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 3h0r_1_R DATA FIRST_RESID 2 DATA SEQUENCE VDREWVLKIA KLARLELKEE EIEVFQKQLS DILDFIDQLK ELDTENVEPY DATA SEQUENCE IQEFEETPMR EDEPHPSLDR EKALMNAPER KDGFFVVPRV V 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.050 176.094 -0.073 0.000 1.182 2 V CA 0.000 62.145 62.300 -0.259 0.000 1.235 2 V CB 0.000 31.442 31.823 -0.636 0.000 1.184 3 D N 2.852 123.264 120.400 0.020 0.000 2.406 3 D HA 0.094 4.734 4.640 -0.000 0.000 0.234 3 D C 1.133 177.550 176.300 0.195 0.000 1.196 3 D CA 0.568 54.642 54.000 0.125 0.000 0.881 3 D CB 0.684 41.582 40.800 0.164 0.000 1.205 3 D HN 0.628 nan 8.370 nan 0.000 0.453 4 R N 1.250 121.833 120.500 0.137 0.000 2.075 4 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 4 R C 1.742 178.127 176.300 0.142 0.000 1.126 4 R CA 1.363 57.542 56.100 0.132 0.000 0.963 4 R CB -0.017 30.333 30.300 0.082 0.000 0.858 4 R HN 0.560 nan 8.270 nan 0.000 0.435 5 E N -0.545 119.733 120.200 0.130 0.000 2.097 5 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 5 E C 1.543 178.230 176.600 0.145 0.000 1.000 5 E CA 1.717 58.185 56.400 0.113 0.000 0.804 5 E CB -0.259 29.503 29.700 0.103 0.000 0.740 5 E HN 0.488 nan 8.360 nan 0.000 0.454 6 W N 0.423 121.735 121.300 0.020 0.000 2.353 6 W HA -0.239 4.421 4.660 0.000 0.000 0.319 6 W C 2.105 178.639 176.519 0.024 0.000 1.207 6 W CA 1.780 59.136 57.345 0.019 0.000 1.291 6 W CB -0.583 28.888 29.460 0.019 0.000 1.159 6 W HN -0.117 nan 8.180 nan 0.000 0.478 7 V N 1.378 121.495 119.914 0.338 0.000 2.324 7 V HA -0.360 3.760 4.120 -0.000 0.000 0.250 7 V C 2.293 178.367 176.094 -0.033 0.000 1.060 7 V CA 2.137 64.530 62.300 0.156 0.000 1.042 7 V CB -1.197 30.797 31.823 0.286 0.000 0.650 7 V HN 0.283 nan 8.190 nan 0.000 0.450 8 L N -0.507 120.719 121.223 0.005 0.000 2.141 8 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 8 L C 2.591 179.412 176.870 -0.082 0.000 1.094 8 L CA 1.616 56.444 54.840 -0.020 0.000 0.763 8 L CB -0.489 41.575 42.059 0.010 0.000 0.908 8 L HN 0.301 nan 8.230 nan 0.000 0.437 9 K N 0.342 120.661 120.400 -0.135 0.000 2.062 9 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 9 K C 2.113 178.562 176.600 -0.250 0.000 1.051 9 K CA 1.059 57.243 56.287 -0.171 0.000 0.941 9 K CB 0.155 32.549 32.500 -0.177 0.000 0.719 9 K HN 0.137 nan 8.250 nan 0.000 0.440 10 I N 1.494 121.812 120.570 -0.421 0.000 2.252 10 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 10 I C 2.542 178.507 176.117 -0.253 0.000 1.102 10 I CA 1.300 62.332 61.300 -0.447 0.000 1.385 10 I CB -1.380 36.146 38.000 -0.790 0.000 1.064 10 I HN 0.187 nan 8.210 nan 0.000 0.414 11 A N 0.720 123.426 122.820 -0.189 0.000 1.902 11 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 11 A C 2.448 179.984 177.584 -0.080 0.000 1.181 11 A CA 1.797 53.774 52.037 -0.099 0.000 0.623 11 A CB -0.567 18.411 19.000 -0.037 0.000 0.818 11 A HN 0.364 nan 8.150 nan 0.000 0.443 12 K N -0.368 119.982 120.400 -0.083 0.000 2.103 12 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 12 K C 1.849 178.408 176.600 -0.068 0.000 1.048 12 K CA 1.305 57.554 56.287 -0.063 0.000 0.930 12 K CB -0.294 32.171 32.500 -0.059 