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 1pxv_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSMYQLQFIN LVYDTTKLTH LEQTNINLFI GNWSNHQLQK SICIRHGDDT DATA SEQUENCE SHNQYHILFI DTAHQRIKFS SFDNEEIIYI LDYDDTQHIL MQTSSKQGIG DATA SEQUENCE TSRPIVYERL 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.934 174.900 0.057 0.000 0.946 -1 G CA 0.000 45.130 45.100 0.051 0.000 0.502 0 S N 1.339 117.089 115.700 0.082 0.000 2.579 0 S HA 0.556 5.026 4.470 -0.001 0.000 0.290 0 S C -0.085 174.603 174.600 0.147 0.000 1.123 0 S CA -0.805 57.447 58.200 0.087 0.000 0.894 0 S CB 0.960 64.196 63.200 0.060 0.000 1.095 0 S HN 0.474 nan 8.310 nan 0.000 0.450 1 M N 3.247 122.919 119.600 0.118 0.000 2.245 1 M HA 0.313 4.792 4.480 -0.001 0.000 0.330 1 M C -0.711 175.728 176.300 0.231 0.000 1.098 1 M CA 0.390 55.783 55.300 0.155 0.000 1.172 1 M CB -0.347 32.307 32.600 0.090 0.000 1.467 1 M HN 0.644 nan 8.290 nan 0.000 0.454 2 Y N 0.440 120.730 120.300 -0.017 0.000 2.496 2 Y HA 0.335 4.885 4.550 -0.001 0.000 0.331 2 Y C 0.383 176.278 175.900 -0.010 0.000 1.140 2 Y CA -0.710 57.376 58.100 -0.024 0.000 1.166 2 Y CB 1.141 39.572 38.460 -0.049 0.000 1.249 2 Y HN 0.501 nan 8.280 nan 0.000 0.479 3 Q N 1.902 121.768 119.800 0.109 0.000 2.257 3 Q HA 0.438 4.777 4.340 -0.001 0.000 0.255 3 Q C -1.470 174.579 176.000 0.082 0.000 0.920 3 Q CA -0.960 54.892 55.803 0.082 0.000 0.927 3 Q CB 1.958 30.730 28.738 0.055 0.000 1.229 3 Q HN 0.411 nan 8.270 nan 0.000 0.433 4 L N 2.722 123.958 121.223 0.023 0.000 2.305 4 L HA 0.272 4.611 4.340 -0.001 0.000 0.284 4 L C -0.945 175.852 176.870 -0.123 0.000 1.013 4 L CA -0.069 54.715 54.840 -0.092 0.000 0.819 4 L CB 1.705 43.636 42.059 -0.213 0.000 1.227 4 L HN 0.580 nan 8.230 nan 0.000 0.417 5 Q N 4.334 124.065 119.800 -0.114 0.000 2.340 5 Q HA 0.337 4.677 4.340 -0.001 0.000 0.259 5 Q C -1.516 174.389 176.000 -0.159 0.000 0.964 5 Q CA -0.594 55.181 55.803 -0.046 0.000 0.900 5 Q CB 0.698 29.441 28.738 0.008 0.000 1.228 5 Q HN 0.616 nan 8.270 nan 0.000 0.449 6 F N 4.374 124.357 119.950 0.056 0.000 2.438 6 F HA 0.322 4.849 4.527 -0.001 0.000 0.356 6 F C 0.234 176.041 175.800 0.012 0.000 1.099 6 F CA -0.246 57.776 58.000 0.037 0.000 1.185 6 F CB 0.728 39.764 39.000 0.060 0.000 1.115 6 F HN 0.447 nan 8.300 nan 0.000 0.526 7 I N 4.757 125.363 120.570 0.059 0.000 2.464 7 I HA 0.207 4.377 4.170 -0.001 0.000 0.277 7 I C -0.645 175.434 176.117 -0.064 0.000 1.040 7 I CA -0.565 60.591 61.300 -0.240 0.000 1.153 7 I CB 0.570 38.205 38.000 -0.609 0.000 1.274 7 I HN 0.430 nan 8.210 nan 0.000 0.469 8 N N 7.843 126.601 118.700 0.097 0.000 2.558 8 N HA 0.367 5.106 4.740 -0.001 0.000 0.233 8 N C -0.485 175.082 175.510 0.094 0.000 1.038 8 N CA -0.301 52.799 53.050 0.083 0.000 0.934 8 N CB 1.417 39.943 38.487 0.064 0.000 1.175 8 N HN 0.458 nan 8.380 nan 0.000 0.512 9 L N 1.515 122.779 121.223 0.067 0.000 2.367 9 L HA 0.252 4.591 4.340 -0.001 0.000 0.275 9 L C 0.671 177.690 176.870 0.248 0.000 1.129 9 L CA -0.738 54.182 54.840 0.133 0.000 0.839 9 L CB 0.609 42.706 42.059 0.064 0.000 1.133 9 L HN 0.172 nan 8.230 nan 0.000 0.453 10 V N 2.358 122.457 119.914 0.308 0.000 2.384 10 V HA 0.682 4.802 4.120 -0.001 0.000 0.287 10 V C -0.937 175.379 176.094 0.370 0.000 1.020 10 V CA -0.403 62.061 62.300 0.274 0.000 0.850 10 V CB 0.835 32.839 31.823 0.302 0.000 0.987 10 V HN 0.666 nan 8.190 nan 0.000 0.436 11 Y N 1.482 121.860 120.300 0.130 0.000 2.581 11 Y HA 0.709 5.259 4.550 -0.001 0.000 0.337 11 Y C -1.083 174.900 175.900 0.139 0.000 1.108 11 Y CA -1.569 56.583 58.100 0.087 0.000 1.033 11 Y CB 1.099 39.533 38.460 -0.043 0.000 1.318 11 Y HN 0.489 nan 8.280 nan 0.000 0.459 12 D N 2.227 122.759 120.400 0.220 0.000 2.422 12 D HA 0.162 4.802 4.640 -0.001 0.000 0.227 12 D C 0.763 177.177 176.300 0.189 0.000 1.190 12 D CA 0.094 54.184 54.000 0.149 0.000 0.905 12 D CB 1.450 42.323 