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 3o01_1_B DATA FIRST_RESID 42 DATA SEQUENCE GTDIISLSQA ATKIHQAQQT LQSTPPISEE NNDERTLARQ QLTSSLNALA DATA SEQUENCE KSGVSLSAEQ NENLRSAFSA PTSALFSXXX XXXXXXXXXX XXIWDMVSQN DATA SEQUENCE ISAIGDSYLG VYENVVAVYT DFYQAFSDIL SKMGGWLLPG KDGNTVKLDV DATA SEQUENCE TSLKNDLNSL VNKYNQINSN TVLFPAQSXX GVKVATEAEA RQWLSELNLP DATA SEQUENCE NSSLKSYGSG YVVTVDLTPL QKMVQDIDGL GAPGKDSKLE MDNAKYQAWQ DATA SEQUENCE SGFKAQEENM KTTLQTLTQK YSNANSLYDN LVKVLSSTIS SSLETAK 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 42 G HA2 0.000 nan 3.960 nan 0.000 0.244 42 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 42 G C 0.000 174.900 174.900 0.001 0.000 0.946 42 G CA 0.000 45.103 45.100 0.004 0.000 0.502 43 T N -0.251 114.302 114.554 -0.002 0.000 3.100 43 T HA 0.148 4.498 4.350 -0.001 0.000 0.253 43 T C 1.375 176.067 174.700 -0.014 0.000 1.118 43 T CA 1.462 63.557 62.100 -0.008 0.000 1.058 43 T CB 0.168 69.030 68.868 -0.010 0.000 0.953 43 T HN 0.074 nan 8.240 nan 0.000 0.515 44 D N 2.332 122.727 120.400 -0.008 0.000 2.144 44 D HA -0.054 4.586 4.640 -0.001 0.000 0.200 44 D C 2.309 178.601 176.300 -0.014 0.000 0.978 44 D CA 0.902 54.896 54.000 -0.010 0.000 0.833 44 D CB -0.225 40.581 40.800 0.010 0.000 0.961 44 D HN 0.483 nan 8.370 nan 0.000 0.470 45 I N -0.272 120.295 120.570 -0.006 0.000 2.208 45 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 45 I C 2.379 178.488 176.117 -0.014 0.000 1.097 45 I CA 1.187 62.484 61.300 -0.005 0.000 1.363 45 I CB -1.286 36.715 38.000 0.002 0.000 1.051 45 I HN 0.000 nan 8.210 nan 0.000 0.413 46 I N 1.289 121.849 120.570 -0.017 0.000 2.179 46 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 46 I C 2.864 178.958 176.117 -0.038 0.000 1.088 46 I CA 1.444 62.731 61.300 -0.022 0.000 1.357 46 I CB -0.368 37.621 38.000 -0.019 0.000 1.051 46 I HN 0.213 nan 8.210 nan 0.000 0.409 47 S N 0.932 116.601 115.700 -0.051 0.000 2.353 47 S HA -0.155 4.314 4.470 -0.001 0.000 0.222 47 S C 2.012 176.546 174.600 -0.111 0.000 1.035 47 S CA 1.436 59.585 58.200 -0.085 0.000 1.025 47 S CB -0.374 62.768 63.200 -0.097 0.000 0.902 47 S HN 0.289 nan 8.310 nan 0.000 0.440 48 L N 1.451 122.618 121.223 -0.093 0.000 2.093 48 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 48 L C 2.697 179.524 176.870 -0.071 0.000 1.085 48 L CA 1.411 56.192 54.840 -0.098 0.000 0.755 48 L CB -0.555 41.476 42.059 -0.047 0.000 0.904 48 L HN 0.419 nan 8.230 nan 0.000 0.435 49 S N -1.646 114.029 115.700 -0.042 0.000 2.406 49 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 49 S C 1.928 176.512 174.600 -0.026 0.000 1.020 49 S CA 0.328 58.517 58.200 -0.019 0.000 0.965 49 S CB -0.228 62.971 63.200 -0.002 0.000 0.798 49 S HN 0.348 nan 8.310 nan 0.000 0.488 50 Q N 1.688 121.463 119.800 -0.041 0.000 2.050 50 Q HA -0.000 4.339 4.340 -0.001 0.000 0.202 50 Q C 2.670 178.633 176.000 -0.062 0.000 0.980 50 Q CA 1.788 57.565 55.803 -0.043 0.000 0.840 50 Q CB -1.022 27.685 28.738 -0.052 0.000 0.898 50 Q HN 0.717 nan 8.270 nan 0.000 0.424 51 A N 1.198 123.955 122.820 -0.105 0.000 1.883 51 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 51 A C 2.356 179.870 177.584 -0.117 0.000 1.186 51 A CA 2.250 54.203 52.037 -0.140 0.000 0.624 51 A CB -0.810 18.051 19.000 -0.231 0.000 0.822 51 A HN 0.397 nan 8.150 nan 0.000 0.444 52 A N -1.159 121.598 122.820 -0.105 0.000 1.933 52 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 52 A C 2.314 179.845 177.584 -0.088 0.000 1.175 52 A CA 2.366 54.322 52.037 -0.134 0.000 0.628 52 A CB -1.212 17.750 19.000 -0.064 0.000 0.814 52 A HN 0.463 nan 8.150 nan 0.000 0.444 53 T N -0.002 114.561 114.554 0.015 0.000 2.701 53 T HA -0.105 4.244 4.350 -0.001 0.000 0.263 53 T C 1.935 176.674 174.700 0.066 0.000 1.040 53 T CA 1.600 63.753 62.100 0.088 0.000 1.147 53 T CB -0.207 68.697 68.868 0.059 0.000 0.865 53 T HN 0.542 nan 8.240 nan 0.000 0.426 54 K N 0.681 121.091 120.400 0.016 0.000 2.032 54 K HA -0.075 4.244 4.320 -0.001 0.000 0.209 54 K C 2.202 178.815 176.600 0.022 0.000 1.048 54 K CA 1.165 57.461 56.287 0.015 0.000 0.927 54 K CB -0.329 32.165 32.500 -0.009 0.000 0.712 54 K HN 0.217 nan 8.250 nan 0.000 0.441 55 I N 0.901 121.458 120.570 -0.022 0.000 2.208 55 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 55 I C 2.094 178.222 176.117 0.020 0.000 1.097 55 I CA 1.782 63.065 61.300 -0.027 0.000 1.363 55 I CB -1.503 36.431 38.000 -0.110 0.000 1.051 55 I HN 0.280 nan 8.210 nan 0.000 0.413 56 H N 0.187 119.283 119.070 0.042 0.000 2.387 56 H HA -0.155 4.401 4.556 -0.001 0.000 