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 2ap6_1_G DATA FIRST_RESID 2 DATA SEQUENCE FYEIRTYRLK NGAIPAYLKV VEDEGIEIQK SHLGELVGYF FSEIGPINEI DATA SEQUENCE VHIWAFSSLD DRAERRARLX ADPRWLSFLP KIRDLIEVAE NKIXKPARFS DATA SEQUENCE PL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.688 175.800 -0.187 0.000 0.967 2 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 2 F CB 0.000 39.054 39.000 0.091 0.000 1.145 3 Y N 1.396 121.858 120.300 0.271 0.000 2.328 3 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 3 Y C -0.230 175.803 175.900 0.222 0.000 0.960 3 Y CA -0.950 57.264 58.100 0.190 0.000 1.134 3 Y CB 1.950 40.458 38.460 0.081 0.000 1.166 3 Y HN 0.493 nan 8.280 nan 0.000 0.464 4 E N 4.627 125.041 120.200 0.357 0.000 2.156 4 E HA 0.533 4.883 4.350 0.001 0.000 0.279 4 E C -1.367 175.360 176.600 0.211 0.000 0.965 4 E CA -0.429 56.151 56.400 0.300 0.000 0.789 4 E CB 0.781 30.712 29.700 0.385 0.000 1.098 4 E HN 0.651 nan 8.360 nan 0.000 0.397 5 I N 5.175 125.818 120.570 0.121 0.000 2.355 5 I HA 0.372 4.543 4.170 0.001 0.000 0.288 5 I C -0.096 175.992 176.117 -0.049 0.000 0.999 5 I CA -0.728 60.588 61.300 0.028 0.000 1.163 5 I CB 1.401 39.427 38.000 0.043 0.000 1.316 5 I HN 0.410 nan 8.210 nan 0.000 0.454 6 R N 4.201 124.565 120.500 -0.226 0.000 2.393 6 R HA 0.608 4.948 4.340 0.001 0.000 0.310 6 R C -0.864 175.219 176.300 -0.361 0.000 0.968 6 R CA -0.594 55.326 56.100 -0.300 0.000 0.867 6 R CB 2.055 32.049 30.300 -0.509 0.000 1.124 6 R HN 0.448 nan 8.270 nan 0.000 0.450 7 T N 3.430 117.879 114.554 -0.175 0.000 2.809 7 T HA 0.440 4.790 4.350 0.001 0.000 0.284 7 T C -1.195 173.559 174.700 0.090 0.000 0.992 7 T CA -0.582 61.459 62.100 -0.100 0.000 0.957 7 T CB 0.525 69.397 68.868 0.006 0.000 0.942 7 T HN 0.257 nan 8.240 nan 0.000 0.439 8 Y N 1.162 121.514 120.300 0.087 0.000 2.485 8 Y HA 0.633 5.183 4.550 0.000 0.000 0.345 8 Y C 0.388 176.298 175.900 0.017 0.000 0.998 8 Y CA -1.931 56.202 58.100 0.054 0.000 1.059 8 Y CB 1.308 39.794 38.460 0.044 0.000 1.234 8 Y HN 0.427 nan 8.280 nan 0.000 0.461 9 R N 3.268 123.877 120.500 0.183 0.000 2.310 9 R HA 0.613 4.953 4.340 0.001 0.000 0.324 9 R C -1.389 174.945 176.300 0.058 0.000 0.955 9 R CA -0.337 55.820 56.100 0.094 0.000 0.830 9 R CB 0.538 30.881 30.300 0.072 0.000 1.154 9 R HN 0.796 nan 8.270 nan 0.000 0.458 10 L N 2.427 123.667 121.223 0.027 0.000 2.431 10 L HA 0.396 4.736 4.340 0.001 0.000 0.260 10 L C 0.663 177.541 176.870 0.013 0.000 1.098 10 L CA -0.947 53.893 54.840 -0.001 0.000 0.800 10 L CB 0.542 42.575 42.059 -0.044 0.000 1.210 10 L HN 0.436 nan 8.230 nan 0.000 0.465 11 K N 1.939 122.347 120.400 0.012 0.000 2.436 11 K HA -0.064 4.257 4.320 0.001 0.000 0.275 11 K C -0.282 176.329 176.600 0.020 0.000 0.999 11 K CA -0.021 56.275 56.287 0.015 0.000 0.980 11 K CB 0.392 32.900 32.500 0.013 0.000 0.919 11 K HN 0.562 nan 8.250 nan 0.000 0.484 12 N N 1.991 120.703 118.700 0.020 0.000 2.374 12 N HA -0.032 4.709 4.740 0.001 0.000 0.269 12 N C 0.621 176.146 175.510 0.024 0.000 1.310 12 N CA 1.730 54.794 53.050 0.024 0.000 0.877 12 N CB -0.069 38.431 38.487 0.021 0.000 1.096 12 N HN 0.746 nan 8.380 nan 0.000 0.484 13 G N 1.876 110.693 108.800 0.029 0.000 2.175 13 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 13 