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 1ofk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKHDRFKHL DATA SEQUENCE KTEAEMKASE DLKKLGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.002 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 1 V N 1.801 121.709 119.914 -0.010 0.000 2.668 1 V HA 0.544 4.664 4.120 -0.001 0.000 0.304 1 V C -0.992 175.085 176.094 -0.028 0.000 1.071 1 V CA -0.580 61.726 62.300 0.010 0.000 0.894 1 V CB 2.019 33.853 31.823 0.019 0.000 1.008 1 V HN 0.720 nan 8.190 nan 0.000 0.425 2 L N 3.660 124.853 121.223 -0.049 0.000 2.375 2 L HA 0.586 4.925 4.340 -0.001 0.000 0.271 2 L C 0.898 177.714 176.870 -0.090 0.000 1.107 2 L CA 0.636 55.324 54.840 -0.255 0.000 0.806 2 L CB 1.834 43.360 42.059 -0.889 0.000 1.146 2 L HN 0.902 nan 8.230 nan 0.000 0.447 3 S N 0.486 116.121 115.700 -0.109 0.000 2.645 3 S HA 0.174 4.643 4.470 -0.001 0.000 0.266 3 S C 0.940 175.595 174.600 0.091 0.000 1.258 3 S CA -0.272 57.934 58.200 0.009 0.000 0.990 3 S CB 0.968 64.158 63.200 -0.016 0.000 0.967 3 S HN 0.632 nan 8.310 nan 0.000 0.556 4 E N 1.542 121.838 120.200 0.161 0.000 2.110 4 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 4 E C 1.982 178.676 176.600 0.156 0.000 0.988 4 E CA 1.834 58.369 56.400 0.224 0.000 0.804 4 E CB -1.139 28.647 29.700 0.145 0.000 0.745 4 E HN 0.851 nan 8.360 nan 0.000 0.458 5 G N 0.180 109.022 108.800 0.070 0.000 2.422 5 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.218 5 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.218 5 G C 1.428 176.334 174.900 0.010 0.000 1.146 5 G CA 0.834 45.956 45.100 0.035 0.000 0.769 5 G HN 0.363 nan 8.290 nan 0.000 0.547 6 E N -0.433 119.733 120.200 -0.058 0.000 2.072 6 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 6 E C 2.193 178.707 176.600 -0.144 0.000 0.985 6 E CA 0.689 56.995 56.400 -0.157 0.000 0.801 6 E CB -0.200 29.324 29.700 -0.292 0.000 0.750 6 E HN 0.705 nan 8.360 nan 0.000 0.452 7 W N 1.330 122.641 121.300 0.019 0.000 2.363 7 W HA -0.187 4.473 4.660 -0.000 0.000 0.296 7 W C 2.524 179.068 176.519 0.042 0.000 1.212 7 W CA 0.296 57.656 57.345 0.023 0.000 1.260 7 W CB 0.054 29.524 29.460 0.017 0.000 1.131 7 W HN 0.065 nan 8.180 nan 0.000 0.530 8 Q N 0.238 120.187 119.800 0.249 0.000 2.124 8 Q HA -0.148 4.192 4.340 -0.001 0.000 0.202 8 Q C 2.216 178.320 176.000 0.173 0.000 0.977 8 Q CA 1.322 57.234 55.803 0.182 0.000 0.850 8 Q CB -1.035 27.770 28.738 0.111 0.000 0.901 8 Q HN 0.454 nan 8.270 nan 0.000 0.429 9 L N -0.367 120.930 121.223 0.123 0.000 2.093 9 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 9 L C 2.384 179.374 176.870 0.200 0.000 1.085 9 L CA 0.674 55.591 54.840 0.128 0.000 0.755 9 L CB -0.442 41.645 42.059 0.046 0.000 0.904 9 L HN 0.031 nan 8.230 nan 0.000 0.435 10 V N 0.128 120.151 119.914 0.181 0.000 2.270 10 V HA -0.269 3.851 4.120 -0.001 0.000 0.245 10 V C 2.310 178.574 176.094 0.284 0.000 1.043 10 V CA 1.601 64.035 62.300 0.224 0.000 1.014 10 V CB -0.322 31.612 31.823 0.184 0.000 0.645 10 V HN 0.344 nan 8.190 nan 0.000 0.447 11 L N -0.609 120.784 121.223 0.283 0.000 2.275 11 L HA -0.153 4.187 4.340 -0.001 0.000 0.215 11 L C 2.502 179.522 176.870 0.250 0.000 1.119 11 L CA 1.469 56.469 54.840 0.266 0.000 0.790 11 L CB -0.736 41.449 42.059 0.210 0.000 0.919 11 L HN 0.473 nan 8.230 nan 0.000 0.443 12 H N -0.429 118.729 119.070 0.147 0.000 2.326 12 H HA -0.146 4.410 4.556 -0.001 0.000 0.301 12 H C 2.126 177.494 175.328 0.067 0.000 1.081 12 H CA 1.861 57.967 56.048 0.096 0.000 1.334 12 H CB 0.024 29.835 29.762 0.082 0.000 1.385 12 H HN 0.035 nan 8.280 nan 0.000 0.504 13 V N 0.323 120.282 119.914 0.074 0.000 2.548 13 V HA -0.142 3.977 4.120 -0.001 0.000 0.249 13 V C 2.065 178.058 176.094 -0.168 0.000 1.055 13 V CA 1.550 63.801 62.300 -0.081 0.000 1.065 13 V CB -0.575 31.328 31.823 0.134 0.000 0.681 13 V HN 0.692 nan 8.190 nan 0.000 0.462 14 W N 0.453 121.665 121.300 -0.147 0.000 2.374 14 W HA -0.163 4.496 4.660 -0.001 0.000 0.288 14 W C 2.270 178.668 176.519 -0.202 0.000 1.218 14 W CA 1.546 58.791 57.345 -0.165 0.000 1.245 14 W CB -0.218 29.203 29.460 -0.066 0.000 1.126 14 W HN 0.424 nan 8.180 nan 0.000 0.545 15 A N 0.758 123.518 122.820 -0.100 0.000 1.972 15 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 15 A C 1.961 179.371 177.584 -0.290 0.000 1.169 15 A CA 1.579 53.523 52.037 -0.156 0.000 0.635 15 A CB -0.530 18.409 19.000 -0.101 0.000 0.810 15 A HN 0.074 nan 8.150 nan 0.000 0.446 16 K N -0.300 119.857 120.400 -0.404 0.000 2.062 16 K HA 0.018 4.338 4.320 -0.001 0.000 0.205 16 K C 1.957 178.256 176.600 -0.501 0.000 1.051 16 K CA 1.140 57.180 56.287 -0.413 0.000 0.941 16 K CB -1.108 31.061 32.500 -0.551 0.000 0.719 16 K HN 0.329 nan 8.250 nan 0.000 0.440 17 V N 2.217 121.630 119.914 -0.835 0.000 2.332 17 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 17 V C 1.981 177.554 176.094 -0.867 0.000 1.055 17 V CA 1.751 63.309 62.300 -1.237 0.000 1.038 17 V CB -0.489 30.395 31.823 -1.565 0.000 0.651 17 V HN 0.391 nan 8.190 nan 0.000 0.450 18 E N 0.007 119.801 120.200 -0.676 0.000 2.409 18 E HA -0.108 4.241 4.350 -0.001 0.000 0.198 18 E C 2.121 178.598 176.600 -0.205 0.000 1.024 18 E CA 0.840 57.011 56.400 -0.383 0.000 0.861 18 E CB -0.211 29.335 29.700 -0.258 0.000 0.788 18 E HN 0.636 nan 8.360 nan 0.000 0.521 19 A N 1.262 123.974 122.820 -0.179 0.000 2.119 19 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 19 A C 0.917 178.485 177.584 -0.027 0.000 