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 1eod_1_A DATA FIRST_RESID 66 DATA SEQUENCE ERVVINVSGL RFETQLKTLN QFPDTLLGNP QKRNRYYDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYFY QSGGRLRRPV DVPLDVFSEE IKFYELGENA FERYREDEGF 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 66 E HA 0.000 nan 4.350 nan 0.000 0.291 66 E C 0.000 176.643 176.600 0.072 0.000 1.382 66 E CA 0.000 56.435 56.400 0.059 0.000 0.976 66 E CB 0.000 29.739 29.700 0.065 0.000 0.812 67 R N 1.412 121.961 120.500 0.082 0.000 2.308 67 R HA 0.655 4.995 4.340 -0.000 0.000 0.305 67 R C -1.077 175.303 176.300 0.133 0.000 1.053 67 R CA -0.452 55.705 56.100 0.096 0.000 0.957 67 R CB 0.893 31.245 30.300 0.086 0.000 1.022 67 R HN 0.363 nan 8.270 nan 0.000 0.461 68 V N 5.370 125.375 119.914 0.153 0.000 2.435 68 V HA 0.399 4.519 4.120 -0.000 0.000 0.290 68 V C -0.523 175.714 176.094 0.240 0.000 1.030 68 V CA -0.832 61.604 62.300 0.227 0.000 0.881 68 V CB 1.919 33.863 31.823 0.201 0.000 0.983 68 V HN 0.508 nan 8.190 nan 0.000 0.445 69 V N 6.571 126.653 119.914 0.280 0.000 2.347 69 V HA 0.477 4.597 4.120 -0.000 0.000 0.280 69 V C -0.159 176.132 176.094 0.328 0.000 1.021 69 V CA -0.299 62.148 62.300 0.245 0.000 0.847 69 V CB 1.495 33.415 31.823 0.161 0.000 0.990 69 V HN 0.663 nan 8.190 nan 0.000 0.444 70 I N 4.794 125.549 120.570 0.309 0.000 2.354 70 I HA 0.360 4.530 4.170 -0.000 0.000 0.286 70 I C -0.096 176.156 176.117 0.225 0.000 1.007 70 I CA -0.363 61.117 61.300 0.301 0.000 1.167 70 I CB 1.414 39.520 38.000 0.176 0.000 1.320 70 I HN 0.501 nan 8.210 nan 0.000 0.458 71 N N 7.020 125.869 118.700 0.248 0.000 2.527 71 N HA 0.250 4.990 4.740 -0.000 0.000 0.236 71 N C -1.092 174.528 175.510 0.182 0.000 0.999 71 N CA -0.308 52.886 53.050 0.240 0.000 0.935 71 N CB 1.136 39.804 38.487 0.302 0.000 1.132 71 N HN 0.253 nan 8.380 nan 0.000 0.511 72 V N 2.927 122.898 119.914 0.096 0.000 2.304 72 V HA 0.226 4.346 4.120 -0.000 0.000 0.269 72 V C 0.630 176.772 176.094 0.080 0.000 1.036 72 V CA -0.611 61.688 62.300 -0.002 0.000 0.840 72 V CB 0.268 32.019 31.823 -0.119 0.000 1.036 72 V HN 0.831 nan 8.190 nan 0.000 0.466 73 S N 3.975 119.712 115.700 0.063 0.000 3.533 73 S HA -0.233 4.237 4.470 -0.000 0.000 0.347 73 S C 1.486 176.206 174.600 0.200 0.000 1.101 73 S CA 1.552 59.856 58.200 0.173 0.000 1.009 73 S CB -1.314 61.941 63.200 0.092 0.000 0.916 73 S HN 1.943 nan 8.310 nan 0.000 0.496 74 G N -1.198 107.742 108.800 0.233 0.000 2.259 74 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 74 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 74 G C -0.199 174.754 174.900 0.088 0.000 1.001 74 G CA -0.029 45.157 45.100 0.143 0.000 0.627 74 G HN 0.942 nan 8.290 nan 0.000 0.501 75 L N 2.620 123.897 121.223 0.090 0.000 2.260 75 L HA 0.710 5.050 4.340 -0.000 0.000 0.289 75 L C 0.629 177.501 176.870 0.003 0.000 1.057 75 L CA -0.776 54.065 54.840 0.003 0.000 0.811 75 L CB 0.496 42.568 42.059 0.022 0.000 1.184 75 L HN 0.252 nan 8.230 nan 0.000 0.429 76 R N 4.638 125.096 120.500 -0.070 0.000 2.297 76 R HA 0.499 4.838 4.340 -0.000 0.000 0.308 76 R C -1.218 175.023 176.300 -0.099 0.000 1.029 76 R CA -0.303 55.805 56.100 0.013 0.000 0.929 76 R CB 0.937 31.259 30.300 0.035 0.000 1.046 76 R HN 0.406 nan 8.270 nan 0.000 0.461 77 F N 0.739 120.729 119.950 0.066 0.000 2.522 77 F HA 0.370 4.897 4.527 -0.000 0.000 0.324 77 F C 0.414 176.292 175.800 0.129 0.000 1.077 77 F CA -0.700 57.377 58.000 0.128 0.000 0.944 77 F CB 1.917 41.061 39.000 0.241 0.000 1.175 77 F HN 0.307 nan 8.300 nan 0.000 0.468 78 