40.800 0.122 0.000 1.034 12 D HN 0.820 nan 8.370 nan 0.000 0.507 13 T N -0.009 114.654 114.554 0.181 0.000 2.792 13 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 13 T C 1.920 176.716 174.700 0.160 0.000 1.059 13 T CA 1.767 63.997 62.100 0.216 0.000 1.136 13 T CB -0.092 68.892 68.868 0.194 0.000 0.846 13 T HN 0.443 nan 8.240 nan 0.000 0.489 14 T N 0.888 115.514 114.554 0.121 0.000 2.867 14 T HA -0.054 4.296 4.350 -0.001 0.000 0.268 14 T C 1.521 176.276 174.700 0.093 0.000 1.057 14 T CA 0.947 63.104 62.100 0.094 0.000 1.136 14 T CB -0.258 68.653 68.868 0.071 0.000 0.874 14 T HN 0.436 nan 8.240 nan 0.000 0.466 15 K N 0.548 121.011 120.400 0.104 0.000 2.437 15 K HA 0.323 4.642 4.320 -0.001 0.000 0.198 15 K C -0.157 176.494 176.600 0.084 0.000 1.024 15 K CA -0.045 56.295 56.287 0.089 0.000 1.148 15 K CB 0.230 32.786 32.500 0.093 0.000 0.860 15 K HN 0.387 nan 8.250 nan 0.000 0.515 16 L N 0.987 122.267 121.223 0.095 0.000 2.342 16 L HA 0.283 4.622 4.340 -0.001 0.000 0.271 16 L C 0.716 177.638 176.870 0.086 0.000 1.008 16 L CA -1.042 53.844 54.840 0.077 0.000 0.818 16 L CB 1.680 43.784 42.059 0.075 0.000 1.296 16 L HN 0.077 nan 8.230 nan 0.000 0.427 17 T N -3.688 110.901 114.554 0.059 0.000 2.802 17 T HA 0.032 4.382 4.350 -0.001 0.000 0.305 17 T C 1.114 175.904 174.700 0.150 0.000 1.053 17 T CA -0.004 62.141 62.100 0.075 0.000 1.058 17 T CB 0.540 69.430 68.868 0.037 0.000 0.988 17 T HN 0.577 nan 8.240 nan 0.000 0.539 18 H N -0.163 118.903 119.070 -0.006 0.000 2.389 18 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 18 H C 1.963 177.276 175.328 -0.025 0.000 1.081 18 H CA 1.072 57.115 56.048 -0.009 0.000 1.345 18 H CB 0.053 29.812 29.762 -0.005 0.000 1.393 18 H HN 0.376 nan 8.280 nan 0.000 0.520 19 L N 1.610 122.882 121.223 0.083 0.000 2.012 19 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 19 L C 2.018 178.867 176.870 -0.035 0.000 1.073 19 L CA 1.664 56.508 54.840 0.007 0.000 0.748 19 L CB -0.463 41.595 42.059 -0.002 0.000 0.891 19 L HN 0.228 nan 8.230 nan 0.000 0.431 20 E N -0.995 119.186 120.200 -0.033 0.000 2.070 20 E HA -0.303 4.047 4.350 -0.001 0.000 0.197 20 E C 2.107 178.652 176.600 -0.092 0.000 1.004 20 E CA 1.776 58.130 56.400 -0.077 0.000 0.805 20 E CB -0.214 29.444 29.700 -0.070 0.000 0.744 20 E HN 0.664 nan 8.360 nan 0.000 0.451 21 Q N 0.048 119.815 119.800 -0.056 0.000 2.050 21 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 21 Q C 2.362 178.299 176.000 -0.105 0.000 0.980 21 Q CA 1.803 57.563 55.803 -0.071 0.000 0.840 21 Q CB -0.252 28.449 28.738 -0.061 0.000 0.898 21 Q HN 0.225 nan 8.270 nan 0.000 0.424 22 T N 1.085 115.567 114.554 -0.120 0.000 2.699 22 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 22 T C 1.565 176.166 174.700 -0.165 0.000 1.036 22 T CA 1.667 63.685 62.100 -0.137 0.000 1.147 22 T CB -0.371 68.426 68.868 -0.119 0.000 0.862 22 T HN 0.295 nan 8.240 nan 0.000 0.446 23 N N 0.672 119.288 118.700 -0.139 0.000 2.106 23 N HA 0.019 4.759 4.740 -0.001 0.000 0.188 23 N C 1.751 177.203 175.510 -0.098 0.000 1.029 23 N CA 1.023 53.991 53.050 -0.138 0.000 0.848 23 N CB -0.305 38.132 38.487 -0.082 0.000 1.007 23 N HN 0.347 nan 8.380 nan 0.000 0.423 24 I N 0.496 121.011 120.570 -0.091 0.000 2.163 24 I HA -0.286 3.884 4.170 -0.001 0.000 0.243 24 I C 1.564 177.676 176.117 -0.008 0.000 1.085 24 I CA 0.934 62.197 61.300 -0.060 0.000 1.347 24 I CB -0.475 37.315 38.000 -0.349 0.000 1.044 24 I HN 0.250 nan 8.210 nan 0.000 0.408 25 N N 1.014 119.670 118.700 -0.074 0.000 2.258 25 N HA -0.165 4.575 4.740 -0.001 0.000 0.187 25 N C 1.827 177.265 175.510 -0.120 0.000 1.012 25 N CA 1.140 54.160 53.050 -0.050 0.000 0.870 25 N CB -0.453 37.995 38.487 -0.064 0.000 0.977 25 N HN 0.369 nan 8.380 nan 0.000 0.434 26 L N -1.022 120.002 121.223 -0.332 0.000 2.187 26 L HA -0.133 4.206 4.340 -0.001 0.000 0.213 26 L C 1.262 177.877 176.870 -0.426 