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 2rfj_1_A DATA FIRST_RESID 20 DATA SEQUENCE MXXXXXXRLT NQLQYLQKVV LKDLWKHSFS WPFQRPVDXX KLQLPDYYTI DATA SEQUENCE IKNPMDLNTI KKRLENKYYA KASECIEDFN TMFSNCYLYN KPGDDIVLMA DATA SEQUENCE QALEKLFMQK LSQMPQ 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.290 176.300 -0.016 0.000 1.140 20 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 20 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 28 L N 1.173 122.407 121.223 0.019 0.000 2.056 28 L HA 0.365 4.706 4.340 0.001 0.000 0.207 28 L C 3.144 180.040 176.870 0.044 0.000 1.078 28 L CA 3.687 58.545 54.840 0.030 0.000 0.749 28 L CB -1.998 40.080 42.059 0.031 0.000 0.901 28 L HN 0.985 nan 8.230 nan 0.000 0.433 29 T N -1.124 113.455 114.554 0.041 0.000 2.788 29 T HA -0.263 4.087 4.350 0.001 0.000 0.268 29 T C 1.995 176.729 174.700 0.056 0.000 1.044 29 T CA 1.628 63.757 62.100 0.049 0.000 1.139 29 T CB -0.584 68.307 68.868 0.038 0.000 0.867 29 T HN 0.561 nan 8.240 nan 0.000 0.454 30 N N 0.976 119.703 118.700 0.046 0.000 2.084 30 N HA -0.093 4.647 4.740 0.001 0.000 0.190 30 N C 2.249 177.804 175.510 0.075 0.000 1.030 30 N CA 1.210 54.291 53.050 0.052 0.000 0.849 30 N CB -0.370 38.133 38.487 0.025 0.000 1.012 30 N HN 0.654 nan 8.380 nan 0.000 0.423 31 Q N 0.338 120.169 119.800 0.053 0.000 2.061 31 Q HA -0.066 4.275 4.340 0.001 0.000 0.204 31 Q C 2.217 178.288 176.000 0.118 0.000 0.984 31 Q CA 1.032 56.874 55.803 0.065 0.000 0.846 31 Q CB -0.198 28.560 28.738 0.032 0.000 0.902 31 Q HN 0.360 nan 8.270 nan 0.000 0.421 32 L N 0.013 121.298 121.223 0.103 0.000 2.056 32 L HA -0.229 4.112 4.340 0.001 0.000 0.207 32 L C 2.800 179.745 176.870 0.125 0.000 1.078 32 L CA 1.314 56.227 54.840 0.121 0.000 0.749 32 L CB -0.600 41.535 42.059 0.127 0.000 0.901 32 L HN 0.236 nan 8.230 nan 0.000 0.433 33 Q N -0.515 119.351 119.800 0.110 0.000 2.124 33 Q HA -0.289 4.051 4.340 0.001 0.000 0.202 33 Q C 2.140 178.208 176.000 0.113 0.000 0.977 33 Q CA 1.953 57.813 55.803 0.094 0.000 0.850 33 Q CB -0.844 27.942 28.738 0.079 0.000 0.901 33 Q HN 0.701 nan 8.270 nan 0.000 0.429 34 Y N 0.292 120.607 120.300 0.025 0.000 2.242 34 Y HA -0.014 4.537 4.550 0.001 0.000 0.291 34 Y C 2.031 177.949 175.900 0.030 0.000 1.137 34 Y CA 1.901 60.010 58.100 0.016 0.000 1.181 34 Y CB -0.132 38.327 38.460 -0.002 0.000 0.989 34 Y HN 0.267 nan 8.280 nan 0.000 0.527 35 L N 0.001 121.325 121.223 0.169 0.000 2.083 35 L HA -0.248 4.093 4.340 0.001 0.000 0.209 35 L C 2.577 179.505 176.870 0.096 0.000 1.083 35 L CA 1.917 56.839 54.840 0.136 0.000 0.752 35 L CB -0.526 41.651 42.059 0.197 0.000 0.899 35 L HN 0.357 nan 8.230 nan 0.000 0.433 36 Q N 0.071 119.914 119.800 0.072 0.000 2.008 36 Q HA -0.189 4.152 4.340 0.001 0.000 0.196 36 Q C 1.980 177.966 176.000 -0.024 0.000 0.973 36 Q CA 1.284 57.110 55.803 0.038 0.000 0.826 36 Q CB 0.250 29.009 28.738 0.035 0.000 0.894 36 Q HN 0.110 nan 8.270 nan 0.000 0.439 37 K N -0.812 119.559 120.400 -0.049 0.000 2.305 37 K HA 0.062 4.382 4.320 0.001 0.000 0.199 37 K C 1.461 177.990 176.600 -0.119 0.000 1.047 37 K CA 0.496 56.742 56.287 -0.067 0.000 0.976 37 K CB 0.488 32.964 32.500 -0.041 0.000 0.765 37 K HN 0.091 nan 8.250 nan 0.000 0.474 38 V N -1.335 118.434 119.914 -0.241 0.000 2.870 38 V HA -0.007 4.113 4.120 0.001 0.000 0.232 38 V C 1.838 177.781 176.094 -0.251 0.000 1.161 38 V CA 0.397 62.487 62.300 -0.350 0.000 1.204 38 V CB -0.031 31.297 31.823 -0.824 0.000 1.003 38 V HN -0.162 nan 8.190 nan 0.000 0.499 39 V N 0.421 120.160 119.914 -0.292 0.000 2.223 39 V HA -0.233 3.888 4.120 0.001 0.000 0.244 39 V C 2.398 178.544 176.094 