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 2clw_1_B DATA FIRST_RESID -2 DATA SEQUENCE RGSMALKRIH KELNDLARDP PAQCSAGPVG DDMFHWQATI MGPNDSPYQG DATA SEQUENCE GVFFLTIHFP TDYPFKPPKV AFTTRIYHPN INSNGSICLD ILRSQWSPAL DATA SEQUENCE TISKVLLSIC SLLCDPNPDD PLVPEIARIY KTDREKYNRI AREWTQKYAM 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 R HA 0.000 nan 4.340 nan 0.000 0.208 -2 R C 0.000 176.456 176.300 0.261 0.000 0.893 -2 R CA 0.000 56.300 56.100 0.333 0.000 0.921 -2 R CB 0.000 30.491 30.300 0.318 0.000 0.687 -1 G N 0.151 109.059 108.800 0.180 0.000 2.421 -1 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.238 -1 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.238 -1 G C 0.579 175.574 174.900 0.158 0.000 1.544 -1 G CA 0.423 45.602 45.100 0.133 0.000 1.044 -1 G HN 0.487 nan 8.290 nan 0.000 0.537 0 S N -0.632 115.136 115.700 0.113 0.000 2.402 0 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 0 S C 2.232 176.893 174.600 0.101 0.000 1.021 0 S CA 1.462 59.722 58.200 0.099 0.000 0.974 0 S CB -0.295 62.945 63.200 0.067 0.000 0.800 0 S HN 0.461 nan 8.310 nan 0.000 0.484 1 M N 1.684 121.354 119.600 0.117 0.000 2.080 1 M HA -0.154 4.326 4.480 -0.001 0.000 0.260 1 M C 2.181 178.541 176.300 0.101 0.000 1.068 1 M CA 1.714 57.084 55.300 0.117 0.000 1.109 1 M CB -0.356 32.350 32.600 0.176 0.000 1.342 1 M HN 0.385 nan 8.290 nan 0.000 0.405 2 A N 0.086 122.998 122.820 0.153 0.000 1.873 2 A HA -0.146 4.174 4.320 -0.001 0.000 0.215 2 A C 1.977 179.533 177.584 -0.048 0.000 1.186 2 A CA 1.482 53.591 52.037 0.120 0.000 0.616 2 A CB -1.067 18.091 19.000 0.264 0.000 0.823 2 A HN 0.564 nan 8.150 nan 0.000 0.442 3 L N -0.378 120.850 121.223 0.008 0.000 2.043 3 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 3 L C 2.058 178.900 176.870 -0.048 0.000 1.075 3 L CA 2.185 56.984 54.840 -0.067 0.000 0.752 3 L CB -0.371 41.764 42.059 0.126 0.000 0.891 3 L HN 0.150 nan 8.230 nan 0.000 0.432 4 K N -0.529 119.875 120.400 0.007 0.000 2.155 4 K HA -0.117 4.202 4.320 -0.001 0.000 0.203 4 K C 2.258 178.868 176.600 0.018 0.000 1.052 4 K CA 1.127 57.427 56.287 0.022 0.000 0.948 4 K CB -0.392 32.125 32.500 0.028 0.000 0.728 4 K HN 0.259 nan 8.250 nan 0.000 0.448 5 R N 1.643 122.136 120.500 -0.012 0.000 2.062 5 R HA 0.047 4.386 4.340 -0.001 0.000 0.231 5 R C 2.164 178.445 176.300 -0.031 0.000 1.136 5 R CA 1.259 57.343 56.100 -0.027 0.000 0.948 5 R CB -0.828 29.429 30.300 -0.072 0.000 0.845 5 R HN 0.106 nan 8.270 nan 0.000 0.430 6 I N -0.145 120.338 120.570 -0.146 0.000 2.315 6 I HA -0.287 3.883 4.170 -0.001 0.000 0.251 6 I C 1.940 177.930 176.117 -0.212 0.000 1.125 6 I CA 1.939 62.947 61.300 -0.487 0.000 1.392 6 I CB -0.348 37.026 38.000 -1.044 0.000 1.065 6 I HN 0.370 nan 8.210 nan 0.000 0.424 7 H N 0.529 119.524 119.070 -0.125 0.000 2.551 7 H HA -0.008 4.547 4.556 -0.001 0.000 0.266 7 H C 2.103 177.448 175.328 0.028 0.000 0.964 7 H CA 0.629 56.680 56.048 0.006 0.000 1.180 7 H CB 0.282 30.042 29.762 -0.004 0.000 1.408 7 H HN 0.139 nan 8.280 nan 0.000 0.563 8 K N 0.198 120.636 120.400 0.064 0.000 2.116 8 K HA -0.097 4.223 4.320 -0.001 0.000 0.203 8 K C 1.665 178.275 176.600 0.016 0.000 1.052 8 K CA 0.987 57.297 56.287 0.039 0.000 0.952 8 K CB 0.270 32.787 32.500 0.027 0.000 0.729 8 K HN 0.141 nan 8.250 nan 0.000 0.446 9 E N 1.376 121.586 120.200 0.018 0.000 2.208 9 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 9 E C 1.934 178.600 176.600 0.110 0.000 0.988 9 E CA 0.403 56.833 56.400 0.051 0.000 0.828 9 E CB -0.034 29.696 29.700 0.050 0.000 0.763 9 E HN 0.370 nan 8.360 nan 0.000 0.478 10 L N 1.841 123.141 121.223 0.129 0.000 2.109 10 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 10 L C 1.963 178.817 176.870 -0.027 0.000 1.086 10 L CA 1.392 56.329 54.840 0.162 0.000 0.760 10 L CB -0.346 41.735 42.059 0.037 0.000 0.910 10 L HN 0.195 nan 8.230 nan 0.000 0.437 11 N N -1.243 117.407 118.700 -0.084 0.000 2.409 11 N HA -0.190 4.549 4.740 -0.001 0.000 0.179 11 N C 1.002 176.507 175.510 -0.007 0.000 1.032 11 N CA 0.942 53.959 53.050 -0.055 0.000 0.898 11 N CB -0.333 38.132 38.487 -0.037 0.000 0.971 11 N HN 0.345 nan 8.380 nan 0.000 0.441 12 D N 1.254 121.662 120.400 0.013 0.000 2.123 12 D HA 0.002 4.641 4.640 -0.001 0.000 0.200 12 D C 2.140 178.458 176.300 0.030 0.000 0.976 12 D CA 0.326 54.339 54.000 0.022 0.000 0.831 12 D CB 0.014 40.832 40.800 0.029 0.000 0.974 12 D HN 0.244 nan 8.370 nan 0.000 0.469 13 L N 0.887 122.140 121.223 0.051 0.000 2.083 13 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 13 L C 2.486 179.371 176.870 0.025 0.000 1.083 13 L CA 0.994 55.868 54.840 0.058 0.000 0.752 13 L CB -0.248 41.877 42.059 0.110 0.000 0.899 13 L HN -0.018 nan 8.230 nan 0.000 0.433 14 A N -0.313 122.510 122.820 0.005 0.000 1.897 14 A HA -0.209 4.111 4.320 -0.001 0.000 0.215 14 A C 2.353 179.935 177.584 -0.004 0.000 1.181 14 A CA 1.249 53.278 52.037 -0.013 0.000 0.620 14 A CB -0.438 18.541 19.000 -0.033 0.000 0.821 14 A HN 0.326 nan 8.150 nan 0.000 0.443 15 R N -0.895 119.606 120.500 0.001 0.000 2.307 15 R HA -0.050 4.290 4.340 -0.001 0.000 0.199 15 R C -0.556 175.749 176.300 0.007 