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 3df6_1_A DATA FIRST_RESID 2 DATA SEQUENCE DTHEFHKLLI KVVDLFLEDR IKEFEXKLNT TLDELEFEEL IGKPDSSNSA DATA SEQUENCE ENNGIFIDEY SYDASENAXK KLFVEYVRQP EFKYTVLSIK GVNDWVRE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.319 176.300 0.032 0.000 2.045 2 D CA 0.000 54.010 54.000 0.017 0.000 0.868 2 D CB 0.000 40.817 40.800 0.029 0.000 0.688 3 T N -1.631 112.926 114.554 0.005 0.000 2.777 3 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 3 T C 1.418 175.974 174.700 -0.241 0.000 1.040 3 T CA 1.698 63.737 62.100 -0.100 0.000 1.141 3 T CB -0.633 68.181 68.868 -0.090 0.000 0.868 3 T HN 0.533 nan 8.240 nan 0.000 0.444 4 H N 1.234 120.227 119.070 -0.129 0.000 2.353 4 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 4 H C 2.021 177.335 175.328 -0.023 0.000 1.090 4 H CA 1.270 57.281 56.048 -0.063 0.000 1.327 4 H CB 0.163 29.922 29.762 -0.006 0.000 1.383 4 H HN 0.240 nan 8.280 nan 0.000 0.508 5 E N 0.343 120.531 120.200 -0.020 0.000 2.106 5 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 5 E C 2.128 178.733 176.600 0.008 0.000 0.984 5 E CA 0.385 56.765 56.400 -0.033 0.000 0.806 5 E CB -0.632 29.094 29.700 0.044 0.000 0.750 5 E HN 0.409 nan 8.360 nan 0.000 0.458 6 F N 1.888 121.759 119.950 -0.131 0.000 2.102 6 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 6 F C 2.060 177.851 175.800 -0.015 0.000 1.105 6 F CA 1.816 59.764 58.000 -0.088 0.000 1.239 6 F CB -0.750 38.187 39.000 -0.105 0.000 0.991 6 F HN 0.141 nan 8.300 nan 0.000 0.474 7 H N -0.432 118.481 119.070 -0.262 0.000 2.387 7 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 7 H C 2.216 177.361 175.328 -0.305 0.000 1.090 7 H CA 1.114 56.937 56.048 -0.375 0.000 1.332 7 H CB -0.068 29.556 29.762 -0.231 0.000 1.386 7 H HN 0.245 nan 8.280 nan 0.000 0.516 8 K N 0.743 121.033 120.400 -0.182 0.000 2.063 8 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 8 K C 2.221 178.744 176.600 -0.129 0.000 1.048 8 K CA 1.157 57.333 56.287 -0.186 0.000 0.928 8 K CB -0.153 32.210 32.500 -0.228 0.000 0.713 8 K HN 0.197 nan 8.250 nan 0.000 0.442 9 L N 1.262 122.430 121.223 -0.093 0.000 2.046 9 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 9 L C 1.977 178.773 176.870 -0.124 0.000 1.077 9 L CA 1.253 56.054 54.840 -0.066 0.000 0.747 9 L CB -0.131 41.945 42.059 0.028 0.000 0.896 9 L HN 0.158 nan 8.230 nan 0.000 0.432 10 L N -0.482 120.624 121.223 -0.195 0.000 2.046 10 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 10 L C 2.528 179.273 176.870 -0.208 0.000 1.077 10 L CA 1.541 56.243 54.840 -0.230 0.000 0.747 10 L CB -0.598 41.264 42.059 -0.328 0.000 0.896 10 L HN 0.291 nan 8.230 nan 0.000 0.432 11 I N 0.053 120.508 120.570 -0.190 0.000 2.163 11 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 11 I C 2.690 178.721 176.117 -0.143 0.000 1.085 11 I CA 1.293 62.494 61.300 -0.164 0.000 1.347 11 I CB -0.241 37.673 38.000 -0.143 0.000 1.044 11 I HN 0.178 nan 8.210 nan 0.000 0.408 12 K N 0.914 121.234 120.400 -0.132 0.000 2.147 12 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 12 K C 1.841 178.354 176.600 -0.144 0.000 1.049 12 K CA 1.264 57.481 56.287 -0.117 0.000 0.936 12 K CB -0.431 32.014 32.500 -0.092 0.000 0.722 12 K HN 0.111 