0.086 0.000 1.045 39 V CA 2.333 64.575 62.300 -0.097 0.000 1.000 39 V CB -0.681 31.099 31.823 -0.072 0.000 0.635 39 V HN 0.476 nan 8.190 nan 0.000 0.445 40 L N 0.538 121.863 121.223 0.169 0.000 2.012 40 L HA -0.207 4.134 4.340 0.001 0.000 0.210 40 L C 2.513 179.514 176.870 0.218 0.000 1.073 40 L CA 2.394 57.398 54.840 0.274 0.000 0.748 40 L CB -0.978 41.210 42.059 0.216 0.000 0.891 40 L HN 0.368 nan 8.230 nan 0.000 0.431 41 K N -0.792 119.667 120.400 0.097 0.000 2.077 41 K HA -0.276 4.044 4.320 0.001 0.000 0.213 41 K C 1.779 178.500 176.600 0.201 0.000 1.051 41 K CA 2.237 58.592 56.287 0.114 0.000 0.929 41 K CB -0.313 32.204 32.500 0.029 0.000 0.715 41 K HN 0.414 nan 8.250 nan 0.000 0.451 42 D N 0.334 120.820 120.400 0.143 0.000 2.144 42 D HA -0.109 4.531 4.640 0.001 0.000 0.200 42 D C 2.006 178.443 176.300 0.228 0.000 0.978 42 D CA 0.825 54.915 54.000 0.149 0.000 0.833 42 D CB -0.061 40.790 40.800 0.085 0.000 0.961 42 D HN 0.138 nan 8.370 nan 0.000 0.470 43 L N 0.046 121.426 121.223 0.262 0.000 2.027 43 L HA -0.073 4.268 4.340 0.001 0.000 0.206 43 L C 2.267 179.348 176.870 0.352 0.000 1.074 43 L CA 1.050 56.064 54.840 0.291 0.000 0.745 43 L CB -0.806 41.441 42.059 0.315 0.000 0.898 43 L HN 0.257 nan 8.230 nan 0.000 0.433 44 W N 1.187 122.587 121.300 0.166 0.000 2.318 44 W HA -0.287 4.373 4.660 0.001 0.000 0.313 44 W C 1.988 178.603 176.519 0.160 0.000 1.221 44 W CA 1.762 59.198 57.345 0.152 0.000 1.266 44 W CB 0.029 29.558 29.460 0.115 0.000 1.150 44 W HN 0.179 nan 8.180 nan 0.000 0.496 45 K N -1.021 119.580 120.400 0.335 0.000 2.459 45 K HA -0.087 4.234 4.320 0.001 0.000 0.193 45 K C 0.918 177.608 176.600 0.150 0.000 1.030 45 K CA 0.053 56.459 56.287 0.198 0.000 1.026 45 K CB -0.379 32.239 32.500 0.197 0.000 0.809 45 K HN 0.026 nan 8.250 nan 0.000 0.504 46 H N 1.142 120.268 119.070 0.095 0.000 2.790 46 H HA -0.014 4.543 4.556 0.001 0.000 0.358 46 H C 1.020 176.384 175.328 0.061 0.000 1.103 46 H CA 0.622 56.699 56.048 0.048 0.000 1.426 46 H CB 1.280 31.078 29.762 0.061 0.000 1.424 46 H HN 0.072 nan 8.280 nan 0.000 0.599 47 S N 3.515 119.078 115.700 -0.227 0.000 2.507 47 S HA -0.088 4.382 4.470 0.001 0.000 0.235 47 S C 1.031 175.927 174.600 0.492 0.000 0.988 47 S CA 0.390 58.619 58.200 0.048 0.000 0.944 47 S CB -0.053 63.073 63.200 -0.125 0.000 0.762 47 S HN 0.435 nan 8.310 nan 0.000 0.526 48 F N 2.403 122.671 119.950 0.530 0.000 2.641 48 F HA 0.386 4.913 4.527 0.001 0.000 0.302 48 F C 2.049 177.956 175.800 0.178 0.000 1.098 48 F CA -1.083 57.110 58.000 0.322 0.000 1.318 48 F CB -0.553 38.633 39.000 0.311 0.000 1.035 48 F HN 0.369 nan 8.300 nan 0.000 0.551 49 S N -0.349 115.595 115.700 0.407 0.000 2.527 49 S HA -0.105 4.366 4.470 0.001 0.000 0.222 49 S C 1.892 176.579 174.600 0.145 0.000 0.985 49 S CA -0.019 58.359 58.200 0.297 0.000 0.921 49 S CB -0.951 62.370 63.200 0.200 0.000 0.772 49 S HN 0.596 nan 8.310 nan 0.000 0.529 50 W N 2.406 123.749 121.300 0.072 0.000 2.350 50 W HA 0.064 4.725 4.660 0.001 0.000 0.289 50 W C -1.849 174.574 176.519 -0.159 0.000 1.215 50 W CA 0.921 58.228 57.345 -0.063 0.000 1.236 50 W CB -2.481 26.951 29.460 -0.047 0.000 1.130 50 W HN 0.307 nan 8.180 nan 0.000 0.541 51 P HA -0.107 nan 4.420 nan 0.000 0.228 51 P C 0.503 177.180 177.300 -1.037 0.000 1.151 51 P CA 1.370 63.822 63.100 -1.081 0.000 0.770 51 P CB -0.600 30.136 31.700 -1.607 0.000 0.786 52 F N -1.475 118.356 119.950 -0.198 0.000 2.698 52 F HA 0.323 4.850 4.527 0.001 0.000 0.304 52 F C 0.887 176.621 175.800 -0.110 0.000 1.108 52 F CA -0.274 57.630 58.000 -0.160 0.000 1.263 52 F CB -0.031 38.874 39.000 -0.158 0.000 1.013 52 F HN -0.166 nan 8.300 nan 0.000 0.532 53 Q N 0.476 120.258 119.800 -0.029 0.000 2.399 53 Q HA 0.666 5.007 4.340 0.001 0.000 0.276 53 Q C -0.435 175.556 176.000 -0.015 0.000 1.098 53 Q CA -1.151 54.629 55.803 -0.038 0.000 0.827 53 Q CB 2.551 31.184 28.738 -0.174 0.000 1.386 53 Q HN -0.042 nan 8.270 nan 0.000 0.443 54 R N 1.292 121.803 120.500 0.018 0.000 2.686 54 R HA 0.552 4.892 4.340 0.001 0.000 0.286 54 R C -2.510 173.824 176.300 0.056 0.000 0.969 54 R CA -1.978 54.142 56.100 0.032 0.000 0.898 54 R CB 0.963 31.275 30.300 0.020 0.000 1.183 54 R HN 0.549 nan 8.270 nan 0.000 0.456 55 P HA 0.233 nan 4.420 nan 0.000 0.274 55 P C -0.313 177.040 177.300 0.087 0.000 1.256 55 P CA -0.509 62.634 63.100 0.072 0.000 0.795 55 P CB 0.462 32.203 31.700 0.069 0.000 1.038 56 V N -0.962 119.043 119.914 0.151 0.000 2.455 56 V HA 0.520 4.641 4.120 0.001 0.000 0.273 56 V C 0.468 176.636 176.094 0.123 0.000 1.045 56 V CA 0.473 62.895 62.300 0.202 0.000 0.976 56 V CB -0.390 31.653 31.823 0.367 0.000 0.993 56 V HN 0.831 nan 8.190 nan 0.000 0.475 61 L N 2.176 123.381 121.223 -0.029 0.000 2.360 61 L HA 0.309 4.650 4.340 0.001 0.000 0.276 61 L C 0.745 177.640 176.870 0.042 0.000 1.121 61 L CA 0.191 55.053 54.840 0.038 0.000 0.845 61 L CB 0.990 43.106 42.059 0.095 0.000 1.143 61 L HN 0.625 nan 8.230 nan 0.000 0.452 62 Q N 4.016 123.855 119.800 0.065 0.000 2.392 62 Q HA 0.053 4.393 4.340 0.001 0.000 0.262 62 Q C 1.101 177.162 176.000 0.101 0.000 1.003 62 Q CA -0.120 55.720 55.803 0.061 0.000 0.888 62 Q CB 0.957 29.731 28.738 0.060 0.000 1.260 62 Q HN 0.738 nan 8.270 nan 0.000 0.435 63 L N 3.008 124.280 121.223 0.083 0.000 2.046 63 L HA -0.159 4.181 4.340 0.001 0.000 0.208 63 L C -0.592 176.385 176.870 0.179 0.000 1.077 63 L CA 1.003 55.920 54.840 0.129 0.000 0.747 63 L CB -1.571 40.531 42.059 0.072 0.000 0.896 63 L HN 0.608 nan 8.230 nan 0.000 0.432 64 P HA -0.179 nan 4.420 nan 0.000 0.216 64 P C 0.740 178.135 177.300 0.158 0.000 1.150 64 P CA 1.510 64.693 63.100 0.138 0.000 0.843 64 P CB -0.036 31.717 31.700 0.090 0.000 0.787 65 D N -1.750 118.733 120.400 0.137 0.000 2.149 65 D HA -0.134 4.506 4.640 0.001 0.000 0.201 65 D C 1.977 178.350 176.300 0.122 0.000 0.972 65 D CA 0.772 54.837 54.000 0.109 0.000 0.835 65 D CB -0.954 39.916 40.800 0.117 0.000 0.966 65 D HN 0.139 nan 8.370 nan 0.000 0.476 66 Y N 0.506 120.844 120.300 0.064 0.000 2.128 66 Y HA -0.312 4.239 4.550 0.001 0.000 0.284 66 Y C 2.260 178.187 175.900 0.046 0.000 1.154 66 Y CA 1.391 59.524 58.100 0.056 0.000 1.149 66 Y CB -0.627 37.873 38.460 0.067 0.000 0.976 66 Y HN -0.027 nan 8.280 nan 0.000 0.505 67 Y N 0.615 120.911 120.300 -0.007 0.000 2.145 67 Y HA -0.246 4.305 4.550 0.001 0.000 0.286 67 Y C 2.499 178.318 175.900 -0.135 0.000 1.145 67 Y CA 2.334 60.375 58.100 -0.100 0.000 1.148 67 Y CB -0.887 37.565 38.460 -0.014 0.000 0.981 67 Y HN 0.117 nan 8.280 nan 0.000 0.507 68 T N 1.280 115.722 114.554 -0.186 0.000 2.665 68 T HA -0.261 4.089 4.350 0.001 0.000 0.268 68 T C 1.988 176.496 174.700 -0.321 0.000 1.035 68 T CA 2.252 64.213 62.100 -0.231 0.000 1.151 68 T CB -0.554 68.260 68.868 -0.090 0.000 0.862 68 T HN 0.355 nan 8.240 nan 0.000 0.438 69 I N 1.211 121.587 120.570 -0.324 0.000 2.113 69 I HA -0.146 4.024 4.170 0.001 0.000 0.238 69 I C 2.380 178.249 176.117 -0.412 0.000 1.070 69 I CA 1.557 62.625 61.300 -0.387 0.000 1.332 69 I CB -0.450 37.345 38.000 -0.342 0.000 1.044 69 I HN 0.314 nan 8.210 nan 0.000 0.402 70 I N -0.236 120.032 120.570 -0.503 0.000 2.928 70 I HA -0.151 4.020 4.170 0.001 0.000 0.266 70 I C 2.252 178.126 176.117 -0.405 0.000 1.234 70 I CA 0.957 61.986 61.300 -0.451 