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 1eoe_1_A DATA FIRST_RESID 66 DATA SEQUENCE ERVVINVSGL RFETQLKTLN QFPDTLLGNP QKRNRYYDPL RNEYFFDRNR DATA SEQUENCE PSFDAILYFY QSGGRLRRPR NVPLDVFSEE 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 0.000 176.637 176.600 0.062 0.000 1.382 66 E CA 0.000 56.429 56.400 0.048 0.000 0.976 66 E CB 0.000 29.730 29.700 0.049 0.000 0.812 67 R N 1.664 122.207 120.500 0.072 0.000 2.308 67 R HA 0.632 4.971 4.340 -0.000 0.000 0.305 67 R C -1.080 175.296 176.300 0.127 0.000 1.053 67 R CA -0.363 55.791 56.100 0.089 0.000 0.957 67 R CB 0.880 31.229 30.300 0.082 0.000 1.022 67 R HN 0.361 nan 8.270 nan 0.000 0.461 68 V N 5.212 125.215 119.914 0.149 0.000 2.581 68 V HA 0.455 4.574 4.120 -0.000 0.000 0.303 68 V C -0.643 175.595 176.094 0.240 0.000 1.041 68 V CA -0.812 61.625 62.300 0.228 0.000 0.907 68 V CB 2.108 34.052 31.823 0.202 0.000 0.994 68 V HN 0.523 nan 8.190 nan 0.000 0.442 69 V N 5.942 126.031 119.914 0.292 0.000 2.384 69 V HA 0.515 4.635 4.120 -0.000 0.000 0.287 69 V C -0.313 175.995 176.094 0.357 0.000 1.020 69 V CA -0.373 62.085 62.300 0.263 0.000 0.850 69 V CB 1.612 33.541 31.823 0.177 0.000 0.987 69 V HN 0.651 nan 8.190 nan 0.000 0.436 70 I N 4.531 125.302 120.570 0.336 0.000 2.355 70 I HA 0.382 4.552 4.170 -0.000 0.000 0.288 70 I C -0.197 176.084 176.117 0.273 0.000 0.999 70 I CA -0.379 61.118 61.300 0.329 0.000 1.163 70 I CB 1.559 39.678 38.000 0.199 0.000 1.316 70 I HN 0.527 nan 8.210 nan 0.000 0.454 71 N N 6.970 125.835 118.700 0.276 0.000 2.485 71 N HA 0.260 5.000 4.740 -0.000 0.000 0.243 71 N C -1.150 174.483 175.510 0.206 0.000 0.987 71 N CA -0.318 52.894 53.050 0.270 0.000 0.940 71 N CB 1.257 39.938 38.487 0.323 0.000 1.122 71 N HN 0.260 nan 8.380 nan 0.000 0.509 72 V N 3.073 123.068 119.914 0.134 0.000 2.304 72 V HA 0.211 4.331 4.120 -0.000 0.000 0.269 72 V C 0.506 176.653 176.094 0.088 0.000 1.036 72 V CA -0.625 61.674 62.300 -0.003 0.000 0.840 72 V CB 0.298 32.026 31.823 -0.159 0.000 1.036 72 V HN 0.848 nan 8.190 nan 0.000 0.466 73 S N 4.291 120.025 115.700 0.056 0.000 3.549 73 S HA -0.228 4.242 4.470 -0.000 0.000 0.366 73 S C 1.491 176.213 174.600 0.203 0.000 1.012 73 S CA 1.367 59.674 58.200 0.178 0.000 1.141 73 S CB -1.305 61.948 63.200 0.088 0.000 0.910 73 S HN 1.956 nan 8.310 nan 0.000 0.471 74 G N -1.270 107.677 108.800 0.245 0.000 2.213 74 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.236 74 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.236 74 G C -0.147 174.817 174.900 0.106 0.000 0.991 74 G CA 0.070 45.261 45.100 0.152 0.000 0.629 74 G HN 1.009 nan 8.290 nan 0.000 0.517 75 L N 2.297 123.595 121.223 0.124 0.000 2.255 75 L HA 0.719 5.059 4.340 -0.000 0.000 0.289 75 L C 0.547 177.444 176.870 0.044 0.000 1.046 75 L CA -0.823 54.047 54.840 0.051 0.000 0.816 75 L CB 0.555 42.676 42.059 0.103 0.000 1.197 75 L HN 0.231 nan 8.230 nan 0.000 0.427 76 R N 4.660 125.122 120.500 -0.064 0.000 2.312 76 R HA 0.495 4.835 4.340 -0.000 0.000 0.311 76 R C -1.243 174.983 176.300 -0.123 0.000 1.004 76 R CA -0.365 55.752 56.100 0.030 0.000 0.902 76 R CB 1.032 31.357 30.300 0.041 0.000 1.073 76 R HN 0.416 nan 8.270 nan 0.000 0.457 77 F N 0.970 120.976 119.950 0.094 0.000 2.480 77 F HA 0.357 4.884 4.527 -0.000 0.000 0.329 77 F C 0.426 176.307 175.800 0.136 0.000 1.091 77 F CA -0.637 57.447 58.000 0.141 0.000 0.972 77 F CB 1.848 40.993 39.000 0.240 0.000 1.150 77 F HN 0.298 nan 8.300 nan 0.000 0.467 78 E N 0.868 121.235 120.200 0.279 0.000 2.248 78 