nan 8.250 nan 0.000 0.446 13 V N -0.042 119.753 119.914 -0.198 0.000 2.287 13 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 13 V C 2.240 178.130 176.094 -0.340 0.000 1.053 13 V CA 1.849 63.956 62.300 -0.321 0.000 1.027 13 V CB -0.388 31.157 31.823 -0.463 0.000 0.646 13 V HN 0.144 nan 8.190 nan 0.000 0.447 14 V N 0.364 120.128 119.914 -0.251 0.000 2.332 14 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 14 V C 2.415 178.494 176.094 -0.025 0.000 1.055 14 V CA 2.397 64.667 62.300 -0.050 0.000 1.038 14 V CB -0.751 31.054 31.823 -0.030 0.000 0.651 14 V HN 0.629 nan 8.190 nan 0.000 0.450 15 D N 0.149 120.492 120.400 -0.096 0.000 2.104 15 D HA -0.172 4.467 4.640 -0.000 0.000 0.194 15 D C 2.035 178.276 176.300 -0.097 0.000 0.994 15 D CA 1.602 55.539 54.000 -0.104 0.000 0.830 15 D CB -0.223 40.520 40.800 -0.096 0.000 0.959 15 D HN 0.399 nan 8.370 nan 0.000 0.452 16 L N -0.490 120.685 121.223 -0.081 0.000 2.093 16 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 16 L C 2.397 179.254 176.870 -0.022 0.000 1.085 16 L CA 0.687 55.490 54.840 -0.061 0.000 0.755 16 L CB -0.481 41.539 42.059 -0.065 0.000 0.904 16 L HN 0.063 nan 8.230 nan 0.000 0.435 17 F N 0.884 120.762 119.950 -0.121 0.000 2.102 17 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 17 F C 2.101 177.865 175.800 -0.060 0.000 1.105 17 F CA 1.567 59.551 58.000 -0.027 0.000 1.239 17 F CB -0.313 38.766 39.000 0.132 0.000 0.991 17 F HN -0.129 nan 8.300 nan 0.000 0.474 18 L N 0.125 121.050 121.223 -0.495 0.000 2.131 18 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 18 L C 2.206 178.851 176.870 -0.375 0.000 1.092 18 L CA 1.480 55.963 54.840 -0.595 0.000 0.759 18 L CB -0.863 40.912 42.059 -0.473 0.000 0.903 18 L HN 0.207 nan 8.230 nan 0.000 0.435 19 E N -0.346 119.711 120.200 -0.239 0.000 2.418 19 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 19 E C 0.276 176.791 176.600 -0.141 0.000 1.026 19 E CA 0.533 56.840 56.400 -0.155 0.000 0.862 19 E CB 0.043 29.682 29.700 -0.101 0.000 0.799 19 E HN 0.329 nan 8.360 nan 0.000 0.518 20 D N -0.763 119.526 120.400 -0.184 0.000 3.090 20 D HA -0.212 4.428 4.640 -0.000 0.000 0.215 20 D C 0.855 177.138 176.300 -0.028 0.000 1.140 20 D CA 0.804 54.736 54.000 -0.113 0.000 0.937 20 D CB -0.697 40.045 40.800 -0.097 0.000 1.108 20 D HN 0.169 nan 8.370 nan 0.000 0.420 21 R N -0.156 120.330 120.500 -0.023 0.000 2.075 21 R HA 0.154 4.494 4.340 -0.000 0.000 0.226 21 R C 0.883 177.207 176.300 0.041 0.000 1.114 21 R CA 0.774 56.876 56.100 0.003 0.000 0.972 21 R CB 0.204 30.496 30.300 -0.012 0.000 0.869 21 R HN 0.315 nan 8.270 nan 0.000 0.437 22 I N 2.454 123.067 120.570 0.072 0.000 2.312 22 I HA 0.032 4.202 4.170 -0.000 0.000 0.291 22 I C 0.873 177.148 176.117 0.263 0.000 1.031 22 I CA -0.377 61.016 61.300 0.154 0.000 1.293 22 I CB 1.485 39.568 38.000 0.139 0.000 1.403 22 I HN -0.062 nan 8.210 nan 0.000 0.484 23 K N 5.501 126.036 120.400 0.224 0.000 2.025 23 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 23 K C 0.401 177.241 176.600 0.401 0.000 1.049 23 K CA 1.253 57.679 56.287 0.232 0.000 0.933 23 K CB -0.127 32.474 32.500 0.169 0.000 0.714 23 K HN 0.789 nan 8.250 nan 0.000 0.438 24 E N -0.990 119.431 120.200 0.369 0.000 2.423 24 E HA 