0.000 1.483 70 I CB -0.559 37.122 38.000 -0.531 0.000 1.097 70 I HN 0.219 nan 8.210 nan 0.000 0.455 71 K N 1.040 121.102 120.400 -0.563 0.000 2.439 71 K HA -0.060 4.261 4.320 0.001 0.000 0.197 71 K C 0.627 177.030 176.600 -0.329 0.000 1.041 71 K CA 0.381 56.347 56.287 -0.536 0.000 0.970 71 K CB -0.429 31.552 32.500 -0.865 0.000 0.773 71 K HN 0.261 nan 8.250 nan 0.000 0.479 72 N N 2.728 121.270 118.700 -0.263 0.000 2.401 72 N HA 0.071 4.812 4.740 0.001 0.000 0.255 72 N C -1.714 173.707 175.510 -0.148 0.000 1.110 72 N CA -2.087 50.865 53.050 -0.162 0.000 0.949 72 N CB 1.405 39.823 38.487 -0.115 0.000 1.110 72 N HN 0.047 nan 8.380 nan 0.000 0.490 73 P HA 0.002 nan 4.420 nan 0.000 0.241 73 P C 0.095 177.336 177.300 -0.099 0.000 1.191 73 P CA 0.321 63.358 63.100 -0.106 0.000 0.771 73 P CB 0.310 31.957 31.700 -0.088 0.000 0.929 74 M N 1.970 121.507 119.600 -0.105 0.000 2.336 74 M HA 0.401 4.882 4.480 0.001 0.000 0.342 74 M C -1.155 175.071 176.300 -0.124 0.000 1.128 74 M CA -0.922 54.303 55.300 -0.125 0.000 1.016 74 M CB 1.007 33.519 32.600 -0.148 0.000 1.665 74 M HN -0.201 nan 8.290 nan 0.000 0.445 75 D N 2.189 122.517 120.400 -0.120 0.000 2.610 75 D HA 0.305 4.946 4.640 0.001 0.000 0.271 75 D C 0.096 176.349 176.300 -0.080 0.000 1.174 75 D CA -0.748 53.209 54.000 -0.072 0.000 0.949 75 D CB 0.511 41.292 40.800 -0.031 0.000 1.430 75 D HN 0.543 nan 8.370 nan 0.000 0.467 76 L N -0.114 121.120 121.223 0.019 0.000 2.131 76 L HA -0.123 4.218 4.340 0.001 0.000 0.210 76 L C 1.430 178.422 176.870 0.202 0.000 1.092 76 L CA 1.220 56.127 54.840 0.112 0.000 0.759 76 L CB -0.785 41.476 42.059 0.337 0.000 0.903 76 L HN 0.412 nan 8.230 nan 0.000 0.435 77 N N -0.581 118.259 118.700 0.233 0.000 2.069 77 N HA -0.175 4.566 4.740 0.001 0.000 0.191 77 N C 1.733 177.248 175.510 0.007 0.000 1.031 77 N CA 2.001 55.156 53.050 0.175 0.000 0.852 77 N CB -0.428 38.150 38.487 0.151 0.000 1.018 77 N HN 0.188 nan 8.380 nan 0.000 0.423 78 T N 0.671 115.195 114.554 -0.050 0.000 2.746 78 T HA -0.007 4.344 4.350 0.001 0.000 0.267 78 T C 1.918 176.527 174.700 -0.152 0.000 1.039 78 T CA 0.816 62.842 62.100 -0.124 0.000 1.142 78 T CB -0.271 68.511 68.868 -0.144 0.000 0.866 78 T HN 0.172 nan 8.240 nan 0.000 0.444 79 I N 0.760 121.244 120.570 -0.144 0.000 2.202 79 I HA -0.131 4.040 4.170 0.001 0.000 0.242 79 I C 2.585 178.674 176.117 -0.047 0.000 1.091 79 I CA 1.189 62.420 61.300 -0.116 0.000 1.368 79 I CB -0.304 37.476 38.000 -0.366 0.000 1.058 79 I HN 0.156 nan 8.210 nan 0.000 0.410 80 K N 1.203 121.551 120.400 -0.087 0.000 2.044 80 K HA -0.227 4.093 4.320 0.001 0.000 0.210 80 K C 2.436 178.971 176.600 -0.110 0.000 1.049 80 K CA 1.736 57.943 56.287 -0.133 0.000 0.927 80 K CB 0.022 32.349 32.500 -0.288 0.000 0.713 80 K HN -0.023 nan 8.250 nan 0.000 0.443 81 K N 0.353 120.687 120.400 -0.110 0.000 2.057 81 K HA -0.040 4.280 4.320 0.001 0.000 0.206 81 K C 2.194 178.713 176.600 -0.135 0.000 1.050 81 K CA 1.650 57.869 56.287 -0.113 0.000 0.935 81 K CB -0.353 32.079 32.500 -0.113 0.000 0.715 81 K HN 0.386 nan 8.250 nan 0.000 0.439 82 R N 0.132 120.508 120.500 -0.206 0.000 2.096 82 R HA 0.027 4.368 4.340 0.001 0.000 0.235 82 R C 2.475 178.701 176.300 -0.124 0.000 1.127 82 R CA 1.565 57.467 56.100 -0.329 0.000 0.968 82 R CB -0.511 29.360 30.300 -0.714 0.000 0.861 82 R HN 0.246 nan 8.270 nan 0.000 0.440 83 L N 0.419 121.677 121.223 0.058 0.000 2.141 83 L HA -0.152 4.188 4.340 0.001 0.000 0.209 83 L C 2.056 178.957 176.870 0.053 0.000 1.094 83 L CA 1.344 56.274 54.840 0.150 0.000 0.763 83 L CB -0.238 41.922 42.059 0.169 0.000 0.908 83 L HN 0.216 nan 8.230 nan 0.000 