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 1exb_1_E DATA FIRST_RESID 36 DATA SEQUENCE CERVVINISG LRFETQLKTL AQFPNTLLGN PKKRMRYFDP LRNEYFFDRN DATA SEQUENCE RPSFDAILYY YQSGGRLRRP VNVPLDMFSE EIKFYELGEE A 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 36 C HA 0.000 nan 4.460 nan 0.000 0.325 36 C C 0.000 175.013 174.990 0.038 0.000 1.270 36 C CA 0.000 59.035 59.018 0.029 0.000 1.963 36 C CB 0.000 27.756 27.740 0.026 0.000 2.134 37 E N 1.696 121.920 120.200 0.040 0.000 2.529 37 E HA 0.161 4.511 4.350 0.000 0.000 0.259 37 E C -0.033 176.606 176.600 0.064 0.000 0.966 37 E CA 0.574 57.005 56.400 0.052 0.000 0.937 37 E CB 0.567 30.297 29.700 0.050 0.000 0.923 37 E HN 0.483 nan 8.360 nan 0.000 0.468 38 R N 2.294 122.841 120.500 0.078 0.000 2.720 38 R HA 0.560 4.900 4.340 0.000 0.000 0.272 38 R C -1.062 175.318 176.300 0.133 0.000 0.991 38 R CA -0.854 55.303 56.100 0.095 0.000 1.010 38 R CB 1.981 32.334 30.300 0.089 0.000 1.141 38 R HN 0.328 nan 8.270 nan 0.000 0.494 39 V N 1.919 121.927 119.914 0.156 0.000 2.656 39 V HA 0.391 4.511 4.120 0.000 0.000 0.307 39 V C -0.731 175.509 176.094 0.245 0.000 1.051 39 V CA -0.843 61.597 62.300 0.233 0.000 0.893 39 V CB 2.184 34.144 31.823 0.227 0.000 0.999 39 V HN 0.412 nan 8.190 nan 0.000 0.426 40 V N 5.667 125.757 119.914 0.294 0.000 2.398 40 V HA 0.542 4.662 4.120 0.000 0.000 0.286 40 V C -0.311 175.990 176.094 0.345 0.000 1.026 40 V CA -0.383 62.075 62.300 0.263 0.000 0.868 40 V CB 1.671 33.606 31.823 0.187 0.000 0.982 40 V HN 0.671 nan 8.190 nan 0.000 0.443 41 I N 4.434 125.192 120.570 0.314 0.000 2.382 41 I HA 0.383 4.553 4.170 0.000 0.000 0.286 41 I C -0.240 176.019 176.117 0.237 0.000 1.002 41 I CA -0.411 61.071 61.300 0.303 0.000 1.135 41 I CB 1.653 39.748 38.000 0.159 0.000 1.288 41 I HN 0.505 nan 8.210 nan 0.000 0.448 42 N N 8.278 127.134 118.700 0.259 0.000 2.462 42 N HA 0.286 5.026 4.740 0.000 0.000 0.242 42 N C -0.970 174.605 175.510 0.110 0.000 1.010 42 N CA -0.379 52.815 53.050 0.241 0.000 0.939 42 N CB 0.886 39.597 38.487 0.374 0.000 1.127 42 N HN 0.380 nan 8.380 nan 0.000 0.509 43 I N 2.788 123.392 120.570 0.056 0.000 2.307 43 I HA 0.122 4.292 4.170 0.000 0.000 0.287 43 I C 0.615 176.740 176.117 0.015 0.000 1.054 43 I CA -0.238 61.023 61.300 -0.066 0.000 1.218 43 I CB -0.180 37.756 38.000 -0.107 0.000 1.398 43 I HN 0.498 nan 8.210 nan 0.000 0.475 44 S N 4.882 120.534 115.700 -0.081 0.000 3.521 44 S HA -0.218 4.252 4.470 0.000 0.000 0.362 44 S C 1.375 176.092 174.600 0.194 0.000 1.044 44 S CA 1.068 59.330 58.200 0.104 0.000 1.091 44 S CB -1.152 62.084 63.200 0.060 0.000 0.908 44 S HN 1.245 nan 8.310 nan 0.000 0.473 45 G N -1.210 107.748 108.800 0.263 0.000 2.232 45 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 45 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 45 G C -0.148 174.815 174.900 0.105 0.000 0.996 45 G CA 0.029 45.234 45.100 0.176 0.000 0.626 45 G HN 1.008 nan 8.290 nan 0.000 0.509 46 L N 2.648 123.931 121.223 0.100 0.000 2.261 46 L HA 0.697 5.037 4.340 0.000 0.000 0.289 46 L C 0.653 177.516 176.870 -0.012 0.000 1.059 46 L CA -0.789 54.060 54.840 