0.299 56 H C 2.386 177.741 175.328 0.044 0.000 1.090 56 H CA 1.198 57.272 56.048 0.043 0.000 1.332 56 H CB 0.143 29.924 29.762 0.031 0.000 1.386 56 H HN 0.425 nan 8.280 nan 0.000 0.516 57 Q N 0.196 120.093 119.800 0.161 0.000 1.993 57 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 57 Q C 2.727 178.786 176.000 0.097 0.000 0.984 57 Q CA 1.145 57.010 55.803 0.104 0.000 0.837 57 Q CB -0.142 28.640 28.738 0.074 0.000 0.902 57 Q HN 0.489 nan 8.270 nan 0.000 0.423 58 A N 1.031 123.909 122.820 0.096 0.000 1.892 58 A HA -0.345 3.974 4.320 -0.001 0.000 0.218 58 A C 2.016 179.678 177.584 0.130 0.000 1.188 58 A CA 2.059 54.160 52.037 0.106 0.000 0.631 58 A CB -0.834 18.235 19.000 0.115 0.000 0.822 58 A HN 0.473 nan 8.150 nan 0.000 0.447 59 Q N -1.396 118.492 119.800 0.146 0.000 2.124 59 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 59 Q C 2.191 178.269 176.000 0.131 0.000 0.977 59 Q CA 1.630 57.528 55.803 0.160 0.000 0.850 59 Q CB -0.124 28.716 28.738 0.171 0.000 0.901 59 Q HN 0.651 nan 8.270 nan 0.000 0.429 60 Q N -0.427 119.441 119.800 0.114 0.000 2.079 60 Q HA -0.108 4.232 4.340 -0.001 0.000 0.200 60 Q C 2.115 178.160 176.000 0.075 0.000 0.974 60 Q CA 1.872 57.726 55.803 0.085 0.000 0.840 60 Q CB -0.464 28.316 28.738 0.070 0.000 0.898 60 Q HN 0.417 nan 8.270 nan 0.000 0.430 61 T N 1.838 116.437 114.554 0.076 0.000 2.746 61 T HA -0.081 4.269 4.350 -0.001 0.000 0.267 61 T C 2.002 176.744 174.700 0.070 0.000 1.039 61 T CA 0.919 63.058 62.100 0.064 0.000 1.142 61 T CB -0.170 68.733 68.868 0.058 0.000 0.866 61 T HN 0.176 nan 8.240 nan 0.000 0.444 62 L N 0.515 121.790 121.223 0.086 0.000 2.313 62 L HA 0.026 4.366 4.340 -0.001 0.000 0.214 62 L C 2.757 179.689 176.870 0.103 0.000 1.119 62 L CA 0.711 55.606 54.840 0.091 0.000 0.809 62 L CB -0.344 41.776 42.059 0.100 0.000 0.933 62 L HN 0.127 nan 8.230 nan 0.000 0.449 63 Q N -0.490 119.367 119.800 0.095 0.000 2.389 63 Q HA -0.022 4.318 4.340 -0.001 0.000 0.204 63 Q C 2.175 178.220 176.000 0.075 0.000 0.944 63 Q CA 1.305 57.159 55.803 0.085 0.000 0.908 63 Q CB 0.397 29.181 28.738 0.077 0.000 1.002 63 Q HN 0.577 nan 8.270 nan 0.000 0.493 64 S N -1.962 113.779 115.700 0.069 0.000 2.549 64 S HA 0.135 4.605 4.470 -0.001 0.000 0.225 64 S C 0.773 175.404 174.600 0.053 0.000 1.039 64 S CA -0.351 57.883 58.200 0.056 0.000 0.942 64 S CB 0.477 63.705 63.200 0.046 0.000 0.881 64 S HN -0.034 nan 8.310 nan 0.000 0.503 65 T N 5.791 120.380 114.554 0.058 0.000 2.781 65 T HA 0.487 4.837 4.350 -0.001 0.000 0.305 65 T C -2.844 171.882 174.700 0.043 0.000 1.001 65 T CA -1.362 60.764 62.100 0.043 0.000 0.950 65 T CB 1.380 70.270 68.868 0.037 0.000 0.955 65 T HN 0.264 nan 8.240 nan 0.000 0.471 66 P HA 0.243 nan 4.420 nan 0.000 0.275 66 P C -2.615 174.644 177.300 -0.068 0.000 1.228 66 P CA -1.901 61.196 63.100 -0.005 0.000 0.786 66 P CB 0.276 31.974 31.700 -0.003 0.000 0.927 67 P HA 0.151 nan 4.420 nan 0.000 0.218 67 P C 0.254 177.452 177.300 -0.170 0.000 1.793 67 P CA -0.179 62.784 63.100 -0.227 0.000 0.941 67 P CB -0.872 30.533 31.700 -0.492 0.000 1.919 68 I N -1.993 118.524 120.570 -0.089 0.000 4.025 68 I HA 0.297 4.467 4.170 -0.001 0.000 0.336 68 I C 0.259 176.368 176.117 -0.015 0.000 1.390 68 I CA -0.664 60.608 61.300 -0.046 0.000 1.099 68 I CB -0.276 37.709 38.000 -0.025 0.000 1.049 68 I HN -0.028 nan 8.210 nan 0.000 0.394 69 S N -1.455 114.233 115.700 -0.021 0.000 2.570 69 S HA 0.400 4.870 4.470 -0.001 0.000 0.270 69 S C 0.485 175.076 174.600 -0.014 0.000 1.149 69 S CA -0.606 57.590 58.200 -0.007 0.000 0.837 69 S CB 1.553 64.752 63.200 -0.001 0.000 1.124 69 S HN 0.207 nan 8.310 nan 0.000 0.465 70 E N 0.628 120.822 120.200 -0.010 0.000 2.097 70 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 70 E C 1.220 177.812 176.600 -0.014 0.000 1.000 70 E CA 1.956 58.347 56.400 -0.016 0.000 0.804 70 E CB -0.122 29.568 29.700 -0.015 0.000 0.740 70 E HN 0.749 nan 8.360 nan 0.000 0.454 71 E N 0.381 120.575 120.200 -0.009 0.000 2.047 71 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 71 E C 1.886 178.483 176.600 -0.005 0.000 0.987 71 E CA 1.291 57.687 56.400 -0.006 0.000 0.799 71 E CB -0.139 29.560 29.700 -0.002 0.000 0.752 71 E HN 0.188 nan 8.360 nan 0.000 0.449 72 N N 0.660 119.356 118.700 -0.007 0.000 2.104 72 N HA -0.127 4.613 4.740 -0.001 0.000 0.190 72 N C 1.351 176.855 175.510 -0.010 0.000 1.024 72 N CA 1.033 54.079 53.050 -0.007 0.000 0.853 72 N CB -0.330 38.149 38.487 -0.013 0.000 1.008 72 N HN 0.115 nan 8.380 nan 0.000 0.424 73 N N 1.014 119.703 118.700 -0.019 0.000 2.166 73 