0.437 84 E N -0.152 120.045 120.200 -0.005 0.000 2.152 84 E HA -0.107 4.244 4.350 0.001 0.000 0.192 84 E C 0.873 177.468 176.600 -0.008 0.000 0.983 84 E CA 0.668 57.057 56.400 -0.018 0.000 0.818 84 E CB 0.109 29.781 29.700 -0.046 0.000 0.758 84 E HN 0.388 nan 8.360 nan 0.000 0.467 85 N N 0.718 119.409 118.700 -0.014 0.000 2.279 85 N HA 0.043 4.783 4.740 0.001 0.000 0.226 85 N C -0.691 174.830 175.510 0.019 0.000 1.126 85 N CA 0.104 53.151 53.050 -0.005 0.000 0.846 85 N CB 0.786 39.261 38.487 -0.021 0.000 1.050 85 N HN -0.113 nan 8.380 nan 0.000 0.502 86 K N -0.598 119.822 120.400 0.032 0.000 3.077 86 K HA -0.244 4.077 4.320 0.001 0.000 0.264 86 K C 0.505 177.124 176.600 0.032 0.000 1.008 86 K CA 0.243 56.557 56.287 0.045 0.000 0.740 86 K CB -2.495 30.023 32.500 0.029 0.000 1.273 86 K HN 0.446 nan 8.250 nan 0.000 0.477 87 Y N -0.564 119.636 120.300 -0.168 0.000 2.337 87 Y HA 0.000 4.551 4.550 0.001 0.000 0.293 87 Y C 0.344 176.112 175.900 -0.220 0.000 1.123 87 Y CA 0.750 58.692 58.100 -0.264 0.000 1.201 87 Y CB 0.315 38.495 38.460 -0.468 0.000 1.011 87 Y HN 0.179 nan 8.280 nan 0.000 0.545 88 Y N 0.211 120.563 120.300 0.086 0.000 2.336 88 Y HA 0.416 4.967 4.550 0.001 0.000 0.335 88 Y C 1.100 176.980 175.900 -0.034 0.000 1.046 88 Y CA -0.457 57.651 58.100 0.014 0.000 1.198 88 Y CB 1.115 39.642 38.460 0.112 0.000 1.182 88 Y HN 0.118 nan 8.280 nan 0.000 0.502 89 A N 3.346 126.215 122.820 0.081 0.000 2.081 89 A HA 0.156 4.476 4.320 0.001 0.000 0.214 89 A C 0.455 178.077 177.584 0.064 0.000 1.158 89 A CA 0.510 52.569 52.037 0.036 0.000 0.724 89 A CB -0.018 18.972 19.000 -0.017 0.000 0.826 89 A HN 0.694 nan 8.150 nan 0.000 0.463 90 K N -1.990 118.467 120.400 0.094 0.000 2.498 90 K HA 0.587 4.908 4.320 0.001 0.000 0.254 90 K C 0.536 177.164 176.600 0.046 0.000 0.933 90 K CA 0.005 56.329 56.287 0.062 0.000 0.806 90 K CB 1.969 34.494 32.500 0.042 0.000 1.301 90 K HN 0.001 nan 8.250 nan 0.000 0.432 91 A N 1.055 123.889 122.820 0.023 0.000 1.978 91 A HA -0.180 4.141 4.320 0.001 0.000 0.220 91 A C 1.947 179.511 177.584 -0.034 0.000 1.170 91 A CA 2.254 54.284 52.037 -0.012 0.000 0.636 91 A CB -0.733 18.277 19.000 0.017 0.000 0.810 91 A HN 0.793 nan 8.150 nan 0.000 0.448 92 S N 0.057 115.757 115.700 -0.001 0.000 2.419 92 S HA -0.213 4.258 4.470 0.001 0.000 0.233 92 S C 1.536 176.143 174.600 0.011 0.000 1.016 92 S CA 1.471 59.681 58.200 0.017 0.000 0.974 92 S CB -0.452 62.764 63.200 0.027 0.000 0.786 92 S HN 0.703 nan 8.310 nan 0.000 0.492 93 E N 0.096 120.291 120.200 -0.008 0.000 2.152 93 E HA -0.050 4.301 4.350 0.001 0.000 0.192 93 E C 2.315 178.808 176.600 -0.178 0.000 0.983 93 E CA 0.874 57.292 56.400 0.030 0.000 0.818 93 E CB -0.376 29.446 29.700 0.204 0.000 0.758 93 E HN 0.664 nan 8.360 nan 0.000 0.467 94 C N 0.902 119.842 119.300 -0.600 0.000 2.432 94 C HA -0.116 4.345 4.460 0.001 0.000 0.277 94 C C 2.410 177.383 174.990 -0.029 0.000 1.249 94 C CA 0.407 58.984 59.018 -0.736 0.000 1.725 94 C CB -0.775 26.585 27.740 -0.635 0.000 2.028 94 C HN 0.365 nan 8.230 nan 0.000 0.477 95 I N 1.031 121.669 120.570 0.113 0.000 2.264 95 I HA -0.167 4.004 4.170 0.001 0.000 0.248 95 I C 2.408 178.653 176.117 0.214 0.000 1.111 95 I CA 1.729 63.200 61.300 0.285 0.000 1.382 95 I CB -1.719 36.405 38.000 0.207 0.000 1.060 95 I HN 0.523 nan 8.210 nan 0.000 0.418 96 E N 0.647 120.915 120.200 0.114 0.000 2.118 96 E HA -0.228 4.123 4.350 0.001 0.000 0.195 96 E C 1.746 178.383 176.600 0.062 0.000 0.992 96 E CA 1.342 57.797 56.400 0.093 0.000 0.804 96 E CB -0.017 29.734 29.700 0.084 0.000 0.741 96 E HN 0.443 nan 8.360 nan 0.000 0.458 97 D N -0.197 