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 78 E C -0.813 175.898 176.600 0.186 0.000 0.877 78 E CA -0.736 55.785 56.400 0.201 0.000 0.759 78 E CB 2.686 32.465 29.700 0.131 0.000 1.182 78 E HN 0.591 nan 8.360 nan 0.000 0.418 79 T N 0.698 115.343 114.554 0.151 0.000 2.731 79 T HA 0.180 4.530 4.350 -0.000 0.000 0.300 79 T C -1.536 173.210 174.700 0.078 0.000 1.283 79 T CA -0.699 61.465 62.100 0.107 0.000 1.005 79 T CB 1.506 70.428 68.868 0.091 0.000 1.420 79 T HN 0.230 nan 8.240 nan 0.000 0.503 80 Q N 1.511 121.342 119.800 0.050 0.000 2.230 80 Q HA 0.352 4.692 4.340 -0.000 0.000 0.248 80 Q C 0.882 176.893 176.000 0.018 0.000 0.915 80 Q CA -0.500 55.326 55.803 0.038 0.000 0.900 80 Q CB 1.728 30.482 28.738 0.027 0.000 1.229 80 Q HN 0.601 nan 8.270 nan 0.000 0.439 81 L N 2.900 124.137 121.223 0.024 0.000 2.043 81 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 81 L C 1.788 178.650 176.870 -0.014 0.000 1.075 81 L CA 2.100 56.943 54.840 0.005 0.000 0.752 81 L CB -0.277 41.795 42.059 0.021 0.000 0.891 81 L HN 0.612 nan 8.230 nan 0.000 0.432 82 K N -1.650 118.745 120.400 -0.009 0.000 2.152 82 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 82 K C 1.867 178.447 176.600 -0.034 0.000 1.048 82 K CA 1.767 58.040 56.287 -0.023 0.000 0.933 82 K CB -0.440 32.048 32.500 -0.020 0.000 0.721 82 K HN 0.351 nan 8.250 nan 0.000 0.447 83 T N 1.563 116.104 114.554 -0.021 0.000 2.746 83 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 83 T C 1.732 176.441 174.700 0.015 0.000 1.039 83 T CA 1.139 63.235 62.100 -0.007 0.000 1.142 83 T CB -0.168 68.706 68.868 0.009 0.000 0.866 83 T HN 0.115 nan 8.240 nan 0.000 0.444 84 L N 0.873 122.052 121.223 -0.074 0.000 2.109 84 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 84 L C 2.308 179.213 176.870 0.058 0.000 1.086 84 L CA 0.773 55.513 54.840 -0.168 0.000 0.760 84 L CB -0.561 41.327 42.059 -0.285 0.000 0.910 84 L HN 0.152 nan 8.230 nan 0.000 0.437 85 N N 0.592 119.294 118.700 0.004 0.000 2.512 85 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 85 N C 1.827 177.317 175.510 -0.032 0.000 1.073 85 N CA 0.684 53.740 53.050 0.010 0.000 0.911 85 N CB -0.112 38.367 38.487 -0.012 0.000 0.964 85 N HN 0.562 nan 8.380 nan 0.000 0.447 86 Q N -0.664 119.064 119.800 -0.120 0.000 2.364 86 Q HA -0.084 4.256 4.340 -0.000 0.000 0.209 86 Q C -0.476 175.186 176.000 -0.562 0.000 0.977 86 Q CA 0.983 56.559 55.803 -0.379 0.000 0.885 86 Q CB -0.151 28.261 28.738 -0.544 0.000 0.941 86 Q HN 0.134 nan 8.270 nan 0.000 0.464 87 F N 1.814 121.838 119.950 0.124 0.000 2.449 87 F HA 0.381 4.908 4.527 -0.000 0.000 0.344 87 F C -1.905 173.972 175.800 0.128 0.000 1.180 87 F CA -2.960 55.099 58.000 0.099 0.000 1.209 87 F CB 1.570 40.603 39.000 0.055 0.000 1.440 87 F HN -0.044 nan 8.300 nan 0.000 0.526 88 P HA -0.131 nan 4.420 nan 0.000 0.220 88 P C 0.211 177.585 177.300 0.123 0.000 1.148 88 P CA 1.236 64.414 63.100 0.131 0.000 0.803 88 P CB 0.409 32.153 31.700 0.073 0.000 0.782 89 D N 0.668 121.147 120.400 0.132 0.000 2.881 89 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 89 D C 0.816 177.155 176.300 0.067 0.000 1.249 89 D CA 0.450 54.498 54.000 0.081 0.000 0.839 89 D CB -0.056 40.782 40.800 0.063 0.000 1.042 89 D HN 0.303 nan 8.370 nan 0.000 0.475 90 T N -3.865 110.752 114.554 0.104 0.000 2.864 90 T HA 0.336 4.686 4.350 -0.000 0.000 0.289 90 T C 1.157 175.895 174.700 0.065 0.000 1.082 90 T CA -0.805 61.336 62.100 0.069 0.000 1.009 90 T CB 1.598 70.562 68.868 0.160 0.000 1.234 90 T HN -0.039 nan 8.240 nan 0.000 0.526 91 L N 0.061 