0.000 1.000 15 R CA 1.027 57.129 56.100 0.003 0.000 1.023 15 R CB 0.158 30.461 30.300 0.005 0.000 0.908 15 R HN 0.315 nan 8.270 nan 0.000 0.473 16 D N 0.373 120.779 120.400 0.010 0.000 2.735 16 D HA 0.188 4.828 4.640 -0.001 0.000 0.291 16 D C -2.657 173.653 176.300 0.016 0.000 1.205 16 D CA -2.049 51.959 54.000 0.013 0.000 0.777 16 D CB 1.081 41.889 40.800 0.015 0.000 1.234 16 D HN -0.056 nan 8.370 nan 0.000 0.520 17 P HA 0.078 nan 4.420 nan 0.000 0.255 17 P C -2.292 175.018 177.300 0.017 0.000 1.173 17 P CA -0.536 62.571 63.100 0.012 0.000 0.780 17 P CB -0.101 31.603 31.700 0.007 0.000 0.758 18 P HA 0.118 nan 4.420 nan 0.000 0.271 18 P C -0.430 176.883 177.300 0.021 0.000 1.226 18 P CA -0.196 62.919 63.100 0.024 0.000 0.765 18 P CB 0.766 32.485 31.700 0.032 0.000 0.835 19 A N 4.585 127.418 122.820 0.021 0.000 2.524 19 A HA 0.080 4.400 4.320 -0.001 0.000 0.250 19 A C 1.212 178.810 177.584 0.024 0.000 1.078 19 A CA 0.473 52.523 52.037 0.021 0.000 0.761 19 A CB -0.546 18.467 19.000 0.022 0.000 1.012 19 A HN 0.826 nan 8.150 nan 0.000 0.500 20 Q N -0.658 119.156 119.800 0.025 0.000 2.468 20 Q HA -0.229 4.111 4.340 -0.001 0.000 0.256 20 Q C -0.779 175.237 176.000 0.026 0.000 0.984 20 Q CA 1.200 57.021 55.803 0.029 0.000 1.110 20 Q CB -2.948 25.812 28.738 0.037 0.000 1.527 20 Q HN 0.738 nan 8.270 nan 0.000 0.535 21 C N 0.885 120.198 119.300 0.022 0.000 2.535 21 C HA 0.844 5.303 4.460 -0.001 0.000 0.319 21 C C 0.027 175.030 174.990 0.021 0.000 1.171 21 C CA -0.049 58.981 59.018 0.020 0.000 1.394 21 C CB 1.890 29.642 27.740 0.020 0.000 1.990 21 C HN 0.516 nan 8.230 nan 0.000 0.466 22 S N 1.763 117.475 115.700 0.021 0.000 2.542 22 S HA 0.934 5.403 4.470 -0.001 0.000 0.293 22 S C -0.907 173.707 174.600 0.023 0.000 1.089 22 S CA -0.040 58.169 58.200 0.014 0.000 0.961 22 S CB 1.578 64.788 63.200 0.016 0.000 1.062 22 S HN 1.732 nan 8.310 nan 0.000 0.483 23 A N 2.077 124.896 122.820 -0.001 0.000 2.547 23 A HA 0.813 5.132 4.320 -0.001 0.000 0.298 23 A C -0.172 177.266 177.584 -0.243 0.000 1.062 23 A CA -0.126 51.928 52.037 0.027 0.000 0.748 23 A CB 0.666 19.803 19.000 0.227 0.000 1.288 23 A HN 1.809 nan 8.150 nan 0.000 0.396 24 G N 1.280 109.752 108.800 -0.547 0.000 2.451 24 G HA2 0.748 4.708 3.960 -0.001 0.000 0.292 24 G HA3 0.748 4.708 3.960 -0.001 0.000 0.292 24 G C -3.536 170.594 174.900 -1.283 0.000 1.427 24 G CA -0.714 43.611 45.100 -1.291 0.000 0.792 24 G HN 0.589 nan 8.290 nan 0.000 0.498 25 P HA 0.275 nan 4.420 nan 0.000 0.271 25 P C -0.050 177.044 177.300 -0.344 0.000 1.216 25 P CA -0.055 62.651 63.100 -0.657 0.000 0.776 25 P CB 1.517 33.028 31.700 -0.315 0.000 0.881 26 V N 3.814 123.570 119.914 -0.264 0.000 2.322 26 V HA 0.441 4.561 4.120 -0.001 0.000 0.258 26 V C 1.340 177.338 176.094 -0.161 0.000 1.074 26 V CA 1.153 63.294 62.300 -0.265 0.000 0.909 26 V CB -0.538 31.011 31.823 -0.456 0.000 1.090 26 V HN 1.131 nan 8.190 nan 0.000 0.486 27 G N 5.448 114.179 108.800 -0.115 0.000 2.498 27 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.245 27 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.245 27 G C 0.107 174.995 174.900 -0.021 0.000 1.204 27 G CA 0.323 45.390 45.100 -0.055 0.000 0.933 27 G HN 0.608 nan 8.290 nan 0.000 0.574 28 D N 0.832 121.243 120.400 0.019 0.000 2.360 28 D HA 0.252 4.891 4.640 -0.001 0.000 0.210 28 D C 0.367 176.727 176.300 0.100 0.000 1.047 28 D CA 0.500 54.528 54.000 0.047 0.000 0.854 28 D CB 0.311 41.135 40.800 0.039 0.000 0.936 28 D HN 0.364 nan 8.370 nan 0.000 0.514 29 D N 0.528 121.010 120.400 0.136 0.000 2.295 29 D HA 0.056 4.695 4.640 -0.001 0.000 0.248 29 D C 0.707 177.195 176.300 0.314 0.000 1.154 29 D CA -0.280 53.859 54.000 0.233 0.000 0.857 29 D CB 1.213 42.169 40.800 0.259 0.000 1.117 29 D HN -0.176 nan 8.370 nan 0.000 0.468 30 M N 3.622 123.451 119.600 0.380 0.000 2.562 30 M HA 0.127 4.606 4.480 -0.001 0.000 0.257 30 M C 0.554 177.062 176.300 0.345 0.000 1.099 30 M CA 0.695 56.219 55.300 0.374 0.000 1.099 30 M CB -0.111 32.623 32.600 0.224 0.000 1.427 30 M HN 0.318 nan 8.290 nan 0.000 0.489 31 F N -1.994 118.109 119.950 0.255 0.000 2.765 31 F HA 0.173 4.699 4.527 -0.000 0.000 0.302 31 F C 0.740 176.756 175.800 0.360 0.000 1.111 31 F CA 0.173 58.331 58.000 0.263 0.000 1.359 31 F CB -0.440 38.666 39.000 0.177 0.000 1.097 31 F HN 0.104 nan 8.300 nan 0.000 0.577 32 H N -0.502 118.809 119.070 0.402 0.000 2.685 32 H HA 0.212 4.768 4.556 -0.000 0.000 0.307 32 H C -1.100 174.421 175.328 0.323 0.000 1.017 32 H CA -0.814 55.301 56.048 0.111 0.000 1.237 32 H CB 0.596 30.373 29.762 0.025 0.000 1.409 32 H HN -0.049 nan 8.280 nan 0.000 0.488 33 W N 3.068 124.388 121.300 0.033 0.000 2.655 33 W HA 0.300 4.959 4.660 -0.001 0.000 0.358 33 W C -0.697 175.750 176.519 -0.120 0.000 1.100 33 W CA -0.678 56.644 57.345 -0.039 0.000 1.195 33 W CB 1.544 31.033 29.460 0.049 0.000 1.403 33 W HN 0.591 nan 8.180 nan 0.000 0.589 34 Q N 1.366 121.193 119.800 0.046 0.000 2.356 34 Q HA 0.894 5.234 4.340 -0.001 0.000 0.270 34 Q C -1.249 174.775 176.000 0.040 0.000 1.058 34 Q CA -1.183 54.615 55.803 -0.007 0.000 0.802 34 Q CB 2.494 31.172 28.738 -0.100 0.000 1.303 