0.015 0.000 0.816 46 L CB 0.470 42.565 42.059 0.060 0.000 1.191 46 L HN 0.238 nan 8.230 nan 0.000 0.431 47 R N 4.734 125.174 120.500 -0.100 0.000 2.308 47 R HA 0.474 4.814 4.340 0.000 0.000 0.305 47 R C -1.229 174.938 176.300 -0.221 0.000 1.053 47 R CA -0.246 55.830 56.100 -0.041 0.000 0.957 47 R CB 0.842 31.149 30.300 0.010 0.000 1.022 47 R HN 0.422 nan 8.270 nan 0.000 0.461 48 F N 0.832 120.832 119.950 0.083 0.000 2.508 48 F HA 0.368 4.895 4.527 -0.000 0.000 0.325 48 F C 0.269 176.150 175.800 0.135 0.000 1.090 48 F CA -0.726 57.357 58.000 0.139 0.000 0.945 48 F CB 2.010 41.166 39.000 0.259 0.000 1.156 48 F HN 0.316 nan 8.300 nan 0.000 0.463 49 E N 0.847 121.214 120.200 0.278 0.000 2.272 49 E HA 0.585 4.935 4.350 0.000 0.000 0.269 49 E C -1.014 175.698 176.600 0.187 0.000 0.877 49 E CA -0.836 55.686 56.400 0.204 0.000 0.755 49 E CB 2.813 32.594 29.700 0.135 0.000 1.192 49 E HN 0.555 nan 8.360 nan 0.000 0.422 50 T N 1.059 115.706 114.554 0.155 0.000 2.792 50 T HA 0.204 4.554 4.350 0.000 0.000 0.303 50 T C -1.469 173.284 174.700 0.088 0.000 1.310 50 T CA -0.599 61.569 62.100 0.114 0.000 1.007 50 T CB 1.548 70.472 68.868 0.092 0.000 1.335 50 T HN 0.372 nan 8.240 nan 0.000 0.504 51 Q N 1.678 121.518 119.800 0.067 0.000 2.327 51 Q HA 0.296 4.636 4.340 0.000 0.000 0.254 51 Q C 0.909 176.935 176.000 0.043 0.000 0.952 51 Q CA -0.467 55.369 55.803 0.056 0.000 0.884 51 Q CB 1.365 30.130 28.738 0.046 0.000 1.224 51 Q HN 0.531 nan 8.270 nan 0.000 0.422 52 L N 4.361 125.612 121.223 0.047 0.000 2.081 52 L HA -0.255 4.085 4.340 0.000 0.000 0.212 52 L C 1.973 178.856 176.870 0.022 0.000 1.080 52 L CA 2.043 56.904 54.840 0.035 0.000 0.754 52 L CB -0.386 41.700 42.059 0.045 0.000 0.893 52 L HN 0.678 nan 8.230 nan 0.000 0.433 53 K N -2.541 117.872 120.400 0.023 0.000 2.283 53 K HA -0.096 4.224 4.320 0.000 0.000 0.202 53 K C 1.610 178.221 176.600 0.019 0.000 1.048 53 K CA 1.593 57.888 56.287 0.013 0.000 0.948 53 K CB -0.707 31.797 32.500 0.006 0.000 0.742 53 K HN 0.257 nan 8.250 nan 0.000 0.458 54 T N 1.948 116.521 114.554 0.033 0.000 2.777 54 T HA 0.003 4.353 4.350 0.000 0.000 0.266 54 T C 1.763 176.546 174.700 0.138 0.000 1.040 54 T CA 1.109 63.249 62.100 0.066 0.000 1.141 54 T CB -0.111 68.795 68.868 0.062 0.000 0.868 54 T HN 0.152 nan 8.240 nan 0.000 0.444 55 L N 0.707 121.953 121.223 0.038 0.000 2.131 55 L HA 0.113 4.453 4.340 0.000 0.000 0.206 55 L C 2.971 179.953 176.870 0.186 0.000 1.087 55 L CA 0.804 55.647 54.840 0.004 0.000 0.767 55 L CB -0.626 41.316 42.059 -0.195 0.000 0.917 55 L HN 0.200 nan 8.230 nan 0.000 0.441 56 A N -0.444 122.425 122.820 0.081 0.000 2.178 56 A HA -0.249 4.071 4.320 0.000 0.000 0.218 56 A C 2.192 179.780 177.584 0.005 0.000 1.157 56 A CA 1.230 53.299 52.037 0.052 0.000 0.689 56 A CB -0.552 18.457 19.000 0.014 0.000 0.787 56 A HN 0.500 nan 8.150 nan 0.000 0.465 57 Q N -1.638 118.143 119.800 -0.031 0.000 2.500 57 Q HA -0.038 4.302 4.340 0.000 0.000 0.213 57 Q C -0.908 174.654 176.000 -0.730 0.000 0.974 57 Q CA 0.655 56.255 55.803 -0.338 0.000 0.918 57 Q CB -0.048 28.478 28.738 -0.353 0.000 0.980 57 Q HN 0.642 nan 8.270 