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 13 G C 0.705 175.622 174.900 0.029 0.000 0.982 13 G CA 0.322 45.438 45.100 0.027 0.000 0.641 13 G HN 0.919 nan 8.290 nan 0.000 0.527 14 A N -0.150 122.691 122.820 0.034 0.000 2.218 14 A HA 0.586 4.906 4.320 0.001 0.000 0.209 14 A C 2.174 179.804 177.584 0.076 0.000 1.168 14 A CA 1.087 53.154 52.037 0.051 0.000 0.804 14 A CB -0.210 18.822 19.000 0.055 0.000 0.834 14 A HN 0.604 nan 8.150 nan 0.000 0.482 15 I N 0.439 121.038 120.570 0.047 0.000 2.151 15 I HA -0.216 3.954 4.170 0.001 0.000 0.243 15 I C -0.546 175.590 176.117 0.032 0.000 1.080 15 I CA 1.646 62.972 61.300 0.043 0.000 1.339 15 I CB -1.061 36.947 38.000 0.012 0.000 1.039 15 I HN 0.211 nan 8.210 nan 0.000 0.409 16 P HA -0.174 nan 4.420 nan 0.000 0.215 16 P C 1.489 178.792 177.300 0.005 0.000 1.157 16 P CA 1.905 64.979 63.100 -0.043 0.000 0.868 16 P CB -0.026 31.654 31.700 -0.033 0.000 0.788 17 A N -1.423 121.421 122.820 0.039 0.000 1.877 17 A HA -0.233 4.087 4.320 0.001 0.000 0.216 17 A C 2.317 179.947 177.584 0.076 0.000 1.186 17 A CA 1.545 53.609 52.037 0.044 0.000 0.620 17 A CB -1.938 17.088 19.000 0.043 0.000 0.822 17 A HN 0.168 nan 8.150 nan 0.000 0.443 18 Y N 0.648 120.950 120.300 0.004 0.000 2.097 18 Y HA -0.209 4.342 4.550 0.001 0.000 0.282 18 Y C 1.976 177.901 175.900 0.041 0.000 1.152 18 Y CA 2.107 60.231 58.100 0.040 0.000 1.136 18 Y CB -0.377 38.129 38.460 0.076 0.000 0.975 18 Y HN 0.206 nan 8.280 nan 0.000 0.498 19 L N 0.389 121.726 121.223 0.190 0.000 2.131 19 L HA -0.222 4.118 4.340 0.001 0.000 0.210 19 L C 2.644 179.467 176.870 -0.078 0.000 1.092 19 L CA 1.663 56.517 54.840 0.022 0.000 0.759 19 L CB -0.571 41.468 42.059 -0.033 0.000 0.903 19 L HN 0.226 nan 8.230 nan 0.000 0.435 20 K N 0.084 120.455 120.400 -0.048 0.000 2.001 20 K HA -0.167 4.153 4.320 0.001 0.000 0.208 20 K C 2.118 178.692 176.600 -0.044 0.000 1.048 20 K CA 1.419 57.678 56.287 -0.047 0.000 0.932 20 K CB -0.115 32.368 32.500 -0.027 0.000 0.715 20 K HN 0.112 nan 8.250 nan 0.000 0.437 21 V N 0.889 120.786 119.914 -0.028 0.000 2.515 21 V HA -0.166 3.954 4.120 0.001 0.000 0.250 21 V C 2.092 178.232 176.094 0.076 0.000 1.058 21 V CA 1.382 63.706 62.300 0.038 0.000 1.064 21 V CB 0.120 31.973 31.823 0.050 0.000 0.675 21 V HN 0.185 nan 8.190 nan 0.000 0.461 22 V N 0.255 120.138 119.914 -0.051 0.000 2.307 22 V HA -0.257 3.864 4.120 0.001 0.000 0.245 22 V C 2.433 178.413 176.094 -0.189 0.000 1.045 22 V CA 2.472 64.695 62.300 -0.129 0.000 1.024 22 V CB -0.636 31.013 31.823 -0.291 0.000 0.651 22 V HN 0.771 nan 8.190 nan 0.000 0.449 23 E N 0.106 120.208 120.200 -0.163 0.000 2.051 23 E HA -0.273 4.077 4.350 0.001 0.000 0.192 23 E C 1.784 178.321 176.600 -0.104 0.000 0.991 23 E CA 1.782 58.099 56.400 -0.138 0.000 0.799 23 E CB -0.120 29.513 29.700 -0.111 0.000 0.748 23 E HN 0.587 nan 8.360 nan 0.000 0.449 24 D N -0.063 120.291 120.400 -0.076 0.000 2.183 24 D HA -0.092 4.548 4.640 0.001 0.000 0.203 24 D C 1.056 177.319 176.300 -0.063 0.000 0.969 24 D CA 1.175 55.144 54.000 -0.052 0.000 0.842 24 D CB 0.145 40.932 40.800 -0.022 0.000 0.957 24 D HN 0.419 nan 8.370 nan 0.000 0.484 25 E N -1.484 118.652 120.200 -0.107 0.000 2.665 25 E HA 0.230 4.580 4.350 0.001 0.000 0.225 25 E C 1.461 177.751 176.600 -0.516 0.000 