34 Q HN 0.404 nan 8.270 nan 0.000 0.444 35 A N 1.643 124.505 122.820 0.069 0.000 2.449 35 A HA 0.788 5.108 4.320 -0.001 0.000 0.302 35 A C -0.915 176.724 177.584 0.092 0.000 1.048 35 A CA -0.663 51.411 52.037 0.061 0.000 0.708 35 A CB 2.198 21.211 19.000 0.023 0.000 1.274 35 A HN 0.654 nan 8.150 nan 0.000 0.410 36 T N 1.901 116.496 114.554 0.069 0.000 2.807 36 T HA 0.563 4.913 4.350 -0.001 0.000 0.279 36 T C -0.982 173.702 174.700 -0.027 0.000 0.993 36 T CA -0.092 62.021 62.100 0.022 0.000 0.970 36 T CB 1.046 69.955 68.868 0.069 0.000 0.950 36 T HN 0.612 nan 8.240 nan 0.000 0.441 37 I N 3.482 124.026 120.570 -0.043 0.000 2.439 37 I HA 0.466 4.635 4.170 -0.001 0.000 0.285 37 I C -0.623 175.569 176.117 0.126 0.000 1.021 37 I CA -1.129 60.186 61.300 0.024 0.000 1.091 37 I CB 1.208 39.204 38.000 -0.006 0.000 1.242 37 I HN 0.659 nan 8.210 nan 0.000 0.439 38 M N 6.161 125.817 119.600 0.094 0.000 2.185 38 M HA 0.362 4.841 4.480 -0.001 0.000 0.357 38 M C 0.814 177.213 176.300 0.165 0.000 1.260 38 M CA -0.341 55.043 55.300 0.140 0.000 1.124 38 M CB 0.798 33.449 32.600 0.084 0.000 1.600 38 M HN 0.791 nan 8.290 nan 0.000 0.467 39 G N 4.210 113.175 108.800 0.275 0.000 2.340 39 G HA2 0.264 4.224 3.960 -0.001 0.000 0.245 39 G HA3 0.264 4.224 3.960 -0.001 0.000 0.245 39 G C -2.676 172.330 174.900 0.177 0.000 1.294 39 G CA -0.931 44.309 45.100 0.232 0.000 0.896 39 G HN 0.370 nan 8.290 nan 0.000 0.522 40 P HA -0.091 nan 4.420 nan 0.000 0.263 40 P C 1.026 178.400 177.300 0.124 0.000 1.168 40 P CA -0.109 63.062 63.100 0.119 0.000 0.759 40 P CB 0.599 32.371 31.700 0.121 0.000 0.782 41 N N 1.755 120.510 118.700 0.092 0.000 2.223 41 N HA -0.131 4.609 4.740 -0.001 0.000 0.185 41 N C 0.132 175.686 175.510 0.073 0.000 1.016 41 N CA 1.364 54.462 53.050 0.080 0.000 0.863 41 N CB -0.025 38.498 38.487 0.060 0.000 0.983 41 N HN 0.458 nan 8.380 nan 0.000 0.429 42 D N 0.134 120.576 120.400 0.070 0.000 2.894 42 D HA 0.110 4.749 4.640 -0.001 0.000 0.273 42 D C -0.224 176.115 176.300 0.066 0.000 1.328 42 D CA 0.025 54.060 54.000 0.058 0.000 0.845 42 D CB 0.379 41.205 40.800 0.044 0.000 1.072 42 D HN 0.149 nan 8.370 nan 0.000 0.484 43 S N -0.646 115.108 115.700 0.090 0.000 2.634 43 S HA 0.537 5.007 4.470 -0.001 0.000 0.296 43 S C -2.124 172.496 174.600 0.034 0.000 1.104 43 S CA -1.110 57.148 58.200 0.097 0.000 0.920 43 S CB 2.946 66.274 63.200 0.213 0.000 1.111 43 S HN -0.209 nan 8.310 nan 0.000 0.493 44 P HA -0.035 nan 4.420 nan 0.000 0.231 44 P C 0.150 177.332 177.300 -0.196 0.000 1.158 44 P CA 0.952 63.926 63.100 -0.211 0.000 0.763 44 P CB -0.355 31.146 31.700 -0.331 0.000 0.805 45 Y N -0.611 119.778 120.300 0.149 0.000 2.468 45 Y HA 0.204 4.753 4.550 -0.001 0.000 0.268 45 Y C 1.613 177.647 175.900 0.223 0.000 1.177 45 Y CA -0.642 57.586 58.100 0.213 0.000 1.265 45 Y CB -0.369 38.148 38.460 0.095 0.000 1.103 45 Y HN 0.004 nan 8.280 nan 0.000 0.522 46 Q N 0.958 120.907 119.800 0.249 0.000 2.315 46 Q HA 0.227 4.567 4.340 -0.001 0.000 0.289 46 Q C 1.228 177.334 176.000 0.176 0.000 1.044 46 Q CA 1.384 57.300 55.803 0.189 0.000 0.920 46 Q CB 0.486 29.294 28.738 0.118 0.000 1.214 46 Q HN 0.695 nan 8.270 nan 0.000 0.392 47 G N 2.442 111.335 108.800 0.155 0.000 2.284 47 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.230 47 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.230 47 G C 0.327 175.291 174.900 0.106 0.000 1.021 47 G CA -0.145 45.022 45.100 0.111 0.000 0.619 47 G HN 1.006 nan 8.290 nan 0.000 0.510 48 G N -0.638 108.279 108.800 0.196 0.000 2.476 48 G HA2 0.609 4.569 3.960 -0.001 0.000 0.269 48 G HA3 0.609 4.569 3.960 -0.001 0.000 0.269 48 G C -0.556 174.356 174.900 0.020 0.000 1.195 48 G CA 0.384 45.518 45.100 0.057 0.000 0.843 48 G HN 1.185 nan 8.290 nan 0.000 0.545 49 V N 1.966 121.659 119.914 -0.368 0.000 2.444 49 V HA 0.697 4.816 4.120 -0.001 0.000 0.294 49 V C -1.363 174.325 176.094 -0.677 0.000 1.022 49 V CA -0.892 61.213 62.300 -0.326 0.000 0.850 49 V CB 0.872 32.496 31.823 -0.333 0.000 0.992 49 V HN 0.489 nan 8.190 nan 0.000 0.426 50 F N 6.621 126.392 119.950 -0.298 0.000 2.482 50 F HA 0.670 5.196 4.527 -0.001 0.000 0.331 50 F C -0.305 175.279 175.800 -0.360 0.000 1.115 50 F CA -0.998 56.905 58.000 -0.162 0.000 0.955 50 F CB 1.418 40.616 39.000 0.330 0.000 1.136 50 F HN 0.305 nan 8.300 nan 0.000 0.452 51 F N 3.087 123.155 119.950 0.196 0.000 2.397 51 F HA 0.746 5.272 4.527 -0.001 0.000 0.331 51 F C -0.476 175.288 175.800 -0.060 0.000 1.090 51 F CA -0.931 57.095 58.000 0.044 0.000 1.065 51 F CB 1.208 40.233 39.000 0.042 0.000 1.184 51 F HN 0.110 nan 8.300 nan 0.000 0.499 52 L N 1.083 122.336 121.223 0.050 0.000 2.409 52 L HA 0.592 4.931 4.340 -0.001 0.000 0.262 52 L C -0.393 176.482 176.870 0.009 0.000 0.992 52 L CA -0.428 54.354 54.840 -0.097 0.000 0.817 52 L CB 2.467 44.318 42.059 -0.348 0.000 1.350 52 L HN 0.495 nan 8.230 nan 0.000 0.411 53 T N 2.740 117.316 114.554 0.036 0.000 2.824 53 T HA 0.772 5.121 4.350 -0.001 0.000 0.280 53 T C -0.422 174.304 174.700 0.044 0.000 0.995 53 T CA -0.191 61.964 62.100 0.091 0.000 1.009 53 T CB 0.943 69.934 68.868 0.204 0.000 0.955 53 T HN 0.276 