121.294 121.223 0.016 0.000 1.994 91 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 91 L C 2.245 179.160 176.870 0.076 0.000 1.071 91 L CA 1.400 56.246 54.840 0.010 0.000 0.745 91 L CB -0.512 41.472 42.059 -0.126 0.000 0.892 91 L HN 0.690 nan 8.230 nan 0.000 0.431 92 L N -0.546 120.730 121.223 0.089 0.000 2.376 92 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 92 L C 2.252 179.106 176.870 -0.028 0.000 1.133 92 L CA 0.725 55.556 54.840 -0.015 0.000 0.816 92 L CB -0.618 41.323 42.059 -0.197 0.000 0.933 92 L HN 0.380 nan 8.230 nan 0.000 0.449 93 G N -1.138 107.738 108.800 0.126 0.000 2.939 93 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.210 93 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.210 93 G C 0.432 175.385 174.900 0.087 0.000 1.160 93 G CA -0.133 45.057 45.100 0.150 0.000 0.770 93 G HN 0.180 nan 8.290 nan 0.000 0.543 94 N N 0.396 119.140 118.700 0.073 0.000 2.476 94 N HA 0.325 5.065 4.740 -0.000 0.000 0.257 94 N C -1.821 173.723 175.510 0.056 0.000 0.970 94 N CA -2.329 50.757 53.050 0.060 0.000 0.938 94 N CB 2.543 41.066 38.487 0.061 0.000 1.144 94 N HN -0.219 nan 8.380 nan 0.000 0.500 95 P HA -0.135 nan 4.420 nan 0.000 0.216 95 P C 0.822 178.168 177.300 0.077 0.000 1.153 95 P CA 1.336 64.470 63.100 0.055 0.000 0.858 95 P CB 0.507 32.231 31.700 0.040 0.000 0.789 96 Q N -0.355 119.483 119.800 0.063 0.000 2.170 96 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 96 Q C 1.978 178.032 176.000 0.089 0.000 0.976 96 Q CA 1.551 57.392 55.803 0.063 0.000 0.858 96 Q CB -0.584 28.180 28.738 0.044 0.000 0.907 96 Q HN 0.343 nan 8.270 nan 0.000 0.433 97 K N -0.200 120.264 120.400 0.106 0.000 2.099 97 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 97 K C 1.997 178.760 176.600 0.272 0.000 1.047 97 K CA 0.958 57.338 56.287 0.154 0.000 0.963 97 K CB -0.019 32.549 32.500 0.112 0.000 0.759 97 K HN 0.185 nan 8.250 nan 0.000 0.451 98 R N 0.902 121.542 120.500 0.233 0.000 2.148 98 R HA 0.009 4.349 4.340 -0.000 0.000 0.227 98 R C 1.407 177.977 176.300 0.449 0.000 1.103 98 R CA 1.347 57.637 56.100 0.317 0.000 0.983 98 R CB -0.397 29.928 30.300 0.043 0.000 0.874 98 R HN 0.028 nan 8.270 nan 0.000 0.451 99 N N 0.714 119.609 118.700 0.324 0.000 2.459 99 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 99 N C 1.171 176.822 175.510 0.234 0.000 1.046 99 N CA 0.562 53.808 53.050 0.326 0.000 0.904 99 N CB -0.105 38.480 38.487 0.163 0.000 0.964 99 N HN 0.227 nan 8.380 nan 0.000 0.444 100 R N -0.180 120.412 120.500 0.153 0.000 2.241 100 R HA -0.046 4.293 4.340 -0.000 0.000 0.224 100 R C 0.575 176.719 176.300 -0.260 0.000 1.101 100 R CA 0.679 56.731 56.100 -0.079 0.000 0.995 100 R CB -0.440 29.731 30.300 -0.215 0.000 0.870 100 R HN 0.454 nan 8.270 nan 0.000 0.463 101 Y N -1.707 118.668 120.300 0.126 0.000 2.507 101 Y HA 0.130 4.680 4.550 -0.000 0.000 0.254 101 Y C 0.244 176.186 175.900 0.069 0.000 1.171 101 Y CA -0.951 57.139 58.100 -0.016 0.000 1.238 101 Y CB -0.091 38.130 38.460 -0.399 0.000 1.148 101 Y HN -0.086 nan 8.280 nan 0.000 0.525 102 Y N 2.232 122.589 120.300 0.094 0.000 2.511 102 Y HA 0.153 4.703 4.550 -0.000 0.000 0.332 102 Y C 0.007 175.840 175.900 -0.111 0.000 1.177 102 Y CA -0.559 57.456 58.100 -0.142 0.000 1.422 102 Y CB 0.471 38.828 38.460 -0.172 0.000 1.271 102 Y HN 0.037 nan 8.280 nan 0.000 0.550 103 D N 8.686 128.634 120.400 -0.754 0.000 2.454 103 D HA 0.246 4.886 4.640 -0.000 0.000 0.225 103 D C -2.013 173.790 176.300 -0.828 0.000 1.081 103 D CA -2.604 51.059 54.000 -0.563 0.000 0.864 103 D