0.922 25 E CA 0.153 56.455 56.400 -0.163 0.000 1.242 25 E CB 1.298 31.017 29.700 0.032 0.000 1.197 25 E HN 0.135 nan 8.360 nan 0.000 0.581 26 G N 1.039 109.349 108.800 -0.818 0.000 2.798 26 G HA2 -0.026 3.934 3.960 0.001 0.000 0.200 26 G HA3 -0.026 3.934 3.960 0.001 0.000 0.200 26 G C 1.379 176.135 174.900 -0.240 0.000 1.092 26 G CA -0.157 44.291 45.100 -1.086 0.000 0.800 26 G HN 0.060 nan 8.290 nan 0.000 0.566 27 I N 1.525 122.002 120.570 -0.155 0.000 2.194 27 I HA -0.111 4.059 4.170 0.001 0.000 0.246 27 I C 2.390 178.537 176.117 0.050 0.000 1.093 27 I CA 1.402 62.714 61.300 0.020 0.000 1.355 27 I CB 0.070 38.038 38.000 -0.055 0.000 1.046 27 I HN 0.045 nan 8.210 nan 0.000 0.413 28 E N 0.267 120.459 120.200 -0.013 0.000 2.072 28 E HA -0.148 4.202 4.350 0.001 0.000 0.191 28 E C 2.385 178.990 176.600 0.008 0.000 0.985 28 E CA 1.456 57.856 56.400 -0.000 0.000 0.801 28 E CB -0.401 29.286 29.700 -0.022 0.000 0.750 28 E HN 0.545 nan 8.360 nan 0.000 0.452 29 I N 1.080 121.660 120.570 0.017 0.000 2.163 29 I HA -0.317 3.853 4.170 0.001 0.000 0.243 29 I C 2.827 178.967 176.117 0.039 0.000 1.085 29 I CA 1.335 62.675 61.300 0.066 0.000 1.347 29 I CB -0.283 37.824 38.000 0.178 0.000 1.044 29 I HN 0.141 nan 8.210 nan 0.000 0.408 30 Q N 1.385 121.156 119.800 -0.047 0.000 2.084 30 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 30 Q C 2.134 178.081 176.000 -0.087 0.000 0.978 30 Q CA 1.643 57.298 55.803 -0.246 0.000 0.844 30 Q CB 0.097 28.729 28.738 -0.177 0.000 0.898 30 Q HN 0.420 nan 8.270 nan 0.000 0.426 31 K N 0.072 120.545 120.400 0.122 0.000 2.148 31 K HA -0.080 4.241 4.320 0.001 0.000 0.204 31 K C 2.220 178.858 176.600 0.063 0.000 1.050 31 K CA 1.308 57.729 56.287 0.223 0.000 0.942 31 K CB -0.013 32.614 32.500 0.212 0.000 0.724 31 K HN 0.266 nan 8.250 nan 0.000 0.446 32 S N 0.272 115.949 115.700 -0.039 0.000 2.447 32 S HA -0.126 4.344 4.470 0.001 0.000 0.233 32 S C 1.615 176.063 174.600 -0.254 0.000 1.006 32 S CA 0.757 58.864 58.200 -0.155 0.000 0.957 32 S CB -0.297 62.763 63.200 -0.233 0.000 0.773 32 S HN 0.310 nan 8.310 nan 0.000 0.507 33 H N 0.818 119.832 119.070 -0.094 0.000 2.422 33 H HA 0.352 4.908 4.556 0.001 0.000 0.303 33 H C 2.042 177.317 175.328 -0.088 0.000 1.033 33 H CA 0.983 56.959 56.048 -0.119 0.000 1.335 33 H CB -0.172 29.458 29.762 -0.221 0.000 1.458 33 H HN 0.332 nan 8.280 nan 0.000 0.556 34 L N -0.106 121.111 121.223 -0.010 0.000 2.291 34 L HA 0.031 4.371 4.340 0.001 0.000 0.214 34 L C 1.771 178.690 176.870 0.081 0.000 1.120 34 L CA 0.929 55.767 54.840 -0.004 0.000 0.799 34 L CB -0.224 41.572 42.059 -0.439 0.000 0.925 34 L HN 0.486 nan 8.230 nan 0.000 0.446 35 G N 0.447 109.307 108.800 0.099 0.000 3.597 35 G HA2 -0.234 3.726 3.960 0.001 0.000 0.256 35 G HA3 -0.234 3.726 3.960 0.001 0.000 0.256 35 G C -0.099 174.859 174.900 0.096 0.000 1.792 35 G CA -0.333 44.809 45.100 0.070 0.000 1.219 35 G HN 0.360 nan 8.290 nan 0.000 0.577 36 E N 0.892 121.112 120.200 0.034 0.000 2.114 36 E HA 0.564 4.915 4.350 0.001 0.000 0.266 36 E C -0.706 175.845 176.600 -0.082 0.000 0.896 36 E CA -0.712 55.675 56.400 -0.021 0.000 0.750 36 E CB 2.312 31.958 29.700 -0.090 0.000 1.121 36 E HN 0.483 nan 8.360 nan 0.000 0.413 37 L N 4.454 125.521 121.223 -0.258 0.000 2.290 37 L HA 0.119 4.459 