0.000 0.716 12 K HN 0.480 nan 8.250 nan 0.000 0.444 13 L N -0.002 121.165 121.223 -0.092 0.000 2.131 13 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 13 L C 2.163 178.991 176.870 -0.070 0.000 1.092 13 L CA 1.223 56.013 54.840 -0.084 0.000 0.759 13 L CB -0.230 41.765 42.059 -0.107 0.000 0.903 13 L HN 0.276 nan 8.230 nan 0.000 0.435 14 A N -1.635 121.139 122.820 -0.077 0.000 2.308 14 A HA 0.083 4.403 4.320 -0.000 0.000 0.217 14 A C 0.545 178.101 177.584 -0.046 0.000 1.216 14 A CA -0.292 51.708 52.037 -0.063 0.000 0.864 14 A CB 0.129 19.084 19.000 -0.075 0.000 0.902 14 A HN 0.323 nan 8.150 nan 0.000 0.499 15 R N -1.095 119.379 120.500 -0.042 0.000 3.209 15 R HA -0.149 4.191 4.340 -0.000 0.000 0.252 15 R C -1.247 175.042 176.300 -0.018 0.000 0.958 15 R CA 0.622 56.705 56.100 -0.028 0.000 0.651 15 R CB -2.742 27.544 30.300 -0.024 0.000 1.142 15 R HN 0.514 nan 8.270 nan 0.000 0.441 16 L N 0.227 121.440 121.223 -0.016 0.000 2.319 16 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 16 L C 0.948 177.826 176.870 0.013 0.000 1.005 16 L CA -0.327 54.517 54.840 0.005 0.000 0.828 16 L CB 1.966 44.034 42.059 0.014 0.000 1.227 16 L HN 0.061 nan 8.230 nan 0.000 0.415 17 E N 4.691 124.901 120.200 0.017 0.000 1.865 17 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 17 E C -0.661 175.959 176.600 0.034 0.000 1.177 17 E CA -0.386 56.026 56.400 0.019 0.000 0.932 17 E CB 0.469 30.176 29.700 0.012 0.000 1.066 17 E HN 0.509 nan 8.360 nan 0.000 0.405 18 L N 3.750 125.002 121.223 0.048 0.000 2.426 18 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 18 L C 0.669 177.559 176.870 0.033 0.000 1.169 18 L CA 0.118 54.999 54.840 0.068 0.000 0.836 18 L CB 0.560 42.687 42.059 0.113 0.000 1.112 18 L HN 0.299 nan 8.230 nan 0.000 0.465 19 K N 1.332 121.741 120.400 0.015 0.000 2.126 19 K HA 0.029 4.349 4.320 -0.000 0.000 0.257 19 K C 0.719 177.306 176.600 -0.021 0.000 1.007 19 K CA -0.421 55.862 56.287 -0.006 0.000 0.928 19 K CB 0.883 33.373 32.500 -0.016 0.000 1.013 19 K HN 0.371 nan 8.250 nan 0.000 0.473 20 E N 1.643 121.831 120.200 -0.019 0.000 2.171 20 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 20 E C 0.852 177.425 176.600 -0.044 0.000 0.997 20 E CA 1.694 58.082 56.400 -0.020 0.000 0.810 20 E CB 0.128 29.820 29.700 -0.014 0.000 0.738 20 E HN 0.523 nan 8.360 nan 0.000 0.467 21 E N 0.250 120.411 120.200 -0.065 0.000 2.047 21 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 21 E C 1.990 178.483 176.600 -0.179 0.000 0.987 21 E CA 1.410 57.751 56.400 -0.098 0.000 0.799 21 E CB -0.173 29.474 29.700 -0.090 0.000 0.752 21 E HN 0.384 nan 8.360 nan 0.000 0.449 22 E N 0.345 120.407 120.200 -0.230 0.000 2.110 22 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 22 E C 2.078 178.459 176.600 -0.364 0.000 0.988 22 E CA 0.812 56.919 56.400 -0.489 0.000 0.804 22 E CB -0.163 29.333 29.700 -0.340 0.000 0.745 22 E HN 0.262 nan 8.360 nan 0.000 0.458 23 I N 1.319 121.830 120.570 -0.097 0.000 2.099 23 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 23 I C 2.301 178.431 176.117 0.023 0.000 1.066 23 I CA 1.476 62.792 61.300 0.027 0.000 1.324 23 I CB -0.377 37.645 38.000 