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 1pp8_1_V DATA FIRST_RESID 9 DATA SEQUENCE SFTSRLPPEI VAALKXXXXX XXXXRFPRKL HMLLTYLASN PQLEEEIGLS DATA SEQUENCE WISDTEFKMK KKNVALVMGI KLNTLNVNLR DLAFEQLQHD KGGWTQWKRS DATA SEQUENCE GFTRNSV 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.819 174.600 0.364 0.000 1.055 9 S CA 0.000 58.294 58.200 0.158 0.000 1.107 9 S CB 0.000 63.253 63.200 0.088 0.000 0.593 10 F N 2.062 121.997 119.950 -0.025 0.000 2.537 10 F HA 0.112 4.639 4.527 -0.000 0.000 0.277 10 F C 2.870 178.650 175.800 -0.034 0.000 1.013 10 F CA 1.249 59.232 58.000 -0.029 0.000 1.332 10 F CB -0.795 38.183 39.000 -0.037 0.000 1.108 10 F HN 0.736 nan 8.300 nan 0.000 0.679 11 T N -2.320 112.321 114.554 0.145 0.000 3.072 11 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 11 T C 1.699 176.403 174.700 0.007 0.000 1.127 11 T CA 1.174 63.296 62.100 0.037 0.000 1.107 11 T CB -0.676 68.206 68.868 0.024 0.000 0.910 11 T HN 0.135 nan 8.240 nan 0.000 0.513 12 S N 1.516 117.236 115.700 0.034 0.000 2.522 12 S HA 0.139 4.609 4.470 -0.000 0.000 0.227 12 S C 1.733 176.332 174.600 -0.001 0.000 0.986 12 S CA -0.155 58.056 58.200 0.017 0.000 0.929 12 S CB -0.193 63.029 63.200 0.035 0.000 0.769 12 S HN 0.553 nan 8.310 nan 0.000 0.529 13 R N 0.056 120.544 120.500 -0.020 0.000 2.437 13 R HA 0.343 4.683 4.340 -0.000 0.000 0.257 13 R C -0.691 175.572 176.300 -0.063 0.000 0.927 13 R CA -0.242 55.834 56.100 -0.041 0.000 1.078 13 R CB 0.232 30.488 30.300 -0.073 0.000 1.161 13 R HN 0.254 nan 8.270 nan 0.000 0.529 14 L N 2.142 123.307 121.223 -0.098 0.000 2.343 14 L HA 0.454 4.794 4.340 -0.000 0.000 0.275 14 L C -2.193 174.579 176.870 -0.164 0.000 1.056 14 L CA -2.638 52.090 54.840 -0.186 0.000 0.804 14 L CB 1.116 43.041 42.059 -0.225 0.000 1.203 14 L HN -0.195 nan 8.230 nan 0.000 0.440 15 P HA 0.144 nan 4.420 nan 0.000 0.269 15 P C -1.986 175.239 177.300 -0.124 0.000 1.209 15 P CA -0.919 62.103 63.100 -0.130 0.000 0.776 15 P CB 0.095 31.715 31.700 -0.134 0.000 0.876 16 P HA -0.266 nan 4.420 nan 0.000 0.214 16 P C 1.156 178.417 177.300 -0.065 0.000 1.169 16 P CA 1.715 64.782 63.100 -0.056 0.000 0.908 16 P CB -0.054 31.626 31.700 -0.033 0.000 0.791 17 E N -0.297 119.869 120.200 -0.057 0.000 2.072 17 E HA -0.230 4.120 4.350 -0.000 0.000 0.218 17 E C 2.063 178.616 176.600 -0.078 0.000 1.051 17 E CA 1.458 57.826 56.400 -0.052 0.000 0.880 17 E CB -1.475 28.202 29.700 -0.039 0.000 0.783 17 E HN 0.212 nan 8.360 nan 0.000 0.473 18 I N 0.337 120.828 120.570 -0.131 0.000 2.236 18 I HA -0.292 3.878 4.170 -0.000 0.000 0.249 18 I C 2.422 178.455 176.117 -0.141 0.000 1.102 18 I CA 0.985 62.181 61.300 -0.172 0.000 1.365 18 I CB -0.301 37.493 38.000 -0.343 0.000 1.051 18 I HN 0.048 nan 8.210 nan 0.000 0.420 19 V N 0.706 120.543 119.914 -0.128 0.000 2.392 19 V HA -0.309 3.810 4.120 -0.000 0.000 0.249 19 V C 2.526 178.584 176.094 -0.060 0.000 1.059 19 V CA 2.159 64.404 62.300 -0.090 0.000 1.051 19 V CB -0.318 31.463 31.823 -0.070 0.000 0.658 19 V HN 0.493 nan 8.190 nan 0.000 0.455 20 A N -0.239 122.550 122.820 -0.052 0.000 1.854 20 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 20 A C 2.456 180.023 177.584 -0.030 0.000 1.192 20 A CA 1.706 53.724 52.037 -0.033 0.000 0.611 20 A CB -1.166 17.819 19.000 -0.026 0.000 0.832 20 A HN 0.819 nan 8.150 nan 0.000 0.442 21 A N -0.327 