E N 0.709 121.087 120.200 0.296 0.000 2.238 78 E HA 0.618 4.968 4.350 -0.000 0.000 0.267 78 E C -0.921 175.799 176.600 0.200 0.000 0.887 78 E CA -0.709 55.817 56.400 0.210 0.000 0.769 78 E CB 2.665 32.448 29.700 0.139 0.000 1.187 78 E HN 0.606 nan 8.360 nan 0.000 0.416 79 T N 0.751 115.401 114.554 0.160 0.000 2.739 79 T HA 0.170 4.520 4.350 -0.000 0.000 0.303 79 T C -1.586 173.168 174.700 0.090 0.000 1.389 79 T CA -0.733 61.440 62.100 0.121 0.000 1.001 79 T CB 1.487 70.419 68.868 0.107 0.000 1.436 79 T HN 0.235 nan 8.240 nan 0.000 0.500 80 Q N 1.688 121.528 119.800 0.066 0.000 2.227 80 Q HA 0.334 4.674 4.340 -0.000 0.000 0.245 80 Q C 0.776 176.796 176.000 0.033 0.000 0.926 80 Q CA -0.602 55.232 55.803 0.052 0.000 0.895 80 Q CB 1.691 30.454 28.738 0.041 0.000 1.230 80 Q HN 0.569 nan 8.270 nan 0.000 0.450 81 L N 2.862 124.106 121.223 0.035 0.000 2.042 81 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 81 L C 1.747 178.617 176.870 0.001 0.000 1.076 81 L CA 2.048 56.899 54.840 0.019 0.000 0.749 81 L CB -0.463 41.615 42.059 0.033 0.000 0.893 81 L HN 0.601 nan 8.230 nan 0.000 0.432 82 K N -1.433 118.969 120.400 0.005 0.000 2.103 82 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 82 K C 1.880 178.473 176.600 -0.011 0.000 1.048 82 K CA 1.948 58.230 56.287 -0.007 0.000 0.930 82 K CB -0.486 32.010 32.500 -0.007 0.000 0.716 82 K HN 0.358 nan 8.250 nan 0.000 0.444 83 T N 1.369 115.924 114.554 0.003 0.000 2.708 83 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 83 T C 1.750 176.481 174.700 0.053 0.000 1.037 83 T CA 1.132 63.247 62.100 0.026 0.000 1.146 83 T CB -0.180 68.712 68.868 0.040 0.000 0.865 83 T HN 0.093 nan 8.240 nan 0.000 0.435 84 L N 0.998 122.196 121.223 -0.041 0.000 2.044 84 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 84 L C 2.487 179.392 176.870 0.058 0.000 1.075 84 L CA 0.893 55.649 54.840 -0.140 0.000 0.747 84 L CB -0.629 41.280 42.059 -0.250 0.000 0.903 84 L HN 0.178 nan 8.230 nan 0.000 0.435 85 N N 0.597 119.305 118.700 0.014 0.000 2.348 85 N HA -0.232 4.508 4.740 -0.000 0.000 0.185 85 N C 1.805 177.310 175.510 -0.008 0.000 1.019 85 N CA 1.148 54.210 53.050 0.019 0.000 0.880 85 N CB -0.286 38.198 38.487 -0.005 0.000 0.965 85 N HN 0.570 nan 8.380 nan 0.000 0.437 86 Q N -0.672 119.088 119.800 -0.065 0.000 2.364 86 Q HA -0.094 4.246 4.340 -0.000 0.000 0.209 86 Q C -0.382 175.321 176.000 -0.496 0.000 0.977 86 Q CA 0.965 56.589 55.803 -0.298 0.000 0.885 86 Q CB -0.157 28.324 28.738 -0.427 0.000 0.941 86 Q HN 0.176 nan 8.270 nan 0.000 0.464 87 F N 2.131 122.175 119.950 0.157 0.000 2.389 87 F HA 0.363 4.890 4.527 -0.000 0.000 0.327 87 F C -1.802 174.085 175.800 0.145 0.000 1.204 87 F CA -2.880 55.199 58.000 0.132 0.000 1.209 87 F CB 1.523 40.594 39.000 0.119 0.000 1.460 87 F HN -0.010 nan 8.300 nan 0.000 0.537 88 P HA -0.176 nan 4.420 nan 0.000 0.222 88 P C -0.005 177.364 177.300 0.115 0.000 1.142 88 P CA 1.396 64.565 63.100 0.116 0.000 0.788 88 P CB 0.357 32.091 31.700 0.056 0.000 0.767 89 D N 0.509 120.992 120.400 0.137 0.000 3.058 89 D HA 0.115 4.755 4.640 -0.000 0.000 0.272 89 D C 0.609 176.958 176.300 0.082 0.000 1.350 89 D CA 0.299 54.352 54.000 0.089 0.000 0.863 89 D CB 0.392 41.234 40.800 0.070 0.000 1.064 89 D HN 0.278 nan 8.370 nan 0.000 0.488 90 T N -3.344 111.280 114.554 0.115 0.000 2.901 90 T HA 0.330 4.680 4.350 -0.000 0.000 0.293 90 T C 1.131 175.872 174.700 0.069 0.000 1.084 90 T CA -0.793 61.362 62.100 0.091 0.000 1.008 90 T CB 2.128 71.125 68.868 0.215 0.000 1.170 90 T HN -0.034 nan 8.240 nan 