CB 1.544 42.118 40.800 -0.376 0.000 1.040 103 D HN 0.350 nan 8.370 nan 0.000 0.517 104 P HA -0.109 nan 4.420 nan 0.000 0.221 104 P C 1.782 178.960 177.300 -0.202 0.000 1.150 104 P CA 0.227 63.165 63.100 -0.269 0.000 0.800 104 P CB 0.732 32.427 31.700 -0.007 0.000 0.787 105 L N -0.566 120.536 121.223 -0.202 0.000 2.093 105 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 105 L C 2.180 178.960 176.870 -0.150 0.000 1.085 105 L CA 1.610 56.364 54.840 -0.144 0.000 0.755 105 L CB -0.072 41.903 42.059 -0.139 0.000 0.904 105 L HN -0.072 nan 8.230 nan 0.000 0.435 106 R N -1.051 119.320 120.500 -0.216 0.000 2.437 106 R HA 0.063 4.403 4.340 -0.000 0.000 0.257 106 R C 0.138 176.330 176.300 -0.180 0.000 0.927 106 R CA 0.123 56.120 56.100 -0.172 0.000 1.078 106 R CB 0.216 30.416 30.300 -0.167 0.000 1.161 106 R HN 0.231 nan 8.270 nan 0.000 0.529 107 N N 2.210 120.733 118.700 -0.296 0.000 2.727 107 N HA -0.197 4.543 4.740 -0.000 0.000 0.251 107 N C -1.463 173.945 175.510 -0.169 0.000 1.040 107 N CA 1.020 53.949 53.050 -0.201 0.000 0.712 107 N CB -0.724 37.768 38.487 0.008 0.000 0.912 107 N HN 0.470 nan 8.380 nan 0.000 0.545 108 E N -0.688 119.282 120.200 -0.383 0.000 2.458 108 E HA 0.334 4.684 4.350 -0.000 0.000 0.278 108 E C -1.156 175.235 176.600 -0.348 0.000 1.004 108 E CA -0.785 55.508 56.400 -0.177 0.000 0.823 108 E CB 0.826 30.511 29.700 -0.025 0.000 1.396 108 E HN 0.152 nan 8.360 nan 0.000 0.463 109 Y N 0.680 121.063 120.300 0.139 0.000 2.328 109 Y HA 0.390 4.940 4.550 -0.000 0.000 0.337 109 Y C -0.630 175.315 175.900 0.074 0.000 1.008 109 Y CA -0.633 57.544 58.100 0.128 0.000 1.129 109 Y CB 0.778 39.380 38.460 0.237 0.000 1.185 109 Y HN 0.353 nan 8.280 nan 0.000 0.476 110 F N 4.860 124.740 119.950 -0.116 0.000 2.436 110 F HA 0.648 5.175 4.527 -0.000 0.000 0.340 110 F C -1.743 173.846 175.800 -0.351 0.000 1.113 110 F CA -1.828 56.097 58.000 -0.125 0.000 1.022 110 F CB 0.454 39.400 39.000 -0.089 0.000 1.128 110 F HN 0.261 nan 8.300 nan 0.000 0.466 111 F N 4.402 123.933 119.950 -0.699 0.000 2.477 111 F HA 0.236 4.762 4.527 -0.000 0.000 0.335 111 F C 0.027 175.229 175.800 -0.997 0.000 1.130 111 F CA -0.958 56.641 58.000 -0.668 0.000 0.948 111 F CB 1.286 40.076 39.000 -0.351 0.000 1.154 111 F HN 0.335 nan 8.300 nan 0.000 0.439 112 D N 4.349 124.337 120.400 -0.687 0.000 2.713 112 D HA 0.229 4.869 4.640 -0.000 0.000 0.229 112 D C -0.057 176.127 176.300 -0.194 0.000 1.136 112 D CA 0.240 54.009 54.000 -0.385 0.000 1.010 112 D CB -0.063 40.667 40.800 -0.116 0.000 1.084 112 D HN 0.505 nan 8.370 nan 0.000 0.495 113 R N 0.379 120.776 120.500 -0.172 0.000 2.869 113 R HA 0.319 4.659 4.340 -0.000 0.000 0.263 113 R C 0.095 176.370 176.300 -0.042 0.000 1.066 113 R CA -1.030 54.986 56.100 -0.140 0.000 0.960 113 R CB 0.799 30.966 30.300 -0.221 0.000 1.221 113 R HN 0.109 nan 8.270 nan 0.000 0.474 114 N N 1.282 119.974 118.700 -0.014 0.000 2.357 114 N HA -0.084 4.656 4.740 -0.000 0.000 0.257 114 N C 0.310 175.888 175.510 0.114 0.000 1.250 114 N CA 0.567 53.650 53.050 0.056 0.000 0.862 114 N CB 0.736 39.266 38.487 0.072 0.000 1.066 114 N HN 0.432 nan 8.380 nan 0.000 0.468 115 R N 3.543 124.122 120.500 0.132 0.000 2.057 115 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 115 R C -0.645 175.807 176.300 0.254 0.000 1.136 115 R CA 1.009 57.228 56.100 0.197 0.000 0.968 115 R CB -0.861 29.544 30.300 0.175 0.000 0.863 115 R HN 0.594 nan 8.270 nan 0.000 0.433 116 P HA -0.021 nan 4.420 nan 0.000 0.222 116 P C 0.649 178.076 177.300 0.211 0.000 1.147 116 P CA 