0.038 0.000 1.037 23 I HN 0.098 nan 8.210 nan 0.000 0.401 24 E N 0.370 120.557 120.200 -0.023 0.000 2.085 24 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 24 E C 2.301 178.890 176.600 -0.018 0.000 0.994 24 E CA 1.479 57.873 56.400 -0.011 0.000 0.801 24 E CB -0.096 29.589 29.700 -0.026 0.000 0.743 24 E HN 0.329 nan 8.360 nan 0.000 0.453 25 V N 0.648 120.503 119.914 -0.099 0.000 2.379 25 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 25 V C 1.878 177.996 176.094 0.039 0.000 1.044 25 V CA 1.429 63.667 62.300 -0.103 0.000 1.036 25 V CB -0.453 31.223 31.823 -0.246 0.000 0.664 25 V HN 0.184 nan 8.190 nan 0.000 0.453 26 F N 0.426 120.405 119.950 0.049 0.000 2.502 26 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 26 F C 2.447 178.305 175.800 0.096 0.000 1.111 26 F CA 0.457 58.502 58.000 0.074 0.000 1.445 26 F CB -0.943 38.109 39.000 0.087 0.000 1.081 26 F HN 0.230 nan 8.300 nan 0.000 0.558 27 Q N 0.105 120.048 119.800 0.237 0.000 2.046 27 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 27 Q C 2.377 178.435 176.000 0.096 0.000 0.975 27 Q CA 1.409 57.308 55.803 0.161 0.000 0.836 27 Q CB -0.149 28.654 28.738 0.107 0.000 0.896 27 Q HN 0.351 nan 8.270 nan 0.000 0.428 28 K N 0.735 121.185 120.400 0.084 0.000 2.021 28 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 28 K C 2.022 178.658 176.600 0.061 0.000 1.047 28 K CA 1.095 57.411 56.287 0.049 0.000 0.943 28 K CB 0.089 32.609 32.500 0.033 0.000 0.725 28 K HN 0.182 nan 8.250 nan 0.000 0.439 29 Q N 0.493 120.358 119.800 0.109 0.000 2.096 29 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 29 Q C 2.216 178.270 176.000 0.091 0.000 0.982 29 Q CA 1.529 57.399 55.803 0.112 0.000 0.850 29 Q CB -0.040 28.816 28.738 0.197 0.000 0.901 29 Q HN 0.331 nan 8.270 nan 0.000 0.422 30 L N -0.287 121.004 121.223 0.113 0.000 2.179 30 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 30 L C 2.430 179.290 176.870 -0.016 0.000 1.096 30 L CA 0.483 55.368 54.840 0.074 0.000 0.779 30 L CB -0.292 41.861 42.059 0.157 0.000 0.922 30 L HN 0.122 nan 8.230 nan 0.000 0.443 31 S N 0.086 115.759 115.700 -0.045 0.000 2.359 31 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 31 S C 1.492 176.071 174.600 -0.034 0.000 1.035 31 S CA 1.654 59.800 58.200 -0.089 0.000 1.018 31 S CB -0.261 62.896 63.200 -0.072 0.000 0.876 31 S HN 0.440 nan 8.310 nan 0.000 0.448 32 D N 1.276 121.678 120.400 0.003 0.000 2.078 32 D HA -0.045 4.595 4.640 -0.000 0.000 0.193 32 D C 1.842 178.185 176.300 0.071 0.000 0.990 32 D CA 0.969 54.984 54.000 0.024 0.000 0.827 32 D CB -0.476 40.330 40.800 0.009 0.000 0.975 32 D HN 0.335 nan 8.370 nan 0.000 0.451 33 I N 0.218 120.835 120.570 0.079 0.000 2.361 33 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 33 I C 2.005 178.210 176.117 0.146 0.000 1.133 33 I CA 0.397 61.791 61.300 0.157 0.000 1.413 33 I CB 0.011 38.083 38.000 0.120 0.000 1.073 33 I HN 0.009 nan 8.210 nan 0.000 0.424 34 L N 0.112 121.369 121.223 0.055 0.000 2.156 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 34 L C 1.967 178.844 176.870 0.012 0.000 1.095 34 L CA 1.774 56.619 54.840 0.009 0.000 0.770 34 L CB -0.965 41.051 