0.000 0.509 91 L N 0.867 122.094 121.223 0.007 0.000 1.971 91 L HA 0.002 4.342 4.340 -0.000 0.000 0.215 91 L C 2.323 179.225 176.870 0.053 0.000 1.072 91 L CA 1.570 56.404 54.840 -0.010 0.000 0.758 91 L CB -0.542 41.429 42.059 -0.147 0.000 0.889 91 L HN 0.755 nan 8.230 nan 0.000 0.433 92 L N -0.671 120.582 121.223 0.050 0.000 2.275 92 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 92 L C 2.253 179.085 176.870 -0.064 0.000 1.119 92 L CA 0.865 55.671 54.840 -0.056 0.000 0.790 92 L CB -0.782 41.133 42.059 -0.239 0.000 0.919 92 L HN 0.428 nan 8.230 nan 0.000 0.443 93 G N -1.303 107.546 108.800 0.083 0.000 3.042 93 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.212 93 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.212 93 G C 0.443 175.386 174.900 0.072 0.000 1.166 93 G CA -0.141 45.028 45.100 0.115 0.000 0.767 93 G HN 0.155 nan 8.290 nan 0.000 0.546 94 N N 0.509 119.243 118.700 0.056 0.000 2.511 94 N HA 0.284 5.024 4.740 -0.000 0.000 0.249 94 N C -1.722 173.814 175.510 0.043 0.000 0.971 94 N CA -2.133 50.946 53.050 0.048 0.000 0.938 94 N CB 2.565 41.083 38.487 0.051 0.000 1.131 94 N HN -0.196 nan 8.380 nan 0.000 0.505 95 P HA -0.179 nan 4.420 nan 0.000 0.216 95 P C 0.830 178.170 177.300 0.066 0.000 1.154 95 P CA 1.413 64.540 63.100 0.044 0.000 0.865 95 P CB 0.511 32.230 31.700 0.032 0.000 0.789 96 Q N -0.596 119.236 119.800 0.053 0.000 2.291 96 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 96 Q C 2.004 178.049 176.000 0.076 0.000 0.976 96 Q CA 1.448 57.283 55.803 0.054 0.000 0.875 96 Q CB -0.464 28.295 28.738 0.035 0.000 0.927 96 Q HN 0.357 nan 8.270 nan 0.000 0.450 97 K N -0.480 119.976 120.400 0.095 0.000 2.141 97 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 97 K C 1.936 178.697 176.600 0.267 0.000 1.045 97 K CA 0.753 57.123 56.287 0.138 0.000 0.971 97 K CB 0.077 32.633 32.500 0.093 0.000 0.795 97 K HN 0.157 nan 8.250 nan 0.000 0.459 98 R N 0.872 121.513 120.500 0.236 0.000 2.148 98 R HA 0.031 4.371 4.340 -0.000 0.000 0.223 98 R C 1.314 177.905 176.300 0.484 0.000 1.088 98 R CA 1.186 57.496 56.100 0.350 0.000 0.985 98 R CB -0.384 29.928 30.300 0.021 0.000 0.880 98 R HN 0.027 nan 8.270 nan 0.000 0.451 99 N N 0.934 119.840 118.700 0.343 0.000 2.364 99 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 99 N C 1.342 176.987 175.510 0.225 0.000 1.022 99 N CA 0.708 53.959 53.050 0.335 0.000 0.883 99 N CB -0.164 38.419 38.487 0.160 0.000 0.965 99 N HN 0.234 nan 8.380 nan 0.000 0.438 100 R N -0.173 120.400 120.500 0.122 0.000 2.237 100 R HA -0.036 4.304 4.340 -0.000 0.000 0.219 100 R C 0.661 176.769 176.300 -0.320 0.000 1.080 100 R CA 0.634 56.661 56.100 -0.121 0.000 0.995 100 R CB -0.368 29.788 30.300 -0.239 0.000 0.875 100 R HN 0.460 nan 8.270 nan 0.000 0.462 101 Y N -1.804 118.591 120.300 0.157 0.000 2.507 101 Y HA 0.113 4.663 4.550 -0.000 0.000 0.254 101 Y C 0.263 176.219 175.900 0.093 0.000 1.171 101 Y CA -0.859 57.259 58.100 0.030 0.000 1.238 101 Y CB -0.066 38.226 38.460 -0.279 0.000 1.148 101 Y HN -0.088 nan 8.280 nan 0.000 0.525 102 Y N 2.295 122.664 120.300 0.115 0.000 2.442 102 Y HA 0.122 4.671 4.550 -0.000 0.000 0.330 102 Y C 0.131 175.964 175.900 -0.112 0.000 1.129 102 Y CA -0.703 57.316 58.100 -0.134 0.000 1.365 102 Y CB 0.447 38.818 38.460 -0.147 0.000 1.233 102 Y HN 0.021 nan 8.280 nan 0.000 0.529 103 D N 9.140 129.083 120.400 -0.761 0.000 2.467 103 D HA 0.180 4.820 4.640 -0.000 0.000 0.220 103 D C -1.793 174.014 176.300 -0.822 0.000 1.103 103 D CA -2.443 51.224 54.000 -0.554 0.000 0.886 103 D