0.000 1.100 26 L CA 0.977 55.456 54.840 -0.602 0.000 0.765 26 L CB -0.354 40.976 42.059 -1.214 0.000 0.904 26 L HN 0.077 nan 8.230 nan 0.000 0.437 27 F N -1.106 118.856 119.950 0.020 0.000 2.746 27 F HA 0.153 4.679 4.527 -0.001 0.000 0.297 27 F C 1.189 177.151 175.800 0.270 0.000 1.113 27 F CA -0.569 57.467 58.000 0.059 0.000 1.367 27 F CB 0.047 38.977 39.000 -0.116 0.000 1.111 27 F HN -0.180 nan 8.300 nan 0.000 0.590 28 I N 1.404 122.164 120.570 0.318 0.000 2.598 28 I HA 0.357 4.527 4.170 -0.001 0.000 0.284 28 I C 0.812 177.087 176.117 0.264 0.000 1.140 28 I CA 0.597 62.052 61.300 0.258 0.000 1.420 28 I CB -0.506 37.588 38.000 0.155 0.000 1.387 28 I HN 0.314 nan 8.210 nan 0.000 0.553 29 G N 6.754 115.677 108.800 0.205 0.000 2.362 29 G HA2 0.010 3.969 3.960 -0.001 0.000 0.288 29 G HA3 0.010 3.969 3.960 -0.001 0.000 0.288 29 G C -1.361 173.416 174.900 -0.206 0.000 1.305 29 G CA -0.849 44.194 45.100 -0.095 0.000 0.910 29 G HN 0.460 nan 8.290 nan 0.000 0.518 30 N N -0.400 117.981 118.700 -0.531 0.000 2.321 30 N HA 0.773 5.512 4.740 -0.001 0.000 0.299 30 N C -1.436 173.755 175.510 -0.532 0.000 1.048 30 N CA -0.151 52.703 53.050 -0.327 0.000 0.836 30 N CB 1.480 39.855 38.487 -0.186 0.000 1.269 30 N HN 0.580 nan 8.380 nan 0.000 0.486 31 W N 0.016 121.348 121.300 0.053 0.000 3.127 31 W HA 0.591 5.251 4.660 -0.001 0.000 0.330 31 W C -0.439 176.235 176.519 0.259 0.000 1.187 31 W CA -0.529 56.905 57.345 0.148 0.000 1.198 31 W CB 1.384 30.951 29.460 0.179 0.000 1.408 31 W HN 0.173 nan 8.180 nan 0.000 0.529 32 S N 1.691 117.702 115.700 0.518 0.000 2.564 32 S HA 0.433 4.903 4.470 -0.001 0.000 0.274 32 S C -1.470 173.218 174.600 0.146 0.000 1.124 32 S CA -0.947 57.459 58.200 0.344 0.000 0.869 32 S CB 1.996 65.247 63.200 0.085 0.000 1.105 32 S HN 0.450 nan 8.310 nan 0.000 0.472 33 N N 0.532 119.151 118.700 -0.135 0.000 2.443 33 N HA 0.270 5.009 4.740 -0.001 0.000 0.269 33 N C -0.201 175.256 175.510 -0.087 0.000 0.985 33 N CA -0.220 52.699 53.050 -0.218 0.000 0.921 33 N CB 0.807 38.890 38.487 -0.673 0.000 1.195 33 N HN 0.609 nan 8.380 nan 0.000 0.492 34 H N 2.306 121.386 119.070 0.016 0.000 2.428 34 H HA 0.008 4.564 4.556 -0.001 0.000 0.296 34 H C 1.161 176.441 175.328 -0.081 0.000 1.062 34 H CA 1.506 57.591 56.048 0.062 0.000 1.350 34 H CB 0.481 30.312 29.762 0.115 0.000 1.403 34 H HN 0.596 nan 8.280 nan 0.000 0.533 35 Q N 0.124 119.931 119.800 0.012 0.000 2.119 35 Q HA 0.005 4.345 4.340 -0.001 0.000 0.201 35 Q C 1.825 177.753 176.000 -0.120 0.000 0.972 35 Q CA 0.924 56.699 55.803 -0.048 0.000 0.847 35 Q CB 0.046 28.764 28.738 -0.032 0.000 0.903 35 Q HN 0.436 nan 8.270 nan 0.000 0.433 36 L N 0.186 121.311 121.223 -0.163 0.000 2.509 36 L HA 0.038 4.377 4.340 -0.001 0.000 0.222 36 L C 0.005 176.702 176.870 -0.288 0.000 1.123 36 L CA 0.061 54.797 54.840 -0.172 0.000 0.856 36 L CB -0.218 41.766 42.059 -0.126 0.000 0.985 36 L HN 0.292 nan 8.230 nan 0.000 0.456 37 Q N 0.810 120.287 119.800 -0.538 0.000 2.435 37 Q HA -0.207 4.133 4.340 -0.001 0.000 0.312 37 Q C -0.447 175.138 176.000 -0.691 0.000 1.333 37 Q CA 0.928 56.015 55.803 -1.194 0.000 0.883 37 Q CB -1.551 26.637 28.738 -0.917 0.000 1.170 37 Q HN 0.531 nan 8.270 nan 0.000 0.443 38 K N 0.340 120.569 120.400 -0.285 0.000 2.318 38 K HA 0.693 5.012 4.320 -0.001 0.000 0.249 38 K C -0.494 176.293 176.600 0.312 0.000 0.942 38 K CA -0.486 55.847 56.287 0.075 0.000 0.808 38 K CB 2.282 34.872 32.500 0.150 0.000 1.189 38 K HN 0.081 nan 8.250 nan 0.000 0.428 39 S N 2.333 118.226 115.700 0.323 0.000 2.549 39 S HA 0.696 5.166 4.470 -0.001 0.000 0.280 39 S C -1.224 173.466 174.600 0.150 0.000 1.109 39 S CA -0.885 57.495 58.200 0.300 0.000 0.905 39 S CB 0.720 64.021 63.200 0.169 0.000 1.081 39 S HN 0.592 nan 8.310 nan 0.000 0.477 40 I N 0.902 121.549 120.570 0.128 0.000 2.608 40 I HA 0.724 4.893 4.170 -0.001 0.000 0.295 40 I C -0.930 