4.340 0.001 0.000 0.284 37 L C 0.277 176.891 176.870 -0.426 0.000 1.078 37 L CA 0.301 54.675 54.840 -0.778 0.000 0.815 37 L CB 1.183 42.746 42.059 -0.827 0.000 1.162 37 L HN 0.489 nan 8.230 nan 0.000 0.435 38 V N 4.176 123.848 119.914 -0.403 0.000 2.599 38 V HA 0.451 4.572 4.120 0.001 0.000 0.245 38 V C 1.043 177.032 176.094 -0.174 0.000 1.046 38 V CA 0.885 63.085 62.300 -0.167 0.000 1.065 38 V CB -0.366 31.457 31.823 0.000 0.000 0.703 38 V HN 0.955 nan 8.190 nan 0.000 0.464 39 G N -1.753 106.845 108.800 -0.337 0.000 2.655 39 G HA2 0.490 4.450 3.960 0.001 0.000 0.296 39 G HA3 0.490 4.450 3.960 0.001 0.000 0.296 39 G C -2.442 171.951 174.900 -0.845 0.000 1.485 39 G CA -0.360 44.414 45.100 -0.544 0.000 0.869 39 G HN -0.138 nan 8.290 nan 0.000 0.540 40 Y N 1.198 120.823 120.300 -1.125 0.000 2.322 40 Y HA 0.709 5.259 4.550 0.001 0.000 0.324 40 Y C -1.258 174.230 175.900 -0.687 0.000 1.027 40 Y CA -1.477 56.210 58.100 -0.689 0.000 1.179 40 Y CB 1.112 39.396 38.460 -0.294 0.000 1.136 40 Y HN 0.472 nan 8.280 nan 0.000 0.449 41 F N 5.331 125.429 119.950 0.247 0.000 2.579 41 F HA 0.705 5.232 4.527 0.000 0.000 0.324 41 F C -0.784 175.169 175.800 0.255 0.000 1.058 41 F CA -1.596 56.499 58.000 0.158 0.000 0.944 41 F CB 1.356 40.344 39.000 -0.019 0.000 1.245 41 F HN 0.228 nan 8.300 nan 0.000 0.477 42 F N -1.270 118.868 119.950 0.314 0.000 2.577 42 F HA 0.796 5.323 4.527 0.000 0.000 0.318 42 F C -0.162 175.725 175.800 0.145 0.000 1.065 42 F CA -1.664 56.455 58.000 0.198 0.000 0.929 42 F CB 0.726 39.831 39.000 0.174 0.000 1.237 42 F HN 0.507 nan 8.300 nan 0.000 0.468 43 S N 0.226 116.053 115.700 0.212 0.000 2.569 43 S HA 0.302 4.772 4.470 0.001 0.000 0.274 43 S C 0.212 174.849 174.600 0.062 0.000 1.353 43 S CA 0.497 58.750 58.200 0.088 0.000 1.023 43 S CB 1.627 64.888 63.200 0.101 0.000 0.876 43 S HN 0.934 nan 8.310 nan 0.000 0.540 44 E N 0.563 120.764 120.200 0.002 0.000 3.293 44 E HA 0.356 4.706 4.350 0.001 0.000 0.218 44 E C -0.617 175.987 176.600 0.008 0.000 1.112 44 E CA 0.101 56.504 56.400 0.004 0.000 1.642 44 E CB 0.294 29.957 29.700 -0.062 0.000 1.630 44 E HN 0.759 nan 8.360 nan 0.000 0.820 45 I N 1.122 121.684 120.570 -0.014 0.000 2.500 45 I HA 0.675 4.846 4.170 0.001 0.000 0.286 45 I C 0.257 176.367 176.117 -0.011 0.000 1.063 45 I CA -0.200 61.094 61.300 -0.009 0.000 1.062 45 I CB 1.664 39.652 38.000 -0.020 0.000 1.223 45 I HN 0.415 nan 8.210 nan 0.000 0.435 46 G N 6.965 115.765 108.800 0.001 0.000 2.250 46 G HA2 -0.039 3.921 3.960 0.001 0.000 0.189 46 G HA3 -0.039 3.921 3.960 0.001 0.000 0.189 46 G C -2.993 171.916 174.900 0.015 0.000 1.298 46 G CA -0.909 44.192 45.100 0.002 0.000 1.246 46 G HN 0.370 nan 8.290 nan 0.000 0.513 47 P HA 0.499 nan 4.420 nan 0.000 0.267 47 P C -0.094 177.231 177.300 0.042 0.000 1.209 47 P CA 0.085 63.203 63.100 0.030 0.000 0.763 47 P CB 0.421 32.140 31.700 0.032 0.000 0.816 48 I N 2.948 123.545 120.570 0.044 0.000 2.499 48 I HA 0.135 4.305 4.170 0.001 0.000 0.296 48 I C 0.625 176.778 176.117 0.061 0.000 0.992 48 I CA -0.535 60.799 61.300 0.056 0.000 1.297 48 I CB 0.524 38.553 38.000 0.048 0.000 1.410 48 I HN 0.456 nan 8.210 nan 0.000 0.507 49 N N 2.870 121.616 118.700 0.077 0.000 2.780 49 N HA -0.179 4.561 4.740 0.001 0.000 0.248 49 N C -0.344 175.206 175.510 