nan 0.000 0.505 58 F N -1.276 118.736 119.950 0.103 0.000 2.971 58 F HA 0.305 4.832 4.527 -0.000 0.000 0.373 58 F C -2.141 173.727 175.800 0.113 0.000 1.288 58 F CA -1.772 56.277 58.000 0.082 0.000 1.204 58 F CB 1.664 40.697 39.000 0.054 0.000 1.852 58 F HN -0.037 nan 8.300 nan 0.000 0.624 59 P HA -0.123 nan 4.420 nan 0.000 0.221 59 P C 0.918 178.281 177.300 0.104 0.000 1.145 59 P CA 1.330 64.493 63.100 0.106 0.000 0.795 59 P CB 0.261 31.991 31.700 0.049 0.000 0.775 60 N N -1.716 117.055 118.700 0.118 0.000 2.299 60 N HA 0.011 4.751 4.740 0.000 0.000 0.187 60 N C 0.754 176.304 175.510 0.067 0.000 1.099 60 N CA 0.511 53.608 53.050 0.078 0.000 0.867 60 N CB -0.343 38.180 38.487 0.060 0.000 0.974 60 N HN 0.271 nan 8.380 nan 0.000 0.477 61 T N -1.509 113.112 114.554 0.113 0.000 2.788 61 T HA 0.193 4.543 4.350 0.000 0.000 0.287 61 T C 1.606 176.342 174.700 0.060 0.000 1.007 61 T CA -0.609 61.532 62.100 0.070 0.000 1.005 61 T CB 1.239 70.185 68.868 0.130 0.000 1.012 61 T HN -0.018 nan 8.240 nan 0.000 0.530 62 L N 0.310 121.533 121.223 0.000 0.000 2.017 62 L HA 0.038 4.378 4.340 0.000 0.000 0.208 62 L C 2.413 179.302 176.870 0.033 0.000 1.073 62 L CA 1.361 56.183 54.840 -0.030 0.000 0.745 62 L CB -0.434 41.499 42.059 -0.211 0.000 0.894 62 L HN 0.700 nan 8.230 nan 0.000 0.432 63 L N -0.734 120.521 121.223 0.054 0.000 2.313 63 L HA -0.024 4.316 4.340 0.000 0.000 0.214 63 L C 2.369 179.218 176.870 -0.036 0.000 1.119 63 L CA 0.807 55.627 54.840 -0.033 0.000 0.809 63 L CB -0.751 41.216 42.059 -0.153 0.000 0.933 63 L HN 0.380 nan 8.230 nan 0.000 0.449 64 G N -1.069 107.791 108.800 0.099 0.000 2.777 64 G HA2 -0.126 3.834 3.960 0.000 0.000 0.211 64 G HA3 -0.126 3.834 3.960 0.000 0.000 0.211 64 G C 0.598 175.546 174.900 0.079 0.000 1.149 64 G CA -0.140 45.038 45.100 0.130 0.000 0.785 64 G HN 0.173 nan 8.290 nan 0.000 0.536 65 N N 0.532 119.270 118.700 0.063 0.000 2.437 65 N HA 0.265 5.005 4.740 0.000 0.000 0.259 65 N C -1.886 173.650 175.510 0.043 0.000 0.983 65 N CA -1.855 51.226 53.050 0.051 0.000 0.937 65 N CB 2.482 41.000 38.487 0.051 0.000 1.122 65 N HN -0.200 nan 8.380 nan 0.000 0.499 66 P HA -0.154 nan 4.420 nan 0.000 0.216 66 P C 1.018 178.359 177.300 0.068 0.000 1.150 66 P CA 1.440 64.567 63.100 0.045 0.000 0.843 66 P CB 0.446 32.165 31.700 0.032 0.000 0.787 67 K N 0.273 120.708 120.400 0.057 0.000 2.155 67 K HA -0.075 4.245 4.320 0.000 0.000 0.203 67 K C 1.767 178.420 176.600 0.087 0.000 1.052 67 K CA 1.517 57.842 56.287 0.062 0.000 0.948 67 K CB -0.375 32.151 32.500 0.044 0.000 0.728 67 K HN -0.026 nan 8.250 nan 0.000 0.448 68 K N -0.049 120.406 120.400 0.091 0.000 2.167 68 K HA -0.056 4.264 4.320 0.000 0.000 0.203 68 K C 1.980 178.720 176.600 0.234 0.000 1.052 68 K CA 1.375 57.735 56.287 0.122 0.000 0.956 68 K CB 0.005 32.548 32.500 0.072 0.000 0.735 68 K HN 0.242 nan 8.250 nan 0.000 0.451 69 R N 0.169 120.801 120.500 0.220 0.000 2.276 69 R HA 0.116 4.456 4.340 0.000 0.000 0.196 69 R C 2.024 178.622 176.300 0.497 0.000 0.961 69 R CA 0.401 56.711 56.100 0.350 0.000 1.024 69 R CB -0.296 30.015 30.300 0.018 0.000 0.940 69 R HN -0.042 nan 