.000 0.472 113 I N 2.547 122.989 120.570 -0.214 0.000 2.530 113 I HA 0.470 4.640 4.170 0.000 0.000 0.297 113 I C -0.348 175.549 176.117 -0.366 0.000 1.011 113 I CA -0.684 60.440 61.300 -0.294 0.000 1.107 113 I CB 2.109 39.844 38.000 -0.442 0.000 1.285 113 I HN 0.663 nan 8.210 nan 0.000 0.436 114 S N 3.292 118.858 115.700 -0.223 0.000 2.599 114 S HA 0.990 5.460 4.470 0.000 0.000 0.294 114 S C -0.532 174.064 174.600 -0.006 0.000 1.094 114 S CA -0.570 57.515 58.200 -0.193 0.000 0.931 114 S CB 2.583 65.683 63.200 -0.167 0.000 1.093 114 S HN 1.016 nan 8.310 nan 0.000 0.488 115 G N 0.122 108.980 108.800 0.098 0.000 2.550 115 G HA2 0.592 4.552 3.960 0.000 0.000 0.293 115 G HA3 0.592 4.552 3.960 0.000 0.000 0.293 115 G C -2.335 172.564 174.900 -0.002 0.000 1.402 115 G CA -0.776 44.380 45.100 0.093 0.000 0.784 115 G HN 0.767 nan 8.290 nan 0.000 0.482 116 Q N -0.511 119.209 119.800 -0.133 0.000 2.345 116 Q HA 0.368 4.708 4.340 0.000 0.000 0.275 116 Q C -1.352 174.485 176.000 -0.271 0.000 1.063 116 Q CA -0.889 54.808 55.803 -0.177 0.000 0.819 116 Q CB 2.497 31.195 28.738 -0.066 0.000 1.356 116 Q HN 0.742 nan 8.270 nan 0.000 0.418 117 H N -0.102 118.941 119.070 -0.045 0.000 2.764 117 H HA 0.420 4.976 4.556 0.000 0.000 0.341 117 H C -0.410 174.848 175.328 -0.117 0.000 1.072 117 H CA -0.177 55.835 56.048 -0.059 0.000 1.444 117 H CB 0.918 30.690 29.762 0.015 0.000 1.458 117 H HN 0.193 nan 8.280 nan 0.000 0.572 118 V N 1.348 121.249 119.914 -0.020 0.000 3.188 118 V HA 0.703 4.823 4.120 0.000 0.000 0.305 118 V C -0.474 175.590 176.094 -0.049 0.000 1.232 118 V CA -0.609 61.653 62.300 -0.063 0.000 1.043 118 V CB 2.026 33.832 31.823 -0.028 0.000 1.068 118 V HN 1.032 nan 8.190 nan 0.000 0.439 119 A N 0.000 122.801 122.820 -0.031 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.063 52.037 0.043 0.000 0.836 119 A CB 0.000 19.017 19.000 0.029 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486