42.059 -0.071 0.000 0.914 34 L HN 0.239 nan 8.230 nan 0.000 0.439 35 D N -1.617 118.804 120.400 0.035 0.000 2.183 35 D HA -0.190 4.450 4.640 -0.000 0.000 0.203 35 D C 2.028 178.389 176.300 0.102 0.000 0.969 35 D CA 0.776 54.802 54.000 0.043 0.000 0.842 35 D CB -0.028 40.795 40.800 0.039 0.000 0.957 35 D HN 0.248 nan 8.370 nan 0.000 0.484 36 F N 1.978 121.916 119.950 -0.020 0.000 2.146 36 F HA -0.052 4.475 4.527 -0.000 0.000 0.298 36 F C 1.982 177.775 175.800 -0.012 0.000 1.096 36 F CA 0.910 58.902 58.000 -0.013 0.000 1.275 36 F CB -0.215 38.780 39.000 -0.008 0.000 1.008 36 F HN -0.089 nan 8.300 nan 0.000 0.480 37 I N -2.453 118.023 120.570 -0.157 0.000 3.793 37 I HA 0.175 4.345 4.170 -0.000 0.000 0.315 37 I C 0.364 176.386 176.117 -0.158 0.000 1.275 37 I CA 0.219 61.362 61.300 -0.261 0.000 1.214 37 I CB -0.659 37.269 38.000 -0.120 0.000 1.018 37 I HN -0.101 nan 8.210 nan 0.000 0.439 38 D N 2.068 122.407 120.400 -0.101 0.000 2.885 38 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 38 D C 1.062 177.317 176.300 -0.075 0.000 1.129 38 D CA 0.254 54.214 54.000 -0.067 0.000 0.991 38 D CB 0.332 41.107 40.800 -0.041 0.000 1.137 38 D HN 0.343 nan 8.370 nan 0.000 0.459 39 Q N 0.165 119.905 119.800 -0.099 0.000 2.245 39 Q HA 0.150 4.490 4.340 -0.000 0.000 0.236 39 Q C 1.684 177.645 176.000 -0.065 0.000 0.842 39 Q CA 0.078 55.827 55.803 -0.089 0.000 0.945 39 Q CB 0.541 29.203 28.738 -0.127 0.000 1.122 39 Q HN 0.487 nan 8.270 nan 0.000 0.506 40 L N 0.279 121.466 121.223 -0.060 0.000 2.509 40 L HA 0.061 4.401 4.340 -0.000 0.000 0.222 40 L C 1.922 178.775 176.870 -0.029 0.000 1.123 40 L CA 0.388 55.202 54.840 -0.044 0.000 0.856 40 L CB -0.171 41.863 42.059 -0.042 0.000 0.985 40 L HN 0.058 nan 8.230 nan 0.000 0.456 41 K N 1.043 121.427 120.400 -0.026 0.000 2.113 41 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 41 K C 1.696 178.286 176.600 -0.016 0.000 1.047 41 K CA 1.631 57.907 56.287 -0.018 0.000 0.928 41 K CB -0.145 32.345 32.500 -0.017 0.000 0.716 41 K HN 0.432 nan 8.250 nan 0.000 0.446 42 E N 0.557 120.745 120.200 -0.019 0.000 2.401 42 E HA -0.099 4.251 4.350 -0.000 0.000 0.199 42 E C 0.265 176.857 176.600 -0.014 0.000 1.023 42 E CA 0.418 56.808 56.400 -0.016 0.000 0.859 42 E CB -0.095 29.593 29.700 -0.019 0.000 0.780 42 E HN 0.245 nan 8.360 nan 0.000 0.523 43 L N 1.022 122.236 121.223 -0.014 0.000 2.334 43 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 43 L C -0.271 176.595 176.870 -0.006 0.000 1.020 43 L CA -1.033 53.801 54.840 -0.010 0.000 0.812 43 L CB 1.398 43.450 42.059 -0.012 0.000 1.264 43 L HN -0.112 nan 8.230 nan 0.000 0.439 44 D N -0.270 120.128 120.400 -0.004 0.000 2.317 44 D HA 0.243 4.883 4.640 -0.000 0.000 0.234 44 D C 0.375 176.676 176.300 0.002 0.000 1.112 44 D CA -0.290 53.709 54.000 -0.001 0.000 0.840 44 D CB 1.158 41.957 40.800 -0.001 0.000 1.078 44 D HN 0.577 nan 8.370 nan 0.000 0.486 45 T N -0.237 114.319 114.554 0.003 0.000 3.111 45 T HA 0.163 4.513 4.350 -0.000 0.000 0.284 45 T C 0.136 174.840 174.700 0.007 0.000 0.983 45 T CA -0.551 61.553 62.100 0.007 0.000 0.900 45 T CB -0.366 68.507 68.868 0.008 0.000 1.132 45 T HN 0.383 nan 