175.205 176.117 0.031 0.000 1.049 40 I CA -0.876 60.411 61.300 -0.021 0.000 1.063 40 I CB 1.664 39.574 38.000 -0.151 0.000 1.248 40 I HN 0.646 nan 8.210 nan 0.000 0.424 41 C N 7.783 127.038 119.300 -0.076 0.000 2.335 41 C HA 0.629 5.089 4.460 -0.001 0.000 0.318 41 C C -0.136 174.908 174.990 0.090 0.000 1.150 41 C CA -0.417 58.605 59.018 0.006 0.000 1.466 41 C CB -0.882 26.798 27.740 -0.099 0.000 2.024 41 C HN 0.747 nan 8.230 nan 0.000 0.429 42 I N 7.012 127.663 120.570 0.134 0.000 2.331 42 I HA 0.596 4.765 4.170 -0.001 0.000 0.292 42 I C 0.156 176.343 176.117 0.118 0.000 0.998 42 I CA -0.110 61.240 61.300 0.083 0.000 1.267 42 I CB 0.639 38.701 38.000 0.103 0.000 1.386 42 I HN 0.499 nan 8.210 nan 0.000 0.476 43 R N 3.242 123.799 120.500 0.095 0.000 2.808 43 R HA 0.314 4.653 4.340 -0.001 0.000 0.272 43 R C -0.888 175.510 176.300 0.164 0.000 0.995 43 R CA -1.034 55.141 56.100 0.125 0.000 0.917 43 R CB 1.510 31.874 30.300 0.107 0.000 1.217 43 R HN 0.630 nan 8.270 nan 0.000 0.471 44 H N 0.431 119.538 119.070 0.062 0.000 3.089 44 H HA 0.270 4.825 4.556 -0.001 0.000 0.262 44 H C 0.493 175.781 175.328 -0.066 0.000 1.160 44 H CA -0.146 55.906 56.048 0.007 0.000 1.482 44 H CB 0.535 30.262 29.762 -0.057 0.000 1.511 44 H HN 0.720 nan 8.280 nan 0.000 0.483 45 G N 3.591 112.490 108.800 0.165 0.000 2.531 45 G HA2 0.268 4.228 3.960 -0.001 0.000 0.253 45 G HA3 0.268 4.228 3.960 -0.001 0.000 0.253 45 G C -0.748 174.127 174.900 -0.041 0.000 1.439 45 G CA -0.177 44.934 45.100 0.018 0.000 1.056 45 G HN 0.802 nan 8.290 nan 0.000 0.555 46 D N -3.379 116.979 120.400 -0.070 0.000 2.812 46 D HA 0.288 4.928 4.640 -0.001 0.000 0.318 46 D C -0.151 176.116 176.300 -0.057 0.000 1.234 46 D CA -0.594 53.361 54.000 -0.075 0.000 0.989 46 D CB 0.278 41.009 40.800 -0.116 0.000 1.442 46 D HN 0.150 nan 8.370 nan 0.000 0.537 47 D N -0.926 119.455 120.400 -0.033 0.000 2.265 47 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 47 D C 1.682 177.941 176.300 -0.068 0.000 0.977 47 D CA 2.025 56.018 54.000 -0.012 0.000 0.871 47 D CB -0.387 40.415 40.800 0.004 0.000 0.925 47 D HN 0.581 nan 8.370 nan 0.000 0.485 48 T N -2.925 111.565 114.554 -0.107 0.000 3.022 48 T HA 0.127 4.476 4.350 -0.001 0.000 0.250 48 T C 0.922 175.464 174.700 -0.263 0.000 1.060 48 T CA -0.363 61.642 62.100 -0.157 0.000 1.013 48 T CB 0.083 68.882 68.868 -0.115 0.000 0.982 48 T HN -0.145 nan 8.240 nan 0.000 0.508 49 S N 1.764 117.327 115.700 -0.228 0.000 2.580 49 S HA 0.243 4.712 4.470 -0.001 0.000 0.266 49 S C 0.032 174.397 174.600 -0.392 0.000 1.354 49 S CA -0.547 57.508 58.200 -0.241 0.000 1.008 49 S CB 0.189 63.309 63.200 -0.133 0.000 0.898 49 S HN 0.501 nan 8.310 nan 0.000 0.555 50 H N 0.990 120.001 119.070 -0.099 0.000 2.530 50 H HA 0.313 4.868 4.556 -0.001 0.000 0.342 50 H C 0.351 175.636 175.328 -0.070 0.000 1.312 50 H CA -0.616 55.377 56.048 -0.092 0.000 1.376 50 H CB 0.283 30.003 29.762 -0.070 0.000 1.692 50 H HN 0.607 nan 8.280 nan 0.000 0.622 51 N N 1.102 119.861 118.700 0.098 0.000 2.705 51 N HA -0.201 4.538 4.740 -0.001 0.000 0.255 51 N C -0.554 175.015 175.510 0.098 0.000 1.008 51 N CA 0.629 53.755 53.050 0.126 0.000 0.742 51 N CB -0.760 37.888 38.487 0.268 0.000 0.906 51 N HN 0.570 nan 8.380 nan 0.000 0.541 52 Q N -0.251 119.423 119.800 -0.210 0.000 2.299 52 Q HA 0.411 4.751 4.340 -0.001 0.000 0.246 52 Q C -0.685 175.129 176.000 -0.310 0.000 0.935 52 Q CA 0.156 55.698 55.803 -0.435 0.000 0.887 52 Q CB 0.704 28.672 28.738 -1.283 0.000 1.223 52 Q HN 0.227 nan 8.270 nan 0.000 0.439 53 Y N -0.071 120.189 120.300 -0.067 0.000 2.442 53 Y HA 0.217 4.767 4.550 -0.001 0.000 0.344 53 Y C -0.522 175.692 175.900 0.524 0.000 0.976 53 Y CA -1.017 57.265 58.100 0.304 0.000 1.040 53 Y CB 1.432 40.014 38.460 0.203 0.000 1.228 53 Y HN 0.626 nan 8.280 nan 0.000 0.451 54 H N 3.381 122.861 119.070 0.685 0.000 2.527 54 H HA 0.463 5.018 