1.153 19 A CA 0.915 52.907 52.037 -0.075 0.000 0.692 19 A CB 0.306 19.279 19.000 -0.044 0.000 0.799 19 A HN 0.094 nan 8.150 nan 0.000 0.458 20 D N -1.372 119.025 120.400 -0.005 0.000 2.823 20 D HA 0.292 4.931 4.640 -0.001 0.000 0.255 20 D C 0.645 177.009 176.300 0.107 0.000 1.257 20 D CA -0.238 53.806 54.000 0.072 0.000 0.803 20 D CB 0.274 41.146 40.800 0.121 0.000 1.384 20 D HN -0.131 nan 8.370 nan 0.000 0.541 21 V N 1.453 121.359 119.914 -0.013 0.000 2.343 21 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 21 V C 2.572 178.675 176.094 0.015 0.000 1.051 21 V CA 2.225 64.502 62.300 -0.039 0.000 1.036 21 V CB -0.660 31.135 31.823 -0.048 0.000 0.654 21 V HN 0.558 nan 8.190 nan 0.000 0.451 22 A N 0.526 123.354 122.820 0.013 0.000 1.902 22 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 22 A C 2.426 180.006 177.584 -0.007 0.000 1.181 22 A CA 1.971 54.011 52.037 0.005 0.000 0.623 22 A CB -1.245 17.755 19.000 -0.000 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 G N -1.277 107.515 108.800 -0.012 0.000 2.418 23 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.217 23 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.217 23 G C 1.391 176.225 174.900 -0.110 0.000 1.158 23 G CA 1.296 46.351 45.100 -0.076 0.000 0.771 23 G HN 0.690 nan 8.290 nan 0.000 0.545 24 H N 0.102 119.117 119.070 -0.092 0.000 2.389 24 H HA 0.055 4.611 4.556 -0.001 0.000 0.299 24 H C 2.819 178.095 175.328 -0.088 0.000 1.081 24 H CA 1.254 57.242 56.048 -0.101 0.000 1.345 24 H CB -0.271 29.401 29.762 -0.150 0.000 1.393 24 H HN 0.357 nan 8.280 nan 0.000 0.520 25 G N 0.071 108.899 108.800 0.046 0.000 2.418 25 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 25 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 25 G C 1.535 176.405 174.900 -0.050 0.000 1.158 25 G CA 0.687 45.788 45.100 0.002 0.000 0.771 25 G HN 0.387 nan 8.290 nan 0.000 0.545 26 Q N -0.082 119.681 119.800 -0.061 0.000 2.020 26 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 26 Q C 2.357 178.293 176.000 -0.107 0.000 0.982 26 Q CA 1.494 57.243 55.803 -0.091 0.000 0.838 26 Q CB -0.111 28.579 28.738 -0.080 0.000 0.899 26 Q HN 0.329 nan 8.270 nan 0.000 0.423 27 D N 0.424 120.766 120.400 -0.097 0.000 2.116 27 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 27 D C 1.810 178.057 176.300 -0.089 0.000 0.998 27 D CA 1.100 55.044 54.000 -0.094 0.000 0.836 27 D CB -0.231 40.504 40.800 -0.108 0.000 0.951 27 D HN 0.251 nan 8.370 nan 0.000 0.449 28 I N 0.318 120.843 120.570 -0.074 0.000 2.179 28 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 28 I C 2.416 178.416 176.117 -0.196 0.000 1.088 28 I CA 0.721 61.975 61.300 -0.077 0.000 1.357 28 I CB -0.106 37.883 38.000 -0.019 0.000 1.051 28 I HN -0.007 nan 8.210 nan 0.000 0.409 29 L N 0.117 121.172 121.223 -0.281 0.000 2.093 29 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 29 L C 2.486 178.911 176.870 -0.742 0.000 1.085 29 L CA 1.354 55.831 54.840 -0.605 0.000 0.755 29 L CB -0.374 41.367 42.059 -0.530 0.000 0.904 29 L HN 0.240 nan 8.230 nan 0.000 0.435 30 I N -0.474 119.894 120.570 -0.337 0.000 2.252 30 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 30 I C 2.787 178.808 176.117 -0.160 0.000 1.102 30 I CA 0.790 61.993 61.300 -0.163 0.000 1.385 30 I CB -0.209 37.739 38.000 -0.086 0.000 1.064 30 I HN 0.215 nan 8.210 nan 0.000 0.414 31 R N 1.488 121.882 120.500 -0.177 0.000 2.083 31 R HA -0.208 4.132 4.340 -0.001 0.000 0.237 31 R C 2.149 178.349 176.300 -0.167 0.000 1.137 31 R CA 1.714 57.712 56.100 -0.170 0.000 0.951 31 R CB -0.930 29.282 30.300 -0.147 0.000 0.851 31 R HN 0.271 nan 8.270 nan 0.000 0.434 32 L N -0.268 120.825 121.223 -0.217 0.000 1.989 32 L HA -0.087 4.252 4.340 -0.001 0.000 0.211 32 L C 1.887 178.730 176.870 -0.044 0.000 1.071 32 L CA 1.847 56.596 54.840 -0.152 0.000 0.749 32 L CB -0.735 41.147 42.059 -0.296 0.000 0.890 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 F N 0.317 120.233 119.950 -0.057 0.000 2.171 33 F HA -0.143 4.384 4.527 -0.001 0.000 0.300 33 F C 2.428 178.171 175.800 -0.095 0.000 1.090 33 F CA 1.174 59.130 58.000 -0.073 0.000 1.293 33 F CB -1.076 37.862 39.000 -0.103 0.000 1.013 33 F HN 0.134 nan 8.300 nan 0.000 0.486 34 K N -0.332 120.101 120.400 0.055 0.000 2.062 34 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 34 K C 2.242 178.761 176.600 -0.135 0.000 1.051 34 K CA 1.467 57.729 56.287 -0.041 0.000 0.941 34 K CB -0.412 32.043 32.500 -0.075 0.000 0.719 34 K HN 0.099 nan 8.250 nan 0.000 0.440 35 S N -0.071 115.500 115.700 -0.214 0.000 2.387 35 S HA -0.059 4.411 4.470 -0.001 0.000 0.226 35 S C 0.470 174.600 174.600 -0.783 0.000 1.026 35 S CA 0.800 58.716 58.200 -0.474 0.000 0.972 35 S CB -0.029 62.871 63.200 -0.500 0.000 0.814 35 S HN 0.322 nan 8.310 nan 0.000 0.477 36 H N -0.586 118.364 119.070 -0.199 0.000 2.488 36 H HA 0.237 4.792 4.556 -0.001 0.000 0.237 36 H C -2.444 172.835 175.328 -0.082 0.000 1.395 36 H CA -1.552 54.346 56.048 -0.249 0.000 1.491 36 H CB 0.910 30.360 29.762 -0.520 0.000 1.567 36 H HN 0.134 nan 8.280 nan 0.000 0.508 37 P HA -0.229 nan 4.420 nan 0.000 0.218 37 P C 1.794 179.125 177.300 0.051 0.000 1.146 37 P CA 1.260 64.382 63.100 0.037 0.000 0.813 37 P CB 0.394 32.093 31.700 -0.002 0.000 0.778 38 E N -0.220 120.016 120.200 0.060 0.000 2.204 38 E HA -0.180 4.169 4.350 -0.001 0.000 0.195 38 E C 1.466 178.108 176.600 0.070 0.000 0.990 38 E CA 2.052 58.505 56.400 0.089 0.000 0.821 38 E CB -1.600 28.189 