122.471 122.820 -0.036 0.000 2.117 21 A HA -0.129 4.191 4.320 -0.000 0.000 0.224 21 A C 1.447 179.016 177.584 -0.026 0.000 1.167 21 A CA 1.512 53.533 52.037 -0.026 0.000 0.664 21 A CB -0.825 18.155 19.000 -0.033 0.000 0.811 21 A HN 0.502 nan 8.150 nan 0.000 0.470 22 L N -0.968 120.233 121.223 -0.037 0.000 2.968 22 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 22 L C 0.129 176.990 176.870 -0.014 0.000 1.323 22 L CA -0.182 54.638 54.840 -0.033 0.000 1.159 22 L CB -0.244 41.786 42.059 -0.049 0.000 1.523 22 L HN 0.080 nan 8.230 nan 0.000 0.468 34 F N 0.185 120.167 119.950 0.054 0.000 2.017 34 F HA 0.476 5.003 4.527 -0.000 0.000 0.245 34 F C -1.771 174.082 175.800 0.088 0.000 1.060 34 F CA -0.054 57.975 58.000 0.048 0.000 1.231 34 F CB 0.282 39.298 39.000 0.026 0.000 1.527 34 F HN -0.120 nan 8.300 nan 0.000 0.636 35 P HA -0.181 nan 4.420 nan 0.000 0.220 35 P C 1.041 178.534 177.300 0.321 0.000 1.144 35 P CA 2.295 65.636 63.100 0.400 0.000 0.800 35 P CB -0.396 31.543 31.700 0.399 0.000 0.772 36 R N 0.175 120.816 120.500 0.236 0.000 2.057 36 R HA -0.012 4.328 4.340 -0.000 0.000 0.229 36 R C 1.877 178.272 176.300 0.158 0.000 1.136 36 R CA 1.042 57.272 56.100 0.216 0.000 0.952 36 R CB -0.859 29.528 30.300 0.144 0.000 0.848 36 R HN 0.022 nan 8.270 nan 0.000 0.430 37 K N 1.086 121.503 120.400 0.027 0.000 1.977 37 K HA -0.156 4.164 4.320 -0.000 0.000 0.218 37 K C 2.191 178.726 176.600 -0.108 0.000 1.051 37 K CA 1.658 57.909 56.287 -0.059 0.000 0.953 37 K CB -0.611 31.810 32.500 -0.132 0.000 0.727 37 K HN 0.124 nan 8.250 nan 0.000 0.445 38 L N 1.845 122.874 121.223 -0.324 0.000 2.030 38 L HA -0.309 4.030 4.340 -0.000 0.000 0.222 38 L C 2.453 179.301 176.870 -0.037 0.000 1.082 38 L CA 2.123 56.770 54.840 -0.322 0.000 0.785 38 L CB -1.336 40.370 42.059 -0.588 0.000 0.895 38 L HN 0.489 nan 8.230 nan 0.000 0.439 39 H N -0.250 118.945 119.070 0.208 0.000 2.319 39 H HA -0.231 4.325 4.556 -0.000 0.000 0.299 39 H C 2.287 177.669 175.328 0.090 0.000 1.092 39 H CA 2.265 58.459 56.048 0.243 0.000 1.302 39 H CB -0.197 29.777 29.762 0.353 0.000 1.373 39 H HN 0.415 nan 8.280 nan 0.000 0.497 40 M N 0.358 120.080 119.600 0.203 0.000 2.260 40 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 40 M C 1.894 178.208 176.300 0.023 0.000 1.066 40 M CA 1.112 56.488 55.300 0.127 0.000 1.082 40 M CB -0.243 32.420 32.600 0.105 0.000 1.388 40 M HN 0.327 nan 8.290 nan 0.000 0.419 41 L N -0.423 120.770 121.223 -0.051 0.000 2.013 41 L HA -0.198 4.142 4.340 -0.000 0.000 0.204 41 L C 2.397 179.226 176.870 -0.069 0.000 1.081 41 L CA 0.575 55.383 54.840 -0.053 0.000 0.751 41 L CB -0.880 41.104 42.059 -0.125 0.000 0.901 41 L HN 0.277 nan 8.230 nan 0.000 0.440 42 L N 0.233 121.318 121.223 -0.230 0.000 2.077 42 L HA -0.391 3.949 4.340 -0.000 0.000 0.231 42 L C 2.579 179.353 176.870 -0.159 0.000 1.100 42 L CA 2.470 57.085 54.840 -0.375 0.000 0.819 42 L CB -1.496 40.151 42.059 -0.688 0.000 0.913 42 L HN 0.342 nan 8.230 nan 0.000 0.446 43 T N -1.882 112.598 114.554 -0.124 0.000 2.652 43 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 43 T C 1.678 176.404 174.700 0.043 0.000 1.039 43 T CA 1.875 63.980 62.100 0.009 0.000 1.153 43 T CB -0.363 68.510 68.868 0.008 0.000 0.863 43 T HN 0.541 nan 8.240 nan 0.000 0.428 44 Y N 1.139 121.414 120.300 -0.042 0.000 2.145 44 Y HA -0.038 4.512 4.550 -0.000 0.000 0.286 44 Y C 1.926 177.801 175.900 -0.042 0.000 1.145 44 Y CA 1.199 59.278 58.100 -0.035 0.000 1.148 44 Y CB -0.450 37.983 38.460 -0.046 0.000 0.981 44 Y HN 0.130 nan 8.280 nan 0.000 0.507 45 L N 0.478 121.661 121.223 -0.067 0.000 2.265 45 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 45 L C 2.629 179.380 176.870 -0.199 0.000 1.117 45 L CA 1.113 55.850 54.840 -0.172 0.000 0.782 45 L CB -0.804 41.242 42.059 -0.021 0.000 0.914 45 L HN 0.379 nan 8.230 nan 0.000 0.441 46 A N -0.712 122.033 122.820 -0.125 0.000 2.186 46 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 46 A C 2.049 179.568 177.584 -0.108 0.000 1.159 46 A CA 1.594 53.598 52.037 -0.056 0.000 0.680 46 A CB -0.513 18.511 19.000 0.040 0.000 0.787 46 A HN 0.473 nan 8.150 nan 0.000 0.467 47 S N -1.869 113.699 115.700 -0.221 0.000 2.562 47 S HA 0.300 4.770 4.470 -0.000 0.000 0.246 47 S C -0.122 174.337 174.600 -0.235 0.000 1.056 47 S CA -0.171 57.907 58.200 -0.203 0.000 1.042 47 S CB -0.781 62.294 63.200 -0.209 0.000 0.822 47 S HN 0.547 nan 8.310 nan 0.000 0.465 48 N N 1.000 119.568 118.700 -0.220 0.000 2.673 48 N HA 0.334 5.074 4.740 -0.000 0.000 0.265 48 N C -2.580 172.873 175.510 -0.095 0.000 1.709 48 N CA -1.558 51.392 53.050 -0.168 0.000 0.792 48 N CB 0.796 39.144 38.487 -0.232 0.000 1.286 48 N HN -0.080 nan 8.380 nan 0.000 0.506 49 P HA -0.293 nan 4.420 nan 0.000 0.221 49 P C 1.063 178.358 177.300 -0.009 0.000 1.151 49 P CA 1.341 64.424 63.100 -0.028 0.000 0.843 49 P CB 0.271 31.959 31.700 -0.020 0.000 0.778 50 Q N -1.359 118.431 119.800 -0.017 0.000 2.063 50 Q HA 0.007 4.346 4.340 -0.000 0.000 0.194 50 Q C 2.197 178.185 176.000 -0.019 0.000 0.974 50 Q CA 0.746 56.547 55.803 -0.004 0.000 0.827 50 Q CB -1.151 27.584 28.738 -0.006 0.000 0.902 50 Q HN 0.251 nan 8.270 nan 0.000 0.462 51 L N 1.467 122.657 121.223 -0.054 0.000 2.034 51 L HA -0.278 4.062 4.340 -0.000 0.000 0.217 51 L C 2.310 179.133 176.870 -0.078 0.000 1.077 51 L CA 1.859 56.633 54.840 -0.110 0.000 0.769 51 L CB -0.392 41.610 42.059 -0.095 0.000 0.890 51 L HN 0.434 nan 8.230 nan 0.000 0.435 52 E N -0.376 119.804 120.200 -0.033 0.000 2.448 52 E HA -0.236 4.113 4.350 -0.000 0.000 0.203 52 E C 1.190 177.851 176.600 0.100 0.000 1.046 52 E CA 1.178 57.585 56.400 0.012 0.000 0.871 52 E CB 0.181 29.884 29.700 0.006 0.000 0.790 52 E HN 0.607 nan 8.360 nan 0.000 0.545 53 E N -1.165 119.092 120.200 0.095 0.000 2.676 53 E HA 0.057 4.407 4.350 -0.000 0.000 0.225 53 E C 1.024 177.679 176.600 0.091 0.000 0.944 53 E CA -0.148 56.374 56.400 0.203 0.000 1.156 53 E CB 0.523 30.364 29.700 0.235 0.000 1.117 53 E HN 0.228 nan 8.360 nan 0.000 0.523 54 E N 0.939 121.160 120.200 0.035 0.000 2.057 54 E HA 0.022 4.372 4.350 -0.000 0.000 0.190 54 E C 2.044 178.713 176.600 0.114 0.000 0.969 54 E CA 0.440 56.885 56.400 0.074 0.000 0.812 54 E CB 0.333 30.073 29.700 0.066 0.000 0.777 54 E HN 0.141 nan 8.360 nan 0.000 0.455 55 I N 0.389 120.949 120.570 -0.017 0.000 2.163 55 I HA -0.101 4.069 4.170 -0.000 0.000 0.240 55 I C 0.942 177.042 176.117 -0.027 0.000 1.081 55 I CA 1.094 62.435 61.300 0.069 0.000 1.353 55 I CB -0.327 37.600 38.000 -0.122 0.000 1.054 55 I HN 0.220 nan 8.210 nan 0.000 0.407 56 G N 2.233 111.012 108.800 -0.035 0.000 3.251 56 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.680 56 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.680 