CB 1.319 41.894 40.800 -0.376 0.000 1.025 103 D HN 0.399 nan 8.370 nan 0.000 0.514 104 P HA -0.188 nan 4.420 nan 0.000 0.216 104 P C 1.679 178.859 177.300 -0.199 0.000 1.150 104 P CA 0.244 63.205 63.100 -0.233 0.000 0.837 104 P CB 0.516 32.215 31.700 -0.001 0.000 0.786 105 L N -0.303 120.803 121.223 -0.195 0.000 2.141 105 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 105 L C 1.948 178.727 176.870 -0.152 0.000 1.094 105 L CA 1.880 56.633 54.840 -0.144 0.000 0.763 105 L CB -0.636 41.342 42.059 -0.135 0.000 0.908 105 L HN -0.021 nan 8.230 nan 0.000 0.437 106 R N -0.964 119.405 120.500 -0.217 0.000 2.476 106 R HA 0.076 4.416 4.340 -0.000 0.000 0.276 106 R C 0.132 176.327 176.300 -0.176 0.000 0.941 106 R CA 0.193 56.190 56.100 -0.172 0.000 1.088 106 R CB 0.176 30.375 30.300 -0.167 0.000 1.216 106 R HN 0.243 nan 8.270 nan 0.000 0.533 107 N N 2.422 120.950 118.700 -0.287 0.000 2.727 107 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 107 N C -1.398 174.010 175.510 -0.170 0.000 1.040 107 N CA 1.281 54.213 53.050 -0.196 0.000 0.712 107 N CB -0.672 37.820 38.487 0.008 0.000 0.912 107 N HN 0.646 nan 8.380 nan 0.000 0.545 108 E N -1.274 118.694 120.200 -0.387 0.000 2.437 108 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 108 E C -1.306 175.067 176.600 -0.379 0.000 1.044 108 E CA -0.986 55.297 56.400 -0.194 0.000 0.826 108 E CB 0.654 30.341 29.700 -0.021 0.000 1.358 108 E HN 0.098 nan 8.360 nan 0.000 0.459 109 Y N 0.601 120.979 120.300 0.131 0.000 2.330 109 Y HA 0.480 5.030 4.550 -0.000 0.000 0.336 109 Y C -0.653 175.284 175.900 0.062 0.000 1.036 109 Y CA -0.835 57.334 58.100 0.114 0.000 1.125 109 Y CB 1.143 39.748 38.460 0.242 0.000 1.194 109 Y HN 0.466 nan 8.280 nan 0.000 0.469 110 F N 4.519 124.384 119.950 -0.141 0.000 2.458 110 F HA 0.665 5.192 4.527 -0.000 0.000 0.336 110 F C -1.846 173.745 175.800 -0.349 0.000 1.114 110 F CA -1.834 56.082 58.000 -0.140 0.000 0.987 110 F CB 0.514 39.455 39.000 -0.098 0.000 1.130 110 F HN 0.274 nan 8.300 nan 0.000 0.458 111 F N 4.638 124.147 119.950 -0.735 0.000 2.499 111 F HA 0.223 4.750 4.527 -0.000 0.000 0.333 111 F C 0.060 175.306 175.800 -0.922 0.000 1.138 111 F CA -0.967 56.651 58.000 -0.637 0.000 0.945 111 F CB 1.239 40.071 39.000 -0.280 0.000 1.181 111 F HN 0.365 nan 8.300 nan 0.000 0.435 112 D N 4.387 124.363 120.400 -0.707 0.000 2.801 112 D HA 0.192 4.832 4.640 -0.000 0.000 0.232 112 D C 0.061 176.249 176.300 -0.187 0.000 1.128 112 D CA 0.335 54.095 54.000 -0.400 0.000 1.003 112 D CB -0.073 40.650 40.800 -0.128 0.000 1.110 112 D HN 0.520 nan 8.370 nan 0.000 0.477 113 R N 0.014 120.424 120.500 -0.150 0.000 2.947 113 R HA 0.319 4.659 4.340 -0.000 0.000 0.253 113 R C 0.145 176.441 176.300 -0.006 0.000 1.208 113 R CA -1.041 55.000 56.100 -0.098 0.000 1.012 113 R CB 0.494 30.697 30.300 -0.163 0.000 1.267 113 R HN 0.053 nan 8.270 nan 0.000 0.473 114 N N 1.465 120.174 118.700 0.015 0.000 2.374 114 N HA -0.102 4.638 4.740 -0.000 0.000 0.269 114 N C 0.301 175.894 175.510 0.138 0.000 1.310 114 N CA 0.381 53.477 53.050 0.077 0.000 0.877 114 N CB 0.631 39.170 38.487 0.087 0.000 1.096 114 N HN 0.411 nan 8.380 nan 0.000 0.484 115 R N 3.938 124.525 120.500 0.145 0.000 2.057 115 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 115 R C -0.563 175.894 176.300 0.262 0.000 1.136 115 R CA 1.240 57.465 56.100 0.208 0.000 0.952 115 R CB -0.919 29.484 30.300 0.171 0.000 0.848 115 R HN 0.613 nan 8.270 nan 0.000 0.430 116 P HA -0.057 nan 4.420 nan 0.000 0.223 116 P C 0.604 178.033 177.300 0.215 0.000 