120.222 120.400 0.031 0.000 2.097 97 D HA -0.119 4.522 4.640 0.001 0.000 0.197 97 D C 1.611 177.798 176.300 -0.188 0.000 0.984 97 D CA 0.811 54.771 54.000 -0.066 0.000 0.826 97 D CB -0.262 40.496 40.800 -0.070 0.000 0.973 97 D HN 0.088 nan 8.370 nan 0.000 0.460 98 F N 1.130 120.969 119.950 -0.185 0.000 2.095 98 F HA -0.190 4.337 4.527 0.001 0.000 0.298 98 F C 2.263 177.861 175.800 -0.336 0.000 1.104 98 F CA 1.216 58.975 58.000 -0.402 0.000 1.232 98 F CB -0.700 37.986 39.000 -0.524 0.000 0.987 98 F HN -0.049 nan 8.300 nan 0.000 0.475 99 N N -0.346 118.416 118.700 0.103 0.000 2.104 99 N HA -0.171 4.570 4.740 0.001 0.000 0.190 99 N C 1.669 177.192 175.510 0.022 0.000 1.024 99 N CA 2.088 55.213 53.050 0.124 0.000 0.853 99 N CB -0.475 38.092 38.487 0.134 0.000 1.008 99 N HN 0.142 nan 8.380 nan 0.000 0.424 100 T N 0.580 115.116 114.554 -0.029 0.000 2.684 100 T HA -0.197 4.154 4.350 0.001 0.000 0.267 100 T C 1.855 176.478 174.700 -0.128 0.000 1.036 100 T CA 1.491 63.559 62.100 -0.052 0.000 1.148 100 T CB -0.322 68.518 68.868 -0.046 0.000 0.863 100 T HN 0.320 nan 8.240 nan 0.000 0.436 101 M N -0.004 119.441 119.600 -0.258 0.000 2.065 101 M HA -0.132 4.348 4.480 0.001 0.000 0.259 101 M C 1.825 177.871 176.300 -0.422 0.000 1.071 101 M CA 1.984 57.057 55.300 -0.378 0.000 1.109 101 M CB -0.279 31.965 32.600 -0.592 0.000 1.313 101 M HN 0.202 nan 8.290 nan 0.000 0.408 102 F N 0.127 119.883 119.950 -0.323 0.000 2.102 102 F HA -0.153 4.374 4.527 0.001 0.000 0.298 102 F C 2.748 178.131 175.800 -0.695 0.000 1.105 102 F CA 1.528 59.176 58.000 -0.586 0.000 1.239 102 F CB -1.349 37.388 39.000 -0.439 0.000 0.991 102 F HN 0.182 nan 8.300 nan 0.000 0.474 103 S N 0.272 115.898 115.700 -0.124 0.000 2.365 103 S HA -0.219 4.251 4.470 0.001 0.000 0.225 103 S C 1.891 176.452 174.600 -0.065 0.000 1.039 103 S CA 1.557 59.734 58.200 -0.038 0.000 1.033 103 S CB -0.462 62.756 63.200 0.031 0.000 0.887 103 S HN 0.359 nan 8.310 nan 0.000 0.447 104 N N 0.677 119.347 118.700 -0.050 0.000 2.120 104 N HA -0.071 4.669 4.740 0.001 0.000 0.188 104 N C 1.915 177.475 175.510 0.084 0.000 1.024 104 N CA 0.894 53.993 53.050 0.081 0.000 0.852 104 N CB -1.036 37.500 38.487 0.082 0.000 1.003 104 N HN 0.425 nan 8.380 nan 0.000 0.424 105 C N 0.758 120.024 119.300 -0.057 0.000 2.413 105 C HA -0.171 4.290 4.460 0.001 0.000 0.278 105 C C 2.378 177.409 174.990 0.068 0.000 1.224 105 C CA 0.688 59.692 59.018 -0.024 0.000 1.732 105 C CB -1.373 26.306 27.740 -0.102 0.000 2.050 105 C HN 0.410 nan 8.230 nan 0.000 0.463 106 Y N 0.356 120.688 120.300 0.054 0.000 2.274 106 Y HA -0.029 4.521 4.550 0.001 0.000 0.290 106 Y C 2.210 178.070 175.900 -0.066 0.000 1.145 106 Y CA 1.114 59.215 58.100 0.003 0.000 1.203 106 Y CB -1.313 37.147 38.460 -0.000 0.000 0.984 106 Y HN 0.307 nan 8.280 nan 0.000 0.533 107 L N -1.375 119.841 121.223 -0.012 0.000 2.109 107 L HA -0.127 4.213 4.340 0.001 0.000 0.207 107 L C 1.016 177.647 176.870 -0.398 0.000 1.086 107 L CA 1.840 56.492 54.840 -0.314 0.000 0.760 107 L CB -0.690 40.980 42.059 -0.648 0.000 0.910 107 L HN 0.152 nan 8.230 nan 0.000 0.437 108 Y N -0.821 119.507 120.300 0.046 0.000 2.584 108 Y HA 0.355 4.906 4.550 0.001 0.000 0.254 108 Y C 0.417 176.332 175.900 0.026 0.000 1.177 108 Y CA -0.924 57.190 58.100 0.025 0.000 1.216 108 Y CB -0.101 38.356 38.460 -0.005 0.000 1.172 108 Y HN 0.159 nan 8.280 nan 0.000 0.529 109 N N -0.747 118.033 118.700 0.134 0.000 2.509 109 N HA 0.251 4.992 4.740 0.001 0.000 0.280 109 N C -0.886 174.670 175.510 0.077 0.000 1.306 109 N CA -0.744 52.367 53.050 0.101 0.000 0.782 109 N CB 1.783 40.327 38.487 0.096 0.000 1.493 