56 G C -0.789 174.208 174.900 0.162 0.000 1.129 56 G CA -0.651 44.391 45.100 -0.098 0.000 0.994 56 G HN 0.258 nan 8.290 nan 0.000 0.450 57 L N 1.659 123.095 121.223 0.355 0.000 4.467 57 L HA 0.492 4.832 4.340 -0.000 0.000 0.251 57 L C -0.271 176.559 176.870 -0.067 0.000 1.070 57 L CA 0.317 55.200 54.840 0.071 0.000 1.338 57 L CB 0.859 42.861 42.059 -0.096 0.000 1.985 57 L HN 1.944 nan 8.230 nan 0.000 0.676 58 S N 1.383 117.001 115.700 -0.137 0.000 2.565 58 S HA 0.563 5.033 4.470 -0.000 0.000 0.274 58 S C -1.261 173.233 174.600 -0.176 0.000 1.144 58 S CA -0.930 57.139 58.200 -0.219 0.000 0.849 58 S CB 0.964 64.136 63.200 -0.047 0.000 1.103 58 S HN 0.439 nan 8.310 nan 0.000 0.455 59 W N 1.477 122.802 121.300 0.043 0.000 2.170 59 W HA 0.401 5.061 4.660 -0.000 0.000 0.342 59 W C 1.050 177.596 176.519 0.044 0.000 1.294 59 W CA -0.384 57.020 57.345 0.099 0.000 1.246 59 W CB 0.104 29.596 29.460 0.053 0.000 1.156 59 W HN 0.591 nan 8.180 nan 0.000 0.572 60 I N 1.294 122.065 120.570 0.335 0.000 2.729 60 I HA -0.147 4.023 4.170 -0.000 0.000 0.256 60 I C 2.158 178.355 176.117 0.133 0.000 1.115 60 I CA 1.756 63.146 61.300 0.149 0.000 1.446 60 I CB -0.460 37.599 38.000 0.098 0.000 1.176 60 I HN 0.546 nan 8.210 nan 0.000 0.446 61 S N -2.045 113.756 115.700 0.169 0.000 3.249 61 S HA 0.145 4.615 4.470 -0.000 0.000 0.237 61 S C 1.254 175.881 174.600 0.044 0.000 1.007 61 S CA 0.518 58.771 58.200 0.088 0.000 0.811 61 S CB 0.684 63.925 63.200 0.069 0.000 0.832 61 S HN 0.398 nan 8.310 nan 0.000 0.573 62 D N -0.714 119.721 120.400 0.059 0.000 1.707 62 D HA -0.136 4.504 4.640 -0.000 0.000 0.835 62 D C 1.486 177.733 176.300 -0.088 0.000 0.337 62 D CA 1.387 55.295 54.000 -0.153 0.000 1.351 62 D CB -0.781 39.938 40.800 -0.136 0.000 0.996 62 D HN 0.505 nan 8.370 nan 0.000 0.370 63 T N -0.361 114.236 114.554 0.071 0.000 2.894 63 T HA 0.090 4.440 4.350 -0.000 0.000 0.258 63 T C 0.782 175.655 174.700 0.289 0.000 1.043 63 T CA 0.806 62.986 62.100 0.134 0.000 1.141 63 T CB 0.100 69.020 68.868 0.088 0.000 0.873 63 T HN 0.342 nan 8.240 nan 0.000 0.449 64 E N 0.687 121.061 120.200 0.289 0.000 2.222 64 E HA 0.599 4.949 4.350 -0.000 0.000 0.267 64 E C -0.781 176.107 176.600 0.479 0.000 0.963 64 E CA -1.336 55.225 56.400 0.268 0.000 0.837 64 E CB 1.608 31.382 29.700 0.123 0.000 1.183 64 E HN 0.643 nan 8.360 nan 0.000 0.403 65 F N -1.169 118.967 119.950 0.310 0.000 2.664 65 F HA 0.739 5.266 4.527 -0.000 0.000 0.317 65 F C -1.510 174.349 175.800 0.099 0.000 1.108 65 F CA -1.473 56.593 58.000 0.109 0.000 0.957 65 F CB 1.554 40.385 39.000 -0.282 0.000 1.365 65 F HN 0.346 nan 8.300 nan 0.000 0.475 66 K N 2.150 122.841 120.400 0.484 0.000 2.385 66 K HA 0.791 5.111 4.320 -0.000 0.000 0.248 66 K C -1.021 175.880 176.600 0.501 0.000 0.955 66 K CA -0.716 55.813 56.287 0.402 0.000 0.816 66 K CB 2.459 34.953 32.500 -0.011 0.000 1.250 66 K HN 1.058 nan 8.250 nan 0.000 0.434 67 M N -0.863 119.148 119.600 0.685 0.000 2.721 67 M HA 0.482 4.962 4.480 -0.000 0.000 0.271 67 M C -1.754 174.797 176.300 0.417 0.000 1.259 67 M CA -0.797 54.850 55.300 0.578 0.000 0.835 67 M CB 2.338 35.107 32.600 0.282 0.000 1.689 67 M HN 0.529 nan 8.290 nan 0.000 0.470 68 K N 1.950 122.376 120.400 0.043 0.000 2.423 68 K HA 0.353 4.673 4.320 -0.000 0.000 0.234 68 K C 0.162 176.751 176.600 -0.019 0.000 1.051 