8.270 nan 0.000 0.480 70 M N 2.233 122.034 119.600 0.337 0.000 2.108 70 M HA -0.194 4.286 4.480 0.000 0.000 0.257 70 M C 2.388 178.839 176.300 0.251 0.000 1.071 70 M CA 1.838 57.316 55.300 0.298 0.000 1.093 70 M CB -0.314 32.372 32.600 0.143 0.000 1.345 70 M HN 0.233 nan 8.290 nan 0.000 0.403 71 R N -1.211 119.357 120.500 0.113 0.000 2.159 71 R HA -0.207 4.133 4.340 0.000 0.000 0.237 71 R C 0.952 177.098 176.300 -0.257 0.000 1.131 71 R CA 1.806 57.824 56.100 -0.136 0.000 0.982 71 R CB -0.407 29.688 30.300 -0.341 0.000 0.868 71 R HN 0.533 nan 8.270 nan 0.000 0.453 72 Y N -1.150 119.247 120.300 0.162 0.000 2.457 72 Y HA 0.143 4.693 4.550 0.000 0.000 0.263 72 Y C 0.113 176.089 175.900 0.127 0.000 1.164 72 Y CA -0.761 57.358 58.100 0.032 0.000 1.274 72 Y CB 0.071 38.317 38.460 -0.357 0.000 1.097 72 Y HN -0.053 nan 8.280 nan 0.000 0.523 73 F N 2.178 122.182 119.950 0.089 0.000 2.484 73 F HA 0.200 4.727 4.527 -0.000 0.000 0.360 73 F C 0.091 175.801 175.800 -0.149 0.000 1.101 73 F CA -0.821 57.031 58.000 -0.247 0.000 1.251 73 F CB 0.528 39.342 39.000 -0.311 0.000 1.132 73 F HN -0.070 nan 8.300 nan 0.000 0.570 74 D N 7.931 127.775 120.400 -0.927 0.000 2.460 74 D HA 0.325 4.965 4.640 0.000 0.000 0.232 74 D C -2.163 173.564 176.300 -0.956 0.000 1.079 74 D CA -2.440 51.168 54.000 -0.653 0.000 0.864 74 D CB 1.815 42.371 40.800 -0.406 0.000 1.048 74 D HN 0.212 nan 8.370 nan 0.000 0.523 75 P HA -0.036 nan 4.420 nan 0.000 0.220 75 P C 1.596 178.766 177.300 -0.218 0.000 1.148 75 P CA 0.689 63.610 63.100 -0.299 0.000 0.803 75 P CB 0.385 32.068 31.700 -0.028 0.000 0.782 76 L N -1.174 119.919 121.223 -0.218 0.000 2.156 76 L HA -0.066 4.274 4.340 0.000 0.000 0.208 76 L C 2.031 178.811 176.870 -0.150 0.000 1.095 76 L CA 1.422 56.172 54.840 -0.150 0.000 0.770 76 L CB -0.380 41.598 42.059 -0.136 0.000 0.914 76 L HN -0.048 nan 8.230 nan 0.000 0.439 77 R N -0.931 119.441 120.500 -0.214 0.000 2.476 77 R HA 0.117 4.457 4.340 0.000 0.000 0.276 77 R C 0.070 176.272 176.300 -0.163 0.000 0.941 77 R CA -0.113 55.892 56.100 -0.159 0.000 1.088 77 R CB 0.108 30.323 30.300 -0.142 0.000 1.216 77 R HN 0.116 nan 8.270 nan 0.000 0.533 78 N N 2.807 121.338 118.700 -0.282 0.000 2.671 78 N HA -0.209 4.531 4.740 0.000 0.000 0.261 78 N C -1.308 174.127 175.510 -0.125 0.000 1.053 78 N CA 1.291 54.227 53.050 -0.190 0.000 0.732 78 N CB -0.686 37.828 38.487 0.044 0.000 0.887 78 N HN 0.682 nan 8.380 nan 0.000 0.546 79 E N -0.809 119.175 120.200 -0.361 0.000 2.423 79 E HA 0.357 4.707 4.350 0.000 0.000 0.280 79 E C -1.360 175.112 176.600 -0.213 0.000 1.030 79 E CA -0.982 55.365 56.400 -0.089 0.000 0.812 79 E CB 0.618 30.338 29.700 0.032 0.000 1.313 79 E HN 0.110 nan 8.360 nan 0.000 0.456 80 Y N 0.682 121.113 120.300 0.218 0.000 2.323 80 Y HA 0.488 5.039 4.550 0.000 0.000 0.331 80 Y C -0.676 175.337 175.900 0.187 0.000 1.092 80 Y CA -0.732 57.512 58.100 0.240 0.000 1.150 80 Y CB 1.219 39.919 38.460 0.400 0.000 1.200 80 Y HN 0.472 nan 8.280 nan 0.000 0.472 81 F N 4.490 124.427 119.950 -0.022 0.000 2.444 81 F HA 0.645 5.172 4.527 0.000 0.000 0.342 81 F C -1.820 173.803 175.800 -0.295 