29.700 0.149 0.000 0.750 38 E HN 0.325 nan 8.360 nan 0.000 0.477 39 T N -0.384 114.165 114.554 -0.010 0.000 2.915 39 T HA -0.094 4.255 4.350 -0.001 0.000 0.269 39 T C 1.953 176.849 174.700 0.326 0.000 1.071 39 T CA 0.849 62.978 62.100 0.049 0.000 1.132 39 T CB -0.315 68.603 68.868 0.083 0.000 0.878 39 T HN 0.111 nan 8.240 nan 0.000 0.479 40 L N 1.596 122.902 121.223 0.138 0.000 2.131 40 L HA 0.075 4.415 4.340 -0.001 0.000 0.210 40 L C 2.364 179.273 176.870 0.064 0.000 1.092 40 L CA 1.606 56.345 54.840 -0.169 0.000 0.759 40 L CB -0.805 41.013 42.059 -0.402 0.000 0.903 40 L HN 0.310 nan 8.230 nan 0.000 0.435 41 E N -0.837 119.426 120.200 0.105 0.000 2.265 41 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 41 E C 1.698 178.381 176.600 0.137 0.000 0.996 41 E CA 0.590 57.056 56.400 0.112 0.000 0.832 41 E CB 0.017 29.787 29.700 0.116 0.000 0.756 41 E HN 0.368 nan 8.360 nan 0.000 0.491 42 K N 0.408 120.922 120.400 0.190 0.000 2.366 42 K HA -0.021 4.299 4.320 -0.001 0.000 0.198 42 K C -0.005 176.553 176.600 -0.070 0.000 1.044 42 K CA 0.585 56.920 56.287 0.079 0.000 0.973 42 K CB 0.012 32.574 32.500 0.103 0.000 0.767 42 K HN 0.261 nan 8.250 nan 0.000 0.475 43 H N 1.070 120.191 119.070 0.085 0.000 2.741 43 H HA 0.108 4.663 4.556 -0.001 0.000 0.261 43 H C 0.404 175.716 175.328 -0.026 0.000 1.365 43 H CA -0.394 55.691 56.048 0.062 0.000 1.266 43 H CB 0.659 30.555 29.762 0.222 0.000 1.485 43 H HN -0.029 nan 8.280 nan 0.000 0.529 44 D N 1.571 121.982 120.400 0.019 0.000 2.228 44 D HA -0.169 4.471 4.640 -0.001 0.000 0.203 44 D C 2.000 178.248 176.300 -0.086 0.000 0.988 44 D CA 0.978 54.967 54.000 -0.018 0.000 0.864 44 D CB 0.218 40.999 40.800 -0.030 0.000 0.928 44 D HN 0.449 nan 8.370 nan 0.000 0.469 45 R N -0.903 119.455 120.500 -0.237 0.000 2.115 45 R HA -0.037 4.303 4.340 -0.001 0.000 0.226 45 R C 1.007 176.958 176.300 -0.582 0.000 1.100 45 R CA 0.871 56.663 56.100 -0.513 0.000 0.980 45 R CB 0.076 29.846 30.300 -0.883 0.000 0.875 45 R HN 0.138 nan 8.270 nan 0.000 0.445 46 F N -1.046 118.978 119.950 0.122 0.000 2.706 46 F HA 0.312 4.838 4.527 -0.001 0.000 0.313 46 F C 1.326 177.059 175.800 -0.112 0.000 1.096 46 F CA -0.508 57.483 58.000 -0.014 0.000 1.219 46 F CB 0.234 39.126 39.000 -0.180 0.000 1.051 46 F HN -0.237 nan 8.300 nan 0.000 0.568 47 K N 0.656 121.125 120.400 0.115 0.000 2.228 47 K HA -0.226 4.093 4.320 -0.001 0.000 0.205 47 K C 1.976 178.602 176.600 0.044 0.000 1.045 47 K CA 1.767 58.086 56.287 0.054 0.000 0.931 47 K CB -0.352 32.193 32.500 0.075 0.000 0.727 47 K HN 0.487 nan 8.250 nan 0.000 0.458 48 H N -0.148 118.919 119.070 -0.005 0.000 2.535 48 H HA 0.068 4.624 4.556 -0.001 0.000 0.273 48 H C 0.468 175.797 175.328 0.002 0.000 0.983 48 H CA -0.069 55.977 56.048 -0.003 0.000 1.238 48 H CB -0.632 29.129 29.762 -0.001 0.000 1.412 48 H HN 0.023 nan 8.280 nan 0.000 0.562 49 L N 2.051 122.937 121.223 -0.563 0.000 2.513 49 L HA 0.011 4.350 4.340 -0.001 0.000 0.272 49 L C 1.149 177.916 176.870 -0.173 0.000 1.187 49 L CA 0.263 54.885 54.840 -0.364 0.000 0.895 49 L CB 0.742 42.617 42.059 -0.306 0.000 1.147 49 L HN 0.169 nan 8.230 nan 0.000 0.483 50 K N 0.813 121.149 120.400 -0.106 0.000 2.335 50 K HA 0.099 4.418 4.320 -0.001 0.000 0.195 50 K C 0.570 177.139 176.600 -0.050 0.000 1.058 50 K CA 0.448 56.699 56.287 -0.060 0.000 0.988 50 K CB 0.538 33.020 32.500 -0.031 0.000 0.880 50 K HN 0.800 nan 8.250 nan 0.000 0.513 51 T N -2.554 111.970 114.554 -0.051 0.000 2.887 51 T HA 0.207 4.557 4.350 -0.001 0.000 0.292 51 T C 0.729 175.405 174.700 -0.039 0.000 1.087 51 T CA -0.908 61.169 62.100 -0.038 0.000 1.009 51 T CB 2.288 71.139 68.868 -0.028 0.000 1.203 51 T HN 0.057 nan 8.240 nan 0.000 0.518 52 E N 0.253 120.435 120.200 -0.031 0.000 2.153 52 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 52 E C 2.167 178.749 176.600 -0.031 0.000 0.988 52 E CA 1.180 57.562 56.400 -0.028 0.000 0.811 52 E CB -0.456 29.227 29.700 -0.029 0.000 0.746 52 E HN 0.753 nan 8.360 nan 0.000 0.466 53 A N 1.097 123.900 122.820 -0.028 0.000 1.933 53 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 53 A C 1.907 179.476 177.584 -0.025 0.000 1.175 53 A CA 1.536 53.558 52.037 -0.025 0.000 0.628 53 A CB -0.417 18.571 19.000 -0.020 0.000 0.814 53 A HN 0.312 nan 8.150 nan 0.000 0.444 54 E N -0.781 119.401 120.200 -0.030 0.000 2.106 54 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 54 E C 2.066 178.641 176.600 -0.041 0.000 0.984 54 E CA 1.262 57.643 56.400 -0.032 0.000 0.806 54 E CB -0.235 29.437 29.700 -0.047 0.000 0.750 54 E HN 0.661 nan 8.360 nan 0.000 0.458 55 M N 0.506 120.075 119.600 -0.052 0.000 2.117 55 M HA -0.173 4.307 4.480 -0.001 0.000 0.262 55 M C 2.107 178.374 176.300 -0.056 0.000 1.065 55 M CA 1.488 56.752 55.300 -0.061 0.000 1.114 55 M CB -0.102 32.478 32.600 -0.034 0.000 1.361 55 M HN -0.089 nan 8.290 nan 0.000 0.408 56 K N 0.130 120.503 120.400 -0.044 0.000 2.147 56 K HA -0.087 4.232 4.320 -0.001 0.000 0.205 56 K C 1.830 178.411 176.600 -0.031 0.000 1.049 56 K CA 1.381 57.643 56.287 -0.042 0.000 0.936 56 K CB -0.179 32.299 32.500 -0.037 0.000 0.722 56 K HN 0.307 nan 8.250 nan 0.000 0.446 57 A N 0.661 123.469 122.820 -0.021 0.000 2.169 57 A HA 0.014 4.333 4.320 -0.001 0.000 0.212 57 A C 1.027 178.617 177.584 0.010 0.000 1.153 57 A CA 0.070 52.105 52.037 -0.005 0.000 0.756 57 A CB 0.110 19.111 19.000 0.002 0.000 0.813 57 A HN 0.152 nan 8.150 nan 0.000 0.471 58 S N 0.809 116.512 115.700 0.005 