0.522 4.872 4.350 -0.000 0.000 0.280 24 E C -0.867 175.870 176.600 0.228 0.000 1.030 24 E CA -1.061 55.508 56.400 0.282 0.000 0.812 24 E CB 1.621 31.416 29.700 0.159 0.000 1.313 24 E HN -0.032 nan 8.360 nan 0.000 0.456 25 F N -1.321 118.547 119.950 -0.137 0.000 2.741 25 F HA 0.709 5.236 4.527 -0.000 0.000 0.311 25 F C -1.497 174.229 175.800 -0.124 0.000 1.149 25 F CA -0.722 57.214 58.000 -0.106 0.000 0.930 25 F CB 1.581 40.520 39.000 -0.101 0.000 1.312 25 F HN 0.535 nan 8.300 nan 0.000 0.450 29 L N 2.118 123.423 121.223 0.136 0.000 2.469 29 L HA 0.538 4.878 4.340 -0.000 0.000 0.256 29 L C -1.070 175.899 176.870 0.165 0.000 1.006 29 L CA -1.122 53.826 54.840 0.180 0.000 0.832 29 L CB 2.287 44.463 42.059 0.195 0.000 1.421 29 L HN 0.608 nan 8.230 nan 0.000 0.410 30 N N 0.544 119.358 118.700 0.190 0.000 2.675 30 N HA 0.379 5.119 4.740 -0.000 0.000 0.254 30 N C -1.660 173.980 175.510 0.216 0.000 1.224 30 N CA 0.024 53.177 53.050 0.172 0.000 0.777 30 N CB 1.647 40.211 38.487 0.129 0.000 1.256 30 N HN 0.659 nan 8.380 nan 0.000 0.531 31 T N 0.738 115.430 114.554 0.231 0.000 2.923 31 T HA 0.476 4.826 4.350 -0.000 0.000 0.311 31 T C -1.261 173.557 174.700 0.195 0.000 1.183 31 T CA -0.192 62.081 62.100 0.287 0.000 1.020 31 T CB 0.946 70.102 68.868 0.480 0.000 1.165 31 T HN 0.197 nan 8.240 nan 0.000 0.482 32 T N 5.055 119.739 114.554 0.216 0.000 2.743 32 T HA 0.518 4.868 4.350 -0.000 0.000 0.292 32 T C -0.047 174.710 174.700 0.095 0.000 0.972 32 T CA -0.482 61.715 62.100 0.161 0.000 0.967 32 T CB 0.127 69.089 68.868 0.156 0.000 0.926 32 T HN 0.392 nan 8.240 nan 0.000 0.459 33 L N 3.829 125.069 121.223 0.028 0.000 2.334 33 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 33 L C 0.754 177.745 176.870 0.201 0.000 1.075 33 L CA -1.112 53.716 54.840 -0.019 0.000 0.804 33 L CB 0.768 42.809 42.059 -0.031 0.000 1.174 33 L HN 0.662 nan 8.230 nan 0.000 0.438 34 D N 0.341 120.851 120.400 0.184 0.000 2.433 34 D HA -0.022 4.618 4.640 -0.000 0.000 0.255 34 D C 0.778 177.245 176.300 0.278 0.000 1.226 34 D CA -0.500 53.627 54.000 0.211 0.000 1.015 34 D CB 0.677 41.576 40.800 0.164 0.000 1.091 34 D HN 0.647 nan 8.370 nan 0.000 0.527 35 E N -0.688 119.675 120.200 0.271 0.000 2.077 35 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 35 E C 2.005 178.683 176.600 0.129 0.000 0.989 35 E CA 0.858 57.407 56.400 0.248 0.000 0.800 35 E CB -0.104 29.704 29.700 0.179 0.000 0.746 35 E HN 0.532 nan 8.360 nan 0.000 0.452 36 L N 0.511 121.798 121.223 0.107 0.000 2.046 36 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 36 L C 2.480 179.384 176.870 0.056 0.000 1.077 36 L CA 1.420 56.300 54.840 0.066 0.000 0.747 36 L CB -0.362 41.737 42.059 0.067 0.000 0.896 36 L HN 0.202 nan 8.230 nan 0.000 0.432 37 E N -0.465 119.780 120.200 0.076 0.000 2.072 37 E HA -0.230 4.120 4.350 -0.000 0.000 0.191 37 E C 2.057 178.639 176.600 -0.029 0.000 0.985 37 E CA 1.187 57.597 56.400 0.018 0.000 0.801 37 E CB -0.120 29.589 29.700 0.014 0.000 0.750 37 E HN 0.352 nan 8.360 nan 0.000 0.452 38 F N 1.941 121.811 119.950 -0.133 0.000 2.134 38 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 38 F C 2.138 177.792 175.800 -0.243 0.000 1.097 38 F CA 1.405 59.262 58.000 -0.238 0.000 1.264 38 F CB 