0.000 1.121 81 F CA -1.676 56.288 58.000 -0.059 0.000 0.997 81 F CB 0.506 39.473 39.000 -0.055 0.000 1.130 81 F HN 0.258 nan 8.300 nan 0.000 0.454 82 F N 4.317 123.786 119.950 -0.801 0.000 2.507 82 F HA 0.232 4.759 4.527 0.000 0.000 0.328 82 F C -0.036 175.210 175.800 -0.925 0.000 1.136 82 F CA -1.057 56.565 58.000 -0.630 0.000 0.930 82 F CB 1.316 40.107 39.000 -0.347 0.000 1.166 82 F HN 0.334 nan 8.300 nan 0.000 0.436 83 D N 4.156 124.249 120.400 -0.513 0.000 2.713 83 D HA 0.209 4.849 4.640 0.000 0.000 0.229 83 D C 0.073 176.283 176.300 -0.149 0.000 1.136 83 D CA 0.300 54.138 54.000 -0.270 0.000 1.010 83 D CB -0.039 40.771 40.800 0.015 0.000 1.084 83 D HN 0.497 nan 8.370 nan 0.000 0.495 84 R N 0.291 120.705 120.500 -0.144 0.000 3.018 84 R HA 0.340 4.680 4.340 0.000 0.000 0.243 84 R C 0.171 176.463 176.300 -0.014 0.000 1.315 84 R CA -1.025 55.019 56.100 -0.094 0.000 1.039 84 R CB 0.786 31.010 30.300 -0.127 0.000 1.315 84 R HN 0.138 nan 8.270 nan 0.000 0.492 85 N N 1.350 120.062 118.700 0.020 0.000 2.447 85 N HA -0.056 4.684 4.740 0.000 0.000 0.263 85 N C 0.370 175.951 175.510 0.118 0.000 1.226 85 N CA 0.381 53.472 53.050 0.069 0.000 0.906 85 N CB 0.738 39.273 38.487 0.080 0.000 1.060 85 N HN 0.416 nan 8.380 nan 0.000 0.468 86 R N 4.029 124.604 120.500 0.125 0.000 2.055 86 R HA -0.030 4.310 4.340 0.000 0.000 0.226 86 R C -0.711 175.723 176.300 0.223 0.000 1.135 86 R CA 1.206 57.419 56.100 0.187 0.000 0.959 86 R CB -1.030 29.367 30.300 0.162 0.000 0.854 86 R HN 0.534 nan 8.270 nan 0.000 0.431 87 P HA -0.097 nan 4.420 nan 0.000 0.217 87 P C 0.845 178.228 177.300 0.137 0.000 1.148 87 P CA 1.442 64.624 63.100 0.137 0.000 0.828 87 P CB 0.124 31.877 31.700 0.088 0.000 0.783 88 S N -1.723 114.076 115.700 0.164 0.000 2.406 88 S HA -0.084 4.386 4.470 0.000 0.000 0.228 88 S C 1.528 176.205 174.600 0.128 0.000 1.020 88 S CA 0.535 58.854 58.200 0.200 0.000 0.965 88 S CB -1.027 62.337 63.200 0.274 0.000 0.798 88 S HN 0.099 nan 8.310 nan 0.000 0.488 89 F N 2.902 122.803 119.950 -0.082 0.000 2.269 89 F HA -0.136 4.391 4.527 0.000 0.000 0.301 89 F C 1.905 177.474 175.800 -0.386 0.000 1.082 89 F CA 0.969 58.745 58.000 -0.372 0.000 1.360 89 F CB -0.295 38.300 39.000 -0.676 0.000 1.041 89 F HN 0.142 nan 8.300 nan 0.000 0.512 90 D N 0.033 120.376 120.400 -0.095 0.000 2.123 90 D HA -0.199 4.441 4.640 0.000 0.000 0.196 90 D C 2.338 178.598 176.300 -0.068 0.000 0.992 90 D CA 1.501 55.500 54.000 -0.002 0.000 0.833 90 D CB -0.337 40.544 40.800 0.134 0.000 0.954 90 D HN 0.373 nan 8.370 nan 0.000 0.455 91 A N 0.927 123.721 122.820 -0.042 0.000 1.968 91 A HA -0.113 4.208 4.320 0.000 0.000 0.217 91 A C 2.191 179.774 177.584 -0.002 0.000 1.169 91 A CA 0.614 52.686 52.037 0.058 0.000 0.638 91 A CB -0.304 18.765 19.000 0.114 0.000 0.812 91 A HN 0.120 nan 8.150 nan 0.000 0.446 92 I N -0.559 119.836 120.570 -0.292 0.000 2.179 92 I HA -0.187 3.983 4.170 0.000 0.000 0.242 92 I C 2.415 178.260 176.117 -0.453 0.000 1.088 92 I CA 1.215 62.184 61.300 -0.551 0.000 1.357 92 I CB -1.234 36.065 38.000 -1.167 0.000 1.051 92 I HN 0.363 nan 8.210 nan 0.000 0.409 93 L N 0.089 120.907 