68 K CA -0.514 55.695 56.287 -0.130 0.000 1.021 68 K CB 1.539 33.786 32.500 -0.422 0.000 1.474 68 K HN 0.609 nan 8.250 nan 0.000 0.474 69 K N 1.630 122.075 120.400 0.076 0.000 2.049 69 K HA -0.318 4.002 4.320 -0.000 0.000 0.219 69 K C 1.335 177.940 176.600 0.009 0.000 1.056 69 K CA 2.108 58.433 56.287 0.064 0.000 0.946 69 K CB -0.125 32.445 32.500 0.117 0.000 0.723 69 K HN 0.275 nan 8.250 nan 0.000 0.453 70 K N 1.043 121.439 120.400 -0.007 0.000 2.052 70 K HA -0.194 4.125 4.320 -0.000 0.000 0.215 70 K C 1.750 178.326 176.600 -0.040 0.000 1.053 70 K CA 2.095 58.364 56.287 -0.030 0.000 0.934 70 K CB -0.614 31.854 32.500 -0.053 0.000 0.717 70 K HN 0.207 nan 8.250 nan 0.000 0.450 71 N N 0.452 119.125 118.700 -0.045 0.000 2.142 71 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 71 N C 1.874 177.408 175.510 0.040 0.000 1.023 71 N CA 1.513 54.562 53.050 -0.002 0.000 0.852 71 N CB -0.534 37.990 38.487 0.061 0.000 0.998 71 N HN 0.042 nan 8.380 nan 0.000 0.424 72 V N 1.636 121.553 119.914 0.005 0.000 2.469 72 V HA -0.184 3.936 4.120 -0.000 0.000 0.251 72 V C 2.474 178.553 176.094 -0.026 0.000 1.064 72 V CA 1.719 64.005 62.300 -0.023 0.000 1.066 72 V CB -1.103 30.686 31.823 -0.058 0.000 0.667 72 V HN 0.284 nan 8.190 nan 0.000 0.461 73 A N 0.009 122.822 122.820 -0.012 0.000 1.832 73 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 73 A C 2.267 179.850 177.584 -0.001 0.000 1.204 73 A CA 1.744 53.778 52.037 -0.004 0.000 0.606 73 A CB -0.702 18.297 19.000 -0.001 0.000 0.849 73 A HN 0.412 nan 8.150 nan 0.000 0.445 74 L N 0.124 121.343 121.223 -0.006 0.000 2.010 74 L HA -0.270 4.070 4.340 -0.000 0.000 0.219 74 L C 2.542 179.425 176.870 0.022 0.000 1.077 74 L CA 2.262 57.096 54.840 -0.009 0.000 0.773 74 L CB -0.422 41.609 42.059 -0.046 0.000 0.892 74 L HN 0.298 nan 8.230 nan 0.000 0.436 75 V N -0.476 119.475 119.914 0.062 0.000 2.252 75 V HA -0.405 3.715 4.120 -0.000 0.000 0.249 75 V C 2.425 178.525 176.094 0.009 0.000 1.056 75 V CA 2.442 64.786 62.300 0.073 0.000 1.022 75 V CB -0.535 31.328 31.823 0.067 0.000 0.641 75 V HN 0.505 nan 8.190 nan 0.000 0.445 76 M N 0.122 119.713 119.600 -0.015 0.000 2.260 76 M HA -0.011 4.469 4.480 -0.000 0.000 0.261 76 M C 1.489 177.784 176.300 -0.009 0.000 1.066 76 M CA 1.736 57.016 55.300 -0.033 0.000 1.082 76 M CB -0.453 32.123 32.600 -0.041 0.000 1.388 76 M HN 0.589 nan 8.290 nan 0.000 0.419 77 G N 0.560 109.361 108.800 0.001 0.000 2.131 77 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 77 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 77 G C 0.212 175.117 174.900 0.009 0.000 0.990 77 G CA 0.294 45.396 45.100 0.003 0.000 0.671 77 G HN 0.720 nan 8.290 nan 0.000 0.521 78 I N -2.523 118.056 120.570 0.014 0.000 2.957 78 I HA 0.755 4.925 4.170 -0.000 0.000 0.310 78 I C 0.336 176.459 176.117 0.011 0.000 1.063 78 I CA -1.613 59.698 61.300 0.019 0.000 1.033 78 I CB 1.583 39.608 38.000 0.043 0.000 1.230 78 I HN -0.022 nan 8.210 nan 0.000 0.447 79 K N 3.573 123.978 120.400 0.008 0.000 2.518 79 K HA -0.016 4.304 4.320 -0.000 0.000 0.276 79 K C 0.399 177.000 176.600 0.002 0.000 0.974 79 K CA -0.168 56.119 56.287 0.001 0.000 0.986 79 K CB 1.266 33.765 32.500 -0.002 0.000 0.901 79 K HN 0.858 nan 8.250 nan 0.000 0.497 80 L N 2.793 124.015 121.223 -0.001 0.000 1.913 80 L HA -0.346 3.994 4.340 -0.000 0.000 0.217 80 L C 2.631 