0.207 38.977 39.000 -0.382 0.000 1.001 38 F HN -0.044 nan 8.300 nan 0.000 0.479 39 E N -0.149 120.099 120.200 0.080 0.000 2.058 39 E HA -0.304 4.046 4.350 -0.000 0.000 0.194 39 E C 2.083 178.645 176.600 -0.063 0.000 0.997 39 E CA 1.590 57.983 56.400 -0.011 0.000 0.801 39 E CB -0.299 29.387 29.700 -0.023 0.000 0.746 39 E HN 0.538 nan 8.360 nan 0.000 0.450 40 E N 0.741 120.906 120.200 -0.059 0.000 2.106 40 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 40 E C 2.181 178.709 176.600 -0.120 0.000 0.984 40 E CA 0.505 56.860 56.400 -0.075 0.000 0.806 40 E CB -0.011 29.657 29.700 -0.054 0.000 0.750 40 E HN 0.117 nan 8.360 nan 0.000 0.458 41 L N 0.697 121.814 121.223 -0.178 0.000 2.043 41 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 41 L C 2.079 178.817 176.870 -0.218 0.000 1.075 41 L CA 1.718 56.416 54.840 -0.237 0.000 0.752 41 L CB -0.168 41.658 42.059 -0.387 0.000 0.891 41 L HN 0.227 nan 8.230 nan 0.000 0.432 42 I N -1.016 119.399 120.570 -0.257 0.000 3.030 42 I HA 0.116 4.286 4.170 -0.000 0.000 0.270 42 I C 1.734 177.788 176.117 -0.105 0.000 1.211 42 I CA 0.619 61.747 61.300 -0.287 0.000 1.479 42 I CB -0.557 37.084 38.000 -0.598 0.000 1.105 42 I HN 0.542 nan 8.210 nan 0.000 0.447 43 G N 1.345 110.090 108.800 -0.092 0.000 2.591 43 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.298 43 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.298 43 G C 0.211 175.110 174.900 -0.002 0.000 1.195 43 G CA 0.013 45.098 45.100 -0.025 0.000 0.989 43 G HN 0.198 nan 8.290 nan 0.000 0.551 44 K N 2.324 122.770 120.400 0.077 0.000 2.606 44 K HA 0.389 4.709 4.320 -0.000 0.000 0.196 44 K C -2.351 174.263 176.600 0.022 0.000 1.048 44 K CA -1.332 54.973 56.287 0.030 0.000 1.017 44 K CB 1.740 34.249 32.500 0.015 0.000 1.413 44 K HN 0.441 nan 8.250 nan 0.000 0.568 45 P HA 0.209 nan 4.420 nan 0.000 0.274 45 P C 0.002 177.150 177.300 -0.253 0.000 1.237 45 P CA -0.206 62.579 63.100 -0.525 0.000 0.793 45 P CB 1.188 32.521 31.700 -0.611 0.000 0.977 46 D N -0.999 119.247 120.400 -0.257 0.000 2.271 46 D HA 0.007 4.646 4.640 -0.000 0.000 0.206 46 D C 0.674 176.906 176.300 -0.113 0.000 0.967 46 D CA 1.065 54.987 54.000 -0.130 0.000 0.867 46 D CB 0.194 40.939 40.800 -0.092 0.000 0.960 46 D HN 0.502 nan 8.370 nan 0.000 0.509 47 S N -1.150 114.462 115.700 -0.146 0.000 2.596 47 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 47 S C -0.831 173.703 174.600 -0.111 0.000 1.155 47 S CA -0.822 57.316 58.200 -0.103 0.000 0.827 47 S CB 2.301 65.450 63.200 -0.086 0.000 1.130 47 S HN -0.002 nan 8.310 nan 0.000 0.467 48 S N 0.994 116.637 115.700 -0.095 0.000 2.546 48 S HA 0.747 5.217 4.470 -0.000 0.000 0.274 48 S C -1.562 172.927 174.600 -0.184 0.000 1.121 48 S CA -0.905 57.189 58.200 -0.178 0.000 0.887 48 S CB 1.378 64.539 63.200 -0.064 0.000 1.094 48 S HN 0.714 nan 8.310 nan 0.000 0.474 49 N N 0.573 119.114 118.700 -0.265 0.000 2.265 49 N HA 0.683 5.423 4.740 -0.000 0.000 0.300 49 N C -1.567 173.847 175.510 -0.160 0.000 1.148 49 N CA -0.526 52.429 53.050 -0.159 0.000 0.772 49 N CB 2.133 40.550 38.487 -0.116 0.000 1.434 49 N HN 0.683 nan 8.380 nan 0.000 0.481 50 S N -0.005 115.666 115.700 -0.047 0.000 2.619 50 S HA 0.816 5.286 4.470 -0.000 0.000 0.280 50 S C -1.454 