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_B DATA FIRST_RESID 67 DATA SEQUENCE SEATFQFTVE RFXXXXXXVL SPPCFVRNLP WKIMVMPRXX XXXXXXXXVG DATA SEQUENCE FFLQCNAESX XXSWSCHAQA VLKIINXXXX XXXFSRRISH LFFHKENDWG DATA SEQUENCE FSNFMAWSEX XXXXXXXXXX XXVTFEVFVQ 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 0.000 174.576 174.600 -0.040 0.000 1.055 67 S CA 0.000 58.202 58.200 0.004 0.000 1.107 67 S CB 0.000 63.215 63.200 0.025 0.000 0.593 68 E N 0.447 120.635 120.200 -0.021 0.000 2.401 68 E HA 0.750 5.101 4.350 0.002 0.000 0.280 68 E C -0.937 175.701 176.600 0.062 0.000 1.039 68 E CA -0.708 55.663 56.400 -0.047 0.000 0.814 68 E CB 1.396 31.156 29.700 0.101 0.000 1.275 68 E HN 0.846 nan 8.360 nan 0.000 0.448 69 A N 0.984 123.846 122.820 0.071 0.000 2.586 69 A HA 0.696 5.017 4.320 0.002 0.000 0.291 69 A C -1.236 176.547 177.584 0.331 0.000 1.062 69 A CA -0.643 51.517 52.037 0.206 0.000 0.666 69 A CB 1.942 21.013 19.000 0.118 0.000 1.281 69 A HN 0.491 nan 8.150 nan 0.000 0.421 70 T N 1.178 115.953 114.554 0.368 0.000 2.863 70 T HA 0.803 5.154 4.350 0.002 0.000 0.285 70 T C -0.935 173.972 174.700 0.345 0.000 1.009 70 T CA -0.101 62.193 62.100 0.323 0.000 0.989 70 T CB 0.825 69.831 68.868 0.231 0.000 1.004 70 T HN 1.378 nan 8.240 nan 0.000 0.455 71 F N -0.101 119.936 119.950 0.144 0.000 2.654 71 F HA 0.694 5.222 4.527 0.001 0.000 0.308 71 F C -0.936 174.978 175.800 0.189 0.000 1.108 71 F CA -1.256 56.832 58.000 0.146 0.000 0.957 71 F CB 1.365 40.444 39.000 0.133 0.000 1.309 71 F HN 0.291 nan 8.300 nan 0.000 0.446 72 Q N 2.115 122.093 119.800 0.296 0.000 2.297 72 Q HA 0.563 4.904 4.340 0.002 0.000 0.269 72 Q C -1.904 174.355 176.000 0.432 0.000 1.051 72 Q CA -0.735 55.211 55.803 0.238 0.000 0.869 72 Q CB 2.995 31.828 28.738 0.158 0.000 1.346 72 Q HN 0.806 nan 8.270 nan 0.000 0.457 73 F N 0.654 120.715 119.950 0.186 0.000 2.941 73 F HA 0.244 4.773 4.527 0.002 0.000 0.359 73 F C -1.126 174.789 175.800 0.192 0.000 1.231 73 F CA -0.549 57.575 58.000 0.207 0.000 1.089 73 F CB 1.389 40.522 39.000 0.222 0.000 1.407 73 F HN 0.321 nan 8.300 nan 0.000 0.538 74 T N 5.823 120.242 114.554 -0.225 0.000 2.738 74 T HA 0.397 4.748 4.350 0.002 0.000 0.294 74 T C -0.180 174.207 174.700 -0.523 0.000 0.914 74 T CA -0.258 61.666 62.100 -0.294 0.000 1.052 74 T CB 0.399 69.183 68.868 -0.139 0.000 0.897 74 T HN 0.283 nan 8.240 nan 0.000 0.522 75 V N 5.098 124.737 119.914 -0.460 0.000 2.385 75 V HA 0.223 4.344 4.120 0.002 0.000 0.269 75 V C 0.713 176.749 176.094 -0.097 0.000 1.043 75 V CA -0.951 61.141 62.300 -0.346 0.000 0.906 75 V CB 0.456 32.210 31.823 -0.116 0.000 0.995 75 V HN 0.784 nan 8.190 nan 0.000 0.467 76 E N 5.521 125.684 120.200 -0.061 0.000 2.373 76 E HA 0.312 4.663 4.350 0.002 0.000 0.263 76 E C 0.020 176.653 176.600 0.054 0.000 1.073 76 E CA -0.665 55.733 56.400 -0.004 0.000 0.894 76 E CB 0.405 30.104 29.700 -0.000 0.000 1.008 76 E HN 0.614 nan 8.360 nan 0.000 0.420 77 R N 0.506 121.044 120.500 0.064 0.000 3.333 77 R HA -0.238 4.103 4.340 0.002 0.000 0.256 77 R C -0.254 176.129 176.300 0.140 0.000 1.010 77 