179.501 176.870 0.001 0.000 1.086 80 L CA 2.440 57.281 54.840 0.002 0.000 0.772 80 L CB -1.135 40.926 42.059 0.003 0.000 0.887 80 L HN 0.909 nan 8.230 nan 0.000 0.432 81 N N -0.507 118.195 118.700 0.002 0.000 2.204 81 N HA -0.455 4.285 4.740 -0.000 0.000 0.192 81 N C 1.783 177.282 175.510 -0.019 0.000 0.938 81 N CA 4.040 57.089 53.050 -0.002 0.000 0.904 81 N CB -2.304 nan 38.487 nan 0.000 1.069 81 N HN 0.788 nan 8.380 nan 0.000 0.711 82 T N -0.787 113.754 114.554 -0.022 0.000 2.592 82 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 82 T C 2.065 176.725 174.700 -0.066 0.000 1.060 82 T CA 2.775 64.850 62.100 -0.042 0.000 1.167 82 T CB -0.696 68.155 68.868 -0.028 0.000 0.863 82 T HN 0.673 nan 8.240 nan 0.000 0.431 83 L N 1.817 123.024 121.223 -0.027 0.000 2.013 83 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 83 L C 2.343 179.162 176.870 -0.086 0.000 1.073 83 L CA 2.629 57.461 54.840 -0.013 0.000 0.753 83 L CB -1.805 40.282 42.059 0.047 0.000 0.890 83 L HN 0.396 nan 8.230 nan 0.000 0.432 84 N N -0.172 118.497 118.700 -0.052 0.000 2.430 84 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 84 N C 1.754 177.223 175.510 -0.067 0.000 1.032 84 N CA 1.184 54.205 53.050 -0.049 0.000 0.893 84 N CB -0.036 38.460 38.487 0.015 0.000 0.957 84 N HN 0.355 nan 8.380 nan 0.000 0.442 85 V N 1.078 120.943 119.914 -0.081 0.000 2.341 85 V HA -0.045 4.075 4.120 -0.000 0.000 0.240 85 V C 1.670 177.684 176.094 -0.133 0.000 1.035 85 V CA 0.748 63.000 62.300 -0.080 0.000 1.033 85 V CB -0.436 31.347 31.823 -0.066 0.000 0.678 85 V HN 0.288 nan 8.190 nan 0.000 0.464 86 N N 0.283 118.851 118.700 -0.221 0.000 2.389 86 N HA -0.220 4.520 4.740 -0.000 0.000 0.194 86 N C 1.415 176.767 175.510 -0.262 0.000 1.008 86 N CA 1.407 54.238 53.050 -0.366 0.000 0.898 86 N CB -0.277 37.745 38.487 -0.774 0.000 0.957 86 N HN 0.297 nan 8.380 nan 0.000 0.447 87 L N 1.628 122.738 121.223 -0.188 0.000 1.982 87 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 87 L C 2.603 179.519 176.870 0.076 0.000 1.078 87 L CA 1.403 56.205 54.840 -0.062 0.000 0.749 87 L CB -0.520 41.292 42.059 -0.410 0.000 0.894 87 L HN 0.186 nan 8.230 nan 0.000 0.436 88 R N -0.716 119.793 120.500 0.014 0.000 2.096 88 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 88 R C 0.625 176.929 176.300 0.007 0.000 1.127 88 R CA 1.656 57.784 56.100 0.048 0.000 0.968 88 R CB -1.099 29.234 30.300 0.055 0.000 0.861 88 R HN 0.273 nan 8.270 nan 0.000 0.440 89 D N 0.439 120.823 120.400 -0.026 0.000 2.346 89 D HA 0.123 4.763 4.640 -0.000 0.000 0.248 89 D C 0.672 176.931 176.300 -0.067 0.000 1.173 89 D CA 0.577 54.547 54.000 -0.049 0.000 0.878 89 D CB 0.280 41.037 40.800 -0.071 0.000 0.919 89 D HN 0.246 nan 8.370 nan 0.000 0.513 90 L N -1.992 119.196 121.223 -0.058 0.000 4.228 90 L HA 0.324 4.664 4.340 -0.000 0.000 0.415 90 L C 0.874 177.584 176.870 -0.265 0.000 1.154 90 L CA 0.252 55.019 54.840 -0.122 0.000 1.451 90 L CB 0.475 42.487 42.059 -0.078 0.000 1.562 90 L HN 0.040 nan 8.230 nan 0.000 0.617 91 A N -0.937 121.781 122.820 -0.169 0.000 2.080 91 A HA -0.222 4.098 4.320 -0.000 0.000 0.205 91 A C 0.186 177.718 177.584 -0.086 0.000 0.618 91 A CA 0.149 52.072 52.037 -0.191 0.000 1.427 91 A CB -1.667 17.139 19.000 -0.323 0.000 1.316 91 A HN 0.053 nan 8.150 nan 0.000 0.691 92 F N 2.930 122.870 119.950 -0.018 0.000 2.395 92 F