8.240 nan 0.000 0.531 46 E N 3.373 123.576 120.200 0.005 0.000 2.614 46 E HA 0.086 4.436 4.350 -0.000 0.000 0.245 46 E C 0.077 176.679 176.600 0.004 0.000 1.039 46 E CA -0.067 56.336 56.400 0.004 0.000 0.948 46 E CB -0.104 29.598 29.700 0.003 0.000 0.937 46 E HN 0.298 nan 8.360 nan 0.000 0.498 47 N N 0.715 119.418 118.700 0.005 0.000 2.999 47 N HA -0.141 4.599 4.740 -0.000 0.000 0.242 47 N C -1.171 174.342 175.510 0.006 0.000 1.016 47 N CA 0.466 53.518 53.050 0.004 0.000 0.894 47 N CB -0.811 37.678 38.487 0.002 0.000 1.113 47 N HN 0.191 nan 8.380 nan 0.000 0.555 48 V N 1.442 121.362 119.914 0.009 0.000 2.417 48 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 48 V C 0.357 176.461 176.094 0.017 0.000 1.024 48 V CA -0.620 61.689 62.300 0.014 0.000 0.861 48 V CB 2.233 34.067 31.823 0.019 0.000 0.985 48 V HN -0.039 nan 8.190 nan 0.000 0.436 49 E N 5.880 126.089 120.200 0.015 0.000 2.223 49 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 49 E C -2.062 174.556 176.600 0.031 0.000 1.046 49 E CA -1.757 54.651 56.400 0.014 0.000 0.857 49 E CB 0.824 30.522 29.700 -0.003 0.000 1.055 49 E HN 0.498 nan 8.360 nan 0.000 0.409 50 P HA -0.149 nan 4.420 nan 0.000 0.266 50 P C -0.278 177.073 177.300 0.086 0.000 1.180 50 P CA 0.212 63.354 63.100 0.070 0.000 0.765 50 P CB 0.200 31.934 31.700 0.057 0.000 0.806 51 Y N 3.223 123.534 120.300 0.019 0.000 2.650 51 Y HA 0.198 4.748 4.550 -0.000 0.000 0.331 51 Y C 0.295 176.219 175.900 0.040 0.000 1.165 51 Y CA 0.390 58.505 58.100 0.025 0.000 1.473 51 Y CB -0.172 38.299 38.460 0.018 0.000 1.224 51 Y HN 0.135 nan 8.280 nan 0.000 0.533 52 I N 5.802 126.048 120.570 -0.540 0.000 2.730 52 I HA 0.258 4.428 4.170 -0.000 0.000 0.298 52 I C -0.846 174.923 176.117 -0.579 0.000 1.089 52 I CA -1.436 59.652 61.300 -0.354 0.000 1.041 52 I CB 2.126 40.104 38.000 -0.035 0.000 1.235 52 I HN 0.538 nan 8.210 nan 0.000 0.423 53 Q N 2.750 122.404 119.800 -0.242 0.000 2.395 53 Q HA 0.278 4.618 4.340 -0.000 0.000 0.271 53 Q C -0.755 175.300 176.000 0.092 0.000 1.026 53 Q CA -0.282 55.486 55.803 -0.059 0.000 0.900 53 Q CB 0.993 29.791 28.738 0.100 0.000 1.266 53 Q HN 0.503 nan 8.270 nan 0.000 0.430 54 E N 0.686 120.908 120.200 0.037 0.000 2.319 54 E HA 0.244 4.594 4.350 -0.000 0.000 0.268 54 E C -0.622 176.052 176.600 0.124 0.000 1.050 54 E CA -0.275 56.113 56.400 -0.021 0.000 0.878 54 E CB 0.499 30.126 29.700 -0.121 0.000 1.066 54 E HN 0.732 nan 8.360 nan 0.000 0.406 55 F N 0.052 119.980 119.950 -0.036 0.000 2.897 55 F HA 0.368 4.895 4.527 -0.000 0.000 0.377 55 F C 0.974 176.764 175.800 -0.017 0.000 0.917 55 F CA -0.026 57.961 58.000 -0.022 0.000 1.079 55 F CB 0.320 39.307 39.000 -0.021 0.000 1.068 55 F HN 0.548 nan 8.300 nan 0.000 0.581 56 E N 1.513 121.541 120.200 -0.287 0.000 4.182 56 E HA -0.252 4.098 4.350 -0.000 0.000 0.183 56 E C -0.347 176.248 176.600 -0.009 0.000 1.205 56 E CA 2.206 58.527 56.400 -0.132 0.000 2.410 56 E CB -1.274 28.408 29.700 -0.030 0.000 1.780 56 E HN 0.643 nan 8.360 nan 0.000 0.434 57 E N -0.022 120.283 120.200 0.174 0.000 2.293 57 E HA 0.432 4.782 4.350 -0.000 0.000 0.270 57 E C -1.197 175.581 176.600 0.296 0.000 0.879 57 