R CA 0.358 56.510 56.100 0.086 0.000 0.680 77 R CB -3.141 27.195 30.300 0.060 0.000 1.102 77 R HN 0.575 nan 8.270 nan 0.000 0.440 86 L N 1.141 122.398 121.223 0.055 0.000 2.397 86 L HA 0.830 5.171 4.340 0.002 0.000 0.266 86 L C 0.599 177.184 176.870 -0.474 0.000 1.040 86 L CA 0.201 54.978 54.840 -0.105 0.000 0.800 86 L CB 2.039 44.050 42.059 -0.080 0.000 1.324 86 L HN 0.497 nan 8.230 nan 0.000 0.469 87 S N -0.110 115.126 115.700 -0.773 0.000 2.766 87 S HA 0.653 5.124 4.470 0.002 0.000 0.307 87 S C -2.727 171.585 174.600 -0.480 0.000 1.121 87 S CA -1.440 55.932 58.200 -1.381 0.000 0.980 87 S CB 1.748 64.166 63.200 -1.303 0.000 1.159 87 S HN 0.225 nan 8.310 nan 0.000 0.546 88 P HA 0.347 nan 4.420 nan 0.000 0.275 88 P C -2.521 174.708 177.300 -0.118 0.000 1.228 88 P CA -1.323 61.737 63.100 -0.067 0.000 0.786 88 P CB 0.063 31.802 31.700 0.065 0.000 0.927 89 P HA 0.043 nan 4.420 nan 0.000 0.276 89 P C -0.809 176.425 177.300 -0.110 0.000 1.230 89 P CA 0.042 63.046 63.100 -0.160 0.000 0.776 89 P CB 0.582 32.216 31.700 -0.109 0.000 0.888 90 C N 5.620 124.715 119.300 -0.341 0.000 2.345 90 C HA 0.605 5.066 4.460 0.002 0.000 0.323 90 C C -0.748 174.233 174.990 -0.015 0.000 1.276 90 C CA -0.656 58.212 59.018 -0.250 0.000 1.543 90 C CB -0.915 26.275 27.740 -0.917 0.000 2.211 90 C HN 0.416 nan 8.230 nan 0.000 0.493 91 F N 5.553 125.482 119.950 -0.035 0.000 2.334 91 F HA 0.511 5.039 4.527 0.001 0.000 0.367 91 F C 0.299 176.144 175.800 0.074 0.000 1.115 91 F CA -0.393 57.648 58.000 0.067 0.000 1.116 91 F CB 1.308 40.312 39.000 0.006 0.000 1.230 91 F HN 0.307 nan 8.300 nan 0.000 0.484 92 V N 4.825 124.907 119.914 0.280 0.000 2.448 92 V HA 0.481 4.601 4.120 0.002 0.000 0.295 92 V C 0.235 176.470 176.094 0.234 0.000 1.025 92 V CA -1.146 61.208 62.300 0.089 0.000 0.859 92 V CB 1.597 33.222 31.823 -0.329 0.000 0.988 92 V HN 0.679 nan 8.190 nan 0.000 0.431 93 R N 3.589 124.174 120.500 0.141 0.000 3.651 93 R HA -0.219 4.122 4.340 0.002 0.000 0.292 93 R C 0.932 177.309 176.300 0.129 0.000 1.161 93 R CA 0.898 57.075 56.100 0.128 0.000 0.787 93 R CB -2.078 28.309 30.300 0.146 0.000 1.249 93 R HN 1.174 nan 8.270 nan 0.000 0.476 94 N N -1.652 117.145 118.700 0.162 0.000 2.955 94 N HA -0.232 4.509 4.740 0.002 0.000 0.230 94 N C -0.657 174.935 175.510 0.136 0.000 0.891 94 N CA 1.851 55.004 53.050 0.172 0.000 1.002 94 N CB -0.678 37.861 38.487 0.086 0.000 1.063 94 N HN 0.342 nan 8.380 nan 0.000 0.601 95 L N 0.442 121.673 121.223 0.014 0.000 2.357 95 L HA 0.578 4.919 4.340 0.002 0.000 0.273 95 L C -2.010 174.489 176.870 -0.618 0.000 1.080 95 L CA -1.703 52.943 54.840 -0.324 0.000 0.803 95 L CB 0.804 42.584 42.059 -0.465 0.000 1.174 95 L HN -0.070 nan 8.230 nan 0.000 0.443 96 P HA 0.119 nan 4.420 nan 0.000 0.282 96 P C -1.485 175.317 177.300 -0.831 0.000 1.274 96 P CA -0.255 62.116 63.100 -1.215 0.000 0.770 96 P CB 0.266 31.396 31.700 -0.950 0.000 0.867 97 W N 4.140 125.075 121.300 -0.608 0.000 2.573 97 W HA 0.537 5.198 4.660 0.001 0.000 0.326 97 W C 0.272 176.549 176.519 -0.403 0.000 1.049 97 W CA -0.270 56.833 57.345 -0.404 0.000 