121.223 -0.676 0.000 2.093 93 L HA -0.223 4.117 4.340 0.000 0.000 0.208 93 L C 2.526 179.423 176.870 0.044 0.000 1.085 93 L CA 1.659 56.313 54.840 -0.311 0.000 0.755 93 L CB -1.105 40.772 42.059 -0.304 0.000 0.904 93 L HN 0.171 nan 8.230 nan 0.000 0.435 94 Y N -1.182 119.081 120.300 -0.061 0.000 2.274 94 Y HA -0.318 4.232 4.550 0.000 0.000 0.290 94 Y C 2.461 178.378 175.900 0.030 0.000 1.145 94 Y CA 1.696 59.800 58.100 0.007 0.000 1.203 94 Y CB -0.681 37.777 38.460 -0.004 0.000 0.984 94 Y HN 0.430 nan 8.280 nan 0.000 0.533 95 Y N -0.624 119.568 120.300 -0.181 0.000 2.128 95 Y HA -0.365 4.185 4.550 -0.000 0.000 0.284 95 Y C 1.795 177.479 175.900 -0.360 0.000 1.154 95 Y CA 2.257 60.148 58.100 -0.347 0.000 1.149 95 Y CB -0.883 37.305 38.460 -0.452 0.000 0.976 95 Y HN 0.164 nan 8.280 nan 0.000 0.505 96 Y N 0.226 120.464 120.300 -0.103 0.000 2.184 96 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 96 Y C 2.592 178.446 175.900 -0.076 0.000 1.129 96 Y CA 1.757 59.859 58.100 0.003 0.000 1.144 96 Y CB -0.750 37.760 38.460 0.084 0.000 0.995 96 Y HN 0.159 nan 8.280 nan 0.000 0.513 97 Q N -0.349 119.469 119.800 0.030 0.000 2.170 97 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 97 Q C 2.119 177.995 176.000 -0.206 0.000 0.976 97 Q CA 1.728 57.504 55.803 -0.045 0.000 0.858 97 Q CB -0.304 28.450 28.738 0.026 0.000 0.907 97 Q HN 0.503 nan 8.270 nan 0.000 0.433 98 S N -1.261 114.145 115.700 -0.490 0.000 2.593 98 S HA 0.228 4.698 4.470 0.000 0.000 0.217 98 S C 1.370 175.785 174.600 -0.308 0.000 0.966 98 S CA 0.278 58.160 58.200 -0.530 0.000 0.914 98 S CB 0.578 63.172 63.200 -1.011 0.000 0.776 98 S HN 0.503 nan 8.310 nan 0.000 0.523 99 G N 0.196 108.855 108.800 -0.234 0.000 2.143 99 G HA2 0.098 4.058 3.960 0.000 0.000 0.249 99 G HA3 0.098 4.058 3.960 0.000 0.000 0.249 99 G C 0.858 175.682 174.900 -0.127 0.000 0.981 99 G CA 0.113 45.139 45.100 -0.123 0.000 0.665 99 G HN 1.845 nan 8.290 nan 0.000 0.528 100 G N -1.522 106.960 108.800 -0.530 0.000 2.370 100 G HA2 -0.070 3.890 3.960 0.000 0.000 0.174 100 G HA3 -0.070 3.890 3.960 0.000 0.000 0.174 100 G C 0.207 174.782 174.900 -0.542 0.000 1.002 100 G CA 0.242 44.820 45.100 -0.870 0.000 0.730 100 G HN 0.794 nan 8.290 nan 0.000 0.497 101 R N 0.102 120.381 120.500 -0.369 0.000 2.347 101 R HA 0.466 4.806 4.340 0.000 0.000 0.304 101 R C -0.623 175.719 176.300 0.069 0.000 1.072 101 R CA -0.344 55.692 56.100 -0.106 0.000 0.980 101 R CB 1.127 31.395 30.300 -0.054 0.000 0.986 101 R HN 0.133 nan 8.270 nan 0.000 0.448 102 L N 4.884 126.205 121.223 0.164 0.000 2.335 102 L HA 0.289 4.629 4.340 0.000 0.000 0.268 102 L C -0.751 176.251 176.870 0.219 0.000 1.037 102 L CA -0.304 54.683 54.840 0.245 0.000 0.895 102 L CB 0.515 42.686 42.059 0.188 0.000 1.266 102 L HN 0.405 nan 8.230 nan 0.000 0.439 103 R N 3.651 124.269 120.500 0.196 0.000 2.338 103 R HA 0.437 4.777 4.340 0.000 0.000 0.317 103 R C -0.302 175.885 176.300 -0.188 0.000 0.968 103 R CA -0.700 55.430 56.100 0.049 0.000 0.849 103 R CB 1.632 31.952 30.300 0.033 0.000 1.128 103 R HN 0.480 nan 8.270 nan 0.000 0.448 104 R N 3.939 124.213 120.500 -0.376 