nan 8.240 nan 0.000 0.452 54 I N 2.579 123.151 120.570 0.002 0.000 2.498 54 I HA 0.366 4.536 4.170 -0.001 0.000 0.290 54 I C -0.783 175.171 176.117 -0.272 0.000 1.032 54 I CA -0.791 60.412 61.300 -0.161 0.000 1.073 54 I CB 1.692 39.540 38.000 -0.253 0.000 1.251 54 I HN 0.644 nan 8.210 nan 0.000 0.426 55 H N 5.420 124.342 119.070 -0.247 0.000 2.800 55 H HA 0.421 4.977 4.556 0.000 0.000 0.322 55 H C -1.051 174.117 175.328 -0.267 0.000 0.979 55 H CA -0.356 55.600 56.048 -0.153 0.000 1.277 55 H CB 1.061 30.750 29.762 -0.122 0.000 1.484 55 H HN 0.304 nan 8.280 nan 0.000 0.512 56 F N 5.234 125.119 119.950 -0.109 0.000 2.495 56 F HA 0.184 4.710 4.527 -0.001 0.000 0.365 56 F C -1.588 174.243 175.800 0.051 0.000 1.090 56 F CA -1.816 56.035 58.000 -0.248 0.000 1.235 56 F CB 0.485 39.142 39.000 -0.573 0.000 1.119 56 F HN 0.395 nan 8.300 nan 0.000 0.562 57 P HA 0.010 nan 4.420 nan 0.000 0.272 57 P C 0.068 177.581 177.300 0.356 0.000 1.223 57 P CA -0.197 63.030 63.100 0.212 0.000 0.784 57 P CB 0.633 32.414 31.700 0.135 0.000 0.923 58 T N -0.317 114.398 114.554 0.268 0.000 3.400 58 T HA -0.021 4.329 4.350 -0.001 0.000 0.254 58 T C 0.571 175.444 174.700 0.288 0.000 1.153 58 T CA 0.989 63.257 62.100 0.281 0.000 1.012 58 T CB -0.699 68.226 68.868 0.096 0.000 0.994 58 T HN 0.523 nan 8.240 nan 0.000 0.555 59 D N -0.239 120.349 120.400 0.314 0.000 2.594 59 D HA 0.098 4.738 4.640 -0.001 0.000 0.256 59 D C -0.324 176.221 176.300 0.408 0.000 1.393 59 D CA -0.631 53.566 54.000 0.328 0.000 0.797 59 D CB 0.069 41.024 40.800 0.258 0.000 1.110 59 D HN 0.237 nan 8.370 nan 0.000 0.495 60 Y N 1.881 122.316 120.300 0.225 0.000 2.805 60 Y HA 0.132 4.681 4.550 -0.001 0.000 0.337 60 Y C -1.682 174.251 175.900 0.056 0.000 1.252 60 Y CA -0.967 57.215 58.100 0.137 0.000 1.515 60 Y CB 0.942 39.455 38.460 0.088 0.000 1.305 60 Y HN 0.064 nan 8.280 nan 0.000 0.600 61 P HA 0.060 nan 4.420 nan 0.000 0.254 61 P C 0.078 177.182 177.300 -0.328 0.000 1.494 61 P CA 0.445 62.995 63.100 -0.916 0.000 0.961 61 P CB -0.369 30.688 31.700 -1.072 0.000 1.493 62 F N 0.335 120.367 119.950 0.136 0.000 2.811 62 F HA 0.197 4.723 4.527 -0.001 0.000 0.301 62 F C 1.233 177.221 175.800 0.314 0.000 1.151 62 F CA 0.478 58.608 58.000 0.216 0.000 1.412 62 F CB 0.113 39.179 39.000 0.110 0.000 1.113 62 F HN -0.218 nan 8.300 nan 0.000 0.579 63 K N 1.135 121.745 120.400 0.350 0.000 2.422 63 K HA 0.324 4.644 4.320 -0.001 0.000 0.251 63 K C -2.777 173.586 176.600 -0.395 0.000 0.933 63 K CA -2.027 54.293 56.287 0.054 0.000 0.798 63 K CB 2.582 35.136 32.500 0.089 0.000 1.238 63 K HN -0.293 nan 8.250 nan 0.000 0.428 64 P HA 0.175 nan 4.420 nan 0.000 0.274 64 P C -2.653 174.213 177.300 -0.723 0.000 1.237 64 P CA -1.402 60.673 63.100 -1.708 0.000 0.793 64 P CB 0.264 31.089 31.700 -1.458 0.000 0.977 65 P HA 0.183 nan 4.420 nan 0.000 0.276 65 P C -0.533 176.532 177.300 -0.391 0.000 1.244 65 P CA -0.245 62.522 63.100 -0.555 0.000 0.801 65 P CB 0.641 31.809 31.700 -0.887 0.000 1.006 66 K N 1.382 121.615 120.400 -0.279 0.000 2.267 66 K HA 0.366 4.686 4.320 -0.001 0.000 0.282 66 K C -0.497 176.020 176.600 -0.139 0.000 1.078 66 K CA -0.568 55.624 56.287 -0.158 0.000 0.903 66 K CB 0.649 33.102 32.500 -0.078 0.000 1.111 66 K HN 0.252 nan 8.250 nan 0.000 0.475 67 V N 1.654 121.489 119.914 -0.131 0.000 2.495 67 V HA 0.763 4.882 4.120 -0.001 0.000 0.298 67 V C -0.219 175.847 176.094 -0.046 0.000 1.031 67 V CA -0.995 61.240 62.300 -0.108 0.000 0.871 67 V CB 1.611 33.350 31.823 -0.140 0.000 0.988 67 V HN 0.813 nan 8.190 nan 0.000 0.432 68 A N 3.445 126.251 122.820 -0.023 0.000 2.574 68 A HA 0.815 5.135 4.320 -0.001 0.000 0.297 68 A C -1.312 176.301 177.584 0.049 0.000 1.062 68 A CA -0.494 51.569 52.037 0.043 0.000 0.686 68 A CB 1.172 20.212 19.000 0.066 0.000 1.285 68 A HN 0.561 nan 8.150 nan 0.000 0.403 69 F N 1.215 121.189 119.950 0.040 0.000 2.456 69 F HA 0.347 4.873 4.527 -0.001 0.000 0.358 69 F C 1.658 177.520 175.800 0.103 0.000 1.095 69 F CA 1.050 59.095 58.000 0.075 0.000 1.216 69 F CB 1.734 40.767 39.000 0.054 0.000 1.125 69 F HN 0.641 nan 8.300 nan 0.000 0.549 70 T N 1.247 116.000 114.554 0.332 0.000 3.040 70 T HA 0.020 4.369 4.350 -0.001 0.000 0.252 70 T C 0.646 175.526 174.700 0.300 0.000 1.064 70 T CA 0.622 62.880 62.100 0.264 0.000 1.110 70 T CB 0.072 69.076 68.868 0.227 0.000 0.921 70 T HN 0.450 nan 8.240 nan 0.000 0.480 71 T N 2.479 117.293 114.554 0.433 0.000 2.882 71 T HA 0.396 4.745 4.350 -0.001 0.000 0.287 71 T C 0.067 174.942 174.700 0.293 0.000 0.992 71 T CA -0.533 61.778 62.100 0.350 0.000 1.076 71 T CB 1.564 70.628 68.868 0.326 0.000 0.961 71 T HN 0.107 nan 8.240 nan 0.000 0.490 72 R N 2.165 122.735 120.500 0.117 0.000 2.543 72 R HA 0.588 4.927 4.340 -0.001 0.000 0.277 72 R C -0.603 175.849 176.300 0.253 0.000 1.074 72 R CA -0.070 56.028 56.100 -0.004 0.000 1.076 72 R CB 0.260 30.231 30.300 -0.548 0.000 0.993 72 R HN 0.650 nan 8.270 nan 0.000 0.459 73 I N 2.846 123.605 120.570 0.316 0.000 2.775 73 I HA 0.174 4.344 4.170 -0.001 0.000 0.295 73 I C -1.771 174.608 176.117 0.436 0.000 1.287 73 I CA -1.008 60.554 61.300 0.436 0.000 1.029 73 I