1.220 97 W CB 1.813 31.073 29.460 -0.334 0.000 1.373 97 W HN 0.098 nan 8.180 nan 0.000 0.507 98 K N 2.845 123.312 120.400 0.111 0.000 2.508 98 K HA 0.541 4.862 4.320 0.002 0.000 0.260 98 K C -1.161 175.664 176.600 0.374 0.000 0.949 98 K CA -1.050 55.317 56.287 0.134 0.000 0.834 98 K CB 2.639 35.108 32.500 -0.051 0.000 1.365 98 K HN 0.334 nan 8.250 nan 0.000 0.437 99 I N 2.759 123.540 120.570 0.353 0.000 2.304 99 I HA 0.255 4.426 4.170 0.002 0.000 0.291 99 I C -0.281 175.883 176.117 0.079 0.000 1.018 99 I CA -0.290 61.201 61.300 0.319 0.000 1.260 99 I CB 0.926 39.112 38.000 0.310 0.000 1.390 99 I HN 0.412 nan 8.210 nan 0.000 0.475 100 M N 8.260 127.983 119.600 0.206 0.000 2.205 100 M HA 0.489 4.969 4.480 0.002 0.000 0.344 100 M C -1.118 175.273 176.300 0.151 0.000 1.085 100 M CA -0.753 54.651 55.300 0.173 0.000 1.001 100 M CB 1.308 34.068 32.600 0.267 0.000 1.626 100 M HN 0.401 nan 8.290 nan 0.000 0.442 101 V N 5.065 124.997 119.914 0.029 0.000 2.525 101 V HA 0.739 4.860 4.120 0.002 0.000 0.299 101 V C -0.760 175.426 176.094 0.153 0.000 1.034 101 V CA -0.803 61.450 62.300 -0.078 0.000 0.863 101 V CB 1.642 33.071 31.823 -0.656 0.000 0.999 101 V HN 0.950 nan 8.190 nan 0.000 0.423 102 M N 3.682 123.455 119.600 0.288 0.000 2.470 102 M HA 0.721 5.202 4.480 0.002 0.000 0.285 102 M C -3.287 173.213 176.300 0.333 0.000 1.213 102 M CA -1.766 53.704 55.300 0.283 0.000 0.901 102 M CB 2.156 34.871 32.600 0.192 0.000 1.718 102 M HN 0.414 nan 8.290 nan 0.000 0.469 103 P HA 0.129 nan 4.420 nan 0.000 0.267 103 P C 0.119 177.309 177.300 -0.184 0.000 1.205 103 P CA 0.196 63.025 63.100 -0.453 0.000 0.765 103 P CB 0.781 31.864 31.700 -1.027 0.000 0.828 116 G N 3.647 112.722 108.800 0.457 0.000 2.356 116 G HA2 0.600 4.560 3.960 0.002 0.000 0.312 116 G HA3 0.600 4.560 3.960 0.002 0.000 0.312 116 G C -1.154 173.789 174.900 0.073 0.000 1.096 116 G CA -0.305 44.954 45.100 0.265 0.000 0.950 116 G HN 0.472 nan 8.290 nan 0.000 0.428 117 F N 4.196 123.915 119.950 -0.385 0.000 2.375 117 F HA 0.710 5.238 4.527 0.002 0.000 0.361 117 F C -1.307 174.227 175.800 -0.443 0.000 1.117 117 F CA -2.551 55.270 58.000 -0.298 0.000 1.037 117 F CB 0.701 39.566 39.000 -0.226 0.000 1.192 117 F HN 0.294 nan 8.300 nan 0.000 0.452 118 F N 5.912 126.215 119.950 0.588 0.000 2.540 118 F HA 0.457 4.985 4.527 0.001 0.000 0.317 118 F C -0.642 175.422 175.800 0.440 0.000 1.104 118 F CA -0.946 57.299 58.000 0.408 0.000 0.913 118 F CB 1.868 41.020 39.000 0.254 0.000 1.170 118 F HN 0.199 nan 8.300 nan 0.000 0.450 119 L N 3.875 125.471 121.223 0.622 0.000 2.257 119 L HA 0.406 4.747 4.340 0.002 0.000 0.290 119 L C -0.423 176.819 176.870 0.620 0.000 1.044 119 L CA -0.291 54.907 54.840 0.597 0.000 0.810 119 L CB 1.197 43.602 42.059 0.576 0.000 1.193 119 L HN 0.753 nan 8.230 nan 0.000 0.425 120 Q N 4.209 124.267 119.800 0.430 0.000 2.193 120 Q HA 0.439 4.780 4.340 0.002 0.000 0.246 120 Q C -1.486 174.503 176.000 -0.018 0.000 0.959 120 Q CA -0.573 55.391 55.803 0.269 0.000 0.904 120 Q CB 2.267 31.089 28.738 0.139 0.000 1.238 120 Q HN 0.728 nan 8.270 nan 0.000 