0.068 0.000 1.102 49 N CA 0.723 53.813 53.050 0.067 0.000 0.697 49 N CB -0.949 37.566 38.487 0.046 0.000 1.028 49 N HN 0.705 nan 8.380 nan 0.000 0.554 50 E N 0.320 120.577 120.200 0.095 0.000 2.195 50 E HA 0.543 4.893 4.350 0.001 0.000 0.271 50 E C -0.551 176.124 176.600 0.124 0.000 0.923 50 E CA -0.673 55.783 56.400 0.093 0.000 0.790 50 E CB 1.153 30.901 29.700 0.081 0.000 1.155 50 E HN 0.040 nan 8.360 nan 0.000 0.402 51 I N 3.760 124.383 120.570 0.088 0.000 2.509 51 I HA 0.364 4.534 4.170 0.001 0.000 0.293 51 I C -0.788 175.338 176.117 0.016 0.000 1.020 51 I CA -0.824 60.533 61.300 0.095 0.000 1.088 51 I CB 1.672 39.681 38.000 0.015 0.000 1.267 51 I HN 0.312 nan 8.210 nan 0.000 0.430 52 V N 6.569 126.519 119.914 0.060 0.000 2.524 52 V HA 0.412 4.532 4.120 0.001 0.000 0.297 52 V C -0.862 175.177 176.094 -0.091 0.000 1.035 52 V CA -0.623 61.684 62.300 0.013 0.000 0.867 52 V CB 1.981 33.889 31.823 0.141 0.000 1.004 52 V HN 0.927 nan 8.190 nan 0.000 0.426 53 H N 3.509 122.310 119.070 -0.447 0.000 2.690 53 H HA 0.874 5.430 4.556 0.000 0.000 0.368 53 H C -1.222 173.933 175.328 -0.289 0.000 1.150 53 H CA -1.163 54.512 56.048 -0.621 0.000 1.174 53 H CB 2.135 31.207 29.762 -1.150 0.000 1.684 53 H HN 0.460 nan 8.280 nan 0.000 0.538 54 I N 2.206 122.578 120.570 -0.329 0.000 2.465 54 I HA 0.275 4.446 4.170 0.001 0.000 0.291 54 I C -1.289 174.619 176.117 -0.348 0.000 1.014 54 I CA -0.609 60.591 61.300 -0.167 0.000 1.093 54 I CB 1.430 39.428 38.000 -0.004 0.000 1.267 54 I HN 0.507 nan 8.210 nan 0.000 0.431 55 W N 4.201 125.475 121.300 -0.043 0.000 2.819 55 W HA 0.749 5.410 4.660 0.000 0.000 0.337 55 W C -0.340 175.949 176.519 -0.382 0.000 1.077 55 W CA -0.631 56.588 57.345 -0.211 0.000 1.226 55 W CB 1.928 31.251 29.460 -0.228 0.000 1.419 55 W HN 0.429 nan 8.180 nan 0.000 0.502 56 A N 2.979 125.563 122.820 -0.393 0.000 2.304 56 A HA 0.883 5.204 4.320 0.001 0.000 0.323 56 A C -1.675 175.499 177.584 -0.683 0.000 1.195 56 A CA -0.430 51.245 52.037 -0.604 0.000 0.826 56 A CB 0.318 18.947 19.000 -0.618 0.000 1.184 56 A HN 0.477 nan 8.150 nan 0.000 0.496 57 F N 1.111 121.016 119.950 -0.076 0.000 2.540 57 F HA 0.337 4.864 4.527 0.000 0.000 0.317 57 F C 1.620 177.478 175.800 0.097 0.000 1.104 57 F CA -0.049 57.964 58.000 0.023 0.000 0.913 57 F CB 2.375 41.389 39.000 0.024 0.000 1.170 57 F HN 0.676 nan 8.300 nan 0.000 0.450 58 S N 0.627 116.481 115.700 0.256 0.000 2.368 58 S HA -0.035 4.436 4.470 0.001 0.000 0.225 58 S C 0.610 175.421 174.600 0.351 0.000 1.030 58 S CA 1.005 59.329 58.200 0.207 0.000 0.999 58 S CB -0.392 62.884 63.200 0.127 0.000 0.844 58 S HN 0.684 nan 8.310 nan 0.000 0.459 59 S N -0.813 115.061 115.700 0.290 0.000 2.607 59 S HA 0.609 5.079 4.470 0.001 0.000 0.273 59 S C 0.237 174.717 174.600 -0.200 0.000 1.148 59 S CA -0.958 57.333 58.200 0.151 0.000 0.833 59 S CB 0.870 64.124 63.200 0.090 0.000 1.130 59 S HN 0.160 nan 8.310 nan 0.000 0.470 60 L N 0.498 121.390 121.223 -0.552 0.000 2.313 60 L HA 0.069 4.410 4.340 0.001 0.000 0.214 60 L C 1.357 178.029 176.870 -0.331 0.000 1.119 60 L CA 0.836 55.350 54.840 -0.543 0.000 0.809 60 L CB -0.447 41.229 42.059 -0.637 0.000 0.933 60 L HN 0.685 nan 8.230 nan 0.000 0.449 61 D N -0.191 120.077 120.400 -0.220 0.000 2.234 61 D HA -0.161 4.479 