1.144 116 P CA 1.350 64.566 63.100 0.193 0.000 0.783 116 P CB 0.159 31.937 31.700 0.130 0.000 0.771 117 S N -1.143 114.710 115.700 0.256 0.000 2.453 117 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 117 S C 1.436 176.190 174.600 0.256 0.000 1.005 117 S CA 0.295 58.703 58.200 0.347 0.000 0.949 117 S CB -0.930 62.495 63.200 0.375 0.000 0.774 117 S HN 0.080 nan 8.310 nan 0.000 0.510 118 F N 2.678 122.642 119.950 0.024 0.000 2.293 118 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 118 F C 1.888 177.521 175.800 -0.279 0.000 1.086 118 F CA 0.929 58.773 58.000 -0.261 0.000 1.375 118 F CB -0.180 38.500 39.000 -0.533 0.000 1.045 118 F HN 0.121 nan 8.300 nan 0.000 0.516 119 D N 0.274 120.715 120.400 0.069 0.000 2.116 119 D HA -0.233 4.407 4.640 -0.000 0.000 0.193 119 D C 2.356 178.649 176.300 -0.011 0.000 0.998 119 D CA 1.622 55.705 54.000 0.139 0.000 0.836 119 D CB -0.495 40.420 40.800 0.193 0.000 0.951 119 D HN 0.364 nan 8.370 nan 0.000 0.449 120 A N 0.888 123.720 122.820 0.020 0.000 1.930 120 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 120 A C 2.175 179.767 177.584 0.013 0.000 1.175 120 A CA 0.771 52.869 52.037 0.101 0.000 0.627 120 A CB -0.342 18.768 19.000 0.184 0.000 0.815 120 A HN 0.124 nan 8.150 nan 0.000 0.443 121 I N -0.593 119.794 120.570 -0.306 0.000 2.252 121 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 121 I C 2.391 178.277 176.117 -0.385 0.000 1.102 121 I CA 1.124 62.107 61.300 -0.529 0.000 1.385 121 I CB -1.296 36.048 38.000 -1.093 0.000 1.064 121 I HN 0.380 nan 8.210 nan 0.000 0.414 122 L N 0.058 120.891 121.223 -0.651 0.000 2.093 122 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 122 L C 2.523 179.469 176.870 0.125 0.000 1.085 122 L CA 1.692 56.383 54.840 -0.249 0.000 0.755 122 L CB -1.087 40.783 42.059 -0.315 0.000 0.904 122 L HN 0.191 nan 8.230 nan 0.000 0.435 123 Y N -0.795 119.503 120.300 -0.003 0.000 2.333 123 Y HA -0.272 4.277 4.550 -0.000 0.000 0.290 123 Y C 2.249 178.190 175.900 0.069 0.000 1.144 123 Y CA 1.310 59.442 58.100 0.053 0.000 1.228 123 Y CB -0.574 37.910 38.460 0.040 0.000 0.985 123 Y HN 0.358 nan 8.280 nan 0.000 0.542 124 F N -0.462 119.424 119.950 -0.107 0.000 2.095 124 F HA -0.316 4.211 4.527 -0.000 0.000 0.298 124 F C 1.588 177.211 175.800 -0.296 0.000 1.104 124 F CA 1.943 59.767 58.000 -0.293 0.000 1.232 124 F CB -0.795 37.954 39.000 -0.418 0.000 0.987 124 F HN 0.056 nan 8.300 nan 0.000 0.475 125 Y N 0.413 120.703 120.300 -0.017 0.000 2.220 125 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 125 Y C 2.604 178.475 175.900 -0.049 0.000 1.129 125 Y CA 1.583 59.731 58.100 0.079 0.000 1.161 125 Y CB -1.096 37.455 38.460 0.152 0.000 0.997 125 Y HN 0.118 nan 8.280 nan 0.000 0.522 126 Q N -0.282 119.554 119.800 0.060 0.000 2.170 126 Q HA -0.145 4.194 4.340 -0.000 0.000 0.203 126 Q C 2.158 178.034 176.000 -0.207 0.000 0.976 126 Q CA 1.759 57.544 55.803 -0.031 0.000 0.858 126 Q CB -0.265 28.508 28.738 0.058 0.000 0.907 126 Q HN 0.498 nan 8.270 nan 0.000 0.433 127 S N -1.271 114.138 115.700 -0.486 0.000 2.593 127 S HA 0.211 4.681 4.470 -0.000 0.000 0.217 127 S C 1.340 175.747 174.600 -0.323 0.000 0.966 127 S CA 0.247 58.114 58.200 -0.555 0.000 0.914 127 S CB 0.516 63.098 63.200 -1.030 0.000 0.776 127 S HN 0.489 nan 8.310 nan 0.000 0.523 128 G N 0.282 108.941 108.800 -0.236 0.000 2.137 128 G HA2 0.153 4.113 3.960 -0.000 0.000 0.237 128 G HA3 0.153 4.113 3.960 -0.000 0.000 0.237 128 G C 0.858 175.680 174.900 -0.131 0.000 1.002 128 G CA 0.077 45.108 45.100 -0.115 0.000 0.702 