E CA -0.172 56.350 56.400 0.204 0.000 0.756 57 E CB 1.833 31.594 29.700 0.101 0.000 1.208 57 E HN 0.190 nan 8.360 nan 0.000 0.428 58 T N 3.616 118.305 114.554 0.225 0.000 2.853 58 T HA 0.136 4.486 4.350 -0.000 0.000 0.298 58 T C -2.245 172.468 174.700 0.022 0.000 0.978 58 T CA -0.937 61.201 62.100 0.064 0.000 1.152 58 T CB 0.049 68.932 68.868 0.025 0.000 0.914 58 T HN 0.131 nan 8.240 nan 0.000 0.539 59 P HA 0.287 nan 4.420 nan 0.000 0.264 59 P C -0.565 176.723 177.300 -0.020 0.000 1.229 59 P CA 0.240 63.328 63.100 -0.020 0.000 0.780 59 P CB 0.215 31.887 31.700 -0.047 0.000 0.808 60 M N 2.224 121.823 119.600 -0.002 0.000 2.658 60 M HA 0.514 4.994 4.480 -0.000 0.000 0.295 60 M C -0.012 176.294 176.300 0.011 0.000 1.248 60 M CA -0.864 54.436 55.300 0.001 0.000 0.843 60 M CB 3.380 35.983 32.600 0.004 0.000 1.749 60 M HN 0.144 nan 8.290 nan 0.000 0.464 61 R N 0.929 121.438 120.500 0.015 0.000 2.621 61 R HA 0.410 4.750 4.340 -0.000 0.000 0.292 61 R C -1.003 175.309 176.300 0.020 0.000 0.969 61 R CA -0.638 55.478 56.100 0.027 0.000 0.887 61 R CB 1.572 31.898 30.300 0.042 0.000 1.180 61 R HN 0.554 nan 8.270 nan 0.000 0.450 62 E N 1.685 121.895 120.200 0.015 0.000 2.438 62 E HA -0.100 4.250 4.350 -0.000 0.000 0.261 62 E C -0.514 176.081 176.600 -0.009 0.000 1.103 62 E CA 0.348 56.747 56.400 -0.001 0.000 0.959 62 E CB 0.504 30.198 29.700 -0.011 0.000 0.958 62 E HN 0.570 nan 8.360 nan 0.000 0.447 63 D N 1.652 122.042 120.400 -0.016 0.000 2.896 63 D HA 0.071 4.711 4.640 -0.000 0.000 0.240 63 D C -0.942 175.334 176.300 -0.040 0.000 1.193 63 D CA -0.050 53.939 54.000 -0.019 0.000 0.983 63 D CB -0.252 40.541 40.800 -0.012 0.000 1.074 63 D HN 0.193 nan 8.370 nan 0.000 0.496 64 E N 1.283 121.439 120.200 -0.073 0.000 2.234 64 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 64 E C -2.154 174.343 176.600 -0.171 0.000 0.877 64 E CA -1.955 54.374 56.400 -0.118 0.000 0.758 64 E CB 1.270 30.880 29.700 -0.149 0.000 1.170 64 E HN 0.180 nan 8.360 nan 0.000 0.415 65 P HA -0.033 nan 4.420 nan 0.000 0.266 65 P C -1.149 176.051 177.300 -0.168 0.000 1.186 65 P CA 0.410 63.456 63.100 -0.089 0.000 0.767 65 P CB 0.327 31.998 31.700 -0.048 0.000 0.820 66 H N 0.692 119.760 119.070 -0.003 0.000 2.667 66 H HA 0.319 4.875 4.556 -0.000 0.000 0.353 66 H C -1.936 173.391 175.328 -0.003 0.000 1.072 66 H CA -1.857 54.189 56.048 -0.002 0.000 1.214 66 H CB 0.693 30.453 29.762 -0.002 0.000 1.600 66 H HN 0.326 nan 8.280 nan 0.000 0.527 67 P HA -0.072 nan 4.420 nan 0.000 0.255 67 P C -0.390 176.942 177.300 0.054 0.000 1.151 67 P CA 0.527 63.669 63.100 0.070 0.000 0.767 67 P CB 0.411 32.146 31.700 0.058 0.000 0.736 68 S N 1.946 117.669 115.700 0.037 0.000 2.589 68 S HA 0.118 4.588 4.470 -0.000 0.000 0.265 68 S C 0.269 174.878 174.600 0.015 0.000 1.342 68 S CA -0.536 57.679 58.200 0.026 0.000 1.005 68 S CB 0.186 63.397 63.200 0.018 0.000 0.909 68 S HN 0.399 nan 8.310 nan 0.000 0.555 69 L N 2.343 123.574 121.223 0.013 0.000 2.410 69 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 69 L C 0.023 176.895 176.870 0.003 0.000 1.152 69 L CA -0.165 54.681 54.840 0.009 0.000 0.855 69 L CB 0.296 42.364 42.059 