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 73 N C 0.909 176.412 175.510 -0.012 0.000 1.019 73 N CA 0.833 53.870 53.050 -0.021 0.000 0.856 73 N CB -0.378 38.090 38.487 -0.032 0.000 0.993 73 N HN 0.285 nan 8.380 nan 0.000 0.426 74 D N 1.059 121.453 120.400 -0.010 0.000 2.123 74 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 74 D C 1.664 177.965 176.300 0.002 0.000 0.992 74 D CA 0.934 54.931 54.000 -0.005 0.000 0.833 74 D CB -0.121 40.676 40.800 -0.005 0.000 0.954 74 D HN 0.473 nan 8.370 nan 0.000 0.455 75 E N 0.409 120.612 120.200 0.005 0.000 2.072 75 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 75 E C 2.265 178.874 176.600 0.015 0.000 0.985 75 E CA 0.539 56.947 56.400 0.012 0.000 0.801 75 E CB 0.034 29.742 29.700 0.014 0.000 0.750 75 E HN 0.240 nan 8.360 nan 0.000 0.452 76 R N 0.344 120.851 120.500 0.011 0.000 2.073 76 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 76 R C 2.505 178.804 176.300 -0.002 0.000 1.134 76 R CA 1.737 57.843 56.100 0.009 0.000 0.952 76 R CB -0.554 29.753 30.300 0.010 0.000 0.850 76 R HN 0.109 nan 8.270 nan 0.000 0.433 77 T N 1.601 116.154 114.554 -0.001 0.000 2.720 77 T HA -0.112 4.238 4.350 -0.001 0.000 0.268 77 T C 1.715 176.426 174.700 0.018 0.000 1.037 77 T CA 1.058 63.161 62.100 0.004 0.000 1.144 77 T CB -0.149 68.721 68.868 0.004 0.000 0.864 77 T HN -0.016 nan 8.240 nan 0.000 0.444 78 L N 1.197 122.431 121.223 0.018 0.000 2.046 78 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 78 L C 2.808 179.699 176.870 0.035 0.000 1.077 78 L CA 1.474 56.329 54.840 0.024 0.000 0.747 78 L CB -1.438 40.632 42.059 0.020 0.000 0.896 78 L HN 0.246 nan 8.230 nan 0.000 0.432 79 A N -0.795 122.047 122.820 0.037 0.000 1.940 79 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 79 A C 2.481 180.111 177.584 0.076 0.000 1.176 79 A CA 1.555 53.624 52.037 0.054 0.000 0.631 79 A CB -0.427 18.607 19.000 0.056 0.000 0.814 79 A HN 0.373 nan 8.150 nan 0.000 0.446 80 R N -0.826 119.713 120.500 0.065 0.000 2.115 80 R HA -0.077 4.262 4.340 -0.001 0.000 0.226 80 R C 2.388 178.754 176.300 0.110 0.000 1.100 80 R CA 1.339 57.506 56.100 0.112 0.000 0.980 80 R CB -0.251 30.086 30.300 0.061 0.000 0.875 80 R HN 0.695 nan 8.270 nan 0.000 0.445 81 Q N 0.420 120.263 119.800 0.073 0.000 2.119 81 Q HA -0.212 4.128 4.340 -0.001 0.000 0.201 81 Q C 2.151 178.182 176.000 0.052 0.000 0.972 81 Q CA 1.331 57.170 55.803 0.060 0.000 0.847 81 Q CB -0.044 28.720 28.738 0.043 0.000 0.903 81 Q HN 0.372 nan 8.270 nan 0.000 0.433 82 Q N 0.988 120.818 119.800 0.050 0.000 2.061 82 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 82 Q C 2.123 178.148 176.000 0.042 0.000 0.984 82 Q CA 1.245 57.071 55.803 0.040 0.000 0.846 82 Q CB -0.153 28.610 28.738 0.042 0.000 0.902 82 Q HN 0.451 nan 8.270 nan 0.000 0.421 83 L N 0.573 121.839 121.223 0.071 0.000 1.994 83 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 83 L C 2.573 179.476 176.870 0.055 0.000 1.071 83 L CA 2.140 57.026 54.840 0.076 0.000 0.745 83 L CB -0.640 41.508 42.059 0.148 0.000 0.892 83 L HN 0.499 nan 8.230 nan 0.000 0.431 84 T N -3.231 111.370 114.554 0.078 0.000 2.833 84 T HA -0.164 4.186 4.350 -0.001 0.000 0.269 84 T C 1.959 176.673 174.700 0.024 0.000 1.054 84 T CA 1.306 63.442 62.100 0.060 0.000 1.135 84 T CB -0.774 68.145 68.868 0.085 0.000 0.869 84 T HN 0.599 nan 8.240 nan 0.000 0.466 85 S N 1.519 117.229 115.700 0.018 0.000 2.406 85 S HA -0.045 4.425 4.470 -0.001 0.000 0.228 85 S C 2.262 176.842 174.600 -0.034 0.000 1.020 85 S CA 0.899 59.098 58.200 -0.002 0.000 0.965 85 S CB -0.814 62.389 63.200 0.004 0.000 0.798 85 S HN 0.523 nan 8.310 nan 0.000 0.488 86 S N 2.534 118.208 115.700 -0.044 0.000 2.368 86 S HA 0.085 4.554 4.470 -0.001 0.000 0.225 86 S C 1.792 176.297 174.600 -0.158 0.000 1.030 86 S CA 1.381 59.525 58.200 -0.093 0.000 0.999 86 S CB -0.605 62.545 63.200 -0.084 0.000 0.844 86 S HN 0.465 nan 8.310 nan 0.000 0.459 87 L N 1.579 122.731 121.223 -0.118 0.000 2.093 87 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 87 L C 2.120 178.931 176.870 -0.097 0.000 1.085 87 L CA 0.812 55.573 54.840 -0.132 0.000 0.755 87 L CB -0.685 41.370 42.059 -0.007 0.000 0.904 87 L HN 0.232 nan 8.230 nan 0.000 0.435 88 N N 0.532 119.204 118.700 -0.048 0.000 2.166 88 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 88 N C 1.894 177.368 175.510 -0.060 0.000 1.019 88 N CA 1.478 54.513 53.050 -0.026 0.000 0.856 88 N CB -0.348 38.136 38.487 -0.005 0.000 0.993 88 N HN 0.300 nan 8.380 nan 0.000 0.426 89 A N 1.012 123.776 122.820 -0.093 0.000 1.933 