128 G HN 1.863 nan 8.290 nan 0.000 0.515 129 G N -1.267 107.169 108.800 -0.606 0.000 2.164 129 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.154 129 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.154 129 G C 0.160 174.717 174.900 -0.571 0.000 1.014 129 G CA 0.718 45.211 45.100 -1.011 0.000 0.683 129 G HN 1.188 nan 8.290 nan 0.000 0.500 130 R N 0.555 120.806 120.500 -0.414 0.000 2.272 130 R HA 0.505 4.845 4.340 -0.000 0.000 0.334 130 R C -0.310 176.060 176.300 0.115 0.000 1.117 130 R CA -0.663 55.372 56.100 -0.107 0.000 0.966 130 R CB 0.021 30.253 30.300 -0.114 0.000 1.049 130 R HN 0.199 nan 8.270 nan 0.000 0.477 131 L N 6.202 127.562 121.223 0.229 0.000 2.314 131 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 131 L C -0.958 176.065 176.870 0.255 0.000 1.068 131 L CA -0.242 54.779 54.840 0.301 0.000 0.894 131 L CB 0.408 42.617 42.059 0.250 0.000 1.275 131 L HN 0.481 nan 8.230 nan 0.000 0.432 132 R N 4.162 124.792 120.500 0.216 0.000 2.360 132 R HA 0.386 4.725 4.340 -0.000 0.000 0.318 132 R C -0.357 175.886 176.300 -0.096 0.000 0.950 132 R CA -0.722 55.442 56.100 0.107 0.000 0.837 132 R CB 1.050 31.392 30.300 0.071 0.000 1.165 132 R HN 0.595 nan 8.270 nan 0.000 0.458 133 R N 3.556 123.901 120.500 -0.258 0.000 2.537 133 R HA 0.189 4.529 4.340 -0.000 0.000 0.280 133 R C -1.997 174.014 176.300 -0.481 0.000 1.058 133 R CA -0.957 54.592 56.100 -0.919 0.000 1.057 133 R CB 0.276 30.232 30.300 -0.574 0.000 0.973 133 R HN 0.250 nan 8.270 nan 0.000 0.438 134 P HA -0.075 nan 4.420 nan 0.000 0.271 134 P C 0.769 177.978 177.300 -0.151 0.000 1.218 134 P CA -0.388 62.585 63.100 -0.211 0.000 0.780 134 P CB 1.075 32.692 31.700 -0.139 0.000 0.901 135 V N 0.675 120.536 119.914 -0.088 0.000 2.380 135 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 135 V C 0.715 176.789 176.094 -0.033 0.000 1.063 135 V CA 2.341 64.609 62.300 -0.055 0.000 1.055 135 V CB -1.236 30.565 31.823 -0.038 0.000 0.657 135 V HN 0.506 nan 8.190 nan 0.000 0.455 136 D N 0.395 120.780 120.400 -0.024 0.000 2.538 136 D HA 0.279 4.919 4.640 -0.000 0.000 0.234 136 D C 0.034 176.343 176.300 0.015 0.000 1.191 136 D CA -0.023 53.977 54.000 0.001 0.000 0.828 136 D CB 0.010 40.816 40.800 0.010 0.000 0.981 136 D HN 0.432 nan 8.370 nan 0.000 0.490 137 V N 1.274 121.190 119.914 0.003 0.000 2.376 137 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 137 V C -2.207 173.936 176.094 0.081 0.000 1.015 137 V CA -1.926 60.404 62.300 0.050 0.000 0.834 137 V CB 1.889 33.739 31.823 0.046 0.000 1.001 137 V HN -0.075 nan 8.190 nan 0.000 0.428 138 P HA -0.008 nan 4.420 nan 0.000 0.266 138 P C 1.222 178.631 177.300 0.182 0.000 1.180 138 P CA 0.362 63.530 63.100 0.113 0.000 0.765 138 P CB 0.762 32.520 31.700 0.096 0.000 0.806 139 L N 2.090 123.425 121.223 0.186 0.000 2.043 139 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 139 L C 1.792 178.850 176.870 0.314 0.000 1.075 139 L CA 2.171 57.181 54.840 0.284 0.000 0.752 139 L CB -0.465 41.740 42.059 0.243 0.000 0.891 139 L HN 0.520 nan 8.230 nan 0.000 0.432 140 D N -1.175 119.344 120.400 0.199 0.000 2.123 140 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 140 D C 2.101 178.494 176.300 0.155 0.000 0.976 140 D CA 1.088 55.184 54.000 0.159 0.000 0.831 140 D CB -0.807 40.046 40.800 0.089 0.000 0.974 140 D HN 0.214 nan 8.370 nan 0.000 0.469 141 V N 0.368 120.376 119.914 0.157 0.000 2.237 141 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 141 V C 2.379 178.578 176.094 0.176 0.000 1.046 141 V CA 1.653 64.037 62.300 0.139 0.000 