1.307 64.521 63.100 0.189 0.000 0.790 116 P CB 0.154 31.931 31.700 0.127 0.000 0.780 117 S N -0.662 115.189 115.700 0.251 0.000 2.402 117 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 117 S C 1.530 176.285 174.600 0.257 0.000 1.021 117 S CA 0.672 59.080 58.200 0.347 0.000 0.974 117 S CB -1.065 62.360 63.200 0.374 0.000 0.800 117 S HN 0.097 nan 8.310 nan 0.000 0.484 118 F N 2.607 122.569 119.950 0.019 0.000 2.293 118 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 118 F C 1.745 177.411 175.800 -0.223 0.000 1.086 118 F CA 0.788 58.627 58.000 -0.267 0.000 1.375 118 F CB -0.236 38.413 39.000 -0.586 0.000 1.045 118 F HN 0.077 nan 8.300 nan 0.000 0.516 119 D N 0.341 120.819 120.400 0.130 0.000 2.133 119 D HA -0.234 4.406 4.640 -0.000 0.000 0.195 119 D C 2.319 178.636 176.300 0.029 0.000 0.997 119 D CA 1.606 55.711 54.000 0.175 0.000 0.840 119 D CB -0.452 40.466 40.800 0.197 0.000 0.947 119 D HN 0.374 nan 8.370 nan 0.000 0.452 120 A N 0.456 123.296 122.820 0.032 0.000 1.970 120 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 120 A C 2.183 179.801 177.584 0.056 0.000 1.170 120 A CA 0.439 52.544 52.037 0.113 0.000 0.645 120 A CB -0.222 18.865 19.000 0.145 0.000 0.816 120 A HN 0.111 nan 8.150 nan 0.000 0.447 121 I N -0.481 119.932 120.570 -0.262 0.000 2.202 121 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 121 I C 2.412 178.283 176.117 -0.410 0.000 1.091 121 I CA 1.211 62.190 61.300 -0.535 0.000 1.368 121 I CB -1.200 36.099 38.000 -1.169 0.000 1.058 121 I HN 0.373 nan 8.210 nan 0.000 0.410 122 L N 0.238 121.061 121.223 -0.666 0.000 2.093 122 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 122 L C 2.543 179.486 176.870 0.123 0.000 1.085 122 L CA 1.659 56.353 54.840 -0.244 0.000 0.755 122 L CB -1.086 40.816 42.059 -0.263 0.000 0.904 122 L HN 0.203 nan 8.230 nan 0.000 0.435 123 Y N -0.941 119.362 120.300 0.006 0.000 2.352 123 Y HA -0.275 4.275 4.550 -0.000 0.000 0.292 123 Y C 2.253 178.211 175.900 0.097 0.000 1.136 123 Y CA 1.460 59.600 58.100 0.066 0.000 1.227 123 Y CB -0.511 37.979 38.460 0.049 0.000 0.991 123 Y HN 0.330 nan 8.280 nan 0.000 0.545 124 F N -0.310 119.610 119.950 -0.050 0.000 2.120 124 F HA -0.330 4.196 4.527 -0.000 0.000 0.300 124 F C 1.549 177.227 175.800 -0.204 0.000 1.095 124 F CA 1.961 59.835 58.000 -0.210 0.000 1.249 124 F CB -0.757 38.054 39.000 -0.315 0.000 0.995 124 F HN 0.082 nan 8.300 nan 0.000 0.480 125 Y N 0.341 120.661 120.300 0.032 0.000 2.220 125 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 125 Y C 2.608 178.460 175.900 -0.080 0.000 1.129 125 Y CA 1.614 59.757 58.100 0.072 0.000 1.161 125 Y CB -1.011 37.517 38.460 0.112 0.000 0.997 125 Y HN 0.120 nan 8.280 nan 0.000 0.522 126 Q N -0.338 119.479 119.800 0.029 0.000 2.170 126 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 126 Q C 2.134 178.006 176.000 -0.213 0.000 0.976 126 Q CA 1.769 57.533 55.803 -0.064 0.000 0.858 126 Q CB -0.231 28.505 28.738 -0.004 0.000 0.907 126 Q HN 0.490 nan 8.270 nan 0.000 0.433 127 S N -1.339 114.094 115.700 -0.444 0.000 2.575 127 S HA 0.222 4.692 4.470 -0.000 0.000 0.215 127 S C 1.310 175.734 174.600 -0.294 0.000 0.966 127 S CA 0.217 58.124 58.200 -0.489 0.000 0.911 127 S CB 0.553 63.204 63.200 -0.915 0.000 0.780 127 S HN 0.482 nan 8.310 nan 0.000 0.514 128 G N 0.434 109.100 108.800 -0.224 0.000 2.147 128 G HA2 0.130 4.089 3.960 -0.000 0.000 0.244 128 G HA3 0.130 4.089 3.960 -0.000 0.000 0.244 128 G C 0.851 175.665 174.900 -0.143 0.000 1.005 128 G CA 0.076 45.110 45.100 -0.110 0.000 