0.000 2.347 104 R HA 0.230 4.570 4.340 0.000 0.000 0.304 104 R C -2.215 173.745 176.300 -0.566 0.000 1.072 104 R CA -1.516 53.985 56.100 -0.998 0.000 0.980 104 R CB 0.406 30.257 30.300 -0.748 0.000 0.986 104 R HN 0.305 nan 8.270 nan 0.000 0.448 105 P HA -0.086 nan 4.420 nan 0.000 0.265 105 P C 1.144 178.321 177.300 -0.205 0.000 1.193 105 P CA -0.179 62.757 63.100 -0.274 0.000 0.765 105 P CB 0.667 32.249 31.700 -0.196 0.000 0.823 106 V N 1.716 121.549 119.914 -0.135 0.000 2.380 106 V HA -0.314 3.806 4.120 0.000 0.000 0.251 106 V C 1.235 177.285 176.094 -0.073 0.000 1.063 106 V CA 2.301 64.544 62.300 -0.095 0.000 1.055 106 V CB -1.772 30.010 31.823 -0.068 0.000 0.657 106 V HN 0.665 nan 8.190 nan 0.000 0.455 107 N N 0.202 118.864 118.700 -0.063 0.000 2.449 107 N HA 0.141 4.881 4.740 0.000 0.000 0.191 107 N C -0.024 175.469 175.510 -0.030 0.000 1.161 107 N CA 0.042 53.071 53.050 -0.036 0.000 0.863 107 N CB 0.335 38.810 38.487 -0.019 0.000 0.980 107 N HN 0.467 nan 8.380 nan 0.000 0.458 108 V N 1.601 121.480 119.914 -0.058 0.000 2.384 108 V HA 0.351 4.471 4.120 0.000 0.000 0.287 108 V C -2.144 173.939 176.094 -0.019 0.000 1.020 108 V CA -2.008 60.274 62.300 -0.031 0.000 0.850 108 V CB 1.432 33.224 31.823 -0.051 0.000 0.987 108 V HN 0.022 nan 8.190 nan 0.000 0.436 109 P HA 0.055 nan 4.420 nan 0.000 0.268 109 P C 0.711 178.050 177.300 0.064 0.000 1.208 109 P CA -0.223 62.896 63.100 0.031 0.000 0.777 109 P CB 0.656 32.377 31.700 0.036 0.000 0.875 110 L N 2.681 123.938 121.223 0.057 0.000 2.012 110 L HA -0.189 4.151 4.340 0.000 0.000 0.210 110 L C 1.939 178.876 176.870 0.111 0.000 1.073 110 L CA 2.086 56.980 54.840 0.091 0.000 0.748 110 L CB -1.266 40.828 42.059 0.058 0.000 0.891 110 L HN 0.509 nan 8.230 nan 0.000 0.431 111 D N -1.459 118.984 120.400 0.072 0.000 2.144 111 D HA -0.294 4.346 4.640 0.000 0.000 0.199 111 D C 2.171 178.511 176.300 0.067 0.000 0.984 111 D CA 1.405 55.440 54.000 0.057 0.000 0.834 111 D CB -0.523 40.299 40.800 0.036 0.000 0.955 111 D HN 0.427 nan 8.370 nan 0.000 0.465 112 M N -0.941 118.711 119.600 0.088 0.000 2.132 112 M HA -0.085 4.395 4.480 0.000 0.000 0.263 112 M C 1.985 178.372 176.300 0.146 0.000 1.065 112 M CA 1.092 56.449 55.300 0.095 0.000 1.122 112 M CB -0.176 32.480 32.600 0.093 0.000 1.365 112 M HN -0.052 nan 8.290 nan 0.000 0.411 113 F N 1.005 120.961 119.950 0.009 0.000 2.171 113 F HA -0.194 4.333 4.527 0.000 0.000 0.300 113 F C 2.694 178.497 175.800 0.005 0.000 1.090 113 F CA 1.760 59.765 58.000 0.008 0.000 1.293 113 F CB -0.672 38.326 39.000 -0.004 0.000 1.013 113 F HN 0.362 nan 8.300 nan 0.000 0.486 114 S N -0.409 115.285 115.700 -0.010 0.000 2.399 114 S HA -0.209 4.261 4.470 0.000 0.000 0.231 114 S C 1.783 176.312 174.600 -0.120 0.000 1.022 114 S CA 1.347 59.479 58.200 -0.114 0.000 0.983 114 S CB -0.812 62.374 63.200 -0.023 0.000 0.803 114 S HN 0.621 nan 8.310 nan 0.000 0.480 115 E N 1.032 121.199 120.200 -0.055 0.000 2.106 115 E HA -0.101 4.249 4.350 0.000 0.000 0.192 115 E C 2.178 178.756 176.600 -0.037 0.000 0.984 115 E CA 1.122 57.501 56.400 -0.036 0.000 0.806 115 E CB -0.106 29.587 29.700 -0.013 