0.469 121 C N 3.405 122.586 119.300 -0.199 0.000 2.871 121 C HA 0.358 4.819 4.460 0.002 0.000 0.378 121 C C -0.888 173.766 174.990 -0.559 0.000 1.052 121 C CA -0.377 58.149 59.018 -0.821 0.000 1.250 121 C CB 0.270 27.139 27.740 -1.452 0.000 1.689 121 C HN 1.138 nan 8.230 nan 0.000 0.506 122 N N 2.599 120.831 118.700 -0.779 0.000 2.686 122 N HA -0.207 4.534 4.740 0.002 0.000 0.261 122 N C 0.848 176.139 175.510 -0.366 0.000 1.001 122 N CA 1.079 53.654 53.050 -0.791 0.000 0.764 122 N CB -0.499 37.018 38.487 -1.617 0.000 0.898 122 N HN 1.013 nan 8.380 nan 0.000 0.544 123 A N 0.228 122.930 122.820 -0.197 0.000 2.067 123 A HA -0.027 4.294 4.320 0.002 0.000 0.217 123 A C 0.595 178.156 177.584 -0.038 0.000 1.156 123 A CA 0.817 52.832 52.037 -0.036 0.000 0.683 123 A CB 0.102 19.079 19.000 -0.038 0.000 0.808 123 A HN 0.583 nan 8.150 nan 0.000 0.455 124 E N 0.457 120.589 120.200 -0.114 0.000 2.014 124 E HA 0.516 4.866 4.350 0.002 0.000 0.275 124 E C -0.651 175.888 176.600 -0.102 0.000 0.997 124 E CA -0.180 56.168 56.400 -0.086 0.000 0.804 124 E CB 0.590 30.230 29.700 -0.099 0.000 1.090 124 E HN 0.236 nan 8.360 nan 0.000 0.401 130 W N 2.478 123.851 121.300 0.121 0.000 2.492 130 W HA 0.856 5.517 4.660 0.001 0.000 0.373 130 W C -0.087 176.544 176.519 0.186 0.000 1.323 130 W CA -0.323 57.094 57.345 0.119 0.000 1.406 130 W CB 0.148 29.652 29.460 0.073 0.000 1.398 130 W HN 0.374 nan 8.180 nan 0.000 0.671 131 S N -0.265 115.645 115.700 0.349 0.000 2.611 131 S HA 0.496 4.967 4.470 0.002 0.000 0.270 131 S C -1.734 173.115 174.600 0.416 0.000 1.131 131 S CA -0.752 57.529 58.200 0.136 0.000 0.826 131 S CB 1.175 64.354 63.200 -0.035 0.000 1.095 131 S HN 1.198 nan 8.310 nan 0.000 0.461 132 C N 2.310 121.838 119.300 0.380 0.000 2.928 132 C HA 0.565 5.026 4.460 0.002 0.000 0.396 132 C C -0.906 174.318 174.990 0.390 0.000 1.052 132 C CA -0.278 58.968 59.018 0.380 0.000 1.251 132 C CB -0.470 27.515 27.740 0.407 0.000 1.684 132 C HN 1.215 nan 8.230 nan 0.000 0.501 133 H N 3.991 123.179 119.070 0.197 0.000 3.086 133 H HA 0.573 5.130 4.556 0.002 0.000 0.265 133 H C 0.144 175.587 175.328 0.191 0.000 1.092 133 H CA 1.403 57.547 56.048 0.160 0.000 1.487 133 H CB 0.637 30.446 29.762 0.079 0.000 1.514 133 H HN 0.958 nan 8.280 nan 0.000 0.497 134 A N 5.070 127.884 122.820 -0.009 0.000 2.413 134 A HA 0.518 4.839 4.320 0.002 0.000 0.307 134 A C -0.901 176.624 177.584 -0.098 0.000 1.087 134 A CA -0.891 51.103 52.037 -0.071 0.000 0.750 134 A CB 1.760 20.772 19.000 0.021 0.000 1.296 134 A HN 0.692 nan 8.150 nan 0.000 0.423 135 Q N -0.287 119.420 119.800 -0.154 0.000 2.377 135 Q HA 0.723 5.064 4.340 0.002 0.000 0.271 135 Q C -0.936 174.994 176.000 -0.118 0.000 1.077 135 Q CA -0.511 55.248 55.803 -0.074 0.000 0.820 135 Q CB 2.343 31.035 28.738 -0.077 0.000 1.347 135 Q HN 1.150 nan 8.270 nan 0.000 0.444 136 A N 1.416 124.231 122.820 -0.008 0.000 2.606 136 A HA 0.639 4.960 4.320 0.002 0.000 0.293 136 A C -1.489 176.127 177.584 0.052 0.000 1.082 136 A CA -0.476 51.525 52.037 -0.060 0.000 0.685 136 A CB 1.633 20.624 19.000 -0.015 0.000 1.284 