89 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 89 A C 2.319 179.799 177.584 -0.173 0.000 1.175 89 A CA 0.878 52.849 52.037 -0.110 0.000 0.628 89 A CB -0.647 18.290 19.000 -0.106 0.000 0.814 89 A HN 0.213 nan 8.150 nan 0.000 0.444 90 L N -1.017 120.023 121.223 -0.306 0.000 2.109 90 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 90 L C 3.081 179.741 176.870 -0.350 0.000 1.086 90 L CA 0.904 55.428 54.840 -0.527 0.000 0.760 90 L CB -0.507 40.836 42.059 -1.194 0.000 0.910 90 L HN 0.439 nan 8.230 nan 0.000 0.437 91 A N -0.043 122.689 122.820 -0.146 0.000 1.902 91 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 91 A C 2.344 179.952 177.584 0.040 0.000 1.181 91 A CA 1.406 53.494 52.037 0.084 0.000 0.623 91 A CB -0.265 18.809 19.000 0.124 0.000 0.818 91 A HN 0.253 nan 8.150 nan 0.000 0.443 92 K N 0.765 121.158 120.400 -0.011 0.000 1.973 92 K HA -0.082 4.238 4.320 -0.001 0.000 0.212 92 K C 1.380 177.975 176.600 -0.008 0.000 1.047 92 K CA 1.146 57.429 56.287 -0.007 0.000 0.937 92 K CB -0.589 31.899 32.500 -0.020 0.000 0.721 92 K HN 0.623 nan 8.250 nan 0.000 0.440 93 S N 0.103 115.782 115.700 -0.035 0.000 2.566 93 S HA 0.033 4.502 4.470 -0.001 0.000 0.280 93 S C 1.408 176.010 174.600 0.003 0.000 1.343 93 S CA -0.188 57.996 58.200 -0.027 0.000 1.036 93 S CB 1.095 64.261 63.200 -0.057 0.000 0.866 93 S HN 0.366 nan 8.310 nan 0.000 0.526 94 G N 1.274 110.086 108.800 0.018 0.000 2.679 94 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 94 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 94 G C 0.799 175.754 174.900 0.091 0.000 1.267 94 G CA 0.658 45.786 45.100 0.047 0.000 0.799 94 G HN 1.874 nan 8.290 nan 0.000 0.606 95 V N 1.474 121.439 119.914 0.084 0.000 5.698 95 V HA -0.095 4.024 4.120 -0.001 0.000 0.273 95 V C 0.558 176.830 176.094 0.296 0.000 0.770 95 V CA 0.566 62.957 62.300 0.152 0.000 0.993 95 V CB -1.108 30.768 31.823 0.088 0.000 1.119 95 V HN 1.134 nan 8.190 nan 0.000 0.431 96 S N 7.002 122.814 115.700 0.188 0.000 2.747 96 S HA 0.943 5.412 4.470 -0.001 0.000 0.300 96 S C -0.476 174.185 174.600 0.100 0.000 1.121 96 S CA -0.992 57.287 58.200 0.131 0.000 0.995 96 S CB 2.328 65.563 63.200 0.058 0.000 1.113 96 S HN 0.819 nan 8.310 nan 0.000 0.547 97 L N 0.918 122.142 121.223 0.002 0.000 2.257 97 L HA 0.611 4.950 4.340 -0.001 0.000 0.257 97 L C 0.408 177.257 176.870 -0.034 0.000 1.033 97 L CA -1.071 53.756 54.840 -0.021 0.000 0.835 97 L CB 2.078 44.062 42.059 -0.125 0.000 1.398 97 L HN 0.955 nan 8.230 nan 0.000 0.429 98 S N -0.288 115.396 115.700 -0.028 0.000 2.600 98 S HA 0.333 4.803 4.470 -0.001 0.000 0.265 98 S C 0.950 175.522 174.600 -0.047 0.000 1.325 98 S CA -0.061 58.123 58.200 -0.027 0.000 1.002 98 S CB 1.336 64.527 63.200 -0.015 0.000 0.921 98 S HN 0.707 nan 8.310 nan 0.000 0.554 99 A N 0.246 123.043 122.820 -0.038 0.000 1.972 99 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 99 A C 2.123 179.680 177.584 -0.046 0.000 1.169 99 A CA 1.531 53.541 52.037 -0.044 0.000 0.635 99 A CB -0.998 17.982 19.000 -0.033 0.000 0.810 99 A HN 0.987 nan 8.150 nan 0.000 0.446 100 E N -0.338 119.841 120.200 -0.036 0.000 2.051 100 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 100 E C 2.176 178.753 176.600 -0.039 0.000 0.991 100 E CA 1.398 57.779 56.400 -0.032 0.000 0.799 100 E CB -0.129 29.558 29.700 -0.021 0.000 0.748 100 E HN 0.774 nan 8.360 nan 0.000 0.449 101 Q N 0.004 119.776 119.800 -0.047 0.000 2.079 101 Q HA -0.138 4.202 4.340 -0.001 0.000 0.200 101 Q C 2.049 177.985 176.000 -0.106 0.000 0.974 101 Q CA 1.192 56.957 55.803 -0.063 0.000 0.840 101 Q CB -0.026 28.675 28.738 -0.062 0.000 0.898 101 Q HN 0.198 nan 8.270 nan 0.000 0.430 102 N N 0.592 119.218 118.700 -0.124 0.000 2.084 102 N HA -0.176 4.564 4.740 -0.001 0.000 0.190 102 N C 1.559 177.008 175.510 -0.102 0.000 1.030 102 N CA 1.207 54.166 53.050 -0.152 0.000 0.849 102 N CB -0.112 38.294 38.487 -0.136 0.000 1.012 102 N HN 0.157 nan 8.380 nan 0.000 0.423 103 E N 0.599 120.758 120.200 -0.069 0.000 2.107 103 E HA 0.015 4.364 4.350 -0.001 0.000 0.191 103 E C 1.409 177.988 176.600 -0.035 0.000 0.982 103 E CA 0.607 56.977 56.400 -0.049 0.000 0.809 103 E CB -0.197 29.479 29.700 -0.040 0.000 0.756 103 E HN 0.253 nan 8.360 nan 0.000 0.459 104 N N -0.018 118.662 118.700 -0.032 0.000 2.061 104 N HA -0.159 4.581 4.740 -0.001 0.000 0.193 104 N C 1.703 177.221 175.510 0.014 0.000 1.030 104 N CA 1.041 54.081 53.050 -0.016 0.000 0.856 104 N CB -0.270 38.210 38.487 -0.013 0.000 1.023 104 N HN 0.213 nan 8.380 nan 0.000 0.424 105 L N 0.383 121.616 