0.000 2.465 58 S HA 0.112 4.582 4.470 -0.001 0.000 0.280 58 S C 1.167 175.790 174.600 0.038 0.000 1.232 58 S CA 0.259 58.483 58.200 0.040 0.000 1.066 58 S CB 0.304 63.524 63.200 0.034 0.000 0.929 58 S HN 0.628 nan 8.310 nan 0.000 0.494 59 E N 3.268 123.509 120.200 0.067 0.000 2.208 59 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 59 E C 0.652 177.310 176.600 0.096 0.000 0.988 59 E CA 0.966 57.404 56.400 0.062 0.000 0.828 59 E CB -0.147 29.588 29.700 0.058 0.000 0.763 59 E HN 0.580 nan 8.360 nan 0.000 0.478 60 D N 1.170 121.676 120.400 0.176 0.000 2.117 60 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 60 D C 1.980 178.434 176.300 0.256 0.000 0.982 60 D CA 0.775 54.956 54.000 0.302 0.000 0.828 60 D CB -0.167 40.936 40.800 0.505 0.000 0.967 60 D HN 0.215 nan 8.370 nan 0.000 0.464 61 L N 0.598 121.798 121.223 -0.039 0.000 2.093 61 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 61 L C 2.188 178.967 176.870 -0.152 0.000 1.085 61 L CA 1.418 55.987 54.840 -0.452 0.000 0.755 61 L CB -0.085 41.612 42.059 -0.603 0.000 0.904 61 L HN -0.073 nan 8.230 nan 0.000 0.435 62 K N -0.021 120.342 120.400 -0.062 0.000 2.097 62 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 62 K C 2.044 178.651 176.600 0.012 0.000 1.049 62 K CA 1.456 57.726 56.287 -0.027 0.000 0.933 62 K CB 0.018 32.510 32.500 -0.013 0.000 0.717 62 K HN 0.289 nan 8.250 nan 0.000 0.442 63 K N 0.382 120.812 120.400 0.050 0.000 2.097 63 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 63 K C 2.128 178.783 176.600 0.091 0.000 1.050 63 K CA 1.105 57.437 56.287 0.075 0.000 0.938 63 K CB -0.228 32.331 32.500 0.099 0.000 0.718 63 K HN 0.135 nan 8.250 nan 0.000 0.442 64 L N 1.244 122.535 121.223 0.113 0.000 2.083 64 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 64 L C 2.163 179.083 176.870 0.083 0.000 1.083 64 L CA 1.860 56.783 54.840 0.138 0.000 0.752 64 L CB -0.954 41.227 42.059 0.203 0.000 0.899 64 L HN 0.181 nan 8.230 nan 0.000 0.433 65 G N -1.096 107.719 108.800 0.026 0.000 2.440 65 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.218 65 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.218 65 G C 1.536 176.459 174.900 0.039 0.000 1.154 65 G CA 1.085 46.191 45.100 0.010 0.000 0.767 65 G HN 0.329 nan 8.290 nan 0.000 0.552 66 V N 0.867 120.806 119.914 0.042 0.000 2.358 66 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 66 V C 3.162 179.297 176.094 0.068 0.000 1.047 66 V CA 2.330 64.659 62.300 0.048 0.000 1.035 66 V CB -0.847 31.000 31.823 0.041 0.000 0.658 66 V HN 0.388 nan 8.190 nan 0.000 0.452 67 T N -0.060 114.542 114.554 0.080 0.000 2.746 67 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 67 T C 1.943 176.703 174.700 0.099 0.000 1.039 67 T CA 1.673 63.830 62.100 0.094 0.000 1.142 67 T CB -0.220 68.716 68.868 0.112 0.000 0.866 67 T HN 0.275 nan 8.240 nan 0.000 0.444 68 V N 1.507 121.483 119.914 0.103 0.000 2.295 68 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 68 V C 2.498 178.648 176.094 0.092 0.000 1.049 68 V CA 1.485 63.844 62.300 0.098 0.000 1.024 68 V CB -0.625 31.258 31.823 0.100 0.000 0.648 68 V HN 0.446 nan 8.190 nan 0.000 0.447 69 L N -0.488 120.805 121.223 0.117 0.000 2.141 69 L HA -0.141 4.199 4.340 -0.001 0.000 0.209 69 L C 2.588 179.597 176.870 0.232 0.000 1.094 69 L CA 1.727 56.691 54.840 0.207 0.000 0.763 69 L CB -0.971 41.177 42.059 0.148 0.000 0.908 69 L HN 0.374 nan 8.230 nan 0.000 0.437 70 T N 0.021 114.660 114.554 0.142 0.000 2.777 70 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 70 T C 2.026 176.776 174.700 0.084 0.000 1.040 70 T CA 1.306 63.479 62.100 0.122 0.000 1.141 70 T CB -0.114 68.805 68.868 0.085 0.000 0.868 70 T HN 0.433 nan 8.240 nan 0.000 0.444 71 A N 1.152 124.008 122.820 0.059 0.000 1.898 71 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 71 A C 2.218 179.768 177.584 -0.056 0.000 1.181 71 A CA 1.112 53.160 52.037 0.018 0.000 0.620 71 A CB -0.738 18.283 19.000 0.034 0.000 0.819 71 A HN 0.398 nan 8.150 nan 0.000 0.442 72 L N 0.125 121.293 121.223 -0.092 0.000 2.056 72 L HA 0.025 4.364 4.340 -0.001 0.000 0.207 72 L C 2.365 179.014 176.870 -0.369 0.000 1.078 72 L CA 2.206 56.877 54.840 -0.281 0.000 0.749 72 L CB -1.017 40.874 42.059 -0.279 0.000 0.901 72 L HN 0.293 nan 8.230 nan 0.000 0.433 73 G N -1.059 107.632 108.800 -0.182 0.000 2.422 73 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 73 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 73 G C 1.600 176.392 174.900 -0.180 0.000 1.146 73 G CA 0.743 45.697 45.100 -0.243 0.000 0.769 73 G HN 0.615 nan 8.290 nan 0.000 0.547 74 A N 0.530 123.305 122.820 -0.075 0.000 1.933 74 A HA 0.084 4.403 4.320 -0.001 0.000 0.218 74 A C 2.383 179.917 177.584 -0.083 0.000 1.175 74 A CA 1.176 53.182 52.037 -0.052 0.000 0.628 74 A CB -0.287 18.707 19.000 -0.010 0.000 0.814 74 A HN 0.390 nan 8.150 nan 0.000 0.444 75 I N -0.462 120.036 120.570 -0.119 0.000 2.233 75 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 75 I C 2.323 178.379 176.117 -0.102 0.000 1.093 75 I CA 0.984 62.233 61.300 -0.084 0.000 1.380 75 I CB -0.291 37.624 38.000 -0.143 0.000 1.067 75 I HN 0.275 nan 8.210 nan 0.000 0.413 76 L N 0.475 121.560 121.223 -0.231 0.000 2.079 76 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 76 L C 2.323 179.041 176.870 -0.252 0.000 1.081 76 L CA 1.497 56.213 54.840 -0.206 0.000 0.752 76 L CB -0.586 41.218 42.059 -0.424 0.000 0.896 76 L HN 0.188 nan 8.230 nan 0.000 0.433 77 K N -0.284 