136 A HN 0.350 nan 8.150 nan 0.000 0.408 137 V N 2.524 122.467 119.914 0.048 0.000 2.284 137 V HA 0.302 4.423 4.120 0.002 0.000 0.274 137 V C -0.286 175.822 176.094 0.024 0.000 1.023 137 V CA -0.177 62.175 62.300 0.088 0.000 0.808 137 V CB 0.622 32.530 31.823 0.141 0.000 1.035 137 V HN 0.681 nan 8.190 nan 0.000 0.445 138 L N 4.807 126.017 121.223 -0.021 0.000 2.367 138 L HA 0.517 4.858 4.340 0.002 0.000 0.275 138 L C 0.194 177.049 176.870 -0.025 0.000 1.129 138 L CA 0.190 54.845 54.840 -0.309 0.000 0.839 138 L CB 0.604 42.263 42.059 -0.666 0.000 1.133 138 L HN 0.550 nan 8.230 nan 0.000 0.453 139 K N 4.623 125.055 120.400 0.052 0.000 2.525 139 K HA 0.539 4.860 4.320 0.002 0.000 0.254 139 K C -1.525 175.260 176.600 0.308 0.000 0.934 139 K CA -0.602 55.840 56.287 0.259 0.000 0.802 139 K CB 2.072 34.648 32.500 0.126 0.000 1.295 139 K HN 0.511 nan 8.250 nan 0.000 0.433 140 I N 5.586 126.316 120.570 0.268 0.000 2.339 140 I HA 0.165 4.336 4.170 0.002 0.000 0.290 140 I C 1.042 177.211 176.117 0.087 0.000 0.994 140 I CA -0.688 60.581 61.300 -0.051 0.000 1.191 140 I CB 1.436 39.274 38.000 -0.270 0.000 1.343 140 I HN 0.657 nan 8.210 nan 0.000 0.458 141 I N 4.571 125.109 120.570 -0.053 0.000 2.394 141 I HA -0.133 4.038 4.170 0.002 0.000 0.251 141 I C 0.768 176.734 176.117 -0.253 0.000 1.136 141 I CA 1.045 62.366 61.300 0.036 0.000 1.425 141 I CB -0.748 37.237 38.000 -0.025 0.000 1.079 141 I HN 0.752 nan 8.210 nan 0.000 0.425 151 S N 1.021 116.890 115.700 0.282 0.000 2.536 151 S HA 0.808 5.279 4.470 0.002 0.000 0.298 151 S C -1.265 173.287 174.600 -0.081 0.000 1.083 151 S CA -0.498 57.766 58.200 0.107 0.000 0.995 151 S CB 2.512 65.665 63.200 -0.079 0.000 1.058 151 S HN 0.334 nan 8.310 nan 0.000 0.488 152 R N 1.338 121.787 120.500 -0.085 0.000 2.879 152 R HA 0.183 4.524 4.340 0.002 0.000 0.291 152 R C -1.036 175.289 176.300 0.042 0.000 1.246 152 R CA -0.499 55.457 56.100 -0.240 0.000 1.083 152 R CB 1.300 31.057 30.300 -0.904 0.000 1.274 152 R HN 0.797 nan 8.270 nan 0.000 0.393 153 R N 3.027 123.605 120.500 0.130 0.000 2.543 153 R HA 0.699 5.040 4.340 0.002 0.000 0.268 153 R C 0.105 176.592 176.300 0.311 0.000 1.067 153 R CA -0.642 55.585 56.100 0.212 0.000 1.142 153 R CB 0.792 31.175 30.300 0.139 0.000 1.110 153 R HN 0.513 nan 8.270 nan 0.000 0.549 154 I N -2.585 118.146 120.570 0.269 0.000 2.892 154 I HA 0.589 4.760 4.170 0.002 0.000 0.306 154 I C -0.869 175.401 176.117 0.255 0.000 1.078 154 I CA -1.015 60.459 61.300 0.290 0.000 1.032 154 I CB 2.636 40.870 38.000 0.390 0.000 1.229 154 I HN 0.595 nan 8.210 nan 0.000 0.435 155 S N 2.098 117.956 115.700 0.263 0.000 2.779 155 S HA 0.587 5.058 4.470 0.002 0.000 0.293 155 S C -1.309 173.389 174.600 0.163 0.000 1.150 155 S CA -0.270 58.031 58.200 0.168 0.000 1.057 155 S CB 0.220 63.509 63.200 0.147 0.000 1.021 155 S HN 0.862 nan 8.310 nan 0.000 0.485 156 H N 2.884 121.916 119.070 -0.062 0.000 2.996 156 H HA 0.595 5.152 4.556 0.002 0.000 0.368 156 H C -1.643 173.625 175.328 -0.100 0.000 1.185 156 H CA -0.613 55.208 56.048 -0.378 0.000 1.160 156 H CB 1.257 30.308 29.762 -1.186 0.000 1.820 156 H HN 0.537 nan 8.280 nan 0.000 0.547 157 L N 4.937 125.669 121.223 -0.818 0.000 2.270 157 L HA 0.408 4.749 4.340 0.002 0.000 0.286 157 L C -1.429 174.961 176.870 -0.801 0.000 1.059 157 L CA -0.096 54.487 54.840 -0.429 0.000 0.839 157 L CB -0.656 41.201 42.059 -0.337 0.000 1.221 157 L HN 0.423 nan 8.230 nan 0.000 0.431 158 F N 6.210 125.961 119.950 -0.331 0.000 2.429 158 F HA 0.558 5.086 4.527 0.001 0.000 0.348 158 F C 0.246 175.964 175.800 -0.136 0.000 1.109 158 F CA 0.078 58.036 58.000 -0.069 0.000 1.232 158 F CB 0.765 39.898 39.000 0.222 0.000 1.157 158 F HN 0.487 nan 8.300 nan 0.000 0.564 159 F N -1.080 118.508 119.950 -0.604 0.000 2.877 159 F HA 0.306 4.834 4.527 0.002 0.000 0.319 159 F C 0.793 176.039 175.800 -0.924 0.000 1.174 159 F CA -1.741 55.423 58.000 -1.392 0.000 0.903 159 F CB 0.231 38.749 39.000 -0.802 0.000 1.357 159 F HN 0.496 nan 8.300 nan 0.000 0.472 160 H N 0.116 118.507 119.070 -1.131 0.000 2.362 160 H HA -0.069 4.488 4.556 0.002 0.000 0.294 160 H C 1.163 176.162 175.328 -0.548 0.000 1.113 160 H CA 2.452 58.230 56.048 -0.451 0.000 1.253 160 H CB -0.131 29.494 29.762 -0.228 0.000 1.363 160 H HN 0.413 nan 8.280 nan 0.000 0.494 161 K N 0.974 120.308 120.400 -1.777 0.000 1.964 161 K HA -0.062 4.259 4.320 0.002 0.000 0.218 161 K C 0.718 176.907 176.600 -0.686 0.000 1.043 161 K CA 1.409 56.980 56.287 -1.193 0.000 0.966 161 K CB -0.345 31.369 32.500 -1.310 0.000 0.739 161 K HN 0.572 nan 8.250 nan 0.000 0.443 162 E N 2.342 122.105 120.200 -0.729 0.000 1.892 162 E HA 0.026 4.377 4.350 0.002 0.000 0.271 162 E C 0.245 176.827 176.600 -0.031 0.000 1.146 162 E CA -0.191 56.114 56.400 -0.159 0.000 1.096 162 E CB -0.492 29.272 29.700 0.106 0.000 1.155 162 E HN 0.373 nan 8.360 nan 0.000 0.458 163 N N 1.900 120.632 118.700 0.054 0.000 2.276 163 N HA -0.035 4.706 4.740 0.002 0.000 0.212 163 N C -0.795 174.993 175.510 0.464 0.000 1.127 163 N CA -0.210 53.053 53.050 0.355 0.000 0.834 163 N CB 0.096 38.817 38.487 0.391 0.000 1.014 163 N HN 0.231 nan 8.380 nan 0.000 0.491 164 D N -1.298 119.342 120.400 0.399 0.000 2.931 164 D HA 0.194 4.835 4.640 0.002 0.000 0.215 164 D C -1.692 174.905 176.300 0.495 0.000 1.297 164 D CA -0.630 53.667 54.000 0.494 0.000 0.892 164 D CB 0.639 41.606 40.800 0.279 0.000 1.642 164 D HN 0.171 nan 8.370 nan 0.000 0.560 165 W N 2.364 123.863 121.300 0.332 0.000 2.882 165 W HA 0.649 5.310 4.660 0.002 0.000 0.345 165 W C -0.259 176.439 176.519 0.299 0.000 1.125 165 W CA -0.359 57.042 57.345 0.094 0.000 1.167 165 W CB 2.225 31.510 29.460 -0.292 0.000 1.431 165 W HN 0.874 nan 8.180 nan 0.000 0.543 166 G N 1.134 109.886 108.800 -0.080 0.000 2.367 166 G HA2 0.241 4.202 3.960 0.002 0.000 0.272 166 G HA3 0.241 4.202 3.960 0.002 0.000 0.272 166 G C -2.420 172.093 174.900 -0.644 0.000 1.271 166 G CA -0.954 44.013 45.100 -0.222 0.000 0.893 166 G HN 0.259 nan 8.290 nan 0.000 0.485 167 F N 0.944 120.654 119.950 -0.400 0.000 2.426 167 F HA 0.643 5.171 4.527 0.001 0.000 0.348 167 F C 1.428 176.985 175.800 -0.404 0.000 1.124 167 F CA -0.192 57.637 58.000 -0.285 0.000 