121.223 0.015 0.000 2.072 105 L HA -0.012 4.328 4.340 -0.001 0.000 0.205 105 L C 2.392 179.338 176.870 0.126 0.000 1.079 105 L CA 0.763 55.668 54.840 0.108 0.000 0.752 105 L CB -0.211 41.816 42.059 -0.053 0.000 0.906 105 L HN 0.129 nan 8.230 nan 0.000 0.436 106 R N -0.705 119.805 120.500 0.017 0.000 2.096 106 R HA -0.160 4.179 4.340 -0.001 0.000 0.235 106 R C 2.586 178.898 176.300 0.020 0.000 1.127 106 R CA 1.594 57.701 56.100 0.012 0.000 0.968 106 R CB -0.379 29.904 30.300 -0.028 0.000 0.861 106 R HN 0.252 nan 8.270 nan 0.000 0.440 107 S N 0.333 116.032 115.700 -0.001 0.000 2.345 107 S HA -0.100 4.370 4.470 -0.001 0.000 0.220 107 S C 2.062 176.628 174.600 -0.057 0.000 1.031 107 S CA 1.190 59.372 58.200 -0.030 0.000 0.996 107 S CB -0.083 63.094 63.200 -0.038 0.000 0.882 107 S HN 0.424 nan 8.310 nan 0.000 0.445 108 A N 0.263 123.047 122.820 -0.060 0.000 1.902 108 A HA 0.136 4.456 4.320 -0.001 0.000 0.217 108 A C 1.195 178.579 177.584 -0.333 0.000 1.181 108 A CA 0.992 52.902 52.037 -0.211 0.000 0.623 108 A CB -0.717 18.128 19.000 -0.259 0.000 0.818 108 A HN 0.588 nan 8.150 nan 0.000 0.443 109 F N 1.386 121.289 119.950 -0.078 0.000 2.980 109 F HA 0.226 4.753 4.527 -0.001 0.000 0.299 109 F C 0.881 176.635 175.800 -0.076 0.000 1.211 109 F CA 0.050 58.005 58.000 -0.073 0.000 1.328 109 F CB 0.103 39.068 39.000 -0.058 0.000 1.154 109 F HN 0.126 nan 8.300 nan 0.000 0.528 110 S N 0.289 115.980 115.700 -0.016 0.000 2.509 110 S HA 0.925 5.394 4.470 -0.001 0.000 0.297 110 S C -0.345 174.170 174.600 -0.141 0.000 1.118 110 S CA -0.650 57.518 58.200 -0.053 0.000 1.074 110 S CB 2.275 65.436 63.200 -0.064 0.000 1.038 110 S HN 0.259 nan 8.310 nan 0.000 0.498 111 A N 2.115 124.840 122.820 -0.158 0.000 2.539 111 A HA 0.865 5.184 4.320 -0.001 0.000 0.296 111 A C -3.002 174.433 177.584 -0.248 0.000 1.073 111 A CA -1.602 50.243 52.037 -0.320 0.000 0.700 111 A CB -0.094 18.680 19.000 -0.375 0.000 1.296 111 A HN 0.688 nan 8.150 nan 0.000 0.405 112 P HA 0.365 nan 4.420 nan 0.000 0.270 112 P C -0.440 176.852 177.300 -0.014 0.000 1.223 112 P CA 0.086 63.100 63.100 -0.144 0.000 0.785 112 P CB 0.365 31.984 31.700 -0.135 0.000 0.923 113 T N 1.512 116.074 114.554 0.014 0.000 2.794 113 T HA 0.491 4.841 4.350 -0.001 0.000 0.304 113 T C -0.167 174.571 174.700 0.064 0.000 0.973 113 T CA -0.317 61.814 62.100 0.051 0.000 0.972 113 T CB -0.527 68.359 68.868 0.030 0.000 0.952 113 T HN 0.557 nan 8.240 nan 0.000 0.509 114 S N 1.176 116.939 115.700 0.105 0.000 2.611 114 S HA 0.680 5.149 4.470 -0.001 0.000 0.268 114 S C 1.195 175.832 174.600 0.060 0.000 1.156 114 S CA -0.518 57.719 58.200 0.062 0.000 0.817 114 S CB 0.942 64.162 63.200 0.033 0.000 1.122 114 S HN 0.424 nan 8.310 nan 0.000 0.466 115 A N 0.446 123.272 122.820 0.010 0.000 2.024 115 A HA 0.047 4.366 4.320 -0.001 0.000 0.220 115 A C 1.841 179.445 177.584 0.033 0.000 1.164 115 A CA 1.516 53.585 52.037 0.054 0.000 0.643 115 A CB -1.147 17.883 19.000 0.049 0.000 0.806 115 A HN 0.784 nan 8.150 nan 0.000 0.451 116 L N -2.888 118.197 121.223 -0.231 0.000 2.201 116 L HA -0.076 4.263 4.340 -0.001 0.000 0.212 116 L C 2.019 178.583 176.870 -0.510 0.000 1.105 116 L CA 1.151 55.691 54.840 -0.500 0.000 0.775 116 L CB -0.398 41.049 42.059 -1.021 0.000 0.913 116 L HN 0.432 nan 8.230 nan 0.000 0.440 117 F N -1.568 118.427 119.950 0.076 0.000 2.531 117 F HA 0.178 4.704 4.527 -0.001 0.000 0.273 117 F C 1.771 177.638 175.800 0.112 0.000 0.960 117 F CA -0.318 57.730 58.000 0.081 0.000 1.207 117 F CB -0.322 38.658 39.000 -0.034 0.000 1.012 117 F HN -0.247 nan 8.300 nan 0.000 0.738 135 W N 2.511 123.763 121.300 -0.080 0.000 2.465 135 W HA -0.073 4.587 4.660 -0.001 0.000 0.268 135 W C 1.964 178.425 176.519 -0.097 0.000 1.242 135 W CA 0.971 58.254 57.345 -0.103 0.000 1.248 135 W CB -0.087 29.327 29.460 -0.075 0.000 1.118 135 W HN 0.125 nan 8.180 nan 0.000 0.587 136 D N -0.235 120.241 120.400 0.127 0.000 2.162 136 D HA -0.139 4.500 4.640 -0.001 0.000 0.203 136 D C 2.193 178.502 176.300 0.016 0.000 0.967 136 D CA 0.942 54.981 54.000 0.065 0.000 0.840 136 D CB -0.253 40.579 40.800 0.054 0.000 0.972 136 D HN 0.069 nan 8.370 nan 0.000 0.482 137 M N 1.140 120.727 119.600 -0.023 0.000 2.117 137 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 137 M C 2.024 178.278 176.300 -0.076 0.000 1.065 137 M CA 1.087 56.362 55.300 -0.041 0.000 1.114 137 M CB -0.323 32.239 32.600 -0.063 0.000 1.361 137 M HN -0.166 nan 8.290 nan 0.000 0.408 138 V N -0.181 119.627 119.914 -0.176 0.000 2.343 138 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 