1.007 141 V CB -0.807 31.103 31.823 0.145 0.000 0.638 141 V HN 0.040 nan 8.190 nan 0.000 0.445 142 F N 1.245 121.249 119.950 0.091 0.000 2.161 142 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 142 F C 2.590 178.414 175.800 0.039 0.000 1.089 142 F CA 1.807 59.848 58.000 0.069 0.000 1.282 142 F CB -0.364 38.696 39.000 0.100 0.000 1.010 142 F HN 0.089 nan 8.300 nan 0.000 0.485 143 S N -0.325 115.492 115.700 0.194 0.000 2.382 143 S HA -0.206 4.264 4.470 -0.000 0.000 0.228 143 S C 1.859 176.439 174.600 -0.033 0.000 1.027 143 S CA 1.395 59.693 58.200 0.164 0.000 0.991 143 S CB -0.377 63.099 63.200 0.460 0.000 0.823 143 S HN 0.467 nan 8.310 nan 0.000 0.469 144 E N 0.702 120.894 120.200 -0.014 0.000 2.077 144 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 144 E C 2.165 178.680 176.600 -0.143 0.000 0.989 144 E CA 0.990 57.349 56.400 -0.068 0.000 0.800 144 E CB 0.030 29.709 29.700 -0.035 0.000 0.746 144 E HN 0.343 nan 8.360 nan 0.000 0.452 145 E N 0.551 120.643 120.200 -0.180 0.000 2.047 145 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 145 E C 2.309 178.761 176.600 -0.247 0.000 0.987 145 E CA 1.033 57.316 56.400 -0.196 0.000 0.799 145 E CB -0.387 29.224 29.700 -0.148 0.000 0.752 145 E HN 0.518 nan 8.360 nan 0.000 0.449 146 I N -1.345 118.923 120.570 -0.503 0.000 2.493 146 I HA -0.130 4.040 4.170 -0.000 0.000 0.254 146 I C 2.401 178.273 176.117 -0.409 0.000 1.160 146 I CA 1.804 62.798 61.300 -0.510 0.000 1.445 146 I CB -0.837 36.754 38.000 -0.681 0.000 1.086 146 I HN -0.069 nan 8.210 nan 0.000 0.433 147 K N 1.655 121.816 120.400 -0.399 0.000 2.062 147 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 147 K C 1.881 178.313 176.600 -0.279 0.000 1.051 147 K CA 1.655 57.704 56.287 -0.397 0.000 0.941 147 K CB -1.524 nan 32.500 nan 0.000 0.719 147 K HN 0.534 nan 8.250 nan 0.000 0.440 148 F N 0.159 119.874 119.950 -0.391 0.000 2.186 148 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 148 F C 1.763 177.262 175.800 -0.500 0.000 1.090 148 F CA 1.113 58.848 58.000 -0.442 0.000 1.307 148 F CB 0.063 38.719 39.000 -0.574 0.000 1.019 148 F HN 0.248 nan 8.300 nan 0.000 0.489 149 Y N 1.160 121.279 120.300 -0.302 0.000 2.578 149 Y HA 0.082 4.632 4.550 -0.000 0.000 0.297 149 Y C 0.569 176.252 175.900 -0.362 0.000 1.176 149 Y CA 0.381 58.247 58.100 -0.390 0.000 1.315 149 Y CB -1.181 37.105 38.460 -0.292 0.000 1.031 149 Y HN 0.162 nan 8.280 nan 0.000 0.524 150 E N -0.179 119.850 120.200 -0.284 0.000 2.210 150 E HA -0.260 4.090 4.350 -0.000 0.000 0.201 150 E C 0.586 177.049 176.600 -0.228 0.000 1.339 150 E CA 0.134 56.385 56.400 -0.248 0.000 0.699 150 E CB -1.497 28.082 29.700 -0.203 0.000 1.126 150 E HN 0.529 nan 8.360 nan 0.000 0.355 151 L N -0.340 120.682 121.223 -0.335 0.000 2.456 151 L HA 0.006 4.346 4.340 -0.000 0.000 0.224 151 L C 1.263 177.953 176.870 -0.300 0.000 1.148 151 L CA 0.942 55.499 54.840 -0.473 0.000 0.825 151 L CB -0.477 41.055 42.059 -0.879 0.000 0.937 151 L HN 0.575 nan 8.230 nan 0.000 0.450 152 G N -0.507 108.181 108.800 -0.186 0.000 2.640 152 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 152 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 152 G C 0.119 175.014 174.900 -0.009 0.000 1.229 152 G CA -0.704 44.349 45.100 -0.077 0.000 0.796 152 G HN -0.089 nan 8.290 nan 0.000 0.654 153 E N 0.701 120.918 120.200 0.028 0.000 2.077 153 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 153 E C 2.772 179.436 176.600 0.106 0.000 0.989 153 E CA 1.876 58.332 56.400 0.093 0.000 0.800 153 E CB -0.570 29.172 29.700 