1.008 167 F CB 2.187 41.119 39.000 -0.113 0.000 1.139 167 F HN 0.384 nan 8.300 nan 0.000 0.452 168 S N 1.807 117.524 115.700 0.029 0.000 2.447 168 S HA -0.131 4.340 4.470 0.002 0.000 0.233 168 S C 0.677 175.399 174.600 0.203 0.000 1.006 168 S CA 0.937 59.282 58.200 0.242 0.000 0.957 168 S CB -0.418 62.955 63.200 0.289 0.000 0.773 168 S HN 0.709 nan 8.310 nan 0.000 0.507 169 N N -0.270 118.546 118.700 0.194 0.000 2.762 169 N HA 0.163 4.904 4.740 0.002 0.000 0.252 169 N C -0.105 175.523 175.510 0.197 0.000 1.269 169 N CA -0.163 53.010 53.050 0.205 0.000 0.799 169 N CB 0.182 38.756 38.487 0.145 0.000 1.173 169 N HN 0.207 nan 8.380 nan 0.000 0.516 170 F N 4.294 124.308 119.950 0.107 0.000 2.187 170 F HA 0.195 4.723 4.527 0.001 0.000 0.295 170 F C 0.604 176.406 175.800 0.004 0.000 1.091 170 F CA 1.224 59.231 58.000 0.012 0.000 1.308 170 F CB 0.299 39.386 39.000 0.146 0.000 1.030 170 F HN 0.427 nan 8.300 nan 0.000 0.487 171 M N -1.499 118.308 119.600 0.345 0.000 3.147 171 M HA 0.538 5.019 4.480 0.002 0.000 0.276 171 M C -1.117 175.328 176.300 0.242 0.000 1.211 171 M CA -0.943 54.487 55.300 0.216 0.000 0.820 171 M CB 1.071 33.831 32.600 0.266 0.000 1.621 171 M HN -0.227 nan 8.290 nan 0.000 0.507 172 A N 1.196 124.118 122.820 0.171 0.000 2.492 172 A HA 0.148 4.469 4.320 0.002 0.000 0.254 172 A C 0.301 178.040 177.584 0.259 0.000 1.091 172 A CA -0.262 51.894 52.037 0.198 0.000 0.768 172 A CB -0.274 18.800 19.000 0.123 0.000 1.028 172 A HN 0.934 nan 8.150 nan 0.000 0.498 173 W N 2.818 124.212 121.300 0.158 0.000 2.595 173 W HA -0.115 4.545 4.660 0.000 0.000 0.257 173 W C 1.694 178.312 176.519 0.165 0.000 1.267 173 W CA 1.544 59.016 57.345 0.212 0.000 1.300 173 W CB -0.020 29.524 29.460 0.140 0.000 1.120 173 W HN 0.888 nan 8.180 nan 0.000 0.618 174 S N 0.031 115.909 115.700 0.296 0.000 2.555 174 S HA -0.066 4.405 4.470 0.002 0.000 0.230 174 S C 0.469 175.129 174.600 0.100 0.000 0.978 174 S CA 0.537 58.848 58.200 0.186 0.000 0.934 174 S CB -0.115 63.165 63.200 0.133 0.000 0.766 174 S HN 0.041 nan 8.310 nan 0.000 0.533 190 T N -2.109 112.086 114.554 -0.598 0.000 2.952 190 T HA 0.848 5.199 4.350 0.002 0.000 0.286 190 T C -0.727 173.546 174.700 -0.712 0.000 1.024 190 T CA -0.516 61.255 62.100 -0.548 0.000 1.029 190 T CB 2.239 70.968 68.868 -0.233 0.000 1.094 190 T HN -0.009 nan 8.240 nan 0.000 0.515 191 F N 0.251 120.104 119.950 -0.161 0.000 2.450 191 F HA 0.626 5.153 4.527 0.001 0.000 0.332 191 F C 0.639 176.470 175.800 0.051 0.000 1.093 191 F CA -0.875 57.063 58.000 -0.103 0.000 1.003 191 F CB 1.769 40.552 39.000 -0.362 0.000 1.151 191 F HN 0.700 nan 8.300 nan 0.000 0.474 192 E N 1.669 122.047 120.200 0.297 0.000 2.293 192 E HA 0.725 5.076 4.350 0.002 0.000 0.270 192 E C -1.950 174.694 176.600 0.074 0.000 0.879 192 E CA -0.699 55.770 56.400 0.115 0.000 0.756 192 E CB 2.614 32.356 29.700 0.071 0.000 1.208 192 E HN 0.464 nan 8.360 nan 0.000 0.428 193 V N 4.640 124.412 119.914 -0.235 0.000 2.612 193 V HA 0.329 4.450 4.120 0.002 0.000 0.301 193 V C -1.189 174.787 176.094 -0.196 0.000 1.059 193 V CA -0.784 61.346 