0.713 128 G HN 1.882 nan 8.290 nan 0.000 0.515 129 G N -1.286 107.177 108.800 -0.563 0.000 2.151 129 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.140 129 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.140 129 G C 0.162 174.723 174.900 -0.564 0.000 1.020 129 G CA 0.739 45.160 45.100 -1.132 0.000 0.688 129 G HN 1.366 nan 8.290 nan 0.000 0.500 130 R N 0.388 120.690 120.500 -0.330 0.000 2.248 130 R HA 0.566 4.906 4.340 -0.000 0.000 0.328 130 R C -0.561 175.846 176.300 0.178 0.000 1.067 130 R CA -0.609 55.468 56.100 -0.038 0.000 0.924 130 R CB 0.350 30.641 30.300 -0.015 0.000 1.013 130 R HN 0.231 nan 8.270 nan 0.000 0.454 131 L N 5.473 126.863 121.223 0.280 0.000 2.265 131 L HA 0.457 4.796 4.340 -0.000 0.000 0.289 131 L C -1.004 176.040 176.870 0.291 0.000 1.033 131 L CA -0.187 54.859 54.840 0.342 0.000 0.814 131 L CB 1.024 43.252 42.059 0.282 0.000 1.203 131 L HN 0.614 nan 8.230 nan 0.000 0.423 132 R N 4.763 125.418 120.500 0.258 0.000 2.483 132 R HA 0.349 4.688 4.340 -0.000 0.000 0.303 132 R C -0.734 175.504 176.300 -0.104 0.000 0.987 132 R CA -0.768 55.407 56.100 0.125 0.000 0.881 132 R CB 1.729 32.084 30.300 0.090 0.000 1.177 132 R HN 0.672 nan 8.270 nan 0.000 0.451 133 R N 3.515 123.876 120.500 -0.232 0.000 2.489 133 R HA 0.183 4.522 4.340 -0.000 0.000 0.287 133 R C -1.962 174.076 176.300 -0.437 0.000 1.053 133 R CA -1.009 54.617 56.100 -0.789 0.000 1.036 133 R CB 0.346 30.386 30.300 -0.433 0.000 0.966 133 R HN 0.210 nan 8.270 nan 0.000 0.432 134 P HA 0.055 nan 4.420 nan 0.000 0.268 134 P C 0.142 177.354 177.300 -0.145 0.000 1.204 134 P CA 0.128 63.103 63.100 -0.209 0.000 0.768 134 P CB 0.886 32.502 31.700 -0.140 0.000 0.842 135 R N 3.713 124.161 120.500 -0.087 0.000 2.148 135 R HA -0.143 4.197 4.340 -0.000 0.000 0.227 135 R C 1.287 177.568 176.300 -0.032 0.000 1.103 135 R CA 1.901 57.969 56.100 -0.054 0.000 0.983 135 R CB -1.719 28.558 30.300 -0.038 0.000 0.874 135 R HN 0.750 nan 8.270 nan 0.000 0.451 136 N N 0.240 118.925 118.700 -0.025 0.000 2.571 136 N HA -0.007 4.733 4.740 -0.000 0.000 0.189 136 N C -0.340 175.178 175.510 0.013 0.000 1.154 136 N CA 0.703 53.752 53.050 -0.001 0.000 0.907 136 N CB 0.104 38.596 38.487 0.007 0.000 0.977 136 N HN 0.300 nan 8.380 nan 0.000 0.449 137 V N 2.210 122.127 119.914 0.005 0.000 2.384 137 V HA 0.337 4.456 4.120 -0.000 0.000 0.287 137 V C -2.236 173.896 176.094 0.065 0.000 1.020 137 V CA -1.843 60.485 62.300 0.047 0.000 0.850 137 V CB 1.606 33.467 31.823 0.063 0.000 0.987 137 V HN -0.041 nan 8.190 nan 0.000 0.436 138 P HA 0.089 nan 4.420 nan 0.000 0.266 138 P C 1.087 178.477 177.300 0.151 0.000 1.195 138 P CA 0.017 63.170 63.100 0.089 0.000 0.768 138 P CB 0.780 32.522 31.700 0.069 0.000 0.838 139 L N 2.629 123.936 121.223 0.139 0.000 2.021 139 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 139 L C 1.759 178.767 176.870 0.229 0.000 1.074 139 L CA 2.202 57.169 54.840 0.212 0.000 0.760 139 L CB -0.411 41.705 42.059 0.095 0.000 0.889 139 L HN 0.461 nan 8.230 nan 0.000 0.433 140 D N -1.149 119.325 120.400 0.122 0.000 2.123 140 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 140 D C 2.121 178.497 176.300 0.125 0.000 0.976 140 D CA 1.414 55.472 54.000 0.097 0.000 0.831 140 D CB -0.834 39.990 40.800 0.040 0.000 0.974 140 D HN 0.315 nan 8.370 nan 0.000 0.469 141 V N 0.355 120.349 119.914 0.133 0.000 2.295 141 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 141 V C 2.369 178.565 176.094 0.171 0.000 1.049 141 V CA 1.551 63.927 62.300 0.127 0.000 1.024 141 V CB -0.788 