0.015 0.000 1.129 69 L HN 0.598 nan 8.230 nan 0.000 0.463 70 D N 2.971 123.369 120.400 -0.003 0.000 2.493 70 D HA -0.056 4.584 4.640 -0.000 0.000 0.240 70 D C 1.317 177.605 176.300 -0.020 0.000 1.142 70 D CA 0.529 54.522 54.000 -0.012 0.000 0.872 70 D CB 0.728 41.521 40.800 -0.011 0.000 1.173 70 D HN 0.592 nan 8.370 nan 0.000 0.467 71 R N 2.878 123.357 120.500 -0.035 0.000 2.105 71 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 71 R C 1.757 178.015 176.300 -0.071 0.000 1.135 71 R CA 1.806 57.870 56.100 -0.059 0.000 0.967 71 R CB -0.053 30.197 30.300 -0.084 0.000 0.861 71 R HN 0.737 nan 8.270 nan 0.000 0.442 72 E N 0.425 120.592 120.200 -0.056 0.000 2.118 72 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 72 E C 1.571 178.148 176.600 -0.038 0.000 0.992 72 E CA 1.595 57.964 56.400 -0.052 0.000 0.804 72 E CB 0.149 29.826 29.700 -0.037 0.000 0.741 72 E HN 0.267 nan 8.360 nan 0.000 0.458 73 K N -0.628 119.758 120.400 -0.022 0.000 2.228 73 K HA 0.043 4.363 4.320 -0.000 0.000 0.202 73 K C 1.879 178.486 176.600 0.012 0.000 1.051 73 K CA 0.755 57.039 56.287 -0.005 0.000 0.960 73 K CB 0.126 32.626 32.500 -0.000 0.000 0.743 73 K HN 0.157 nan 8.250 nan 0.000 0.458 74 A N 0.457 123.283 122.820 0.009 0.000 1.970 74 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 74 A C 1.736 179.352 177.584 0.054 0.000 1.170 74 A CA 0.929 53.003 52.037 0.062 0.000 0.645 74 A CB -0.044 18.998 19.000 0.070 0.000 0.816 74 A HN 0.093 nan 8.150 nan 0.000 0.447 75 L N -0.238 120.933 121.223 -0.085 0.000 2.463 75 L HA 0.011 4.351 4.340 -0.000 0.000 0.219 75 L C 2.587 179.417 176.870 -0.066 0.000 1.088 75 L CA 1.448 56.170 54.840 -0.197 0.000 0.849 75 L CB -1.025 40.843 42.059 -0.319 0.000 1.012 75 L HN 0.724 nan 8.230 nan 0.000 0.468 76 M N -1.252 118.331 119.600 -0.029 0.000 2.192 76 M HA -0.244 4.236 4.480 -0.000 0.000 0.256 76 M C 1.107 177.415 176.300 0.014 0.000 1.076 76 M CA 1.956 57.250 55.300 -0.010 0.000 1.075 76 M CB -0.576 32.022 32.600 -0.004 0.000 1.368 76 M HN 0.152 nan 8.290 nan 0.000 0.406 77 N N 1.129 119.855 118.700 0.043 0.000 2.353 77 N HA 0.263 5.003 4.740 -0.000 0.000 0.185 77 N C 0.160 175.717 175.510 0.079 0.000 1.098 77 N CA 0.547 53.632 53.050 0.057 0.000 0.872 77 N CB 0.276 38.803 38.487 0.066 0.000 0.970 77 N HN 0.472 nan 8.380 nan 0.000 0.467 78 A N 2.003 124.883 122.820 0.100 0.000 2.511 78 A HA 0.191 4.511 4.320 -0.000 0.000 0.242 78 A C -0.950 176.686 177.584 0.086 0.000 1.069 78 A CA -0.767 51.355 52.037 0.142 0.000 0.763 78 A CB 0.183 19.273 19.000 0.149 0.000 1.001 78 A HN 0.021 nan 8.150 nan 0.000 0.498 79 P HA -0.135 nan 4.420 nan 0.000 0.216 79 P C 0.299 177.630 177.300 0.052 0.000 1.157 79 P CA 1.560 64.696 63.100 0.060 0.000 0.880 79 P CB 0.310 32.045 31.700 0.060 0.000 0.791 80 E N -0.779 119.462 120.200 0.068 0.000 2.274 80 E HA 0.250 4.600 4.350 -0.000 0.000 0.269 80 E C -0.616 176.014 176.600 0.050 0.000 0.891 80 E CA -0.894 55.537 56.400 0.050 0.000 0.784 80 E CB 1.275 31.004 29.700 0.048 0.000 1.225 80 E HN -0.038 nan 8.360 nan 0.000 0.412 81 R N 3.285 123.791 120.500 0.011 0.000 2.787 81 R HA 0.618 4.958 4.340 -0.000 0.000 0.271 81 R