173.196 174.600 0.084 0.000 1.150 50 S CA -0.522 57.702 58.200 0.041 0.000 0.978 50 S CB 0.855 64.110 63.200 0.092 0.000 1.041 50 S HN 0.681 nan 8.310 nan 0.000 0.485 51 A N 3.087 125.964 122.820 0.095 0.000 2.423 51 A HA 0.904 5.224 4.320 -0.000 0.000 0.304 51 A C -0.945 176.615 177.584 -0.040 0.000 1.104 51 A CA -0.572 51.486 52.037 0.035 0.000 0.757 51 A CB 1.716 20.721 19.000 0.009 0.000 1.313 51 A HN 0.684 nan 8.150 nan 0.000 0.423 52 E N 1.304 121.393 120.200 -0.185 0.000 2.272 52 E HA 0.363 4.713 4.350 -0.000 0.000 0.269 52 E C -1.781 174.634 176.600 -0.308 0.000 0.877 52 E CA -0.554 55.551 56.400 -0.493 0.000 0.755 52 E CB 1.534 30.773 29.700 -0.767 0.000 1.192 52 E HN 0.667 nan 8.360 nan 0.000 0.422 53 N N 3.713 122.232 118.700 -0.302 0.000 2.519 53 N HA 0.184 4.924 4.740 -0.000 0.000 0.286 53 N C -0.958 174.444 175.510 -0.180 0.000 1.079 53 N CA -0.435 52.503 53.050 -0.187 0.000 0.878 53 N CB 1.156 39.570 38.487 -0.123 0.000 1.375 53 N HN 0.521 nan 8.380 nan 0.000 0.514 54 N N 1.417 120.026 118.700 -0.150 0.000 2.735 54 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 54 N C 0.909 176.346 175.510 -0.122 0.000 1.083 54 N CA 1.480 54.463 53.050 -0.111 0.000 0.703 54 N CB -1.171 37.272 38.487 -0.075 0.000 1.005 54 N HN 1.032 nan 8.380 nan 0.000 0.550 55 G N -1.632 107.051 108.800 -0.194 0.000 2.175 55 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 55 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 55 G C -0.109 174.679 174.900 -0.186 0.000 0.982 55 G CA 0.325 45.325 45.100 -0.166 0.000 0.641 55 G HN 0.402 nan 8.290 nan 0.000 0.527 56 I N 0.911 121.330 120.570 -0.251 0.000 2.354 56 I HA 0.576 4.746 4.170 -0.000 0.000 0.292 56 I C -0.113 175.784 176.117 -0.368 0.000 0.989 56 I CA -1.298 59.888 61.300 -0.188 0.000 1.188 56 I CB 0.782 38.726 38.000 -0.093 0.000 1.342 56 I HN -0.058 nan 8.210 nan 0.000 0.457 57 F N 6.011 125.750 119.950 -0.350 0.000 2.399 57 F HA 0.532 5.059 4.527 -0.000 0.000 0.334 57 F C 0.478 176.044 175.800 -0.389 0.000 1.097 57 F CA -0.445 57.266 58.000 -0.482 0.000 1.076 57 F CB 1.479 39.872 39.000 -1.012 0.000 1.162 57 F HN 0.204 nan 8.300 nan 0.000 0.495 58 I N 3.164 123.753 120.570 0.032 0.000 2.410 58 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 58 I C -1.175 175.059 176.117 0.196 0.000 1.009 58 I CA -0.744 60.644 61.300 0.146 0.000 1.111 58 I CB 1.391 39.470 38.000 0.131 0.000 1.262 58 I HN 0.420 nan 8.210 nan 0.000 0.443 59 D N 5.495 126.065 120.400 0.282 0.000 2.175 59 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 59 D C -0.372 175.786 176.300 -0.236 0.000 1.047 59 D CA -0.190 53.812 54.000 0.003 0.000 0.883 59 D CB 1.847 42.640 40.800 -0.012 0.000 1.180 59 D HN 0.478 nan 8.370 nan 0.000 0.438 60 E N 2.016 121.925 120.200 -0.484 0.000 2.165 60 E HA 0.264 4.614 4.350 -0.000 0.000 0.266 60 E C -1.267 174.895 176.600 -0.730 0.000 0.889 60 E CA -0.673 55.339 56.400 -0.647 0.000 0.756 60 E CB 0.637 30.030 29.700 -0.513 0.000 1.131 60 E HN 0.300 nan 8.360 nan 0.000 0.411 61 Y N 1.556 121.689 120.300 -0.278 0.000 2.377 61 Y HA 0.366 4.916 4.550 -0.000 0.000 0.339 61 Y C 0.023 175.721 175.900 -0.336 0.000 1.011 61 Y CA -0.738 57.193 58.100 -0.282 0.000 1.093 61 Y CB 2.296 40.640 38.460 -0.192 0.000 1.201 61 Y HN 0.312 nan 8.280 nan 0.000 0.455 62 S N 2.673 118.186 115.700 -0.310 0.000 2.472 62 S HA 0.580 5.050 4.470 -0.000 0.000 0.303 62 S C -1.569 172.771 174.600 -0.433 0.000 1.099 62 S CA -0.839 57.221 58.200 -0.233 0.000 1.077 62 S CB 0.414 63.528 63.200 -0.144 0.000 1.031 62 S HN 0.473 nan 8.310 nan 0.000 0.487 63 Y N 0.886 121.170 120.300 -0.027 0.000 2.363 63 Y HA 0.296 4.846 4.550 -0.000 0.000 0.325 63 Y C -0.285 175.570 175.900 -0.076 0.000 0.984 63 Y CA -1.183 56.889 58.100 -0.047 0.000 1.248 63 Y CB 0.861 39.285 38.460 -0.060 0.000 1.116 63 Y HN 0.480 nan 8.280 nan 0.000 0.470 64 D N 1.935 122.356 120.400 0.035 0.000 2.390 64 D HA 0.272 4.912 4.640 -0.000 0.000 0.249 64 D C 0.566 176.860 176.300 -0.010 0.000 1.144 64 D CA 0.186 54.183 54.000 -0.005 0.000 0.880 64 D CB 2.105 42.896 40.800 -0.014 0.000 1.182 64 D HN 0.731 nan 8.370 nan 0.000 0.451 65 A N 2.331 125.127 122.820 -0.040 0.000 1.938 65 A HA 0.161 4.481 4.320 -0.000 0.000 0.207 65 A C 0.992 178.563 177.584 -0.023 0.000 1.292 65 A CA 0.742 52.751 52.037 -0.046 0.000 0.700 65 A CB 0.085 19.035 19.000 -0.083 0.000 0.947 65 A HN 0.554 nan 8.150 nan 0.000 0.476 66 S N -2.052 113.638 115.700 -0.016 0.000 2.851 66 S HA 0.378 4.848 4.470 -0.000 0.000 0.313 66 S C 0.742 175.352 174.600 0.015 0.000 1.163 66 S CA 0.289 58.495 58.200 0.009 0.000 0.850 66 S CB 0.870 64.089 63.200 0.032 0.000 1.245 66 S HN 0.223 nan 8.310 nan 0.000 0.558 67 E N 0.940 121.158 120.200 0.029 0.000 2.171 67 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 67 E C 1.017 177.648 176.600 0.052 0.000 0.997 67 E CA 1.986 58.406 56.400 0.034 0.000 0.810 67 E CB -0.298 29.424 29.700 0.036 0.000 0.738 67 E HN 0.632 nan 8.360 nan 0.000 0.467 68 N N -0.731 118.017 118.700 0.080 0.000 2.382 68 N HA 0.144 4.884 4.740 -0.000 0.000 0.200 68 N C -0.069 175.521 175.510 0.134 0.000 1.122 68 N CA 0.616 53.750 53.050 0.140 0.000 0.870 68 N CB 0.710 39.318 38.487 0.201 0.000 1.176 68 N HN 0.186 nan 8.380 nan 0.000 0.474 72 K N 1.708 122.296 120.400 0.313 0.000 2.345 72 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 72 K C -1.019 175.724 176.600 0.238 0.000 0.934 72 K CA -0.991 55.416 56.287 0.201 0.000 0.801 72 K CB 1.877 34.379 32.500 0.003 0.000 1.137 72 K HN 0.322 nan 8.250 nan 0.000 0.424 73 L N 3.694 125.042 121.223 0.209 0.000 2.333 73 L HA 0.535 4.875 4.340 -0.000 0.000 0.280 73 L C -1.637 175.205 176.870 -0.046 0.000 1.004 73 L CA -0.241 54.702 54.840 0.171 0.000 0.820 73 L CB 0.672 42.970 42.059 0.399 0.000 1.247 73 L HN 0.452 nan 8.230 nan 0.000 0.416 74 F N 4.561 124.545 119.950 0.057 0.000 2.458 74 F HA 0.651 5.178 4.527 -0.000 0.000 0.336 74 F C -0.274 175.583 175.800 0.095 0.000 1.114 74 F CA -0.743 57.294 58.000 0.061 0.000 0.987 74 F CB 1.970 40.960 39.000 -0.017 0.000 1.130 74 F HN 0.075 nan 8.300 nan 0.000 0.458 75 V N 2.719 122.842 119.914 0.349 0.000 2.483 75 V HA 0.323 4.443 4.120 -0.000 0.000 0.297 75 V C -0.501 175.877 176.094 0.474 0.000 1.027 75 V CA -0.931 61.574 62.300 0.341 0.000 0.855 75 V CB 1.603 33.596 31.823 0.283 0.000 0.995 75 V HN 0.754 nan 8.190 nan 0.000 0.424 76 E N 4.960 125.380 120.200 0.366 0.000 2.175 76 E HA 0.673 5.023 4.350 -0.000 0.000 0.278 76 E C -1.636 