138 V C 2.617 178.578 176.094 -0.221 0.000 1.051 138 V CA 2.019 64.074 62.300 -0.408 0.000 1.036 138 V CB -1.054 30.404 31.823 -0.608 0.000 0.654 138 V HN 0.604 nan 8.190 nan 0.000 0.451 139 S N -0.937 114.722 115.700 -0.069 0.000 2.359 139 S HA -0.333 4.136 4.470 -0.001 0.000 0.224 139 S C 2.108 176.735 174.600 0.045 0.000 1.035 139 S CA 2.386 60.590 58.200 0.006 0.000 1.018 139 S CB -0.229 62.996 63.200 0.040 0.000 0.876 139 S HN 0.688 nan 8.310 nan 0.000 0.448 140 Q N 0.153 119.979 119.800 0.043 0.000 2.046 140 Q HA -0.094 4.245 4.340 -0.001 0.000 0.200 140 Q C 1.767 177.832 176.000 0.107 0.000 0.975 140 Q CA 1.736 57.583 55.803 0.073 0.000 0.836 140 Q CB -0.141 28.631 28.738 0.057 0.000 0.896 140 Q HN 0.532 nan 8.270 nan 0.000 0.428 141 N N 0.498 119.261 118.700 0.105 0.000 2.171 141 N HA -0.108 4.632 4.740 -0.001 0.000 0.184 141 N C 1.620 177.274 175.510 0.239 0.000 1.021 141 N CA 0.938 54.086 53.050 0.164 0.000 0.854 141 N CB -0.191 38.401 38.487 0.174 0.000 0.994 141 N HN 0.281 nan 8.380 nan 0.000 0.426 142 I N 0.254 120.969 120.570 0.241 0.000 2.315 142 I HA -0.212 3.957 4.170 -0.001 0.000 0.248 142 I C 1.526 177.849 176.117 0.342 0.000 1.117 142 I CA 0.834 62.314 61.300 0.301 0.000 1.404 142 I CB 0.040 38.176 38.000 0.227 0.000 1.071 142 I HN 0.031 nan 8.210 nan 0.000 0.419 143 S N 0.754 116.605 115.700 0.251 0.000 2.382 143 S HA -0.169 4.300 4.470 -0.001 0.000 0.228 143 S C 2.100 176.854 174.600 0.256 0.000 1.027 143 S CA 1.319 59.660 58.200 0.236 0.000 0.991 143 S CB -0.291 63.006 63.200 0.162 0.000 0.823 143 S HN 0.641 nan 8.310 nan 0.000 0.469 144 A N 1.294 124.268 122.820 0.256 0.000 1.873 144 A HA -0.000 4.319 4.320 -0.001 0.000 0.215 144 A C 2.060 179.869 177.584 0.376 0.000 1.186 144 A CA 1.130 53.332 52.037 0.276 0.000 0.616 144 A CB -0.675 18.474 19.000 0.248 0.000 0.823 144 A HN 0.465 nan 8.150 nan 0.000 0.442 145 I N -0.140 120.692 120.570 0.436 0.000 2.179 145 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 145 I C 2.690 179.134 176.117 0.545 0.000 1.088 145 I CA 1.263 62.907 61.300 0.573 0.000 1.357 145 I CB -0.544 37.759 38.000 0.504 0.000 1.051 145 I HN 0.389 nan 8.210 nan 0.000 0.409 146 G N 0.178 109.274 108.800 0.493 0.000 2.404 146 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.215 146 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.215 146 G C 1.285 176.287 174.900 0.171 0.000 1.174 146 G CA 0.944 46.203 45.100 0.263 0.000 0.780 146 G HN 0.275 nan 8.290 nan 0.000 0.537 147 D N 0.464 120.987 120.400 0.204 0.000 2.110 147 D HA 0.008 4.647 4.640 -0.001 0.000 0.202 147 D C 2.807 179.215 176.300 0.179 0.000 0.975 147 D CA 1.123 55.215 54.000 0.153 0.000 0.839 147 D CB -0.309 40.577 40.800 0.145 0.000 0.996 147 D HN 0.236 nan 8.370 nan 0.000 0.464 148 S N -0.761 115.089 115.700 0.250 0.000 2.496 148 S HA -0.028 4.441 4.470 -0.001 0.000 0.224 148 S C 1.269 176.106 174.600 0.395 0.000 0.996 148 S CA 0.229 58.602 58.200 0.289 0.000 0.927 148 S CB 0.410 63.779 63.200 0.281 0.000 0.774 148 S HN 0.272 nan 8.310 nan 0.000 0.524 149 Y N 0.686 121.126 120.300 0.232 0.000 2.808 149 Y HA 0.355 4.904 4.550 -0.001 0.000 0.244 149 Y C 1.689 177.814 175.900 0.375 0.000 1.033 149 Y CA -0.093 58.181 58.100 0.288 0.000 1.415 149 Y CB -0.847 37.698 38.460 0.142 0.000 1.420 149 Y HN 0.084 nan 8.280 nan 0.000 0.484 150 L N 0.938 122.329 121.223 0.280 0.000 2.012 150 L HA -0.009 4.330 4.340 -0.001 0.000 0.210 150 L C 2.271 179.217 176.870 0.128 0.000 1.073 150 L CA 2.587 57.516 54.840 0.148 0.000 0.748 150 L CB -1.309 40.806 42.059 0.093 0.000 0.891 150 L HN 0.432 nan 8.230 nan 0.000 0.431 151 G N -1.254 107.600 108.800 0.090 0.000 2.442 151 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.219 151 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.219 151 G C 1.536 176.420 174.900 -0.027 0.000 1.141 151 G CA 1.137 46.258 45.100 0.035 0.000 0.763 151 G HN 0.360 nan 8.290 nan 0.000 0.554 152 V N -0.426 119.428 119.914 -0.101 0.000 2.307 152 V HA -0.152 3.968 4.120 -0.001 0.000 0.245 152 V C 2.356 178.257 176.094 -0.322 0.000 1.045 152 V CA 1.439 63.523 62.300 -0.360 0.000 1.024 152 V CB -0.695 30.577 31.823 -0.919 0.000 0.651 152 V HN 0.384 nan 8.190 nan 0.000 0.449 153 Y N 0.990 121.192 120.300 -0.164 0.000 2.207 153 Y HA -0.229 4.321 4.550 -0.001 0.000 0.287 153 Y C 2.543 178.448 175.900 0.008 0.000 1.156 153 Y CA 1.831 59.915 58.100 -0.027 0.000 1.182 153 Y CB -0.342 38.142 38.460 0.040 0.000 0.979 153 Y HN 0.389 nan 8.280 nan 0.000 0.521 154 E N -0.633 119.658 120.200 0.152 