CB 1.589 39.572 38.000 -0.028 0.000 1.282 73 I HN 0.669 nan 8.210 nan 0.000 0.426 74 Y N 7.544 127.963 120.300 0.198 0.000 2.556 74 Y HA 0.448 4.998 4.550 -0.001 0.000 0.352 74 Y C -0.827 175.015 175.900 -0.096 0.000 1.006 74 Y CA 0.303 58.175 58.100 -0.380 0.000 1.277 74 Y CB -0.112 37.782 38.460 -0.943 0.000 1.136 74 Y HN 0.458 nan 8.280 nan 0.000 0.523 75 H N 7.648 126.479 119.070 -0.399 0.000 3.086 75 H HA 0.226 4.781 4.556 -0.001 0.000 0.353 75 H C -2.460 172.704 175.328 -0.272 0.000 1.134 75 H CA -1.824 54.089 56.048 -0.225 0.000 1.248 75 H CB 3.032 32.688 29.762 -0.177 0.000 1.878 75 H HN 0.318 nan 8.280 nan 0.000 0.527 76 P HA -0.063 nan 4.420 nan 0.000 0.222 76 P C -0.093 177.152 177.300 -0.092 0.000 1.147 76 P CA 1.035 63.958 63.100 -0.295 0.000 0.790 76 P CB 0.450 31.924 31.700 -0.376 0.000 0.780 77 N N -0.506 118.290 118.700 0.159 0.000 2.273 77 N HA 0.283 5.022 4.740 -0.001 0.000 0.231 77 N C -0.110 175.462 175.510 0.104 0.000 1.134 77 N CA -0.075 53.069 53.050 0.157 0.000 0.856 77 N CB 0.285 38.888 38.487 0.193 0.000 1.068 77 N HN 0.154 nan 8.380 nan 0.000 0.510 78 I N 1.143 121.763 120.570 0.082 0.000 2.571 78 I HA 0.169 4.338 4.170 -0.001 0.000 0.286 78 I C -1.028 175.087 176.117 -0.003 0.000 1.134 78 I CA -1.069 60.224 61.300 -0.012 0.000 1.052 78 I CB 1.440 39.333 38.000 -0.179 0.000 1.237 78 I HN 0.096 nan 8.210 nan 0.000 0.435 79 N N 3.397 122.107 118.700 0.017 0.000 2.405 79 N HA 0.182 4.922 4.740 -0.001 0.000 0.269 79 N C 0.974 176.514 175.510 0.050 0.000 1.249 79 N CA -0.329 52.740 53.050 0.031 0.000 0.974 79 N CB 0.482 38.986 38.487 0.028 0.000 1.204 79 N HN 0.533 nan 8.380 nan 0.000 0.565 80 S N -0.950 114.786 115.700 0.059 0.000 2.400 80 S HA -0.150 4.320 4.470 -0.001 0.000 0.232 80 S C 1.028 175.649 174.600 0.035 0.000 1.025 80 S CA 0.743 58.973 58.200 0.050 0.000 0.993 80 S CB -0.571 62.654 63.200 0.041 0.000 0.808 80 S HN 0.617 nan 8.310 nan 0.000 0.478 81 N N 1.451 120.174 118.700 0.038 0.000 2.521 81 N HA 0.121 4.860 4.740 -0.001 0.000 0.188 81 N C 1.343 176.893 175.510 0.066 0.000 1.146 81 N CA 0.832 53.906 53.050 0.040 0.000 0.893 81 N CB 0.096 38.601 38.487 0.030 0.000 0.975 81 N HN 0.728 nan 8.380 nan 0.000 0.451 82 G N 0.057 108.908 108.800 0.084 0.000 2.179 82 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 82 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 82 G C 0.106 175.093 174.900 0.145 0.000 0.977 82 G CA 0.303 45.492 45.100 0.150 0.000 0.641 82 G HN 0.335 nan 8.290 nan 0.000 0.533 83 S N 0.188 115.938 115.700 0.083 0.000 2.558 83 S HA 0.454 4.924 4.470 -0.001 0.000 0.288 83 S C 0.526 175.167 174.600 0.068 0.000 1.318 83 S CA 0.361 58.598 58.200 0.061 0.000 1.056 83 S CB 0.904 64.125 63.200 0.034 0.000 0.853 83 S HN 0.464 nan 8.310 nan 0.000 0.505 84 I N 1.667 122.274 120.570 0.061 0.000 2.406 84 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 84 I C -0.234 175.899 176.117 0.027 0.000 0.999 84 I CA -0.512 60.820 61.300 0.055 0.000 1.124 84 I CB 1.512 39.558 38.000 0.077 0.000 1.289 84 I HN 0.559 nan 8.210 nan 0.000 0.441 85 C N 8.169 127.483 119.300 0.023 0.000 2.158 85 C HA 0.589 5.048 4.460 -0.001 0.000 0.350 85 C C -0.448 174.555 174.990 0.021 0.000 1.064 85 C CA -0.211 58.819 59.018 0.020 0.000 1.507 85 C CB -1.214 26.538 27.740 0.020 0.000 1.934 85 C HN 0.577 nan 8.230 nan 0.000 0.479 86 L N 5.506 126.743 121.223 0.022 0.000 2.491 86 L HA 0.431 4.771 4.340 -0.001 0.000 0.267 86 L C 0.451 177.345 176.870 0.040 0.000 0.971 86 L CA 0.344 55.200 54.840 0.028 0.000 0.857 86 L CB 1.387 43.461 42.059 0.025 0.000 1.226 86 L HN 0.548 nan 8.230 nan 0.000 0.408 87 D N 2.625 123.051 120.400 0.043 0.000 2.263 87 D HA -0.155 4.485 4.640 -0.001 0.000 0.208 87 D C 1.821 178.176 176.300 0.091 0.000 0.971 87 D CA 1.157 55.190 54.000 0.056 0.000 0.867 87 D CB 0.278 41.105 40.800 0.045 0.000 0.929 87 D HN 0.574 nan 8.370 nan 0.000 0.492 88 I N 0.133 120.763 120.570 0.098 0.000 2.614 88 I HA -0.102 4.068 4.170 -0.001 0.000 0.258 88 I C 1.366 177.637 176.117 0.257 0.000 1.189 88 I CA 0.932 62.328 61.300 0.160 0.000 1.462 88 I CB 0.129 38.204 38.000 0.125 0.000 1.092 88 I HN 0.061 nan 8.210 nan 0.000 0.442 89 L N -0.500 120.807 121.223 0.140 0.000 2.612 89 L HA 0.105 4.444 4.340 -0.001 0.000 0.230 89 L C 1.808 178.692 176.870 0.023 0.000 1.140 89 L CA 0.246 55.123 54.840 0.062 0.000 0.896 89 L CB -0.189 41.867 42.059 -0.005 0.000 1.065 89 L HN 0.244 nan 8.230 nan 0.000 0.447 90 R N -2.209 118.351 120.500 0.101 0.000 3.040 90 R HA 0.140 4.480 4.340 -0.001 0.000 0.097 90 R C 1.772 178.163 176.300 0.153 0.000 0.899 90 R CA 0.338 56.486 56.100 0.081 0.000 0.710 90 R CB -0.150 30.175 30.300 0.043 0.000 0.643 90 R HN -0.173 nan 8.270 nan 0.000 0.353 91 S N 0.932 116.698 115.700 0.110 0.000 2.382 91 S HA -0.112 4.358 4.470 -0.001 0.000 0.228 91 S C 1.175 175.847 174.600 0.120 0.000 1.027 91 S CA 1.251 59.515 58.200 0.107 0.000 0.991 91 S CB -0.095 63.145 63.200 0.066 0.000 0.823 91 S HN 0.263 nan 8.310 nan 0.000 0.469 92 Q N 0.259 120.129 119.800 0.115 0.000 2.265 92 Q HA 0.131 4.470 4.340 -0.001 0.000 0.217 92 Q C -0.440 175.632 176.000 