4.640 0.001 0.000 0.205 61 D C 1.661 177.878 176.300 -0.138 0.000 0.962 61 D CA 0.954 54.862 54.000 -0.154 0.000 0.855 61 D CB 0.146 40.888 40.800 -0.096 0.000 0.951 61 D HN 0.274 nan 8.370 nan 0.000 0.500 62 D N 0.438 120.770 120.400 -0.113 0.000 2.149 62 D HA -0.111 4.530 4.640 0.001 0.000 0.201 62 D C 2.041 178.257 176.300 -0.140 0.000 0.972 62 D CA 0.685 54.651 54.000 -0.057 0.000 0.835 62 D CB 0.205 41.029 40.800 0.039 0.000 0.966 62 D HN -0.005 nan 8.370 nan 0.000 0.476 63 R N 0.069 120.361 120.500 -0.347 0.000 2.073 63 R HA -0.108 4.232 4.340 0.001 0.000 0.234 63 R C 2.134 178.116 176.300 -0.530 0.000 1.134 63 R CA 1.501 57.087 56.100 -0.856 0.000 0.952 63 R CB -0.386 29.152 30.300 -1.270 0.000 0.850 63 R HN 0.177 nan 8.270 nan 0.000 0.433 64 A N 0.984 123.589 122.820 -0.358 0.000 1.908 64 A HA -0.206 4.114 4.320 0.001 0.000 0.218 64 A C 2.052 179.528 177.584 -0.181 0.000 1.181 64 A CA 1.653 53.544 52.037 -0.244 0.000 0.627 64 A CB -0.592 18.297 19.000 -0.185 0.000 0.818 64 A HN 0.562 nan 8.150 nan 0.000 0.445 65 E N -0.609 119.502 120.200 -0.147 0.000 2.051 65 E HA -0.199 4.152 4.350 0.001 0.000 0.192 65 E C 2.397 178.947 176.600 -0.084 0.000 0.991 65 E CA 1.155 57.499 56.400 -0.092 0.000 0.799 65 E CB -0.093 29.572 29.700 -0.059 0.000 0.748 65 E HN 0.574 nan 8.360 nan 0.000 0.449 66 R N -0.016 120.432 120.500 -0.085 0.000 2.075 66 R HA -0.049 4.291 4.340 0.001 0.000 0.232 66 R C 2.459 178.683 176.300 -0.127 0.000 1.126 66 R CA 1.078 57.151 56.100 -0.044 0.000 0.963 66 R CB -0.121 30.215 30.300 0.060 0.000 0.858 66 R HN 0.059 nan 8.270 nan 0.000 0.435 67 R N 0.078 120.462 120.500 -0.195 0.000 2.148 67 R HA -0.008 4.333 4.340 0.001 0.000 0.227 67 R C 2.198 178.380 176.300 -0.196 0.000 1.103 67 R CA 1.062 57.025 56.100 -0.228 0.000 0.983 67 R CB -0.166 29.993 30.300 -0.235 0.000 0.874 67 R HN 0.195 nan 8.270 nan 0.000 0.451 68 A N 1.240 123.968 122.820 -0.154 0.000 1.929 68 A HA -0.119 4.201 4.320 0.001 0.000 0.216 68 A C 2.041 179.547 177.584 -0.131 0.000 1.176 68 A CA 0.935 52.903 52.037 -0.115 0.000 0.628 68 A CB -0.207 18.740 19.000 -0.088 0.000 0.816 68 A HN 0.181 nan 8.150 nan 0.000 0.444 69 R N -1.239 119.171 120.500 -0.149 0.000 2.090 69 R HA 0.048 4.389 4.340 0.001 0.000 0.228 69 R C 1.045 177.067 176.300 -0.463 0.000 1.110 69 R CA 0.470 56.468 56.100 -0.170 0.000 0.973 69 R CB -0.641 29.645 30.300 -0.023 0.000 0.869 69 R HN 0.495 nan 8.270 nan 0.000 0.440 73 D N 2.458 122.847 120.400 -0.018 0.000 2.389 73 D HA 0.142 4.782 4.640 0.001 0.000 0.263 73 D C -1.110 175.279 176.300 0.149 0.000 1.255 73 D CA -0.810 53.232 54.000 0.069 0.000 0.914 73 D CB 1.254 42.090 40.800 0.059 0.000 1.116 73 D HN 0.250 nan 8.370 nan 0.000 0.502 74 P HA -0.119 nan 4.420 nan 0.000 0.225 74 P C 1.012 178.385 177.300 0.122 0.000 1.148 74 P CA 0.743 63.903 63.100 0.100 0.000 0.779 74 P CB 0.400 32.141 31.700 0.067 0.000 0.780 75 R N -1.392 119.205 120.500 0.162 0.000 2.119 75 R HA -0.034 4.307 4.340 0.001 0.000 0.222 75 R C 2.443 178.898 176.300 0.259 0.000 1.088 75 R CA 0.981 57.185 56.100 0.174 0.000 0.984 75 R CB -0.687 29.714 30.300 0.168 0.000 0.884 75 R HN 0.337 nan 8.270 nan 0.000 0.447 76 W N 1.580 122.931 121.300 0.084 0.000 2.409 76 W HA -0.102 4.558 4.660 0.000 0.000 0.299 76 W C 