119.981 120.400 -0.225 0.000 2.442 77 K HA -0.103 4.217 4.320 -0.001 0.000 0.198 77 K C 1.735 178.204 176.600 -0.219 0.000 1.042 77 K CA 0.529 56.707 56.287 -0.182 0.000 0.958 77 K CB 0.096 32.538 32.500 -0.098 0.000 0.766 77 K HN 0.096 nan 8.250 nan 0.000 0.474 78 K N 0.840 121.110 120.400 -0.216 0.000 2.432 78 K HA 0.009 4.329 4.320 -0.001 0.000 0.196 78 K C 0.046 176.432 176.600 -0.357 0.000 1.038 78 K CA 0.407 56.584 56.287 -0.183 0.000 0.986 78 K CB 0.104 32.571 32.500 -0.055 0.000 0.782 78 K HN 0.064 nan 8.250 nan 0.000 0.485 79 K N -0.130 119.799 120.400 -0.785 0.000 3.148 79 K HA -0.254 4.066 4.320 -0.001 0.000 0.267 79 K C 0.674 176.678 176.600 -0.993 0.000 0.996 79 K CA 0.301 55.558 56.287 -1.716 0.000 0.737 79 K CB -1.873 29.788 32.500 -1.398 0.000 1.308 79 K HN 0.485 nan 8.250 nan 0.000 0.470 80 G N -0.573 107.900 108.800 -0.544 0.000 2.258 80 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.233 80 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.233 80 G C -0.108 174.315 174.900 -0.795 0.000 1.006 80 G CA 0.287 45.118 45.100 -0.448 0.000 0.620 80 G HN 0.565 nan 8.290 nan 0.000 0.511 81 H N 1.280 120.127 119.070 -0.372 0.000 2.640 81 H HA 0.449 5.005 4.556 -0.000 0.000 0.220 81 H C 1.376 176.608 175.328 -0.161 0.000 1.852 81 H CA 0.417 56.313 56.048 -0.252 0.000 1.275 81 H CB -0.452 29.209 29.762 -0.168 0.000 1.675 81 H HN 0.766 nan 8.280 nan 0.000 0.523 82 H N -0.095 118.986 119.070 0.019 0.000 2.592 82 H HA 0.059 4.614 4.556 -0.001 0.000 0.279 82 H C 0.862 176.211 175.328 0.035 0.000 1.089 82 H CA -0.134 55.929 56.048 0.024 0.000 1.150 82 H CB 0.648 30.425 29.762 0.025 0.000 1.575 82 H HN 0.424 nan 8.280 nan 0.000 0.547 83 E N 2.117 122.451 120.200 0.224 0.000 2.086 83 E HA -0.256 4.094 4.350 -0.001 0.000 0.200 83 E C 2.035 178.705 176.600 0.117 0.000 1.012 83 E CA 1.497 57.998 56.400 0.168 0.000 0.812 83 E CB -0.632 29.123 29.700 0.093 0.000 0.743 83 E HN 0.528 nan 8.360 nan 0.000 0.453 84 A N 1.372 124.248 122.820 0.094 0.000 1.898 84 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 84 A C 2.052 179.678 177.584 0.070 0.000 1.181 84 A CA 1.721 53.799 52.037 0.069 0.000 0.620 84 A CB -0.432 18.599 19.000 0.052 0.000 0.819 84 A HN 0.229 nan 8.150 nan 0.000 0.442 85 E N -0.606 119.644 120.200 0.083 0.000 2.150 85 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 85 E C 1.742 178.382 176.600 0.066 0.000 0.985 85 E CA 0.625 57.067 56.400 0.070 0.000 0.814 85 E CB -0.232 29.508 29.700 0.068 0.000 0.752 85 E HN 0.457 nan 8.360 nan 0.000 0.466 86 L N 0.773 122.037 121.223 0.069 0.000 2.156 86 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 86 L C 1.710 178.610 176.870 0.049 0.000 1.095 86 L CA 1.514 56.377 54.840 0.039 0.000 0.770 86 L CB -0.123 41.939 42.059 0.005 0.000 0.914 86 L HN -0.030 nan 8.230 nan 0.000 0.439 87 K N -0.081 120.354 120.400 0.059 0.000 2.001 87 K HA -0.172 4.148 4.320 -0.001 0.000 0.214 87 K C -0.456 176.184 176.600 0.065 0.000 1.050 87 K CA 2.061 58.383 56.287 0.058 0.000 0.934 87 K CB -1.433 31.098 32.500 0.051 0.000 0.718 87 K HN 0.342 nan 8.250 nan 0.000 0.443 88 P HA -0.153 nan 4.420 nan 0.000 0.221 88 P C 1.441 178.807 177.300 0.110 0.000 1.150 88 P CA 1.017 64.161 63.100 0.074 0.000 0.800 88 P CB 0.102 31.843 31.700 0.068 0.000 0.787 89 L N 0.308 121.599 121.223 0.112 0.000 2.072 89 L HA 0.023 4.362 4.340 -0.001 0.000 0.205 89 L C 2.544 179.523 176.870 0.180 0.000 1.079 89 L CA 1.909 56.830 54.840 0.136 0.000 0.752 89 L CB -1.463 40.637 42.059 0.067 0.000 0.906 89 L HN -0.105 nan 8.230 nan 0.000 0.436 90 A N -1.110 121.796 122.820 0.143 0.000 1.898 90 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 90 A C 2.311 180.015 177.584 0.199 0.000 1.181 90 A CA 1.744 53.921 52.037 0.233 0.000 0.620 90 A CB -0.679 18.426 19.000 0.174 0.000 0.819 90 A HN 0.640 nan 8.150 nan 0.000 0.442 91 Q N 0.351 120.215 119.800 0.106 0.000 2.050 91 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 91 Q C 2.304 178.283 176.000 -0.035 0.000 0.980 91 Q CA 2.411 58.225 55.803 0.018 0.000 0.840 91 Q CB -0.207 28.536 28.738 0.010 0.000 0.898 91 Q HN 0.779 nan 8.270 nan 0.000 0.424 92 S N -0.770 114.952 115.700 0.036 0.000 2.368 92 S HA -0.171 4.299 4.470 -0.001 0.000 0.224 92 S C 1.529 176.020 174.600 -0.182 0.000 1.029 92 S CA 1.300 59.446 58.200 -0.091 0.000 0.988 92 S CB -0.543 62.682 63.200 0.043 0.000 0.838 92 S HN 0.520 nan 8.310 nan 0.000 0.462 93 H N 1.536 120.622 119.070 0.027 0.000 2.502 93 H HA 0.455 5.010 4.556 -0.001 0.000 0.283 93 H C 2.307 177.507 175.328 -0.213 0.000 1.015 93 H CA 0.888 56.997 56.048 0.102 0.000 1.298 93 H CB -0.413 29.520 29.762 0.285 0.000 1.411 93 H HN 0.592 nan 8.280 nan 0.000 0.556 94 A N -0.444 122.156 122.820 -0.365 0.000 1.887 94 A HA -0.048 4.271 4.320 -0.001 0.000 0.212 94 A C 2.234 179.292 177.584 -0.875 0.000 1.198 94 A CA 1.562 52.966 52.037 -1.054 0.000 0.628 94 A CB -0.445 17.956 19.000 -0.999 0.000 0.847 94 A HN 0.372 nan 8.150 nan 0.000 0.449 95 T N -0.786 113.471 114.554 -0.494 0.000 2.939 95 T HA 0.028 4.378 4.350 -0.001 0.000 0.254 95 T C 1.976 176.473 174.700 -0.337 0.000 1.041 95 T CA 1.394 63.275 62.100 -0.364 0.000 1.142 95 T CB 0.034 68.763 68.868 -0.232 0.000 0.874 95 T HN 0.467 nan 8.240 nan 0.000 0.452 96 K N 0.061 120.218 120.400 -0.407 0.000 2.063 96 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 96 K C 2.193 178.530 176.600 -0.437 0.000 1.039 96 K CA 0.659 56.674 56.287 -0.455 0.000 0.957 96 K CB 0.065 32.191 32.500 -0.624 0.000 0.764 96 K HN 0.293 nan 8.250 nan 0.000 0.447 97 H N 0.602 119.526 119.070 -0.243 0.000 2.512 97 H HA 0.115 4.670 4.556 -0.001 0.000 0.279 97 H C -0.018 175.184 175.328 -0.209 0.000 0.999 97 H CA 0.646 56.552 56.048 -0.237 0.000 1.283 97 H CB 0.217 29.779 29.762 -0.334 0.000 1.421 97 H HN 0.054 nan 8.280 nan 0.000 0.554 98 K N 0.620 120.877 120.400 -0.240 0.000 3.619 98 K HA -0.111 4.209 4.320 -0.001 0.000 0.275 98 K C -1.113 175.429 176.600 -0.096 0.000 0.993 98 K CA 0.154 56.252 56.287 -0.314 0.000 0.787 98 K CB -1.444 30.957 32.500 -0.164 0.000 1.431 98 K HN 0.203 nan 8.250 nan 0.000 0.451 99 I N 2.227 122.779 120.570 -0.030 0.000 2.307 99 I HA 0.231 4.401 4.170 -0.001 0.000 0.289 99 I C -1.649 174.627 176.117 0.265 0.000 1.021 99 I CA -2.736 58.655 61.300 0.152 0.000 1.224 99 I CB 0.571 38.765 38.000 0.325 0.000 1.376 99 I HN 0.090 nan 8.210 nan 0.000 0.470 100 P HA 0.150 nan 4.420 nan 0.000 0.272 100 P C 1.176 178.494 177.300 0.029 0.000 1.223 100 P CA -0.395 62.721 63.100 0.026 0.000 0.784 100 P CB 1.568 33.085 31.700 -0.304 0.000 0.923 101 I N 1.308 121.908 120.570 0.051 0.000 2.248 101 I HA -0.258 3.911 4.170 -0.001 0.000 0.248 101 I C 2.304 178.340 176.117 -0.135 0.000 1.107 101 I CA 1.841 63.093 61.300 -0.080 0.000 1.373 101 I CB -1.404 36.519 38.000 -0.128 0.000 1.055 101 I HN 0.474 nan 8.210 nan 0.000 0.418 102 K N 0.756 121.037 120.400 -0.197 0.000 2.089 102 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 102 K C 2.098 178.376 176.600 -0.537 0.000 1.048 102 K CA 1.669 57.740 56.287 -0.359 0.000 0.926 102 K CB -0.350 31.967 32.500 -0.306 0.000 0.714 102 K HN 0.189 nan 8.250 nan 0.000 0.448 103 Y N 0.375 120.415 120.300 -0.433 0.000 2.352 103 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 103 Y C 1.846 177.695 175.900 -0.085 0.000 1.136 103 Y CA 0.554 58.497 58.100 -0.261 0.000 1.227 103 Y CB -0.451 38.045 38.460 0.060 0.000 0.991 103 Y HN 0.026 nan 8.280 nan 0.000 0.545 104 L N -0.546 120.731 121.223 0.089 0.000 2.156 104 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 104 L C 2.098 179.012 176.870 0.073 0.000 1.095 104 L CA 1.130 56.034 54.840 0.106 0.000 0.770 104 L CB -0.392 41.685 42.059 0.030 0.000 0.914 104 L HN 0.170 nan 8.230 nan 0.000 0.439 105 E N -0.210 119.966 120.200 -0.040 0.000 2.072 105 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 105 E C 2.149 178.825 176.600 0.126 0.000 0.985 105 E CA 0.991 57.391 56.400 0.001 0.000 0.801 105 E CB -0.026 29.626 29.700 -0.080 0.000 0.750 105 E HN 0.294 nan 8.360 nan 0.000 0.452 106 F N 0.777 120.710 119.950 -0.029 0.000 2.134 106 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 106 F C 2.275 178.067 175.800 -0.013 0.000 1.097 106 F CA 0.601 58.508 58.000 -0.155 0.000 1.264 106 F CB -0.735 38.005 39.000 -0.433 0.000 1.001 106 F HN 0.034 nan 8.300 nan 0.000 0.479 107 I N -0.982 119.723 120.570 0.226 0.000 2.546 107 I HA -0.239 3.930 4.170 -0.001 0.000 0.255 107 I C 2.209 178.412 176.117 0.143 0.000 1.163 107 I CA 0.797 62.191 61.300 0.156 0.000 1.457 107 I CB -0.188 37.900 38.000 0.145 0.000 1.092 107 I HN -0.018 nan 8.210 nan 0.000 0.434 108 S N 0.388 116.182 115.700 0.157 0.000 2.368 108 S HA -0.260 4.210 4.470 -0.001 0.000 0.225 108 S C 1.836 176.530 174.600 0.157 0.000 1.030 108 S CA 1.682 59.970 58.200 0.147 0.000 0.999 108 S CB -0.268 63.019 63.200 0.145 0.000 0.844 108 S HN 0.561 nan 8.310 nan 0.000 0.459 109 E N 1.224 121.528 120.200 0.174 0.000 2.077 109 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 109 E C 2.103 178.807 176.600 0.173 0.000 0.989 109 E CA 0.996 57.504 56.400 0.181 0.000 0.800 109 E CB -0.241 29.586 29.700 0.211 0.000 0.746 109 E HN 0.473 nan 8.360 nan 0.000 0.452 110 A N 1.005 123.912 122.820 0.144 0.000 1.930 110 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 110 A C 2.145 179.805 177.584 0.126 0.000 1.175 110 A CA 1.121 53.220 52.037 0.102 0.000 0.627 110 A CB -0.527 18.494 19.000 0.035 0.000 0.815 110 A HN 0.332 nan 8.150 nan 0.000 0.443 111 I N -0.433 120.211 120.570 0.122 0.000 2.179 111 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 111 I C 2.278 178.461 176.117 0.110 0.000 1.088 111 I CA 1.312 62.683 61.300 0.119 0.000 1.357 111 I CB -0.272 37.809 38.000 0.135 0.000 1.051 111 I HN 0.296 nan 8.210 nan 0.000 0.409 112 I N -0.046 120.624 120.570 0.166 0.000 2.226 112 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 112 I C 2.630 178.863 176.117 0.192 0.000 1.100 112 I CA 1.571 63.005 61.300 0.224 0.000 1.374 112 I CB -0.511 37.662 38.000 0.288 0.000 1.057 112 I HN 0.305 nan 8.210 nan 0.000 0.413 113 H N 0.443 119.575 119.070 0.103 0.000 2.321 113 H HA -0.140 4.416 4.556 -0.001 0.000 0.300 113 H C 2.160 177.533 175.328 0.074 0.000 1.087 113 H CA 2.017 58.122 56.048 0.095 0.000 1.319 113 H CB 0.016 29.812 29.762 0.057 0.000 1.379 113 H HN 0.035 nan 8.280 nan 0.000 0.501 114 V N 0.183 120.184 119.914 0.145 0.000 2.358 114 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 114 V C 2.363 178.417 176.094 -0.065 0.000 1.047 114 V CA 1.381 63.710 62.300 0.048 0.000 1.035 114 V CB -0.520 31.346 31.823 0.072 0.000 0.658 114 V HN 0.331 nan 8.190 nan 0.000 0.452 115 L N -0.305 120.830 121.223 -0.147 0.000 2.083 115 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 115 L C 2.420 179.077 176.870 -0.354 0.000 1.083 115 L CA 2.105 56.739 54.840 -0.343 0.000 0.752 115 L CB -1.318 40.172 