0.000 0.750 115 E HN 0.542 nan 8.360 nan 0.000 0.458 116 E N 0.846 121.017 120.200 -0.049 0.000 2.072 116 E HA -0.112 4.238 4.350 0.000 0.000 0.190 116 E C 2.202 178.804 176.600 0.003 0.000 0.982 116 E CA 0.615 57.039 56.400 0.041 0.000 0.803 116 E CB -0.165 29.601 29.700 0.110 0.000 0.755 116 E HN 0.346 nan 8.360 nan 0.000 0.453 117 I N 1.284 121.686 120.570 -0.281 0.000 2.208 117 I HA -0.289 3.881 4.170 0.000 0.000 0.245 117 I C 2.663 178.662 176.117 -0.197 0.000 1.097 117 I CA 1.249 62.343 61.300 -0.343 0.000 1.363 117 I CB -0.243 37.465 38.000 -0.487 0.000 1.051 117 I HN 0.068 nan 8.210 nan 0.000 0.413 118 K N 0.892 121.208 120.400 -0.140 0.000 2.025 118 K HA -0.237 4.083 4.320 0.000 0.000 0.207 118 K C 2.318 178.867 176.600 -0.086 0.000 1.049 118 K CA 1.642 57.870 56.287 -0.098 0.000 0.933 118 K CB -0.249 32.217 32.500 -0.057 0.000 0.714 118 K HN 0.132 nan 8.250 nan 0.000 0.438 119 F N 0.923 120.749 119.950 -0.207 0.000 2.095 119 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 119 F C 1.452 177.040 175.800 -0.354 0.000 1.104 119 F CA 1.558 59.378 58.000 -0.300 0.000 1.232 119 F CB -0.436 38.290 39.000 -0.456 0.000 0.987 119 F HN 0.064 nan 8.300 nan 0.000 0.475 120 Y N 0.724 120.859 120.300 -0.274 0.000 2.578 120 Y HA 0.055 4.605 4.550 -0.000 0.000 0.297 120 Y C 0.613 176.314 175.900 -0.331 0.000 1.176 120 Y CA 0.674 58.548 58.100 -0.375 0.000 1.315 120 Y CB -0.751 37.567 38.460 -0.236 0.000 1.031 120 Y HN 0.160 nan 8.280 nan 0.000 0.524 121 E N 0.373 120.451 120.200 -0.204 0.000 2.271 121 E HA -0.222 4.128 4.350 0.000 0.000 0.223 121 E C -0.946 175.516 176.600 -0.229 0.000 1.223 121 E CA -0.004 56.283 56.400 -0.187 0.000 0.704 121 E CB -1.790 27.817 29.700 -0.156 0.000 1.194 121 E HN 0.436 nan 8.360 nan 0.000 0.375 122 L N 0.462 121.482 121.223 -0.338 0.000 2.312 122 L HA 0.544 4.884 4.340 0.000 0.000 0.281 122 L C 1.175 177.797 176.870 -0.413 0.000 1.070 122 L CA -0.278 54.214 54.840 -0.580 0.000 0.805 122 L CB 1.114 42.597 42.059 -0.960 0.000 1.174 122 L HN 0.174 nan 8.230 nan 0.000 0.434 123 G N 1.214 109.813 108.800 -0.336 0.000 2.471 123 G HA2 0.466 4.426 3.960 0.000 0.000 0.332 123 G HA3 0.466 4.426 3.960 0.000 0.000 0.332 123 G C 0.021 174.870 174.900 -0.084 0.000 1.176 123 G CA -0.266 44.741 45.100 -0.155 0.000 0.949 123 G HN 0.783 nan 8.290 nan 0.000 0.488 124 E N -0.636 119.541 120.200 -0.038 0.000 2.306 124 E HA 0.011 4.361 4.350 0.000 0.000 0.201 124 E C 0.495 177.103 176.600 0.014 0.000 0.874 124 E CA -0.238 56.165 56.400 0.006 0.000 0.972 124 E CB 0.381 30.077 29.700 -0.007 0.000 0.957 124 E HN 0.639 nan 8.360 nan 0.000 0.492 125 E N 1.801 122.004 120.200 0.005 0.000 2.752 125 E HA 0.037 4.387 4.350 0.000 0.000 0.241 125 E C -0.821 175.792 176.600 0.022 0.000 1.016 125 E CA -0.302 56.104 56.400 0.010 0.000 0.952 125 E CB 0.309 30.012 29.700 0.005 0.000 0.921 125 E HN 0.138 nan 8.360 nan 0.000 0.515 126 A N 0.000 122.831 122.820 0.018 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.049 52.037 0.020 0.000 0.836 126 A CB 0.000 19.006 19.000 0.011 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486