0.000 2.077 154 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 154 E C 1.943 178.502 176.600 -0.068 0.000 0.989 154 E CA 1.231 57.614 56.400 -0.028 0.000 0.800 154 E CB -0.267 29.435 29.700 0.002 0.000 0.746 154 E HN 0.390 nan 8.360 nan 0.000 0.452 155 N N 0.383 119.049 118.700 -0.057 0.000 2.120 155 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 155 N C 1.675 177.162 175.510 -0.038 0.000 1.024 155 N CA 0.989 54.000 53.050 -0.065 0.000 0.852 155 N CB -0.029 38.398 38.487 -0.099 0.000 1.003 155 N HN -0.059 nan 8.380 nan 0.000 0.424 156 V N -0.238 119.651 119.914 -0.041 0.000 2.287 156 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 156 V C 2.281 178.439 176.094 0.107 0.000 1.053 156 V CA 1.509 63.830 62.300 0.034 0.000 1.027 156 V CB -0.551 31.273 31.823 0.000 0.000 0.646 156 V HN 0.205 nan 8.190 nan 0.000 0.447 157 V N 0.030 119.968 119.914 0.040 0.000 2.358 157 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 157 V C 2.679 178.794 176.094 0.035 0.000 1.047 157 V CA 1.938 64.243 62.300 0.008 0.000 1.035 157 V CB -1.056 30.658 31.823 -0.182 0.000 0.658 157 V HN 0.562 nan 8.190 nan 0.000 0.452 158 A N -0.166 122.651 122.820 -0.006 0.000 1.883 158 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 158 A C 2.389 180.018 177.584 0.075 0.000 1.186 158 A CA 2.255 54.302 52.037 0.017 0.000 0.624 158 A CB -0.758 18.233 19.000 -0.014 0.000 0.822 158 A HN 0.331 nan 8.150 nan 0.000 0.444 159 V N -1.935 118.029 119.914 0.083 0.000 2.343 159 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 159 V C 2.361 178.534 176.094 0.131 0.000 1.051 159 V CA 2.012 64.377 62.300 0.108 0.000 1.036 159 V CB -0.944 30.917 31.823 0.063 0.000 0.654 159 V HN 0.643 nan 8.190 nan 0.000 0.451 160 Y N 1.018 121.370 120.300 0.087 0.000 2.314 160 Y HA -0.173 4.376 4.550 -0.001 0.000 0.293 160 Y C 2.727 178.747 175.900 0.200 0.000 1.129 160 Y CA 1.841 60.019 58.100 0.131 0.000 1.201 160 Y CB -0.462 38.038 38.460 0.067 0.000 0.999 160 Y HN 0.230 nan 8.280 nan 0.000 0.541 161 T N -0.465 114.258 114.554 0.282 0.000 2.746 161 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 161 T C 1.274 176.091 174.700 0.195 0.000 1.039 161 T CA 1.732 63.960 62.100 0.213 0.000 1.142 161 T CB -0.258 68.682 68.868 0.120 0.000 0.866 161 T HN 0.261 nan 8.240 nan 0.000 0.444 162 D N 0.282 120.787 120.400 0.175 0.000 2.183 162 D HA 0.031 4.671 4.640 -0.001 0.000 0.203 162 D C 1.613 178.015 176.300 0.170 0.000 0.969 162 D CA 0.341 54.440 54.000 0.165 0.000 0.842 162 D CB -0.355 40.548 40.800 0.172 0.000 0.957 162 D HN 0.355 nan 8.370 nan 0.000 0.484 163 F N 0.254 120.182 119.950 -0.038 0.000 2.102 163 F HA -0.226 4.300 4.527 -0.001 0.000 0.298 163 F C 2.151 177.881 175.800 -0.118 0.000 1.105 163 F CA 1.126 58.899 58.000 -0.378 0.000 1.239 163 F CB -0.489 37.979 39.000 -0.886 0.000 0.991 163 F HN -0.080 nan 8.300 nan 0.000 0.474 164 Y N 0.898 121.076 120.300 -0.202 0.000 2.293 164 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 164 Y C 2.653 178.517 175.900 -0.060 0.000 1.137 164 Y CA 1.873 59.883 58.100 -0.150 0.000 1.202 164 Y CB -0.672 37.853 38.460 0.109 0.000 0.990 164 Y HN 0.259 nan 8.280 nan 0.000 0.537 165 Q N 0.487 120.305 119.800 0.030 0.000 2.061 165 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 165 Q C 2.322 178.260 176.000 -0.104 0.000 0.984 165 Q CA 2.260 58.051 55.803 -0.019 0.000 0.846 165 Q CB -0.704 28.058 28.738 0.039 0.000 0.902 165 Q HN 0.478 nan 8.270 nan 0.000 0.421 166 A N -0.456 122.302 122.820 -0.102 0.000 1.940 166 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 166 A C 1.993 179.487 177.584 -0.150 0.000 1.176 166 A CA 1.480 53.471 52.037 -0.078 0.000 0.631 166 A CB -1.000 18.016 19.000 0.026 0.000 0.814 166 A HN 0.589 nan 8.150 nan 0.000 0.446 167 F N 1.414 121.067 119.950 -0.495 0.000 2.146 167 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 167 F C 2.440 178.015 175.800 -0.374 0.000 1.096 167 F CA 1.721 59.417 58.000 -0.508 0.000 1.275 167 F CB -0.543 37.955 39.000 -0.836 0.000 1.008 167 F HN 0.183 nan 8.300 nan 0.000 0.480 168 S N 0.279 115.623 115.700 -0.593 0.000 2.399 168 S HA -0.193 4.276 4.470 -0.001 0.000 0.231 168 S C 1.553 175.953 174.600 -0.333 0.000 1.022 168 S CA 1.364 59.269 58.200 -0.493 0.000 0.983 168 S CB -0.476 62.573 63.200 -0.253 0.000 0.803 168 S HN 0.454 nan 8.310 nan 0.000 0.480 169 D N 1.476 121.731 120.400 -0.242 0.000 2.144 169 D HA 0.003 4.642 4.640 -0.001 0.000 0.200 169 D C 1.802 177.997 176.300 -0.175 0.000 0.978 169 D CA 0.740 54.642 54.000 -0.162 0.000 0.833 