0.120 0.000 0.916 92 Q CA -0.156 55.699 55.803 0.086 0.000 0.948 92 Q CB -0.121 28.653 28.738 0.060 0.000 1.020 92 Q HN 0.554 nan 8.270 nan 0.000 0.462 93 W N 0.034 121.336 121.300 0.004 0.000 2.261 93 W HA 0.479 5.139 4.660 0.000 0.000 0.323 93 W C -0.514 176.002 176.519 -0.004 0.000 1.243 93 W CA -0.252 57.095 57.345 0.003 0.000 1.210 93 W CB 1.226 30.694 29.460 0.014 0.000 1.149 93 W HN -0.014 nan 8.180 nan 0.000 0.562 94 S N 5.228 120.118 115.700 -1.350 0.000 2.536 94 S HA 0.380 4.849 4.470 -0.001 0.000 0.271 94 S C -2.085 171.709 174.600 -1.344 0.000 1.134 94 S CA -1.312 56.292 58.200 -0.993 0.000 0.897 94 S CB 2.211 65.092 63.200 -0.532 0.000 1.094 94 S HN 0.291 nan 8.310 nan 0.000 0.473 95 P HA 0.090 nan 4.420 nan 0.000 0.225 95 P C 0.893 177.880 177.300 -0.522 0.000 1.148 95 P CA 0.858 63.601 63.100 -0.595 0.000 0.779 95 P CB 0.090 31.508 31.700 -0.471 0.000 0.780 96 A N -1.652 120.889 122.820 -0.466 0.000 2.167 96 A HA 0.027 4.346 4.320 -0.001 0.000 0.214 96 A C 0.775 178.174 177.584 -0.309 0.000 1.151 96 A CA 0.651 52.497 52.037 -0.318 0.000 0.735 96 A CB -0.835 18.021 19.000 -0.240 0.000 0.802 96 A HN 0.070 nan 8.150 nan 0.000 0.467 97 L N 0.384 121.321 121.223 -0.477 0.000 2.421 97 L HA 0.462 4.801 4.340 -0.001 0.000 0.263 97 L C 0.951 177.767 176.870 -0.090 0.000 1.122 97 L CA 0.548 55.193 54.840 -0.325 0.000 0.804 97 L CB 1.234 42.993 42.059 -0.501 0.000 1.150 97 L HN 0.363 nan 8.230 nan 0.000 0.457 98 T N -2.133 112.460 114.554 0.065 0.000 2.888 98 T HA 0.462 4.811 4.350 -0.001 0.000 0.288 98 T C 0.874 175.704 174.700 0.216 0.000 1.063 98 T CA -0.568 61.641 62.100 0.181 0.000 1.010 98 T CB 0.687 69.613 68.868 0.097 0.000 1.214 98 T HN 0.436 nan 8.240 nan 0.000 0.533 99 I N 1.112 121.800 120.570 0.197 0.000 2.676 99 I HA -0.090 4.079 4.170 -0.001 0.000 0.259 99 I C 2.503 178.681 176.117 0.102 0.000 1.194 99 I CA 1.331 62.696 61.300 0.108 0.000 1.473 99 I CB -0.078 37.933 38.000 0.019 0.000 1.096 99 I HN 0.860 nan 8.210 nan 0.000 0.443 100 S N 0.574 116.339 115.700 0.110 0.000 2.355 100 S HA -0.209 4.261 4.470 -0.001 0.000 0.222 100 S C 2.001 176.639 174.600 0.063 0.000 1.031 100 S CA 0.940 59.193 58.200 0.088 0.000 0.993 100 S CB -0.482 62.764 63.200 0.076 0.000 0.859 100 S HN 0.401 nan 8.310 nan 0.000 0.453 101 K N 0.713 121.150 120.400 0.061 0.000 2.148 101 K HA 0.066 4.386 4.320 -0.001 0.000 0.204 101 K C 2.115 178.746 176.600 0.052 0.000 1.050 101 K CA 1.163 57.477 56.287 0.045 0.000 0.942 101 K CB -0.475 32.044 32.500 0.031 0.000 0.724 101 K HN 0.260 nan 8.250 nan 0.000 0.446 102 V N 2.029 121.987 119.914 0.074 0.000 2.427 102 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 102 V C 2.185 178.291 176.094 0.020 0.000 1.051 102 V CA 1.448 63.785 62.300 0.062 0.000 1.048 102 V CB -0.403 31.461 31.823 0.068 0.000 0.666 102 V HN 0.283 nan 8.190 nan 0.000 0.456 103 L N -0.930 120.305 121.223 0.021 0.000 1.976 103 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 103 L C 2.538 179.408 176.870 0.001 0.000 1.071 103 L CA 1.377 56.218 54.840 0.002 0.000 0.746 103 L CB -0.714 41.359 42.059 0.023 0.000 0.890 103 L HN 0.277 nan 8.230 nan 0.000 0.432 104 L N -0.391 120.841 121.223 0.015 0.000 2.013 104 L HA -0.276 4.064 4.340 -0.001 0.000 0.212 104 L C 2.790 179.665 176.870 0.009 0.000 1.073 104 L CA 1.942 56.790 54.840 0.013 0.000 0.753 104 L CB -1.328 40.742 42.059 0.019 0.000 0.890 104 L HN 0.313 nan 8.230 nan 0.000 0.432 105 S N -0.624 115.084 115.700 0.013 0.000 2.419 105 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 105 S C 1.944 176.544 174.600 -0.000 0.000 1.016 105 S CA 0.823 59.031 58.200 0.013 0.000 0.974 105 S CB 0.037 63.253 63.200 0.027 0.000 0.786 105 S HN 0.315 nan 8.310 nan 0.000 0.492 106 I N 0.182 120.744 120.570 -0.013 0.000 2.400 106 I HA -0.109 4.061 4.170 -0.001 0.000 0.248 106 I C 2.341 178.431 176.117 -0.045 0.000 1.109 106 I CA 0.464 61.746 61.300 -0.030 0.000 1.425 106 I CB -0.378 37.594 38.000 -0.047 0.000 1.094 106 I HN 0.373 nan 8.210 nan 0.000 0.425 107 C N 0.834 120.114 119.300 -0.035 0.000 2.413 107 C HA -0.159 4.301 4.460 -0.001 0.000 0.276 107 C C 3.251 178.230 174.990 -0.020 0.000 1.248 107 C CA 1.571 60.569 59.018 -0.035 0.000 1.742 107 C CB -1.119 26.614 27.740 -0.012 0.000 2.017 107 C HN 0.623 nan 8.230 nan 0.000 0.481 108 S N 0.872 116.570 115.700 -0.003 0.000 2.423 108 S HA -0.117 4.352 4.470 -0.001 0.000 0.231 108 S C 1.640 176.252 174.600 0.020 0.000 1.014 108 S CA 1.039 59.248 58.200 0.015 0.000 0.965 108 S CB -0.546 62.664 63.200 0.017 0.000 0.785 108 S HN 0.464 nan 8.310 nan 0.000 0.495 109 L N 0.946 122.166 121.223 -0.005 0.000 2.156 109 L HA 0.181 4.520 4.340 -0.001 0.000 0.208 109 L C 2.109 179.005 176.870 0.043 0.000 1.095 109 L CA 1.243 56.087 54.840 0.006 0.000 0.770 109 L CB -0.654 41.372 42.059 -0.054 0.000 0.914 109 L HN 0.248 nan 8.230 nan 0.000 0.439 110 L N -1.147 120.036 121.223 -0.067 0.000 2.141 110 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 110 L C 2.484 179.465 176.870 0.186 0.000 1.094 110 L CA 1.322 56.114 54.840 -0.080 0.000 0.763 110 L CB -1.468 40.398 42.059 -0.322 