4.556 -0.001 0.000 0.321 54 H C -0.651 174.897 175.328 0.367 0.000 1.087 54 H CA -0.684 55.645 56.048 0.468 0.000 1.337 54 H CB 0.524 30.407 29.762 0.201 0.000 1.440 54 H HN 0.627 nan 8.280 nan 0.000 0.490 55 I N 7.584 128.153 120.570 -0.003 0.000 2.452 55 I HA -0.070 4.100 4.170 -0.001 0.000 0.287 55 I C 0.950 176.824 176.117 -0.406 0.000 1.079 55 I CA 0.057 61.292 61.300 -0.108 0.000 1.387 55 I CB 0.818 38.788 38.000 -0.050 0.000 1.404 55 I HN 0.647 nan 8.210 nan 0.000 0.522 56 L N 6.447 127.564 121.223 -0.177 0.000 2.168 56 L HA 0.169 4.508 4.340 -0.001 0.000 0.203 56 L C 0.116 177.058 176.870 0.121 0.000 1.078 56 L CA 0.918 55.699 54.840 -0.098 0.000 0.780 56 L CB 0.078 42.139 42.059 0.004 0.000 0.939 56 L HN 0.458 nan 8.230 nan 0.000 0.451 57 F N -0.260 119.660 119.950 -0.051 0.000 2.635 57 F HA 0.497 5.023 4.527 -0.001 0.000 0.314 57 F C -1.267 174.522 175.800 -0.018 0.000 1.119 57 F CA -1.247 56.740 58.000 -0.023 0.000 1.000 57 F CB 1.358 40.354 39.000 -0.007 0.000 1.278 57 F HN -0.271 nan 8.300 nan 0.000 0.446 58 I N 4.599 124.760 120.570 -0.681 0.000 2.330 58 I HA 0.255 4.424 4.170 -0.001 0.000 0.289 58 I C -0.880 174.679 176.117 -0.929 0.000 1.001 58 I CA -0.475 60.466 61.300 -0.597 0.000 1.193 58 I CB 1.250 39.038 38.000 -0.353 0.000 1.345 58 I HN 0.400 nan 8.210 nan 0.000 0.461 59 D N 4.906 124.981 120.400 -0.541 0.000 2.493 59 D HA 0.091 4.730 4.640 -0.001 0.000 0.235 59 D C 1.380 177.620 176.300 -0.099 0.000 1.117 59 D CA -0.306 53.508 54.000 -0.309 0.000 0.930 59 D CB 0.988 41.836 40.800 0.079 0.000 1.010 59 D HN 0.662 nan 8.370 nan 0.000 0.514 60 T N 0.120 114.593 114.554 -0.135 0.000 2.833 60 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 60 T C 1.881 176.548 174.700 -0.055 0.000 1.054 60 T CA 0.955 63.011 62.100 -0.073 0.000 1.135 60 T CB -0.051 68.771 68.868 -0.076 0.000 0.869 60 T HN 0.208 nan 8.240 nan 0.000 0.466 61 A N 1.453 124.219 122.820 -0.089 0.000 1.933 61 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 61 A C 1.870 179.286 177.584 -0.280 0.000 1.175 61 A CA 1.555 53.467 52.037 -0.208 0.000 0.628 61 A CB -0.770 18.042 19.000 -0.314 0.000 0.814 61 A HN 0.806 nan 8.150 nan 0.000 0.444 62 H N -1.407 117.702 119.070 0.065 0.000 2.672 62 H HA 0.301 4.857 4.556 -0.001 0.000 0.277 62 H C -0.473 174.920 175.328 0.107 0.000 1.074 62 H CA -0.023 56.073 56.048 0.080 0.000 1.173 62 H CB 0.273 30.085 29.762 0.084 0.000 1.558 62 H HN 0.512 nan 8.280 nan 0.000 0.539 63 Q N 0.700 120.599 119.800 0.166 0.000 2.457 63 Q HA -0.224 4.116 4.340 -0.001 0.000 0.333 63 Q C -0.287 175.904 176.000 0.319 0.000 1.448 63 Q CA 0.511 56.424 55.803 0.183 0.000 0.891 63 Q CB -0.874 27.992 28.738 0.213 0.000 1.142 63 Q HN 0.611 nan 8.270 nan 0.000 0.375 64 R N 0.900 121.559 120.500 0.265 0.000 2.680 64 R HA 0.790 5.130 4.340 -0.001 0.000 0.269 64 R C -1.351 174.992 176.300 0.072 0.000 1.026 64 R CA -0.767 55.470 56.100 0.229 0.000 0.889 64 R CB 1.566 31.976 30.300 0.183 0.000 1.241 64 R HN 0.330 nan 8.270 nan 0.000 0.463 65 I N -0.827 119.693 120.570 -0.084 0.000 2.730 65 I HA 0.587 4.756 4.170 -0.001 0.000 0.298 65 I C -1.381 174.760 176.117 0.041 0.000 1.089 65 I CA -1.087 60.165 61.300 -0.079 0.000 1.041 65 I CB 2.656 40.541 38.000 -0.193 0.000 1.235 65 I HN 0.484 nan 8.210 nan 0.000 0.423 66 K N 5.013 125.488 120.400 0.125 0.000 2.292 66 K HA 0.713 5.032 4.320 -0.001 0.000 0.257 66 K C -1.503 175.228 176.600 0.217 0.000 0.940 66 K CA -0.528 55.826 56.287 0.113 0.000 0.811 66 K CB 2.210 34.778 32.500 0.112 0.000 1.120 66 K HN 0.650 nan 8.250 nan 0.000 0.428 67 F N -1.977 118.007 119.950 0.055 0.000 2.686 67 F HA 0.663 5.190 4.527 -0.001 0.000 0.311 67 F C -0.966 175.007 175.800 0.288 0.000 1.128 67 F CA -0.918 57.144 58.000 0.103 0.000 0.946 67 F CB 1.539 40.579 39.000 0.066 0.000 1.336 67 F HN 0.237 nan 8.300 nan 0.000 0.457 68 S N 0.183 116.173 