42.059 -0.949 0.000 0.899 115 L HN 0.513 nan 8.230 nan 0.000 0.433 116 H N -1.648 117.235 119.070 -0.311 0.000 2.387 116 H HA -0.119 4.437 4.556 0.000 0.000 0.299 116 H C 2.513 177.800 175.328 -0.067 0.000 1.090 116 H CA 1.755 57.835 56.048 0.052 0.000 1.332 116 H CB 0.191 30.044 29.762 0.151 0.000 1.386 116 H HN 0.260 nan 8.280 nan 0.000 0.516 117 S N -0.439 115.154 115.700 -0.178 0.000 2.357 117 S HA -0.056 4.414 4.470 -0.001 0.000 0.221 117 S C 2.087 176.530 174.600 -0.262 0.000 1.031 117 S CA 1.124 59.176 58.200 -0.245 0.000 0.982 117 S CB -0.040 63.027 63.200 -0.221 0.000 0.853 117 S HN 0.513 nan 8.310 nan 0.000 0.458 118 R N -0.675 119.638 120.500 -0.311 0.000 2.173 118 R HA 0.145 4.485 4.340 -0.001 0.000 0.208 118 R C 0.253 176.124 176.300 -0.714 0.000 1.035 118 R CA 0.675 56.461 56.100 -0.524 0.000 1.004 118 R CB 0.063 29.964 30.300 -0.666 0.000 0.917 118 R HN 0.467 nan 8.270 nan 0.000 0.462 119 H N 0.068 119.084 119.070 -0.089 0.000 2.535 119 H HA 0.176 4.731 4.556 -0.001 0.000 0.232 119 H C -1.930 173.411 175.328 0.022 0.000 1.405 119 H CA -1.747 54.281 56.048 -0.034 0.000 1.224 119 H CB 0.980 30.721 29.762 -0.034 0.000 1.763 119 H HN 0.069 nan 8.280 nan 0.000 0.529 120 P HA -0.143 nan 4.420 nan 0.000 0.216 120 P C 1.742 179.093 177.300 0.085 0.000 1.150 120 P CA 1.361 64.460 63.100 -0.003 0.000 0.843 120 P CB 0.048 31.683 31.700 -0.109 0.000 0.787 121 G N -0.343 108.509 108.800 0.087 0.000 2.448 121 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.218 121 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.218 121 G C 1.406 176.396 174.900 0.150 0.000 1.135 121 G CA 0.332 45.491 45.100 0.098 0.000 0.784 121 G HN 0.257 nan 8.290 nan 0.000 0.543 122 N N -0.638 118.189 118.700 0.213 0.000 2.214 122 N HA 0.161 4.901 4.740 -0.001 0.000 0.214 122 N C -0.797 174.929 175.510 0.359 0.000 1.132 122 N CA -0.221 52.991 53.050 0.269 0.000 0.856 122 N CB 0.622 39.247 38.487 0.230 0.000 1.020 122 N HN 0.221 nan 8.380 nan 0.000 0.509 123 F N 0.712 120.732 119.950 0.115 0.000 2.576 123 F HA 0.437 4.963 4.527 -0.001 0.000 0.365 123 F C 0.879 176.752 175.800 0.123 0.000 1.506 123 F CA -0.936 57.138 58.000 0.124 0.000 1.113 123 F CB 0.114 39.206 39.000 0.152 0.000 1.293 123 F HN -0.175 nan 8.300 nan 0.000 0.540 124 G N 0.415 109.229 108.800 0.024 0.000 2.553 124 G HA2 0.365 4.325 3.960 -0.001 0.000 0.278 124 G HA3 0.365 4.325 3.960 -0.001 0.000 0.278 124 G C 1.110 175.927 174.900 -0.139 0.000 1.349 124 G CA 0.006 45.097 45.100 -0.015 0.000 1.037 124 G HN 0.492 nan 8.290 nan 0.000 0.508 125 A N -0.505 122.262 122.820 -0.089 0.000 1.892 125 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 125 A C 2.034 179.528 177.584 -0.149 0.000 1.188 125 A CA 2.372 54.340 52.037 -0.116 0.000 0.631 125 A CB -0.602 18.360 19.000 -0.063 0.000 0.822 125 A HN 0.547 nan 8.150 nan 0.000 0.447 126 D N -0.048 120.285 120.400 -0.113 0.000 2.117 126 D HA -0.061 4.579 4.640 -0.001 0.000 0.197 126 D C 2.237 178.453 176.300 -0.141 0.000 0.987 126 D CA 1.595 55.532 54.000 -0.105 0.000 0.829 126 D CB -0.513 40.246 40.800 -0.068 0.000 0.961 126 D HN 0.445 nan 8.370 nan 0.000 0.460 127 A N 0.733 123.452 122.820 -0.169 0.000 1.930 127 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 127 A C 2.151 179.493 177.584 -0.404 0.000 1.175 127 A CA 1.727 53.653 52.037 -0.185 0.000 0.627 127 A CB -0.660 18.291 19.000 -0.080 0.000 0.815 127 A HN 0.247 nan 8.150 nan 0.000 0.443 128 Q N -0.603 118.767 119.800 -0.716 0.000 2.079 128 Q HA -0.084 4.255 4.340 -0.001 0.000 0.200 128 Q C 2.037 177.872 176.000 -0.275 0.000 0.974 128 Q CA 1.544 56.871 55.803 -0.793 0.000 0.840 128 Q CB -0.512 27.805 28.738 -0.700 0.000 0.898 128 Q HN 0.564 nan 8.270 nan 0.000 0.430 129 G N 0.302 108.977 108.800 -0.208 0.000 2.418 129 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 129 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 129 G C 1.445 176.276 174.900 -0.115 0.000 1.158 129 G CA 0.870 45.895 45.100 -0.125 0.000 0.771 129 G HN 0.495 nan 8.290 nan 0.000 0.545 130 A N 0.260 123.002 122.820 -0.130 0.000 1.902 130 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 130 A C 2.325 179.838 177.584 -0.118 0.000 1.181 130 A CA 2.280 54.230 52.037 -0.145 0.000 0.623 130 A CB -0.380 18.543 19.000 -0.128 0.000 0.818 130 A HN 0.393 nan 8.150 nan 0.000 0.443 131 M N 0.595 120.182 119.600 -0.021 0.000 2.117 131 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 131 M C 1.679 178.012 176.300 0.054 0.000 1.065 131 M CA 2.220 57.572 55.300 0.086 0.000 1.114 131 M CB -0.845 31.954 32.600 0.332 0.000 1.361 131 M HN 0.517 nan 8.290 nan 0.000 0.408 132 N N 0.013 118.733 118.700 0.034 0.000 2.120 132 N HA -0.206 4.533 4.740 -0.001 0.000 0.188 132 N C 1.728 177.234 175.510 -0.005 0.000 1.024 132 N CA 1.798 54.868 53.050 0.032 0.000 0.852 132 N CB -0.229 38.266 38.487 0.014 0.000 1.003 132 N HN 0.487 nan 8.380 nan 0.000 0.424 133 K N -0.446 119.918 120.400 -0.061 0.000 2.057 133 K HA -0.038 4.282 4.320 -0.001 0.000 0.207 133 K C 1.853 178.391 176.600 -0.103 0.000 1.049 133 K CA 1.189 57.419 56.287 -0.095 0.000 0.931 133 K CB -0.256 32.150 32.500 -0.156 0.000 0.714 133 K HN 0.278 nan 8.250 nan 0.000 0.440 134 A N 1.033 123.765 122.820 -0.146 0.000 1.902 134 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 134 A C 2.048 179.671 177.584 0.065 0.000 1.181 134 A CA 1.208 53.181 52.037 -0.107 0.000 0.623 134 A CB -0.521 18.396 19.000 -0.137 0.000 