C -1.097 175.210 176.300 0.012 0.000 0.993 81 R CA -0.938 55.150 56.100 -0.021 0.000 0.993 81 R CB 1.981 32.214 30.300 -0.112 0.000 1.155 81 R HN 0.343 nan 8.270 nan 0.000 0.486 82 K N 1.385 121.815 120.400 0.049 0.000 2.571 82 K HA 0.110 4.430 4.320 -0.000 0.000 0.252 82 K C -1.132 175.578 176.600 0.182 0.000 0.956 82 K CA -0.392 55.943 56.287 0.081 0.000 0.822 82 K CB 1.176 33.715 32.500 0.065 0.000 1.286 82 K HN 0.825 nan 8.250 nan 0.000 0.439 83 D N 2.941 123.417 120.400 0.128 0.000 2.882 83 D HA -0.216 4.424 4.640 -0.000 0.000 0.229 83 D C 0.565 176.903 176.300 0.064 0.000 1.167 83 D CA 1.963 56.060 54.000 0.161 0.000 0.759 83 D CB -0.937 40.014 40.800 0.252 0.000 1.088 83 D HN 1.130 nan 8.370 nan 0.000 0.425 84 G N -1.123 107.636 108.800 -0.069 0.000 2.141 84 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.231 84 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.231 84 G C 0.022 174.643 174.900 -0.465 0.000 0.984 84 G CA 0.096 45.025 45.100 -0.285 0.000 0.660 84 G HN 0.378 nan 8.290 nan 0.000 0.525 85 F N -0.233 119.639 119.950 -0.129 0.000 2.480 85 F HA 0.749 5.276 4.527 -0.000 0.000 0.329 85 F C 0.642 176.357 175.800 -0.141 0.000 1.091 85 F CA -1.372 56.581 58.000 -0.079 0.000 0.972 85 F CB 1.044 40.045 39.000 0.002 0.000 1.150 85 F HN -0.033 nan 8.300 nan 0.000 0.467 86 F N 1.779 121.837 119.950 0.181 0.000 2.484 86 F HA 0.405 4.932 4.527 -0.000 0.000 0.360 86 F C 0.138 176.007 175.800 0.116 0.000 1.101 86 F CA -0.420 57.646 58.000 0.110 0.000 1.251 86 F CB 0.438 39.481 39.000 0.072 0.000 1.132 86 F HN -0.034 nan 8.300 nan 0.000 0.570 87 V N 4.342 124.391 119.914 0.226 0.000 2.459 87 V HA 0.684 4.804 4.120 -0.000 0.000 0.295 87 V C -0.355 175.803 176.094 0.108 0.000 1.029 87 V CA -0.757 61.625 62.300 0.136 0.000 0.874 87 V CB 1.554 33.426 31.823 0.081 0.000 0.985 87 V HN 0.657 nan 8.190 nan 0.000 0.438 88 V N 2.732 122.691 119.914 0.075 0.000 3.130 88 V HA 0.795 4.915 4.120 -0.000 0.000 0.310 88 V C -2.557 173.553 176.094 0.027 0.000 1.158 88 V CA -2.011 60.319 62.300 0.050 0.000 1.029 88 V CB 1.693 33.543 31.823 0.046 0.000 1.057 88 V HN 0.733 nan 8.190 nan 0.000 0.436 89 P HA 0.189 nan 4.420 nan 0.000 0.267 89 P C -0.237 177.066 177.300 0.005 0.000 1.200 89 P CA -0.240 62.865 63.100 0.009 0.000 0.772 89 P CB 0.463 32.168 31.700 0.007 0.000 0.855 90 R N 0.951 121.451 120.500 -0.001 0.000 2.640 90 R HA 0.215 4.555 4.340 -0.000 0.000 0.270 90 R C 0.094 176.392 176.300 -0.004 0.000 1.024 90 R CA -0.232 55.864 56.100 -0.006 0.000 1.085 90 R CB 0.173 30.466 30.300 -0.010 0.000 0.963 90 R HN 0.415 nan 8.270 nan 0.000 0.426 91 V N 2.283 122.194 119.914 -0.005 0.000 2.994 91 V HA 0.775 4.895 4.120 -0.000 0.000 0.318 91 V C 0.042 176.132 176.094 -0.007 0.000 1.085 91 V CA -0.683 61.614 62.300 -0.005 0.000 0.998 91 V CB 1.493 33.315 31.823 -0.003 0.000 1.063 91 V HN 0.669 nan 8.190 nan 0.000 0.447 92 V N 0.000 119.910 119.914 -0.006 0.000 2.409 92 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 92 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 92 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 92 V HN 0.000 nan 8.190 nan 0.000 0.556