HA 0.278 4.805 4.527 -0.000 0.000 0.421 92 F C 1.051 176.985 175.800 0.223 0.000 0.942 92 F CA 1.786 59.803 58.000 0.028 0.000 1.107 92 F CB -0.133 38.754 39.000 -0.189 0.000 0.895 92 F HN 0.571 nan 8.300 nan 0.000 0.522 93 E N 2.680 123.189 120.200 0.515 0.000 2.210 93 E HA 0.417 4.767 4.350 -0.000 0.000 0.266 93 E C -0.627 176.223 176.600 0.417 0.000 0.883 93 E CA -1.221 55.471 56.400 0.487 0.000 0.761 93 E CB 1.408 31.239 29.700 0.218 0.000 1.156 93 E HN 0.621 nan 8.360 nan 0.000 0.412 94 Q N 1.605 121.469 119.800 0.106 0.000 2.730 94 Q HA -0.050 4.290 4.340 -0.000 0.000 0.255 94 Q C 0.065 175.894 176.000 -0.286 0.000 1.155 94 Q CA 0.667 56.070 55.803 -0.666 0.000 1.035 94 Q CB 0.410 28.812 28.738 -0.559 0.000 1.335 94 Q HN 0.719 nan 8.270 nan 0.000 0.556 95 L N -0.371 120.664 121.223 -0.313 0.000 3.927 95 L HA 0.312 4.651 4.340 -0.000 0.000 0.374 95 L C -0.781 176.016 176.870 -0.121 0.000 1.168 95 L CA 0.269 55.019 54.840 -0.149 0.000 1.318 95 L CB 0.413 42.407 42.059 -0.109 0.000 1.640 95 L HN 0.563 nan 8.230 nan 0.000 0.634 96 Q N -1.600 118.108 119.800 -0.153 0.000 2.647 96 Q HA 0.253 4.593 4.340 -0.000 0.000 0.283 96 Q C -0.018 175.950 176.000 -0.053 0.000 0.943 96 Q CA -0.398 55.359 55.803 -0.077 0.000 0.813 96 Q CB 2.361 31.056 28.738 -0.071 0.000 1.477 96 Q HN 0.106 nan 8.270 nan 0.000 0.393 97 H N 0.490 119.503 119.070 -0.095 0.000 2.273 97 H HA 0.138 4.694 4.556 -0.000 0.000 0.317 97 H C -0.468 174.832 175.328 -0.047 0.000 1.062 97 H CA 0.920 56.918 56.048 -0.084 0.000 1.419 97 H CB 0.884 30.624 29.762 -0.036 0.000 1.442 97 H HN 0.603 nan 8.280 nan 0.000 0.542 98 D N -0.415 119.830 120.400 -0.259 0.000 2.734 98 D HA 0.169 4.809 4.640 -0.000 0.000 0.224 98 D C -1.753 174.477 176.300 -0.118 0.000 1.222 98 D CA -0.505 53.319 54.000 -0.293 0.000 0.761 98 D CB 1.950 42.341 40.800 -0.683 0.000 1.569 98 D HN 0.215 nan 8.370 nan 0.000 0.477 99 K N 0.639 121.039 120.400 -0.000 0.000 2.542 99 K HA 0.621 4.941 4.320 -0.000 0.000 0.259 99 K C 0.592 177.263 176.600 0.118 0.000 0.932 99 K CA -0.172 56.146 56.287 0.052 0.000 0.820 99 K CB 1.592 34.136 32.500 0.074 0.000 1.345 99 K HN 0.496 nan 8.250 nan 0.000 0.432 100 G N 0.632 109.475 108.800 0.072 0.000 2.249 100 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.273 100 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.273 100 G C 0.888 175.738 174.900 -0.084 0.000 0.995 100 G CA 1.544 46.667 45.100 0.037 0.000 0.671 100 G HN 1.696 nan 8.290 nan 0.000 0.539 101 G N -2.817 105.949 108.800 -0.057 0.000 2.154 101 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.186 101 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.186 101 G C 0.096 174.944 174.900 -0.086 0.000 1.000 101 G CA 0.144 45.168 45.100 -0.126 0.000 0.664 101 G HN 0.876 nan 8.290 nan 0.000 0.513 102 W N 1.188 122.473 121.300 -0.025 0.000 2.391 102 W HA 0.593 5.253 4.660 -0.000 0.000 0.311 102 W C 0.536 177.028 176.519 -0.045 0.000 1.087 102 W CA -0.109 57.232 57.345 -0.006 0.000 1.209 102 W CB 1.947 31.404 29.460 -0.005 0.000 1.273 102 W HN 0.391 nan 8.180 nan 0.000 0.482 103 T N 1.691 116.428 114.554 0.305 0.000 3.050 103 T HA 0.253 4.603 4.350 -0.000 0.000 0.310 103 T C -0.197 174.427 174.700 -0.126 0.000 0.978 103 T CA -0.964 61.152 62.100 0.027 0.000 1.013 103 T CB 0.866 69.764 68.868 0.050 0.000 1.000 103 T HN 0.475 nan 