0.071 0.000 0.746 153 E HN 1.044 nan 8.360 nan 0.000 0.452 154 N N 0.234 118.974 118.700 0.067 0.000 2.609 154 N HA 0.049 4.789 4.740 -0.000 0.000 0.190 154 N C 1.619 177.169 175.510 0.065 0.000 1.157 154 N CA 1.311 54.398 53.050 0.060 0.000 0.918 154 N CB -0.193 38.324 38.487 0.050 0.000 0.978 154 N HN 0.231 nan 8.380 nan 0.000 0.448 155 A N -1.764 121.102 122.820 0.078 0.000 2.192 155 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 155 A C 1.587 179.253 177.584 0.137 0.000 1.220 155 A CA 0.153 52.242 52.037 0.085 0.000 0.900 155 A CB -0.071 18.959 19.000 0.050 0.000 0.937 155 A HN 0.407 nan 8.150 nan 0.000 0.487 156 F N 1.547 121.488 119.950 -0.015 0.000 2.325 156 F HA 0.017 4.544 4.527 -0.000 0.000 0.299 156 F C 1.932 177.805 175.800 0.122 0.000 1.090 156 F CA 1.524 59.552 58.000 0.047 0.000 1.392 156 F CB -0.076 38.928 39.000 0.008 0.000 1.053 156 F HN 0.350 nan 8.300 nan 0.000 0.521 157 E N -0.116 120.103 120.200 0.031 0.000 2.015 157 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 157 E C 2.292 178.845 176.600 -0.080 0.000 0.991 157 E CA 1.093 57.459 56.400 -0.056 0.000 0.802 157 E CB -0.154 29.546 29.700 0.000 0.000 0.759 157 E HN 0.364 nan 8.360 nan 0.000 0.447 158 R N -0.050 120.443 120.500 -0.012 0.000 2.127 158 R HA -0.195 4.144 4.340 -0.000 0.000 0.238 158 R C 2.335 178.614 176.300 -0.036 0.000 1.134 158 R CA 1.417 57.506 56.100 -0.018 0.000 0.975 158 R CB -0.460 29.856 30.300 0.027 0.000 0.865 158 R HN 0.299 nan 8.270 nan 0.000 0.447 159 Y N 1.698 121.911 120.300 -0.146 0.000 2.200 159 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 159 Y C 2.226 177.900 175.900 -0.376 0.000 1.137 159 Y CA 1.215 59.208 58.100 -0.179 0.000 1.163 159 Y CB -0.010 38.390 38.460 -0.100 0.000 0.988 159 Y HN -0.150 nan 8.280 nan 0.000 0.518 160 R N 0.062 120.224 120.500 -0.564 0.000 2.062 160 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 160 R C 2.566 178.449 176.300 -0.696 0.000 1.136 160 R CA 1.708 57.290 56.100 -0.864 0.000 0.948 160 R CB -0.819 29.162 30.300 -0.532 0.000 0.845 160 R HN 0.532 nan 8.270 nan 0.000 0.430 161 E N 1.908 121.877 120.200 -0.385 0.000 2.070 161 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 161 E C 1.554 177.973 176.600 -0.302 0.000 1.004 161 E CA 2.078 58.315 56.400 -0.273 0.000 0.805 161 E CB -0.839 28.765 29.700 -0.160 0.000 0.744 161 E HN 0.397 nan 8.360 nan 0.000 0.451 162 D N 0.188 120.401 120.400 -0.312 0.000 2.178 162 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 162 D C 1.812 177.904 176.300 -0.347 0.000 0.980 162 D CA 1.260 55.099 54.000 -0.268 0.000 0.842 162 D CB 0.058 40.736 40.800 -0.202 0.000 0.948 162 D HN 0.496 nan 8.370 nan 0.000 0.472 163 E N -1.165 118.678 120.200 -0.595 0.000 2.400 163 E HA 0.177 4.527 4.350 -0.000 0.000 0.195 163 E C 1.589 177.939 176.600 -0.416 0.000 1.012 163 E CA 0.769 56.814 56.400 -0.591 0.000 0.875 163 E CB 1.096 30.201 29.700 -0.990 0.000 0.859 163 E HN 0.348 nan 8.360 nan 0.000 0.498 164 G N 0.768 109.306 108.800 -0.436 0.000 2.796 164 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.198 164 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.198 164 G C 0.241 175.114 174.900 -0.044 0.000 1.062 164 G CA -0.095 44.915 45.100 -0.150 0.000 0.752 164 G HN 0.146 nan 8.290 nan 0.000 0.487 165 F N 0.000 119.868 119.950 -0.136 0.000 2.286 165 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 165 F CA 0.000 57.933 58.000 -0.111 0.000 1.383 165 F CB 0.000 38.935 39.000 -0.108 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574