0.000 0.908 110 L HN 0.413 nan 8.230 nan 0.000 0.437 111 C N -1.108 118.268 119.300 0.127 0.000 2.467 111 C HA -0.008 4.451 4.460 -0.001 0.000 0.279 111 C C 0.982 176.053 174.990 0.135 0.000 1.347 111 C CA -0.179 58.927 59.018 0.147 0.000 1.748 111 C CB -0.350 27.445 27.740 0.092 0.000 1.977 111 C HN 0.417 nan 8.230 nan 0.000 0.501 112 D N 0.357 120.821 120.400 0.107 0.000 2.363 112 D HA 0.284 4.924 4.640 -0.001 0.000 0.258 112 D C -2.467 173.855 176.300 0.036 0.000 1.259 112 D CA -1.065 52.980 54.000 0.076 0.000 0.921 112 D CB 1.222 42.057 40.800 0.058 0.000 1.201 112 D HN 0.157 nan 8.370 nan 0.000 0.524 113 P HA 0.186 nan 4.420 nan 0.000 0.274 113 P C -0.624 176.514 177.300 -0.270 0.000 1.246 113 P CA -0.512 62.455 63.100 -0.221 0.000 0.795 113 P CB 0.843 32.094 31.700 -0.749 0.000 1.006 114 N N 2.117 120.701 118.700 -0.194 0.000 2.955 114 N HA 0.132 4.872 4.740 -0.001 0.000 0.242 114 N C -1.580 173.828 175.510 -0.170 0.000 1.123 114 N CA -1.417 51.556 53.050 -0.129 0.000 0.949 114 N CB 0.640 39.100 38.487 -0.046 0.000 1.214 114 N HN 0.355 nan 8.380 nan 0.000 0.504 115 P HA -0.093 nan 4.420 nan 0.000 0.231 115 P C 0.312 177.585 177.300 -0.044 0.000 1.158 115 P CA 0.887 63.901 63.100 -0.143 0.000 0.763 115 P CB 0.643 32.361 31.700 0.030 0.000 0.805 116 D N 0.833 121.214 120.400 -0.031 0.000 2.194 116 D HA -0.080 4.559 4.640 -0.001 0.000 0.204 116 D C 0.261 176.552 176.300 -0.015 0.000 0.964 116 D CA 1.258 55.252 54.000 -0.011 0.000 0.846 116 D CB -0.104 40.694 40.800 -0.002 0.000 0.962 116 D HN 0.447 nan 8.370 nan 0.000 0.490 117 D N 0.540 120.925 120.400 -0.025 0.000 2.434 117 D HA 0.186 4.826 4.640 -0.001 0.000 0.275 117 D C -2.646 173.637 176.300 -0.028 0.000 1.172 117 D CA -1.977 52.013 54.000 -0.017 0.000 0.916 117 D CB 1.217 42.012 40.800 -0.008 0.000 1.041 117 D HN -0.043 nan 8.370 nan 0.000 0.501 118 P HA 0.040 nan 4.420 nan 0.000 0.276 118 P C 0.153 177.437 177.300 -0.027 0.000 1.230 118 P CA -0.686 62.386 63.100 -0.046 0.000 0.776 118 P CB 1.992 33.665 31.700 -0.046 0.000 0.888 119 L N 4.228 125.435 121.223 -0.026 0.000 2.416 119 L HA 0.143 4.483 4.340 -0.001 0.000 0.216 119 L C 0.356 177.216 176.870 -0.017 0.000 1.098 119 L CA 1.018 55.852 54.840 -0.010 0.000 0.840 119 L CB 0.365 42.426 42.059 0.003 0.000 0.981 119 L HN 0.102 nan 8.230 nan 0.000 0.462 120 V N 0.644 120.534 119.914 -0.041 0.000 2.439 120 V HA 0.280 4.400 4.120 -0.001 0.000 0.277 120 V C -1.641 174.419 176.094 -0.057 0.000 1.008 120 V CA -0.957 61.314 62.300 -0.048 0.000 0.846 120 V CB 1.211 32.984 31.823 -0.083 0.000 1.031 120 V HN -0.012 nan 8.190 nan 0.000 0.441 121 P HA -0.230 nan 4.420 nan 0.000 0.215 121 P C 1.677 178.970 177.300 -0.012 0.000 1.163 121 P CA 1.389 64.479 63.100 -0.016 0.000 0.894 121 P CB 0.500 32.199 31.700 -0.001 0.000 0.791 122 E N -0.214 119.983 120.200 -0.005 0.000 2.110 122 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 122 E C 1.812 178.412 176.600 -0.000 0.000 0.988 122 E CA 1.309 57.716 56.400 0.012 0.000 0.804 122 E CB -1.145 28.575 29.700 0.034 0.000 0.745 122 E HN 0.205 nan 8.360 nan 0.000 0.458 123 I N 0.065 120.582 120.570 -0.088 0.000 2.546 123 I HA -0.142 4.028 4.170 -0.001 0.000 0.255 123 I C 2.264 178.366 176.117 -0.025 0.000 1.163 123 I CA 0.791 61.974 61.300 -0.194 0.000 1.457 123 I CB -0.361 37.296 38.000 -0.572 0.000 1.092 123 I HN 0.175 nan 8.210 nan 0.000 0.434 124 A N 0.874 123.671 122.820 -0.039 0.000 1.929 124 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 124 A C 2.461 180.099 177.584 0.089 0.000 1.176 124 A CA 1.163 53.196 52.037 -0.007 0.000 0.628 124 A CB -0.473 18.502 19.000 -0.041 0.000 0.816 124 A HN 0.294 nan 8.150 nan 0.000 0.444 125 R N 0.313 120.853 120.500 0.066 0.000 2.075 125 R HA -0.133 4.207 4.340 -0.001 0.000 0.230 125 R C 2.216 178.578 176.300 0.103 0.000 1.140 125 R CA 1.986 58.129 56.100 0.071 0.000 0.928 125 R CB -0.606 29.723 30.300 0.048 0.000 0.834 125 R HN 0.644 nan 8.270 nan 0.000 0.429 126 I N -1.289 119.358 120.570 0.128 0.000 2.399 126 I HA -0.273 3.896 4.170 -0.001 0.000 0.254 126 I C 2.243 178.485 176.117 0.210 0.000 1.146 126 I CA 1.585 62.978 61.300 0.155 0.000 1.412 126 I CB -0.693 37.419 38.000 0.186 0.000 1.076 126 I HN 0.233 nan 8.210 nan 0.000 0.432 127 Y N 2.277 122.660 120.300 0.138 0.000 2.114 127 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 127 Y C 2.466 178.303 175.900 -0.104 0.000 1.143 127 Y CA 1.819 59.898 58.100 -0.036 0.000 1.135 127 Y CB -0.210 38.124 38.460 -0.211 0.000 0.980 127 Y HN 0.040 nan 8.280 nan 0.000 0.499 128 K N -0.993 119.411 120.400 0.006 0.000 2.155 128 K HA -0.082 4.237 4.320 -0.001 0.000 0.203 128 K C 1.817 178.355 176.600 -0.103 0.000 1.052 128 K CA 1.757 57.991 56.287 -0.089 0.000 0.948 128 K CB -0.192 32.329 32.500 0.034 0.000 0.728 128 K HN 0.522 nan 8.250 nan 0.000 0.448 129 T N -2.551 111.976 114.554 -0.045 0.000 3.022 129 T HA 0.030 4.380 4.350 -0.001 0.000 0.250 129 T C 0.236 174.914 174.700 -0.037 0.000 1.060 129 T CA 0.083 62.162 62.100 -0.035 0.000 1.013 129 T CB 0.348 69.214 68.868 -0.004 0.000 0.982 129 T HN -0.074 nan 8.240 nan 0.000 0.508 130 