62.300 -0.284 0.000 0.886 193 V CB 1.466 32.991 31.823 -0.497 0.000 1.007 193 V HN 0.596 nan 8.190 nan 0.000 0.426 194 F N 6.563 126.427 119.950 -0.144 0.000 2.427 194 F HA 0.799 5.326 4.527 0.001 0.000 0.346 194 F C -0.627 175.113 175.800 -0.101 0.000 1.120 194 F CA -1.087 56.856 58.000 -0.094 0.000 1.033 194 F CB 1.709 40.670 39.000 -0.066 0.000 1.126 194 F HN 0.295 nan 8.300 nan 0.000 0.462 195 V N 7.557 126.825 119.914 -1.076 0.000 2.443 195 V HA 0.408 4.529 4.120 0.002 0.000 0.293 195 V C -1.111 174.362 176.094 -1.036 0.000 1.021 195 V CA -0.259 61.432 62.300 -1.015 0.000 0.848 195 V CB 1.538 32.849 31.823 -0.853 0.000 0.998 195 V HN 0.835 nan 8.190 nan 0.000 0.424 196 Q N 5.278 124.566 119.800 -0.853 0.000 2.421 196 Q HA 0.663 5.004 4.340 0.002 0.000 0.242 196 Q C -0.016 175.810 176.000 -0.291 0.000 1.024 196 Q CA -0.193 55.350 55.803 -0.433 0.000 0.891 196 Q CB 1.773 30.395 28.738 -0.194 0.000 1.222 196 Q HN 0.955 nan 8.270 nan 0.000 0.483 197 A N 3.249 125.923 122.820 -0.245 0.000 2.269 197 A HA 0.517 4.838 4.320 0.002 0.000 0.319 197 A C -0.592 176.993 177.584 0.002 0.000 1.110 197 A CA -0.619 51.355 52.037 -0.106 0.000 0.847 197 A CB 0.879 19.852 19.000 -0.045 0.000 1.161 197 A HN 0.581 nan 8.150 nan 0.000 0.497 198 D N -0.032 120.418 120.400 0.082 0.000 2.326 198 D HA 0.536 5.177 4.640 0.002 0.000 0.251 198 D C 0.286 176.635 176.300 0.082 0.000 1.023 198 D CA 0.379 54.445 54.000 0.110 0.000 0.966 198 D CB 1.291 42.211 40.800 0.201 0.000 1.156 198 D HN 0.734 nan 8.370 nan 0.000 0.494 199 A N 1.998 124.840 122.820 0.036 0.000 2.553 199 A HA 0.251 4.572 4.320 0.002 0.000 0.258 199 A C -1.955 175.566 177.584 -0.106 0.000 1.069 199 A CA -0.634 51.381 52.037 -0.036 0.000 0.767 199 A CB -0.656 18.301 19.000 -0.073 0.000 0.997 199 A HN 0.318 nan 8.150 nan 0.000 0.512 200 P HA 0.207 nan 4.420 nan 0.000 0.272 200 P C -0.601 176.586 177.300 -0.188 0.000 1.223 200 P CA 0.141 63.236 63.100 -0.009 0.000 0.784 200 P CB 0.741 32.497 31.700 0.093 0.000 0.923 201 H N -0.461 118.694 119.070 0.142 0.000 2.670 201 H HA 0.396 4.953 4.556 0.001 0.000 0.361 201 H C 1.146 176.562 175.328 0.148 0.000 1.169 201 H CA 0.369 56.482 56.048 0.108 0.000 1.198 201 H CB 1.782 31.582 29.762 0.063 0.000 1.700 201 H HN 0.772 nan 8.280 nan 0.000 0.542 202 G N 0.921 109.871 108.800 0.250 0.000 2.137 202 G HA2 -0.263 3.698 3.960 0.002 0.000 0.237 202 G HA3 -0.263 3.698 3.960 0.002 0.000 0.237 202 G C 0.363 175.372 174.900 0.182 0.000 1.002 202 G CA 0.476 45.701 45.100 0.208 0.000 0.702 202 G HN 0.642 nan 8.290 nan 0.000 0.515 203 V N -4.099 115.894 119.914 0.132 0.000 2.843 203 V HA 0.879 5.000 4.120 0.002 0.000 0.366 203 V C 0.518 176.649 176.094 0.062 0.000 1.283 203 V CA 0.349 62.699 62.300 0.083 0.000 1.303 203 V CB -0.178 31.679 31.823 0.055 0.000 1.418 203 V HN 1.934 nan 8.190 nan 0.000 0.598 204 A N 0.000 122.863 122.820 0.071 0.000 2.254 204 A HA 0.000 4.321 4.320 0.002 0.000 0.244 204 A CA 0.000 52.070 52.037 0.056 0.000 0.836 204 A CB 0.000 19.035 19.000 0.059 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486