115.700 0.484 0.000 2.595 68 S HA 0.663 5.133 4.470 -0.001 0.000 0.281 68 S C -1.029 173.881 174.600 0.517 0.000 1.117 68 S CA -0.743 57.739 58.200 0.471 0.000 0.873 68 S CB 1.850 65.204 63.200 0.257 0.000 1.108 68 S HN 0.988 nan 8.310 nan 0.000 0.477 69 S N 1.059 116.935 115.700 0.294 0.000 2.576 69 S HA 0.328 4.797 4.470 -0.001 0.000 0.276 69 S C 0.709 175.403 174.600 0.155 0.000 1.339 69 S CA -0.343 57.748 58.200 -0.182 0.000 1.039 69 S CB -0.151 62.811 63.200 -0.396 0.000 0.902 69 S HN 0.478 nan 8.310 nan 0.000 0.516 70 F N 1.994 121.874 119.950 -0.117 0.000 2.192 70 F HA -0.082 4.444 4.527 -0.001 0.000 0.301 70 F C 1.974 177.758 175.800 -0.026 0.000 1.079 70 F CA 1.760 59.743 58.000 -0.028 0.000 1.303 70 F CB -0.739 38.241 39.000 -0.033 0.000 1.024 70 F HN 0.786 nan 8.300 nan 0.000 0.494 71 D N -2.734 117.747 120.400 0.135 0.000 2.349 71 D HA 0.038 4.677 4.640 -0.001 0.000 0.214 71 D C -0.068 176.267 176.300 0.058 0.000 1.063 71 D CA 0.163 54.211 54.000 0.080 0.000 0.847 71 D CB -0.429 40.407 40.800 0.061 0.000 0.933 71 D HN 0.076 nan 8.370 nan 0.000 0.513 72 N N 0.768 119.507 118.700 0.066 0.000 2.664 72 N HA 0.031 4.770 4.740 -0.001 0.000 0.268 72 N C 0.000 175.551 175.510 0.068 0.000 1.222 72 N CA -0.314 52.772 53.050 0.059 0.000 0.805 72 N CB 1.245 39.770 38.487 0.063 0.000 1.399 72 N HN 0.183 nan 8.380 nan 0.000 0.547 73 E N 0.690 120.919 120.200 0.049 0.000 2.482 73 E HA 0.001 4.350 4.350 -0.001 0.000 0.196 73 E C 0.092 176.705 176.600 0.021 0.000 1.047 73 E CA 0.707 57.137 56.400 0.049 0.000 0.869 73 E CB 0.225 29.947 29.700 0.037 0.000 0.836 73 E HN 0.302 nan 8.360 nan 0.000 0.520 74 E N 0.725 120.929 120.200 0.006 0.000 2.481 74 E HA 0.133 4.483 4.350 -0.001 0.000 0.195 74 E C 0.341 176.909 176.600 -0.054 0.000 1.047 74 E CA 0.297 56.686 56.400 -0.019 0.000 0.867 74 E CB 0.252 29.942 29.700 -0.016 0.000 0.858 74 E HN 0.443 nan 8.360 nan 0.000 0.513 75 I N 1.632 122.163 120.570 -0.064 0.000 2.362 75 I HA 0.302 4.471 4.170 -0.001 0.000 0.289 75 I C -0.148 175.828 176.117 -0.235 0.000 0.994 75 I CA -0.643 60.547 61.300 -0.184 0.000 1.158 75 I CB 1.422 39.294 38.000 -0.213 0.000 1.315 75 I HN -0.262 nan 8.210 nan 0.000 0.451 76 I N 6.538 126.928 120.570 -0.300 0.000 2.336 76 I HA 0.282 4.452 4.170 -0.001 0.000 0.292 76 I C -0.815 175.003 176.117 -0.498 0.000 0.991 76 I CA -0.541 60.593 61.300 -0.276 0.000 1.227 76 I CB 0.912 38.815 38.000 -0.161 0.000 1.366 76 I HN 0.366 nan 8.210 nan 0.000 0.466 77 Y N 6.475 126.490 120.300 -0.475 0.000 2.323 77 Y HA 0.529 5.079 4.550 -0.001 0.000 0.331 77 Y C -0.173 175.354 175.900 -0.622 0.000 1.092 77 Y CA -0.652 57.033 58.100 -0.692 0.000 1.150 77 Y CB 1.029 38.667 38.460 -1.370 0.000 1.200 77 Y HN 0.316 nan 8.280 nan 0.000 0.472 78 I N 4.323 124.754 120.570 -0.233 0.000 2.410 78 I HA 0.320 4.489 4.170 -0.001 0.000 0.286 78 I C -0.912 175.146 176.117 -0.098 0.000 1.009 78 I CA -0.281 60.939 61.300 -0.133 0.000 1.111 78 I CB 1.192 39.145 38.000 -0.079 0.000 1.262 78 I HN 0.406 nan 8.210 nan 0.000 0.443 79 L N 5.690 126.837 121.223 -0.127 0.000 2.296 79 L HA 0.526 4.866 4.340 -0.001 0.000 0.286 79 L C -0.960 175.834 176.870 -0.127 0.000 1.023 79 L CA -0.485 54.210 54.840 -0.241 0.000 0.812 79 L CB 1.457 43.097 42.059 -0.697 0.000 1.223 79 L HN 0.515 nan 8.230 nan 0.000 0.421 80 D N 1.311 121.783 120.400 0.119 0.000 2.256 80 D HA 0.237 4.877 4.640 -0.001 0.000 0.246 80 D C -0.997 175.566 176.300 0.439 0.000 1.042 80 D CA -0.156 54.017 54.000 0.288 0.000 0.841 80 D CB 1.568 42.456 40.800 0.147 0.000 1.223 80 D HN 0.182 nan 8.370 nan 0.000 0.470 81 Y N 2.141 122.615 120.300 0.290 0.000 2.359 81 Y HA 0.184 4.734 4.550 -0.001 0.000 0.334 81 Y C 0.606 176.528 175.900 0.038 0.000 1.058 81 Y CA 0.121 58.232 58.100 0.018 0.000 1.244 81 Y CB 1.072 39.403 38.460 -0.216 0.000 1.187 81 Y HN 0.386 nan 8.280 nan 0.000 0.510 