175.208 176.600 0.408 0.000 0.969 76 E CA -0.475 56.107 56.400 0.303 0.000 0.796 76 E CB 1.638 31.434 29.700 0.161 0.000 1.104 76 E HN 0.732 nan 8.360 nan 0.000 0.395 77 Y N -0.061 120.408 120.300 0.281 0.000 2.656 77 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 77 Y C -1.878 174.222 175.900 0.333 0.000 1.179 77 Y CA -1.243 57.044 58.100 0.312 0.000 1.050 77 Y CB 0.925 39.639 38.460 0.423 0.000 1.308 77 Y HN 0.094 nan 8.280 nan 0.000 0.456 78 V N 2.859 123.021 119.914 0.413 0.000 2.409 78 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 78 V C -0.144 176.181 176.094 0.386 0.000 1.020 78 V CA -1.016 61.479 62.300 0.326 0.000 0.848 78 V CB 1.366 33.310 31.823 0.202 0.000 0.990 78 V HN 0.758 nan 8.190 nan 0.000 0.430 79 R N 3.552 124.272 120.500 0.367 0.000 2.537 79 R HA 0.325 4.665 4.340 -0.000 0.000 0.280 79 R C -0.439 175.879 176.300 0.030 0.000 1.058 79 R CA -0.233 55.966 56.100 0.165 0.000 1.057 79 R CB 0.460 30.825 30.300 0.108 0.000 0.973 79 R HN 0.593 nan 8.270 nan 0.000 0.438 80 Q N 2.133 121.855 119.800 -0.131 0.000 2.399 80 Q HA 0.433 4.773 4.340 -0.000 0.000 0.276 80 Q C -2.278 173.620 176.000 -0.170 0.000 1.098 80 Q CA -2.342 53.399 55.803 -0.104 0.000 0.827 80 Q CB 1.439 30.130 28.738 -0.077 0.000 1.386 80 Q HN 0.368 nan 8.270 nan 0.000 0.443 81 P HA -0.005 nan 4.420 nan 0.000 0.270 81 P C -0.724 176.430 177.300 -0.244 0.000 1.227 81 P CA 0.297 63.286 63.100 -0.184 0.000 0.788 81 P CB 0.340 31.961 31.700 -0.130 0.000 0.926 82 E N -0.534 119.441 120.200 -0.375 0.000 2.694 82 E HA -0.213 4.137 4.350 -0.000 0.000 0.272 82 E C -0.700 175.705 176.600 -0.325 0.000 1.040 82 E CA 0.035 56.186 56.400 -0.415 0.000 0.809 82 E CB -2.121 27.460 29.700 -0.198 0.000 1.389 82 E HN 0.384 nan 8.360 nan 0.000 0.413 83 F N -1.654 118.182 119.950 -0.190 0.000 3.027 83 F HA -0.287 4.239 4.527 -0.000 0.000 0.276 83 F C 0.589 176.128 175.800 -0.435 0.000 0.967 83 F CA 1.536 59.370 58.000 -0.278 0.000 0.929 83 F CB -1.662 37.295 39.000 -0.072 0.000 0.873 83 F HN 0.050 nan 8.300 nan 0.000 0.787 84 K N -0.578 119.534 120.400 -0.480 0.000 2.281 84 K HA 0.782 5.102 4.320 -0.000 0.000 0.242 84 K C -1.087 175.085 176.600 -0.713 0.000 0.971 84 K CA -0.951 55.111 56.287 -0.375 0.000 0.834 84 K CB 2.260 34.694 32.500 -0.110 0.000 1.181 84 K HN 0.054 nan 8.250 nan 0.000 0.435 85 Y N -0.235 120.113 120.300 0.081 0.000 2.332 85 Y HA 0.173 4.723 4.550 -0.000 0.000 0.325 85 Y C -0.433 175.586 175.900 0.198 0.000 1.054 85 Y CA -0.948 57.230 58.100 0.130 0.000 1.119 85 Y CB 2.043 40.511 38.460 0.013 0.000 1.168 85 Y HN 0.396 nan 8.280 nan 0.000 0.439 86 T N 3.989 118.735 114.554 0.320 0.000 2.738 86 T HA 0.255 4.605 4.350 -0.000 0.000 0.294 86 T C 0.125 175.027 174.700 0.336 0.000 0.914 86 T CA -0.288 61.973 62.100 0.268 0.000 1.052 86 T CB -0.143 68.845 68.868 0.200 0.000 0.897 86 T HN 0.286 nan 8.240 nan 0.000 0.522 87 V N 6.206 126.287 119.914 0.278 0.000 2.488 87 V HA 0.195 4.315 4.120 -0.000 0.000 0.277 87 V C 1.137 177.353 176.094 0.204 0.000 1.046 87 V CA -0.053 62.403 62.300 0.261 0.000 0.986 87 V CB 0.973 32.860 31.823 0.106 0.000 0.989 87 V HN 0.857 nan 8.190 nan 0.000 0.475 88 L N 3.595 124.944 121.223 0.210 0.000 2.425 88 L HA 0.258 4.598 4.340 -0.000 0.000 0.215 88 L C 0.791 177.739 176.870 0.129 0.000 1.065 88 L CA 0.446 55.380 54.840 0.156 0.000 0.842 88 L CB 0.473 42.615 42.059 0.138 0.000 1.033 88 L HN 0.798 nan 8.230 nan 0.000 0.474 89 S N -0.553 115.228 115.700 0.135 0.000 2.550 89 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 89 S C -1.010 173.655 174.600 0.108 0.000 1.145 89 S CA -0.739 57.524 58.200 0.104 0.000 0.852 89 S CB 2.232 65.470 63.200 0.063 0.000 1.119 89 S HN 0.029 nan 8.310 nan 0.000 0.465 90 I N 1.176 121.799 120.570 0.089 0.000 2.533 90 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 90 I C -0.834 175.213 176.117 -0.117 0.000 1.056 90 I CA -0.611 60.735 61.300 0.076 0.000 1.057 90 I CB 2.312 40.417 38.000 0.174 0.000 1.240 90 I HN 0.598 nan 8.210 nan 0.000 0.423 91 K N 4.046 124.281 120.400 -0.275 0.000 2.482 91 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 91 K C -0.549 175.590 176.600 -0.768 0.000 0.936 91 K CA -0.679 55.236 56.287 -0.620 0.000 0.791 91 K CB 2.658 34.983 32.500 -0.291 0.000 1.213 91 K HN 0.775 nan 8.250 nan 0.000 0.428 92 G N 1.517 109.391 108.800 -1.544 0.000 2.417 92 G HA2 0.572 4.532 3.960 -0.000 0.000 0.320 92 G HA3 0.572 4.532 3.960 -0.000 0.000 0.320 92 G C -0.606 173.833 174.900 -0.769 0.000 1.204 92 G CA -0.541 43.628 45.100 -1.552 0.000 0.923 92 G HN 0.378 nan 8.290 nan 0.000 0.466 93 V N 0.132 119.992 119.914 -0.090 0.000 3.102 93 V HA 0.685 4.805 4.120 -0.000 0.000 0.312 93 V C -0.554 175.700 176.094 0.266 0.000 1.135 93 V CA -1.714 60.667 62.300 0.136 0.000 1.022 93 V CB 1.976 33.879 31.823 0.133 0.000 1.056 93 V HN 0.615 nan 8.190 nan 0.000 0.436 94 N N 1.626 120.397 118.700 0.119 0.000 2.430 94 N HA 0.654 5.394 4.740 -0.000 0.000 0.292 94 N C -1.291 174.011 175.510 -0.348 0.000 1.051 94 N CA -0.540 52.391 53.050 -0.199 0.000 0.917 94 N CB 1.458 39.752 38.487 -0.321 0.000 1.164 94 N HN 0.896 nan 8.380 nan 0.000 0.484 95 D N 0.217 120.287 120.400 -0.551 0.000 2.547 95 D HA 0.452 5.092 4.640 -0.000 0.000 0.231 95 D C -1.335 174.676 176.300 -0.481 0.000 1.099 95 D CA -0.382 53.460 54.000 -0.263 0.000 0.901 95 D CB 1.600 42.384 40.800 -0.026 0.000 1.478 95 D HN 0.362 nan 8.370 nan 0.000 0.471 96 W N 2.023 123.358 121.300 0.058 0.000 2.936 96 W HA 0.248 4.908 4.660 0.000 0.000 0.338 96 W C 0.888 177.429 176.519 0.036 0.000 1.121 96 W CA -0.764 56.606 57.345 0.042 0.000 1.209 96 W CB 1.696 31.178 29.460 0.036 0.000 1.420 96 W HN 0.110 nan 8.180 nan 0.000 0.516 97 V N 1.996 122.048 119.914 0.231 0.000 2.270 97 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 97 V C 1.212 177.388 176.094 0.137 0.000 1.043 97 V CA 1.569 63.954 62.300 0.142 0.000 1.014 97 V CB -0.573 31.309 31.823 0.099 0.000 0.645 97 V HN 0.362 nan 8.190 nan 0.000 0.447 98 R N 0.399 120.987 120.500 0.147 0.000 2.459 98 R HA 0.332 4.672 4.340 -0.000 0.000 0.281 98 R C 0.196 176.546 176.300 0.083 0.000 1.050 98 R CA -0.357 55.799 56.100 0.093 0.000 1.055 98 R CB 0.975 31.313 30.300 0.065 0.000 1.045 98 R HN 0.481 nan 8.270 nan 0.000 0.495 99 E N 0.000 120.228 120.200 0.047 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.412 56.400 0.021 0.000 0.976 99 E CB 0.000 29.710 29.700 0.017 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440