D N 0.189 120.569 120.400 -0.034 0.000 3.449 130 D HA 0.272 4.912 4.640 -0.001 0.000 0.262 130 D C 0.935 177.234 176.300 -0.001 0.000 1.343 130 D CA -0.436 53.554 54.000 -0.018 0.000 0.787 130 D CB 0.218 41.025 40.800 0.012 0.000 1.412 130 D HN -0.023 nan 8.370 nan 0.000 0.652 131 R N 0.085 120.532 120.500 -0.090 0.000 2.139 131 R HA -0.105 4.234 4.340 -0.001 0.000 0.243 131 R C 1.372 177.685 176.300 0.020 0.000 1.145 131 R CA 1.410 57.446 56.100 -0.106 0.000 0.976 131 R CB 0.263 30.376 30.300 -0.311 0.000 0.866 131 R HN 0.399 nan 8.270 nan 0.000 0.449 132 E N -0.252 119.943 120.200 -0.007 0.000 2.204 132 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 132 E C 1.714 178.329 176.600 0.026 0.000 0.989 132 E CA 0.878 57.283 56.400 0.007 0.000 0.824 132 E CB 0.140 29.831 29.700 -0.013 0.000 0.756 132 E HN 0.048 nan 8.360 nan 0.000 0.477 133 K N 0.335 120.758 120.400 0.038 0.000 2.116 133 K HA -0.161 4.158 4.320 -0.001 0.000 0.203 133 K C 1.843 178.464 176.600 0.034 0.000 1.052 133 K CA 0.874 57.174 56.287 0.022 0.000 0.952 133 K CB -0.424 32.092 32.500 0.026 0.000 0.729 133 K HN 0.101 nan 8.250 nan 0.000 0.446 134 Y N 1.573 121.869 120.300 -0.006 0.000 2.128 134 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 134 Y C 1.580 177.476 175.900 -0.006 0.000 1.154 134 Y CA 2.159 60.299 58.100 0.066 0.000 1.149 134 Y CB -0.410 38.114 38.460 0.106 0.000 0.976 134 Y HN 0.199 nan 8.280 nan 0.000 0.505 135 N N 0.376 119.228 118.700 0.252 0.000 2.166 135 N HA -0.153 4.586 4.740 -0.001 0.000 0.186 135 N C 1.916 177.387 175.510 -0.064 0.000 1.019 135 N CA 1.428 54.536 53.050 0.098 0.000 0.856 135 N CB -0.328 38.205 38.487 0.076 0.000 0.993 135 N HN 0.475 nan 8.380 nan 0.000 0.426 136 R N 0.858 121.318 120.500 -0.068 0.000 2.080 136 R HA -0.015 4.324 4.340 -0.001 0.000 0.236 136 R C 2.356 178.549 176.300 -0.178 0.000 1.137 136 R CA 1.073 57.115 56.100 -0.097 0.000 0.943 136 R CB -0.429 29.825 30.300 -0.077 0.000 0.846 136 R HN 0.241 nan 8.270 nan 0.000 0.431 137 I N 0.551 120.931 120.570 -0.318 0.000 2.315 137 I HA -0.206 3.963 4.170 -0.001 0.000 0.248 137 I C 2.650 178.381 176.117 -0.643 0.000 1.117 137 I CA 1.050 62.010 61.300 -0.566 0.000 1.404 137 I CB -0.485 36.887 38.000 -1.048 0.000 1.071 137 I HN 0.194 nan 8.210 nan 0.000 0.419 138 A N 1.026 123.509 122.820 -0.562 0.000 1.933 138 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 138 A C 2.415 179.893 177.584 -0.177 0.000 1.175 138 A CA 1.447 53.267 52.037 -0.363 0.000 0.628 138 A CB -0.524 18.206 19.000 -0.450 0.000 0.814 138 A HN 0.325 nan 8.150 nan 0.000 0.444 139 R N -0.894 119.512 120.500 -0.157 0.000 2.115 139 R HA -0.079 4.260 4.340 -0.001 0.000 0.226 139 R C 2.217 178.532 176.300 0.025 0.000 1.100 139 R CA 1.230 57.303 56.100 -0.045 0.000 0.980 139 R CB -0.180 30.092 30.300 -0.047 0.000 0.875 139 R HN 0.800 nan 8.270 nan 0.000 0.445 140 E N -0.027 120.172 120.200 -0.002 0.000 2.072 140 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 140 E C 1.316 178.053 176.600 0.228 0.000 0.982 140 E CA 0.881 57.323 56.400 0.071 0.000 0.803 140 E CB 0.035 29.761 29.700 0.043 0.000 0.755 140 E HN 0.265 nan 8.360 nan 0.000 0.453 141 W N 1.153 122.465 121.300 0.020 0.000 2.388 141 W HA -0.065 4.595 4.660 -0.001 0.000 0.294 141 W C 2.403 179.051 176.519 0.215 0.000 1.212 141 W CA 1.430 58.894 57.345 0.197 0.000 1.271 141 W CB -1.005 28.678 29.460 0.371 0.000 1.126 141 W HN 0.108 nan 8.180 nan 0.000 0.535 142 T N 0.161 114.974 114.554 0.433 0.000 2.699 142 T HA -0.314 4.036 4.350 -0.001 0.000 0.268 142 T C 1.684 176.471 174.700 0.144 0.000 1.036 142 T CA 2.110 64.420 62.100 0.350 0.000 1.147 142 T CB -0.317 68.761 68.868 0.351 0.000 0.862 142 T HN 0.084 nan 8.240 nan 0.000 0.446 143 Q N 0.998 120.851 119.800 0.088 0.000 2.123 143 Q HA -0.024 4.316 4.340 -0.001 0.000 0.199 143 Q C 1.929 177.871 176.000 -0.097 0.000 0.966 143 Q CA 1.576 57.379 55.803 -0.001 0.000 0.845 143 Q CB -0.109 28.627 28.738 -0.002 0.000 0.907 143 Q HN 0.237 nan 8.270 nan 0.000 0.439 144 K N -1.103 119.172 120.400 -0.209 0.000 2.167 144 K HA 0.001 4.320 4.320 -0.001 0.000 0.203 144 K C 1.239 177.454 176.600 -0.641 0.000 1.052 144 K CA 1.232 57.203 56.287 -0.527 0.000 0.956 144 K CB -0.034 31.926 32.500 -0.899 0.000 0.735 144 K HN 0.315 nan 8.250 nan 0.000 0.451 145 Y N -1.817 118.477 120.300 -0.011 0.000 2.535 145 Y HA 0.388 4.938 4.550 -0.000 0.000 0.264 145 Y C 1.526 177.370 175.900 -0.094 0.000 1.087 145 Y CA 0.081 58.162 58.100 -0.032 0.000 1.285 145 Y CB 0.202 38.663 38.460 0.001 0.000 1.200 145 Y HN -0.055 nan 8.280 nan 0.000 0.514 146 A N -0.524 122.270 122.820 -0.045 0.000 2.390 146 A HA 0.341 4.661 4.320 -0.001 0.000 0.232 146 A C 0.734 178.196 177.584 -0.204 0.000 1.233 146 A CA 0.017 51.858 52.037 -0.327 0.000 0.907 146 A CB -0.125 18.329 19.000 -0.909 0.000 0.967 146 A HN 0.019 nan 8.150 nan 0.000 0.512 147 M N 0.000 119.548 119.600 -0.086 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 147 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 147 M CB 0.000 32.584 32.600 -0.028 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411