31.111 31.823 0.127 0.000 0.648 141 V HN 0.046 nan 8.190 nan 0.000 0.447 142 F N 1.135 121.140 119.950 0.093 0.000 2.186 142 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 142 F C 2.581 178.413 175.800 0.054 0.000 1.090 142 F CA 1.615 59.663 58.000 0.080 0.000 1.307 142 F CB -0.328 38.747 39.000 0.125 0.000 1.019 142 F HN 0.072 nan 8.300 nan 0.000 0.489 143 S N -0.087 115.732 115.700 0.198 0.000 2.383 143 S HA -0.219 4.250 4.470 -0.000 0.000 0.229 143 S C 1.879 176.442 174.600 -0.061 0.000 1.030 143 S CA 1.528 59.815 58.200 0.145 0.000 1.002 143 S CB -0.404 63.051 63.200 0.426 0.000 0.829 143 S HN 0.498 nan 8.310 nan 0.000 0.467 144 E N 0.466 120.648 120.200 -0.031 0.000 2.150 144 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 144 E C 2.097 178.613 176.600 -0.140 0.000 0.985 144 E CA 0.766 57.124 56.400 -0.069 0.000 0.814 144 E CB 0.032 29.713 29.700 -0.033 0.000 0.752 144 E HN 0.387 nan 8.360 nan 0.000 0.466 145 E N 0.721 120.810 120.200 -0.186 0.000 2.047 145 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 145 E C 2.350 178.812 176.600 -0.229 0.000 0.987 145 E CA 0.881 57.180 56.400 -0.168 0.000 0.799 145 E CB -0.365 29.272 29.700 -0.105 0.000 0.752 145 E HN 0.486 nan 8.360 nan 0.000 0.449 146 I N -0.886 119.368 120.570 -0.527 0.000 2.361 146 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 146 I C 1.928 177.751 176.117 -0.490 0.000 1.133 146 I CA 1.358 62.317 61.300 -0.570 0.000 1.413 146 I CB -0.363 37.170 38.000 -0.778 0.000 1.073 146 I HN -0.089 nan 8.210 nan 0.000 0.424 147 K N 0.809 120.922 120.400 -0.479 0.000 2.057 147 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 147 K C 2.094 178.511 176.600 -0.304 0.000 1.050 147 K CA 1.789 57.814 56.287 -0.437 0.000 0.935 147 K CB -0.436 31.856 32.500 -0.347 0.000 0.715 147 K HN 0.305 nan 8.250 nan 0.000 0.439 148 F N 0.809 120.536 119.950 -0.372 0.000 2.102 148 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 148 F C 1.594 177.116 175.800 -0.464 0.000 1.105 148 F CA 1.439 59.184 58.000 -0.424 0.000 1.239 148 F CB -0.278 38.385 39.000 -0.561 0.000 0.991 148 F HN -0.021 nan 8.300 nan 0.000 0.474 149 Y N 0.979 121.041 120.300 -0.396 0.000 2.632 149 Y HA 0.031 4.581 4.550 -0.000 0.000 0.301 149 Y C 0.731 176.393 175.900 -0.396 0.000 1.172 149 Y CA 0.712 58.550 58.100 -0.435 0.000 1.328 149 Y CB -1.102 37.179 38.460 -0.298 0.000 1.016 149 Y HN 0.202 nan 8.280 nan 0.000 0.529 150 E N -0.436 119.578 120.200 -0.310 0.000 2.320 150 E HA -0.257 4.093 4.350 -0.000 0.000 0.234 150 E C 0.561 176.999 176.600 -0.269 0.000 1.183 150 E CA 0.189 56.424 56.400 -0.274 0.000 0.713 150 E CB -1.608 27.962 29.700 -0.216 0.000 1.226 150 E HN 0.520 nan 8.360 nan 0.000 0.382 151 L N -0.396 120.590 121.223 -0.394 0.000 2.465 151 L HA 0.037 4.377 4.340 -0.000 0.000 0.224 151 L C 1.279 177.923 176.870 -0.377 0.000 1.145 151 L CA 0.921 55.428 54.840 -0.555 0.000 0.834 151 L CB -0.491 40.999 42.059 -0.948 0.000 0.944 151 L HN 0.543 nan 8.230 nan 0.000 0.451 152 G N -0.242 108.402 108.800 -0.260 0.000 2.629 152 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.686 152 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.686 152 G C 0.208 175.073 174.900 -0.059 0.000 1.232 152 G CA -0.621 44.399 45.100 -0.133 0.000 0.803 152 G HN -0.028 nan 8.290 nan 0.000 0.638 153 E N 0.658 120.859 120.200 0.001 0.000 2.077 153 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 153 E C 2.883 179.529 176.600 0.077 0.000 0.989 153 E CA 2.027 58.473 56.400 0.077 0.000 0.800 153 E CB -0.754 