0.818 134 A HN 0.290 nan 8.150 nan 0.000 0.443 135 L N -0.879 120.382 121.223 0.063 0.000 2.156 135 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 135 L C 2.552 179.525 176.870 0.171 0.000 1.095 135 L CA 1.210 56.133 54.840 0.138 0.000 0.770 135 L CB -0.547 41.578 42.059 0.110 0.000 0.914 135 L HN 0.468 nan 8.230 nan 0.000 0.439 136 E N 0.151 120.403 120.200 0.085 0.000 2.072 136 E HA -0.250 4.100 4.350 -0.001 0.000 0.191 136 E C 2.115 178.744 176.600 0.049 0.000 0.985 136 E CA 1.071 57.500 56.400 0.049 0.000 0.801 136 E CB -0.130 29.578 29.700 0.014 0.000 0.750 136 E HN 0.250 nan 8.360 nan 0.000 0.452 137 L N 0.859 122.129 121.223 0.078 0.000 2.012 137 L HA -0.184 4.156 4.340 -0.001 0.000 0.210 137 L C 2.166 179.124 176.870 0.147 0.000 1.073 137 L CA 1.601 56.509 54.840 0.113 0.000 0.748 137 L CB -0.655 41.504 42.059 0.166 0.000 0.891 137 L HN 0.081 nan 8.230 nan 0.000 0.431 138 F N 0.635 120.598 119.950 0.021 0.000 2.095 138 F HA -0.232 4.295 4.527 0.000 0.000 0.298 138 F C 2.531 178.263 175.800 -0.113 0.000 1.104 138 F CA 1.927 59.874 58.000 -0.088 0.000 1.232 138 F CB -0.399 38.541 39.000 -0.100 0.000 0.987 138 F HN 0.042 nan 8.300 nan 0.000 0.475 139 R N 0.336 120.675 120.500 -0.268 0.000 2.092 139 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 139 R C 2.391 178.504 176.300 -0.312 0.000 1.119 139 R CA 1.573 57.441 56.100 -0.385 0.000 0.970 139 R CB -0.529 29.680 30.300 -0.151 0.000 0.864 139 R HN 0.350 nan 8.270 nan 0.000 0.440 140 K N 0.961 121.259 120.400 -0.170 0.000 2.057 140 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 140 K C 1.205 177.724 176.600 -0.134 0.000 1.050 140 K CA 1.867 58.081 56.287 -0.122 0.000 0.935 140 K CB 0.062 32.531 32.500 -0.052 0.000 0.715 140 K HN -0.017 nan 8.250 nan 0.000 0.439 141 D N 0.849 121.175 120.400 -0.124 0.000 2.144 141 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 141 D C 1.930 178.111 176.300 -0.197 0.000 0.978 141 D CA 0.711 54.659 54.000 -0.087 0.000 0.833 141 D CB 0.012 40.849 40.800 0.062 0.000 0.961 141 D HN 0.198 nan 8.370 nan 0.000 0.470 142 I N 1.100 121.427 120.570 -0.404 0.000 2.252 142 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 142 I C 2.353 178.190 176.117 -0.467 0.000 1.102 142 I CA 0.643 61.644 61.300 -0.498 0.000 1.385 142 I CB -0.951 36.553 38.000 -0.827 0.000 1.064 142 I HN -0.113 nan 8.210 nan 0.000 0.414 143 A N 0.833 123.400 122.820 -0.421 0.000 1.933 143 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 143 A C 2.556 180.083 177.584 -0.095 0.000 1.175 143 A CA 1.899 53.762 52.037 -0.291 0.000 0.628 143 A CB -0.675 18.198 19.000 -0.211 0.000 0.814 143 A HN 0.419 nan 8.150 nan 0.000 0.444 144 A N -0.606 122.165 122.820 -0.082 0.000 1.930 144 A HA -0.100 4.220 4.320 -0.001 0.000 0.217 144 A C 2.042 179.640 177.584 0.024 0.000 1.175 144 A CA 2.079 54.104 52.037 -0.020 0.000 0.627 144 A CB -0.313 18.674 19.000 -0.022 0.000 0.815 144 A HN 0.357 nan 8.150 nan 0.000 0.443 145 K N -1.019 119.394 120.400 0.021 0.000 2.057 145 K HA -0.033 4.287 4.320 -0.001 0.000 0.206 145 K C 1.701 178.419 176.600 0.198 0.000 1.050 145 K CA 1.056 57.392 56.287 0.083 0.000 0.935 145 K CB -0.661 31.877 32.500 0.063 0.000 0.715 145 K HN 0.521 nan 8.250 nan 0.000 0.439 146 Y N 1.581 121.892 120.300 0.018 0.000 2.114 146 Y HA -0.237 4.312 4.550 -0.002 0.000 0.282 146 Y C 1.803 177.741 175.900 0.065 0.000 1.165 146 Y CA 1.282 59.432 58.100 0.083 0.000 1.148 146 Y CB -0.447 38.084 38.460 0.118 0.000 0.972 146 Y HN 0.077 nan 8.280 nan 0.000 0.504 147 K N -0.008 120.505 120.400 0.188 0.000 2.032 147 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 147 K C 1.927 178.567 176.600 0.066 0.000 1.048 147 K CA 1.898 58.237 56.287 0.087 0.000 0.927 147 K CB -0.319 32.208 32.500 0.045 0.000 0.712 147 K HN 0.384 nan 8.250 nan 0.000 0.441 148 E N 0.878 121.118 120.200 0.066 0.000 2.153 148 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 148 E C 1.793 178.420 176.600 0.045 0.000 0.988 148 E CA 0.859 57.287 56.400 0.046 0.000 0.811 148 E CB -0.084 29.642 29.700 0.043 0.000 0.746 148 E HN 0.251 nan 8.360 nan 0.000 0.466 149 L N -0.567 120.694 121.223 0.062 0.000 2.552 149 L HA 0.091 4.431 4.340 -0.001 0.000 0.227 149 L C 1.342 178.230 176.870 0.030 0.000 1.146 149 L CA 0.445 55.308 54.840 0.039 0.000 0.858 149 L CB 0.028 42.106 42.059 0.032 0.000 0.969 149 L HN 0.326 nan 8.230 nan 0.000 0.451 150 G N -1.100 107.729 108.800 0.048 0.000 2.131 150 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.223 150 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.223 150 G C 0.290 175.235 174.900 0.074 0.000 0.990 150 G CA 0.360 45.484 45.100 0.040 0.000 0.671 150 G HN 0.333 nan 8.290 nan 0.000 0.521 151 Y N 0.087 120.335 120.300 -0.086 0.000 2.576 151 Y HA 0.406 4.958 4.550 0.002 0.000 0.282 151 Y C 1.272 177.136 175.900 -0.060 0.000 1.139 151 Y CA 1.312 59.330 58.100 -0.138 0.000 1.265 151 Y CB 0.127 38.388 38.460 -0.332 0.000 1.376 151 Y HN 0.421 nan 8.280 nan 0.000 0.511 152 Q N 1.904 121.692 119.800 -0.020 0.000 2.363 152 Q HA 0.050 4.390 4.340 -0.001 0.000 0.310 152 Q C -0.656 175.182 176.000 -0.270 0.000 1.226 152 Q CA 1.266 57.052 55.803 -0.029 0.000 0.978 152 Q CB -1.182 27.547 28.738 -0.017 0.000 1.077 152 Q HN 0.810 nan 8.270 nan 0.000 0.296 153 G N 0.000 108.620 108.800 -0.300 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.875 45.100 -0.375 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925