109 N HN -0.309 nan 8.380 nan 0.000 0.498 110 K N 0.920 121.356 120.400 0.059 0.000 2.118 110 K HA 0.299 4.619 4.320 0.001 0.000 0.267 110 K C -1.514 175.105 176.600 0.031 0.000 0.991 110 K CA -1.319 54.990 56.287 0.038 0.000 0.916 110 K CB 1.354 33.872 32.500 0.030 0.000 1.041 110 K HN 0.397 nan 8.250 nan 0.000 0.455 111 P HA -0.183 nan 4.420 nan 0.000 0.217 111 P C 1.246 178.542 177.300 -0.007 0.000 1.151 111 P CA 1.515 64.606 63.100 -0.015 0.000 0.849 111 P CB 0.065 31.745 31.700 -0.033 0.000 0.787 112 G N -1.418 107.383 108.800 0.001 0.000 2.598 112 G HA2 -0.094 3.866 3.960 0.001 0.000 0.215 112 G HA3 -0.094 3.866 3.960 0.001 0.000 0.215 112 G C 0.188 175.093 174.900 0.008 0.000 1.131 112 G CA 0.032 45.133 45.100 0.002 0.000 0.785 112 G HN 0.214 nan 8.290 nan 0.000 0.539 113 D N 0.782 121.192 120.400 0.017 0.000 2.423 113 D HA 0.110 4.750 4.640 0.001 0.000 0.238 113 D C 0.920 177.220 176.300 0.000 0.000 1.142 113 D CA -0.302 53.707 54.000 0.014 0.000 0.884 113 D CB 0.878 41.694 40.800 0.026 0.000 1.199 113 D HN -0.096 nan 8.370 nan 0.000 0.438 114 D N 1.036 121.423 120.400 -0.021 0.000 2.133 114 D HA -0.174 4.467 4.640 0.001 0.000 0.195 114 D C 1.922 178.169 176.300 -0.089 0.000 0.997 114 D CA 0.673 54.635 54.000 -0.064 0.000 0.840 114 D CB -0.083 40.675 40.800 -0.070 0.000 0.947 114 D HN 0.443 nan 8.370 nan 0.000 0.452 115 I N 0.270 120.795 120.570 -0.074 0.000 2.361 115 I HA -0.225 3.945 4.170 0.001 0.000 0.251 115 I C 1.912 178.091 176.117 0.102 0.000 1.133 115 I CA 0.748 62.003 61.300 -0.075 0.000 1.413 115 I CB 0.216 38.132 38.000 -0.141 0.000 1.073 115 I HN -0.141 nan 8.210 nan 0.000 0.424 116 V N 1.156 121.138 119.914 0.113 0.000 2.379 116 V HA -0.254 3.866 4.120 0.001 0.000 0.245 116 V C 2.305 178.501 176.094 0.171 0.000 1.044 116 V CA 1.579 64.008 62.300 0.214 0.000 1.036 116 V CB -0.417 31.508 31.823 0.170 0.000 0.664 116 V HN 0.394 nan 8.190 nan 0.000 0.453 117 L N -1.147 120.115 121.223 0.064 0.000 2.093 117 L HA -0.168 4.173 4.340 0.001 0.000 0.208 117 L C 2.481 179.378 176.870 0.045 0.000 1.085 117 L CA 1.516 56.377 54.840 0.035 0.000 0.755 117 L CB -0.493 41.561 42.059 -0.009 0.000 0.904 117 L HN 0.304 nan 8.230 nan 0.000 0.435 118 M N -0.429 119.160 119.600 -0.019 0.000 2.132 118 M HA -0.140 4.341 4.480 0.001 0.000 0.263 118 M C 2.593 179.007 176.300 0.192 0.000 1.065 118 M CA 1.781 57.076 55.300 -0.007 0.000 1.122 118 M CB -0.515 31.973 32.600 -0.187 0.000 1.365 118 M HN 0.292 nan 8.290 nan 0.000 0.411 119 A N 0.192 123.149 122.820 0.229 0.000 1.908 119 A HA -0.229 4.091 4.320 0.001 0.000 0.218 119 A C 2.022 179.668 177.584 0.103 0.000 1.181 119 A CA 1.705 53.791 52.037 0.082 0.000 0.627 119 A CB -0.769 18.323 19.000 0.154 0.000 0.818 119 A HN 0.568 nan 8.150 nan 0.000 0.445 120 Q N -0.799 119.106 119.800 0.175 0.000 2.084 120 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 120 Q C 2.438 178.441 176.000 0.005 0.000 0.978 120 Q CA 1.428 57.271 55.803 0.066 0.000 0.844 120 Q CB -0.378 28.372 28.738 0.021 0.000 0.898 120 Q HN 0.704 nan 8.270 nan 0.000 0.426 121 A N 0.733 123.598 122.820 0.075 0.000 1.898 121 A HA -0.136 4.185 4.320 0.001 0.000 0.216 121 A C 2.051 179.598 177.584 -0.062 0.000 1.181 121 A CA 0.981 53.062 52.037 0.073 0.000 0.620 121 A CB -0.613 18.552 19.000 0.276 0.000 0.819 121 A HN 0.280 nan 8.150 nan 0.000 0.442 122 L N -0.808 120.361 121.223 -0.090 0.000 2.083 122 L HA -0.192 4.148 4.340 0.001 0.000 0.209 122 L C 2.645 179.461 176.870 -0.090 0.000 1.083 122 L CA 1.736 56.502 54.840 -0.123 0.000 0.752 122 L CB -0.407 41.631 42.059 -0.036 0.000 0.899 122 L HN 0.571 nan 8.230 