1.287 177.892 176.519 0.143 0.000 1.203 76 W CA 0.982 58.402 57.345 0.125 0.000 1.298 76 W CB 0.027 29.511 29.460 0.040 0.000 1.127 76 W HN 0.048 nan 8.180 nan 0.000 0.528 77 L N 0.611 121.897 121.223 0.106 0.000 2.131 77 L HA -0.206 4.134 4.340 0.001 0.000 0.210 77 L C 2.444 179.271 176.870 -0.072 0.000 1.092 77 L CA 1.236 56.058 54.840 -0.030 0.000 0.759 77 L CB -0.976 41.104 42.059 0.035 0.000 0.903 77 L HN -0.155 nan 8.230 nan 0.000 0.435 78 S N -0.496 115.203 115.700 -0.003 0.000 2.436 78 S HA -0.089 4.381 4.470 0.001 0.000 0.228 78 S C 1.641 176.221 174.600 -0.033 0.000 1.014 78 S CA 0.746 58.941 58.200 -0.009 0.000 0.950 78 S CB -0.155 63.069 63.200 0.039 0.000 0.784 78 S HN 0.398 nan 8.310 nan 0.000 0.504 79 F N 2.512 122.342 119.950 -0.199 0.000 2.179 79 F HA 0.178 4.705 4.527 0.001 0.000 0.292 79 F C 1.638 177.216 175.800 -0.371 0.000 1.089 79 F CA 0.654 58.493 58.000 -0.267 0.000 1.295 79 F CB -0.582 38.242 39.000 -0.293 0.000 1.041 79 F HN 0.020 nan 8.300 nan 0.000 0.487 80 L N 0.838 121.587 121.223 -0.791 0.000 2.054 80 L HA -0.252 4.088 4.340 0.001 0.000 0.220 80 L C -0.468 176.040 176.870 -0.604 0.000 1.081 80 L CA 1.987 56.340 54.840 -0.812 0.000 0.780 80 L CB -2.348 39.375 42.059 -0.560 0.000 0.893 80 L HN 0.158 nan 8.230 nan 0.000 0.438 81 P HA -0.168 nan 4.420 nan 0.000 0.223 81 P C 1.069 178.185 177.300 -0.307 0.000 1.144 81 P CA 1.298 64.226 63.100 -0.288 0.000 0.783 81 P CB -0.023 31.558 31.700 -0.198 0.000 0.771 82 K N -0.635 119.493 120.400 -0.455 0.000 2.432 82 K HA 0.077 4.398 4.320 0.001 0.000 0.196 82 K C 1.613 177.996 176.600 -0.361 0.000 1.038 82 K CA 0.893 56.947 56.287 -0.389 0.000 0.986 82 K CB -0.088 32.163 32.500 -0.416 0.000 0.782 82 K HN 0.341 nan 8.250 nan 0.000 0.485 83 I N -4.181 116.131 120.570 -0.431 0.000 4.557 83 I HA 0.171 4.341 4.170 0.001 0.000 0.333 83 I C 1.842 177.879 176.117 -0.133 0.000 1.332 83 I CA -0.427 60.746 61.300 -0.211 0.000 1.240 83 I CB 0.192 38.060 38.000 -0.220 0.000 1.312 83 I HN -0.181 nan 8.210 nan 0.000 0.457 84 R N 1.931 122.304 120.500 -0.212 0.000 2.127 84 R HA -0.146 4.194 4.340 0.001 0.000 0.238 84 R C 0.878 177.117 176.300 -0.101 0.000 1.134 84 R CA 2.308 58.312 56.100 -0.159 0.000 0.975 84 R CB -0.047 30.148 30.300 -0.175 0.000 0.865 84 R HN 0.414 nan 8.270 nan 0.000 0.447 85 D N -0.367 119.983 120.400 -0.085 0.000 2.369 85 D HA 0.029 4.670 4.640 0.001 0.000 0.211 85 D C 1.408 177.693 176.300 -0.026 0.000 1.077 85 D CA 0.205 54.173 54.000 -0.053 0.000 0.842 85 D CB 0.470 41.239 40.800 -0.052 0.000 0.947 85 D HN 0.304 nan 8.370 nan 0.000 0.509 86 L N 0.140 121.359 121.223 -0.006 0.000 2.307 86 L HA 0.199 4.539 4.340 0.001 0.000 0.211 86 L C 0.913 177.797 176.870 0.023 0.000 1.099 86 L CA 0.421 55.285 54.840 0.040 0.000 0.816 86 L CB 0.340 42.478 42.059 0.133 0.000 0.952 86 L HN -0.151 nan 8.230 nan 0.000 0.455 87 I N 0.068 120.633 120.570 -0.010 0.000 2.325 87 I HA 0.037 4.208 4.170 0.001 0.000 0.291 87 I C 0.909 176.998 176.117 -0.048 0.000 1.019 87 I CA 0.040 61.305 61.300 -0.058 0.000 1.302 87 I CB 1.526 39.419 38.000 -0.178 0.000 1.401 87 I HN 0.121 nan 8.210 nan 0.000 0.485 88 E N 4.235 124.424 120.200 -0.019 0.000 2.079 88 E HA 0.119 4.469 4.350 0.001 0.000 0.191 88 E C -0.250 176.349 176.600 -0.001 