8.240 nan 0.000 0.447 104 Q N 2.418 122.077 119.800 -0.236 0.000 2.793 104 Q HA 0.288 4.628 4.340 -0.000 0.000 0.220 104 Q C -0.805 174.818 176.000 -0.627 0.000 1.123 104 Q CA 0.010 55.676 55.803 -0.228 0.000 1.073 104 Q CB 0.519 29.156 28.738 -0.169 0.000 1.315 104 Q HN 0.816 nan 8.270 nan 0.000 0.619 105 W N -1.158 120.091 121.300 -0.084 0.000 3.700 105 W HA 0.367 5.027 4.660 -0.000 0.000 0.279 105 W C -0.800 175.454 176.519 -0.442 0.000 1.270 105 W CA -0.694 56.496 57.345 -0.257 0.000 1.216 105 W CB 1.498 30.767 29.460 -0.320 0.000 1.292 105 W HN 0.334 nan 8.180 nan 0.000 0.557 106 K N 2.142 122.620 120.400 0.130 0.000 2.435 106 K HA 0.777 5.097 4.320 -0.000 0.000 0.251 106 K C -0.894 175.816 176.600 0.183 0.000 0.954 106 K CA -1.204 55.146 56.287 0.104 0.000 0.820 106 K CB 2.520 35.077 32.500 0.095 0.000 1.292 106 K HN 0.345 nan 8.250 nan 0.000 0.436 107 R N 1.151 121.761 120.500 0.182 0.000 2.764 107 R HA 0.121 4.461 4.340 -0.000 0.000 0.250 107 R C -0.112 176.279 176.300 0.151 0.000 1.122 107 R CA -0.135 56.000 56.100 0.057 0.000 1.022 107 R CB 1.513 31.674 30.300 -0.231 0.000 1.266 107 R HN 0.804 nan 8.270 nan 0.000 0.454 108 S N 1.665 117.401 115.700 0.059 0.000 2.398 108 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 108 S C 1.466 176.144 174.600 0.130 0.000 1.038 108 S CA 1.917 60.165 58.200 0.081 0.000 1.080 108 S CB -0.354 62.863 63.200 0.029 0.000 1.039 108 S HN 0.784 nan 8.310 nan 0.000 0.419 109 G N 0.006 108.873 108.800 0.112 0.000 3.262 109 G HA2 0.169 4.129 3.960 -0.000 0.000 0.222 109 G HA3 0.169 4.129 3.960 -0.000 0.000 0.222 109 G C -0.331 174.757 174.900 0.314 0.000 1.269 109 G CA -0.074 45.114 45.100 0.146 0.000 1.032 109 G HN 0.294 nan 8.290 nan 0.000 0.502 110 F N 0.933 120.964 119.950 0.135 0.000 2.532 110 F HA 0.531 5.058 4.527 -0.000 0.000 0.365 110 F C -0.164 175.879 175.800 0.404 0.000 1.112 110 F CA -0.709 57.480 58.000 0.315 0.000 1.082 110 F CB 1.859 41.105 39.000 0.411 0.000 1.319 110 F HN -0.110 nan 8.300 nan 0.000 0.457 111 T N 3.516 118.126 114.554 0.093 0.000 2.889 111 T HA 0.234 4.584 4.350 -0.000 0.000 0.315 111 T C 0.957 175.426 174.700 -0.384 0.000 1.291 111 T CA -0.740 61.301 62.100 -0.099 0.000 1.028 111 T CB 2.453 71.276 68.868 -0.075 0.000 1.235 111 T HN 0.600 nan 8.240 nan 0.000 0.491 112 R N 1.349 121.185 120.500 -1.106 0.000 2.338 112 R HA -0.264 4.076 4.340 -0.000 0.000 0.272 112 R C 0.657 176.795 176.300 -0.270 0.000 1.180 112 R CA 2.319 57.757 56.100 -1.104 0.000 1.020 112 R CB -0.071 29.622 30.300 -1.012 0.000 0.885 112 R HN 0.469 nan 8.270 nan 0.000 0.488 113 N N -0.862 117.745 118.700 -0.154 0.000 2.118 113 N HA -0.006 4.734 4.740 -0.000 0.000 0.226 113 N C 0.210 175.668 175.510 -0.086 0.000 1.305 113 N CA 0.564 53.582 53.050 -0.053 0.000 0.890 113 N CB 0.882 39.323 38.487 -0.077 0.000 1.118 113 N HN 0.208 nan 8.380 nan 0.000 0.511 114 S N 0.603 116.230 115.700 -0.121 0.000 2.873 114 S HA 0.084 4.554 4.470 -0.000 0.000 0.248 114 S C 1.073 175.576 174.600 -0.162 0.000 1.454 114 S CA 0.013 58.149 58.200 -0.108 0.000 1.067 114 S CB -0.411 62.769 63.200 -0.033 0.000 0.785 114 S HN -0.078 nan 8.310 nan 0.000 0.472 115 V N 0.000 119.864 119.914 -0.083 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 115 V CB 0.000 31.839 31.823 0.027 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556