82 D N 2.288 122.351 120.400 -0.561 0.000 2.805 82 D HA 0.020 4.659 4.640 -0.001 0.000 0.271 82 D C -0.593 175.268 176.300 -0.732 0.000 1.166 82 D CA 1.242 54.964 54.000 -0.464 0.000 1.004 82 D CB 0.216 40.905 40.800 -0.186 0.000 1.136 82 D HN 0.734 nan 8.370 nan 0.000 0.444 83 D N -2.514 117.491 120.400 -0.659 0.000 2.664 83 D HA 0.139 4.779 4.640 -0.001 0.000 0.292 83 D C 0.893 177.159 176.300 -0.056 0.000 1.214 83 D CA 0.118 53.883 54.000 -0.390 0.000 0.932 83 D CB 0.540 41.320 40.800 -0.034 0.000 1.420 83 D HN 0.004 nan 8.370 nan 0.000 0.471 84 T N -2.928 111.772 114.554 0.243 0.000 2.849 84 T HA -0.200 4.150 4.350 -0.001 0.000 0.270 84 T C 1.011 175.888 174.700 0.295 0.000 1.066 84 T CA 1.115 63.428 62.100 0.354 0.000 1.130 84 T CB -0.300 68.688 68.868 0.199 0.000 0.864 84 T HN 0.344 nan 8.240 nan 0.000 0.481 85 Q N 0.681 120.585 119.800 0.174 0.000 2.319 85 Q HA 0.233 4.572 4.340 -0.001 0.000 0.202 85 Q C -0.504 175.395 176.000 -0.168 0.000 0.896 85 Q CA 0.338 56.135 55.803 -0.009 0.000 0.942 85 Q CB 0.229 28.869 28.738 -0.164 0.000 1.083 85 Q HN 0.808 nan 8.270 nan 0.000 0.510 86 H N -0.363 118.895 119.070 0.313 0.000 3.026 86 H HA 0.523 5.079 4.556 -0.000 0.000 0.352 86 H C -0.470 174.846 175.328 -0.020 0.000 1.090 86 H CA -0.689 55.474 56.048 0.192 0.000 1.268 86 H CB 1.636 31.440 29.762 0.069 0.000 1.816 86 H HN 0.046 nan 8.280 nan 0.000 0.518 87 I N -0.161 120.414 120.570 0.009 0.000 3.042 87 I HA 0.643 4.812 4.170 -0.001 0.000 0.310 87 I C -1.431 174.720 176.117 0.056 0.000 1.117 87 I CA -1.245 60.002 61.300 -0.088 0.000 1.003 87 I CB 2.485 40.254 38.000 -0.386 0.000 1.228 87 I HN 0.346 nan 8.210 nan 0.000 0.443 88 L N 3.609 124.880 121.223 0.081 0.000 2.362 88 L HA 0.595 4.935 4.340 -0.001 0.000 0.275 88 L C -0.632 176.280 176.870 0.069 0.000 0.998 88 L CA -0.501 54.404 54.840 0.108 0.000 0.820 88 L CB 1.969 44.074 42.059 0.076 0.000 1.270 88 L HN 0.679 nan 8.230 nan 0.000 0.415 89 M N 3.759 123.424 119.600 0.109 0.000 2.311 89 M HA 0.421 4.900 4.480 -0.001 0.000 0.325 89 M C -1.007 175.333 176.300 0.067 0.000 1.061 89 M CA -0.169 55.153 55.300 0.037 0.000 0.957 89 M CB 2.072 34.640 32.600 -0.053 0.000 1.646 89 M HN 0.628 nan 8.290 nan 0.000 0.434 90 Q N 2.417 122.223 119.800 0.010 0.000 2.413 90 Q HA 0.690 5.030 4.340 -0.001 0.000 0.276 90 Q C -1.486 174.467 176.000 -0.078 0.000 1.099 90 Q CA -0.731 55.062 55.803 -0.016 0.000 0.814 90 Q CB 2.384 31.103 28.738 -0.032 0.000 1.379 90 Q HN 0.796 nan 8.270 nan 0.000 0.436 91 T N -0.823 113.663 114.554 -0.113 0.000 2.924 91 T HA 0.793 5.143 4.350 -0.001 0.000 0.291 91 T C -0.494 174.092 174.700 -0.190 0.000 1.045 91 T CA -0.689 61.266 62.100 -0.242 0.000 1.015 91 T CB 1.820 70.529 68.868 -0.266 0.000 1.103 91 T HN 0.440 nan 8.240 nan 0.000 0.496 92 S N 0.065 115.627 115.700 -0.229 0.000 2.656 92 S HA 0.755 5.224 4.470 -0.001 0.000 0.273 92 S C -0.810 173.692 174.600 -0.163 0.000 1.168 92 S CA -0.482 57.624 58.200 -0.156 0.000 0.817 92 S CB 1.402 64.526 63.200 -0.126 0.000 1.146 92 S HN 1.359 nan 8.310 nan 0.000 0.475 93 S N 0.996 116.628 115.700 -0.113 0.000 2.690 93 S HA 0.500 4.969 4.470 -0.001 0.000 0.291 93 S C 0.765 175.318 174.600 -0.078 0.000 1.138 93 S CA -0.545 57.599 58.200 -0.095 0.000 1.013 93 S CB 1.507 64.666 63.200 -0.068 0.000 1.053 93 S HN 0.835 nan 8.310 nan 0.000 0.539 94 K N 0.244 120.607 120.400 -0.062 0.000 2.116 94 K HA 0.042 4.361 4.320 -0.001 0.000 0.203 94 K C 1.687 178.263 176.600 -0.039 0.000 1.052 94 K CA 1.108 57.367 56.287 -0.047 0.000 0.952 94 K CB -0.121 32.360 32.500 -0.032 0.000 0.729 94 K HN 0.771 nan 8.250 nan 0.000 0.446 95 Q N -1.061 118.718 119.800 -0.036 0.000 2.280 95 Q HA 0.187 4.526 4.340 -0.001 0.000 0.244 95 Q C 0.467 176.449 176.000 -0.030 0.000 0.847 95 Q CA -0.042 55.744 55.803 -0.029 0.000 0.945 95 Q CB 1.590 30.314 28.738 -0.023 0.000 1.115 95 Q