0.000 0.961 88 E CA 0.747 57.142 56.400 -0.008 0.000 0.823 88 E CB 0.594 30.297 29.700 0.006 0.000 0.789 88 E HN 0.369 nan 8.360 nan 0.000 0.459 89 V N 0.489 120.416 119.914 0.022 0.000 2.789 89 V HA 0.714 4.835 4.120 0.001 0.000 0.311 89 V C -0.726 175.421 176.094 0.089 0.000 1.073 89 V CA -0.763 61.562 62.300 0.042 0.000 0.921 89 V CB 1.728 33.581 31.823 0.049 0.000 1.009 89 V HN 0.252 nan 8.190 nan 0.000 0.426 90 A N 3.436 126.318 122.820 0.103 0.000 2.594 90 A HA 1.036 5.356 4.320 0.001 0.000 0.291 90 A C -1.040 176.650 177.584 0.177 0.000 1.105 90 A CA -0.472 51.697 52.037 0.219 0.000 0.694 90 A CB 2.269 21.376 19.000 0.178 0.000 1.291 90 A HN 1.078 nan 8.150 nan 0.000 0.410 91 E N 0.243 120.575 120.200 0.219 0.000 2.389 91 E HA 0.499 4.849 4.350 0.001 0.000 0.281 91 E C -1.900 174.777 176.600 0.127 0.000 1.072 91 E CA -0.943 55.539 56.400 0.138 0.000 0.845 91 E CB 1.289 31.045 29.700 0.093 0.000 1.239 91 E HN 0.759 nan 8.360 nan 0.000 0.434 92 N N 0.820 119.576 118.700 0.092 0.000 2.357 92 N HA 0.529 5.269 4.740 0.001 0.000 0.284 92 N C -1.486 174.058 175.510 0.058 0.000 1.236 92 N CA -0.875 52.216 53.050 0.068 0.000 0.774 92 N CB 2.490 41.024 38.487 0.079 0.000 1.534 92 N HN 0.719 nan 8.380 nan 0.000 0.478 93 K N 0.127 120.564 120.400 0.061 0.000 2.532 93 K HA 0.563 4.883 4.320 0.001 0.000 0.265 93 K C -1.093 175.568 176.600 0.102 0.000 0.948 93 K CA -0.891 55.437 56.287 0.069 0.000 0.842 93 K CB 1.648 34.184 32.500 0.061 0.000 1.392 93 K HN 0.284 nan 8.250 nan 0.000 0.436 97 P HA 0.315 nan 4.420 nan 0.000 0.279 97 P C -0.832 176.310 177.300 -0.263 0.000 1.239 97 P CA -0.497 62.472 63.100 -0.217 0.000 0.789 97 P CB 1.153 32.770 31.700 -0.138 0.000 0.933 98 A N 3.240 125.806 122.820 -0.423 0.000 2.366 98 A HA 0.124 4.444 4.320 0.001 0.000 0.249 98 A C 1.534 178.762 177.584 -0.594 0.000 1.084 98 A CA -0.355 51.286 52.037 -0.659 0.000 0.794 98 A CB 0.126 18.320 19.000 -1.343 0.000 1.034 98 A HN 0.584 nan 8.150 nan 0.000 0.491 99 R N -0.022 120.199 120.500 -0.465 0.000 2.159 99 R HA -0.156 4.184 4.340 0.001 0.000 0.237 99 R C 0.635 176.854 176.300 -0.136 0.000 1.131 99 R CA 2.052 58.033 56.100 -0.198 0.000 0.982 99 R CB -0.431 29.848 30.300 -0.035 0.000 0.868 99 R HN 0.842 nan 8.270 nan 0.000 0.453 100 F N -1.441 118.492 119.950 -0.029 0.000 2.645 100 F HA 0.380 4.907 4.527 0.000 0.000 0.300 100 F C 0.300 176.077 175.800 -0.039 0.000 1.115 100 F CA -0.876 57.107 58.000 -0.029 0.000 1.355 100 F CB -0.034 38.950 39.000 -0.027 0.000 1.026 100 F HN -0.276 nan 8.300 nan 0.000 0.536 101 S N 1.566 117.138 115.700 -0.213 0.000 2.537 101 S HA 0.347 4.817 4.470 0.001 0.000 0.275 101 S C -1.217 173.344 174.600 -0.066 0.000 1.272 101 S CA -1.137 56.972 58.200 -0.152 0.000 1.050 101 S CB 1.087 64.119 63.200 -0.280 0.000 0.961 101 S HN 0.017 nan 8.310 nan 0.000 0.496 102 P HA 0.024 nan 4.420 nan 0.000 0.216 102 P C 0.131 177.423 177.300 -0.012 0.000 1.153 102 P CA 0.814 63.908 63.100 -0.010 0.000 0.848 102 P CB 0.064 31.762 31.700 -0.004 0.000 0.787 103 L N 0.000 121.192 121.223 -0.052 0.000 2.949 103 L HA 0.000 4.340 4.340 0.001 0.000 0.249 103 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 103 L CB 0.000 41.929 42.059 -0.216 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502