nan 0.000 0.433 123 E N 0.496 120.507 120.200 -0.315 0.000 2.106 123 E HA -0.222 4.129 4.350 0.001 0.000 0.192 123 E C 2.100 178.586 176.600 -0.189 0.000 0.984 123 E CA 0.997 57.035 56.400 -0.603 0.000 0.806 123 E CB 0.191 29.348 29.700 -0.906 0.000 0.750 123 E HN 0.418 nan 8.360 nan 0.000 0.458 124 K N 0.299 120.627 120.400 -0.120 0.000 2.057 124 K HA -0.176 4.144 4.320 0.001 0.000 0.207 124 K C 2.236 178.814 176.600 -0.037 0.000 1.049 124 K CA 1.075 57.325 56.287 -0.062 0.000 0.931 124 K CB -0.192 32.286 32.500 -0.036 0.000 0.714 124 K HN 0.115 nan 8.250 nan 0.000 0.440 125 L N 0.784 121.994 121.223 -0.021 0.000 2.017 125 L HA -0.132 4.209 4.340 0.001 0.000 0.208 125 L C 2.058 178.940 176.870 0.020 0.000 1.073 125 L CA 1.478 56.322 54.840 0.007 0.000 0.745 125 L CB -0.654 41.412 42.059 0.012 0.000 0.894 125 L HN 0.092 nan 8.230 nan 0.000 0.432 126 F N 0.159 120.044 119.950 -0.108 0.000 2.065 126 F HA -0.307 4.221 4.527 0.001 0.000 0.298 126 F C 2.249 177.968 175.800 -0.135 0.000 1.112 126 F CA 2.392 60.306 58.000 -0.145 0.000 1.212 126 F CB -0.331 38.579 39.000 -0.150 0.000 0.975 126 F HN 0.113 nan 8.300 nan 0.000 0.476 127 M N -0.378 119.070 119.600 -0.254 0.000 2.229 127 M HA -0.204 4.276 4.480 0.001 0.000 0.264 127 M C 2.185 178.349 176.300 -0.227 0.000 1.063 127 M CA 1.570 56.686 55.300 -0.308 0.000 1.114 127 M CB -0.583 31.941 32.600 -0.126 0.000 1.387 127 M HN 0.262 nan 8.290 nan 0.000 0.420 128 Q N 0.256 119.972 119.800 -0.141 0.000 2.020 128 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 128 Q C 2.154 178.102 176.000 -0.087 0.000 0.982 128 Q CA 1.149 56.898 55.803 -0.090 0.000 0.838 128 Q CB -0.024 28.686 28.738 -0.046 0.000 0.899 128 Q HN 0.265 nan 8.270 nan 0.000 0.423 129 K N 0.565 120.907 120.400 -0.096 0.000 2.057 129 K HA -0.128 4.192 4.320 0.001 0.000 0.207 129 K C 2.047 178.647 176.600 -0.001 0.000 1.049 129 K CA 0.667 56.936 56.287 -0.030 0.000 0.931 129 K CB -0.592 31.874 32.500 -0.056 0.000 0.714 129 K HN 0.128 nan 8.250 nan 0.000 0.440 130 L N 1.640 122.722 121.223 -0.235 0.000 2.013 130 L HA -0.154 4.187 4.340 0.001 0.000 0.212 130 L C 2.103 178.869 176.870 -0.174 0.000 1.073 130 L CA 1.703 56.387 54.840 -0.261 0.000 0.753 130 L CB -0.931 40.777 42.059 -0.586 0.000 0.890 130 L HN 0.050 nan 8.230 nan 0.000 0.432 131 S N -1.019 114.584 115.700 -0.162 0.000 2.420 131 S HA -0.221 4.250 4.470 0.001 0.000 0.237 131 S C 1.645 176.183 174.600 -0.104 0.000 1.023 131 S CA 1.354 59.482 58.200 -0.120 0.000 0.991 131 S CB -0.223 62.920 63.200 -0.096 0.000 0.792 131 S HN 0.625 nan 8.310 nan 0.000 0.488 132 Q N -0.188 119.566 119.800 -0.076 0.000 2.280 132 Q HA 0.284 4.625 4.340 0.001 0.000 0.201 132 Q C 0.360 176.226 176.000 -0.223 0.000 0.890 132 Q CA -0.241 55.520 55.803 -0.070 0.000 0.947 132 Q CB 0.190 28.944 28.738 0.026 0.000 1.081 132 Q HN 0.522 nan 8.270 nan 0.000 0.502 133 M N 2.284 121.645 119.600 -0.399 0.000 2.228 133 M HA 0.208 4.689 4.480 0.001 0.000 0.351 133 M C -2.268 173.734 176.300 -0.498 0.000 1.233 133 M CA -1.747 53.015 55.300 -0.896 0.000 1.129 133 M CB 0.705 32.864 32.600 -0.735 0.000 1.604 133 M HN -0.161 nan 8.290 nan 0.000 0.457 134 P HA 0.178 nan 4.420 nan 0.000 0.265 134 P C -0.877 176.310 177.300 -0.188 0.000 1.193 134 P CA 0.197 63.151 63.100 -0.245 0.000 0.765 134 P CB 0.634 32.220 31.700 -0.189 0.000 0.823 135 Q N 0.000 119.723 119.800 -0.129 0.000 2.315 135 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 135 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 135 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 135 Q HN 0.000 nan 8.270 nan 0.000 0.481