28.980 29.700 0.055 0.000 0.746 153 E HN 0.949 nan 8.360 nan 0.000 0.452 154 N N 1.167 119.888 118.700 0.035 0.000 2.061 154 N HA -0.173 4.567 4.740 -0.000 0.000 0.193 154 N C 2.086 177.624 175.510 0.046 0.000 1.030 154 N CA 2.405 55.473 53.050 0.029 0.000 0.856 154 N CB -0.706 37.791 38.487 0.017 0.000 1.023 154 N HN 0.270 nan 8.380 nan 0.000 0.424 155 A N -0.957 121.888 122.820 0.043 0.000 1.930 155 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 155 A C 2.102 179.770 177.584 0.140 0.000 1.175 155 A CA 1.425 53.503 52.037 0.068 0.000 0.627 155 A CB -0.557 18.426 19.000 -0.028 0.000 0.815 155 A HN 0.533 nan 8.150 nan 0.000 0.443 156 F N 1.126 121.035 119.950 -0.068 0.000 2.171 156 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 156 F C 2.138 177.950 175.800 0.021 0.000 1.090 156 F CA 1.630 59.617 58.000 -0.021 0.000 1.293 156 F CB -0.497 38.471 39.000 -0.052 0.000 1.013 156 F HN 0.397 nan 8.300 nan 0.000 0.486 157 E N -0.278 119.930 120.200 0.013 0.000 2.051 157 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 157 E C 2.302 178.845 176.600 -0.095 0.000 0.991 157 E CA 1.349 57.687 56.400 -0.104 0.000 0.799 157 E CB -0.198 29.473 29.700 -0.049 0.000 0.748 157 E HN 0.395 nan 8.360 nan 0.000 0.449 158 R N -0.136 120.361 120.500 -0.005 0.000 2.105 158 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 158 R C 2.342 178.654 176.300 0.020 0.000 1.135 158 R CA 1.458 57.563 56.100 0.008 0.000 0.967 158 R CB -0.449 29.882 30.300 0.052 0.000 0.861 158 R HN 0.315 nan 8.270 nan 0.000 0.442 159 Y N 1.672 121.927 120.300 -0.075 0.000 2.184 159 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 159 Y C 2.278 178.032 175.900 -0.243 0.000 1.129 159 Y CA 1.177 59.242 58.100 -0.059 0.000 1.144 159 Y CB -0.039 38.468 38.460 0.079 0.000 0.995 159 Y HN -0.171 nan 8.280 nan 0.000 0.513 160 R N 0.220 120.408 120.500 -0.520 0.000 2.083 160 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 160 R C 2.530 178.420 176.300 -0.683 0.000 1.137 160 R CA 1.876 57.360 56.100 -1.027 0.000 0.951 160 R CB -0.777 28.925 30.300 -0.997 0.000 0.851 160 R HN 0.594 nan 8.270 nan 0.000 0.434 161 E N 1.826 121.793 120.200 -0.389 0.000 2.038 161 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 161 E C 1.606 178.083 176.600 -0.205 0.000 1.000 161 E CA 1.875 58.130 56.400 -0.240 0.000 0.803 161 E CB -0.709 28.901 29.700 -0.149 0.000 0.750 161 E HN 0.365 nan 8.360 nan 0.000 0.448 162 D N 0.312 120.598 120.400 -0.189 0.000 2.178 162 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 162 D C 1.698 177.904 176.300 -0.157 0.000 0.980 162 D CA 1.213 55.134 54.000 -0.131 0.000 0.842 162 D CB 0.008 40.766 40.800 -0.071 0.000 0.948 162 D HN 0.494 nan 8.370 nan 0.000 0.472 163 E N -0.572 119.465 120.200 -0.272 0.000 2.474 163 E HA 0.177 4.527 4.350 -0.000 0.000 0.194 163 E C 1.531 178.120 176.600 -0.018 0.000 1.041 163 E CA 0.564 56.867 56.400 -0.163 0.000 0.874 163 E CB 1.258 30.828 29.700 -0.218 0.000 0.914 163 E HN 0.318 nan 8.360 nan 0.000 0.498 164 G N 1.523 110.267 108.800 -0.092 0.000 3.141 164 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.205 164 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.205 164 G C 0.301 175.181 174.900 -0.032 0.000 1.924 164 G CA -0.202 44.896 45.100 -0.004 0.000 1.573 164 G HN 0.241 nan 8.290 nan 0.000 0.591 165 F N 0.000 119.876 119.950 -0.123 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 -0.112 0.000 1.383 165 F CB 0.000 38.943 39.000 -0.095 0.000 1.145 165 F HN 0.000 nan 8.300 nan 0.000 0.574