HN 0.263 nan 8.270 nan 0.000 0.513 96 G N 0.105 108.885 108.800 -0.034 0.000 2.671 96 G HA2 0.657 4.617 3.960 -0.001 0.000 0.275 96 G HA3 0.657 4.617 3.960 -0.001 0.000 0.275 96 G C -0.823 174.056 174.900 -0.035 0.000 1.368 96 G CA -0.601 44.480 45.100 -0.032 0.000 1.044 96 G HN 0.077 nan 8.290 nan 0.000 0.543 97 I N 0.234 120.784 120.570 -0.033 0.000 2.418 97 I HA 0.627 4.796 4.170 -0.001 0.000 0.287 97 I C 0.115 176.212 176.117 -0.034 0.000 1.008 97 I CA -0.272 61.009 61.300 -0.033 0.000 1.104 97 I CB 1.977 39.961 38.000 -0.027 0.000 1.264 97 I HN 0.877 nan 8.210 nan 0.000 0.438 98 G N 3.330 112.107 108.800 -0.039 0.000 2.380 98 G HA2 0.171 4.130 3.960 -0.001 0.000 0.250 98 G HA3 0.171 4.130 3.960 -0.001 0.000 0.250 98 G C -1.082 173.788 174.900 -0.050 0.000 1.578 98 G CA -0.829 44.248 45.100 -0.039 0.000 0.974 98 G HN 0.435 nan 8.290 nan 0.000 0.680 99 T N 1.491 116.017 114.554 -0.047 0.000 2.876 99 T HA 0.759 5.109 4.350 -0.001 0.000 0.289 99 T C 0.806 175.479 174.700 -0.045 0.000 1.014 99 T CA 0.090 62.156 62.100 -0.056 0.000 0.986 99 T CB 1.594 70.429 68.868 -0.056 0.000 1.021 99 T HN 1.594 nan 8.240 nan 0.000 0.458 100 S N 2.689 118.359 115.700 -0.049 0.000 2.589 100 S HA 0.313 4.783 4.470 -0.001 0.000 0.265 100 S C 0.371 174.959 174.600 -0.020 0.000 1.342 100 S CA -0.726 57.455 58.200 -0.031 0.000 1.005 100 S CB 0.431 63.615 63.200 -0.025 0.000 0.909 100 S HN 0.697 nan 8.310 nan 0.000 0.555 101 R N 1.166 121.660 120.500 -0.009 0.000 2.623 101 R HA 0.204 4.544 4.340 -0.001 0.000 0.271 101 R C -2.491 173.815 176.300 0.011 0.000 1.043 101 R CA -1.411 54.688 56.100 -0.002 0.000 1.083 101 R CB -0.199 30.101 30.300 -0.000 0.000 0.974 101 R HN 0.468 nan 8.270 nan 0.000 0.436 102 P HA -0.008 nan 4.420 nan 0.000 0.267 102 P C -0.823 176.510 177.300 0.055 0.000 1.205 102 P CA 0.303 63.422 63.100 0.032 0.000 0.765 102 P CB 0.448 32.161 31.700 0.021 0.000 0.828 103 I N 4.122 124.757 120.570 0.107 0.000 2.354 103 I HA 0.163 4.332 4.170 -0.001 0.000 0.292 103 I C 0.148 176.372 176.117 0.178 0.000 0.989 103 I CA -0.832 60.541 61.300 0.121 0.000 1.188 103 I CB 1.511 39.619 38.000 0.180 0.000 1.342 103 I HN 0.022 nan 8.210 nan 0.000 0.457 104 V N 7.882 127.845 119.914 0.082 0.000 2.479 104 V HA 0.066 4.186 4.120 -0.001 0.000 0.281 104 V C -0.544 175.601 176.094 0.086 0.000 1.031 104 V CA -0.003 62.371 62.300 0.124 0.000 1.038 104 V CB -0.103 31.767 31.823 0.079 0.000 0.981 104 V HN 0.401 nan 8.190 nan 0.000 0.478 105 Y N 3.576 123.970 120.300 0.158 0.000 2.341 105 Y HA 0.455 5.005 4.550 -0.001 0.000 0.338 105 Y C 0.550 176.655 175.900 0.341 0.000 0.965 105 Y CA -0.996 57.241 58.100 0.228 0.000 1.108 105 Y CB 1.555 40.119 38.460 0.173 0.000 1.180 105 Y HN 0.730 nan 8.280 nan 0.000 0.458 106 E N 2.991 123.463 120.200 0.454 0.000 2.202 106 E HA 0.486 4.835 4.350 -0.001 0.000 0.272 106 E C -0.606 176.185 176.600 0.318 0.000 0.951 106 E CA -1.245 55.329 56.400 0.290 0.000 0.813 106 E CB 1.872 31.624 29.700 0.087 0.000 1.151 106 E HN 0.523 nan 8.360 nan 0.000 0.398 107 R N 1.503 122.077 120.500 0.123 0.000 2.756 107 R HA 0.175 4.515 4.340 -0.001 0.000 0.264 107 R C -0.274 175.931 176.300 -0.158 0.000 1.026 107 R CA 0.144 56.089 56.100 -0.258 0.000 1.121 107 R CB 0.265 30.300 30.300 -0.441 0.000 0.999 107 R HN 0.643 nan 8.270 nan 0.000 0.449 108 L N 2.470 123.553 121.223 -0.235 0.000 2.459 108 L HA 0.705 5.044 4.340 -0.001 0.000 0.238 108 L C -0.412 176.356 176.870 -0.170 0.000 1.152 108 L CA -0.206 54.553 54.840 -0.135 0.000 1.091 108 L CB 0.598 42.618 42.059 -0.066 0.000 1.596 108 L HN 0.683 nan 8.230 nan 0.000 0.422 109 V N 0.000 119.843 119.914 -0.119 0.000 2.409 109 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 109 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 109 V CB 0.000 31.749 31.823 -0.123 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556