169 D CB -0.290 40.454 40.800 -0.094 0.000 0.961 169 D HN 0.374 nan 8.370 nan 0.000 0.470 170 I N 0.593 121.056 120.570 -0.179 0.000 2.226 170 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 170 I C 2.401 178.411 176.117 -0.180 0.000 1.100 170 I CA 0.667 61.911 61.300 -0.093 0.000 1.374 170 I CB -0.204 37.812 38.000 0.026 0.000 1.057 170 I HN -0.024 nan 8.210 nan 0.000 0.413 171 L N 0.625 121.644 121.223 -0.340 0.000 2.127 171 L HA -0.204 4.136 4.340 -0.001 0.000 0.211 171 L C 2.759 179.499 176.870 -0.218 0.000 1.089 171 L CA 1.683 56.358 54.840 -0.274 0.000 0.757 171 L CB -0.676 41.155 42.059 -0.380 0.000 0.899 171 L HN 0.406 nan 8.230 nan 0.000 0.434 172 S N -0.574 114.986 115.700 -0.234 0.000 2.474 172 S HA -0.144 4.325 4.470 -0.001 0.000 0.235 172 S C 1.709 176.136 174.600 -0.289 0.000 0.997 172 S CA 0.668 58.742 58.200 -0.210 0.000 0.949 172 S CB -0.182 62.912 63.200 -0.177 0.000 0.766 172 S HN 0.441 nan 8.310 nan 0.000 0.517 173 K N 0.237 120.376 120.400 -0.434 0.000 2.393 173 K HA 0.321 4.640 4.320 -0.001 0.000 0.193 173 K C 1.783 177.858 176.600 -0.874 0.000 1.026 173 K CA 0.283 56.095 56.287 -0.791 0.000 1.064 173 K CB -0.153 31.606 32.500 -1.234 0.000 0.833 173 K HN 0.401 nan 8.250 nan 0.000 0.521 174 M N 0.161 119.517 119.600 -0.407 0.000 2.254 174 M HA -0.057 4.423 4.480 -0.001 0.000 0.265 174 M C 2.227 178.500 176.300 -0.045 0.000 1.066 174 M CA 1.456 56.708 55.300 -0.080 0.000 1.123 174 M CB -0.382 32.236 32.600 0.030 0.000 1.388 174 M HN 0.326 nan 8.290 nan 0.000 0.425 175 G N 0.212 108.947 108.800 -0.109 0.000 2.469 175 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 175 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 175 G C 1.497 176.346 174.900 -0.084 0.000 1.150 175 G CA 1.087 46.144 45.100 -0.072 0.000 0.763 175 G HN 0.568 nan 8.290 nan 0.000 0.561 176 G N -0.803 107.884 108.800 -0.188 0.000 2.484 176 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.218 176 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.218 176 G C 1.287 176.164 174.900 -0.038 0.000 1.130 176 G CA 0.362 45.358 45.100 -0.173 0.000 0.784 176 G HN 0.402 nan 8.290 nan 0.000 0.543 177 W N -0.286 120.992 121.300 -0.037 0.000 3.256 177 W HA 0.496 5.156 4.660 -0.001 0.000 0.269 177 W C 0.003 176.487 176.519 -0.058 0.000 1.310 177 W CA -0.849 56.469 57.345 -0.044 0.000 1.673 177 W CB -0.330 29.107 29.460 -0.038 0.000 1.115 177 W HN 0.001 nan 8.180 nan 0.000 0.686 178 L N 1.180 122.478 121.223 0.126 0.000 2.298 178 L HA 0.501 4.840 4.340 -0.001 0.000 0.284 178 L C -0.612 176.242 176.870 -0.027 0.000 1.013 178 L CA -0.443 54.406 54.840 0.016 0.000 0.824 178 L CB 0.609 42.656 42.059 -0.020 0.000 1.221 178 L HN -0.274 nan 8.230 nan 0.000 0.418 179 L N 5.719 126.915 121.223 -0.045 0.000 2.334 179 L HA 0.664 5.003 4.340 -0.001 0.000 0.270 179 L C -2.070 174.757 176.870 -0.072 0.000 1.018 179 L CA -2.147 52.666 54.840 -0.045 0.000 0.811 179 L CB 1.281 43.325 42.059 -0.025 0.000 1.271 179 L HN 0.439 nan 8.230 nan 0.000 0.443 180 P HA 0.057 nan 4.420 nan 0.000 0.266 180 P C -0.123 177.145 177.300 -0.054 0.000 1.195 180 P CA 0.027 63.092 63.100 -0.058 0.000 0.768 180 P CB 0.647 32.323 31.700 -0.040 0.000 0.838 181 G N 1.979 110.745 108.800 -0.055 0.000 2.543 181 G HA2 0.203 4.162 3.960 -0.001 0.000 0.267 181 G HA3 0.203 4.162 3.960 -0.001 0.000 0.267 181 G C 0.701 175.583 174.900 -0.030 0.000 1.406 181 G CA -0.541 44.533 45.100 -0.043 0.000 1.048 181 G HN 0.504 nan 8.290 nan 0.000 0.548 182 K N -0.981 119.404 120.400 -0.024 0.000 2.211 182 K HA 0.054 4.373 4.320 -0.001 0.000 0.203 182 K C 0.089 176.680 176.600 -0.014 0.000 1.050 182 K CA 1.535 57.812 56.287 -0.017 0.000 0.945 182 K CB -0.140 32.352 32.500 -0.014 0.000 0.732 182 K HN 0.521 nan 8.250 nan 0.000 0.451 183 D N -2.289 118.102 120.400 -0.015 0.000 2.759 183 D HA 0.152 4.792 4.640 -0.001 0.000 0.321 183 D C 0.659 176.952 176.300 -0.013 0.000 1.267 183 D CA -0.480 53.513 54.000 -0.011 0.000 0.933 183 D CB 0.267 41.064 40.800 -0.006 0.000 1.431 183 D HN -0.100 nan 8.370 nan 0.000 0.504 184 G N -1.001 107.794 108.800 -0.009 0.000 2.586 184 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.215 184 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.215 184 G C 0.887 175.785 174.900 -0.003 0.000 1.128 184 G CA 0.689 45.785 45.100 -0.008 0.000 0.774 184 G HN 0.540 nan 8.290 nan 0.000 0.543 185 N N -0.564 118.136 118.700 -0.000 0.000 2.204 185 N HA 0.125 4.864 4.740 -0.001 0.000 0.219 185 N C -0.331 175.183 175.510 0.007 0.000 1.151 185 N CA -0.010 53.046 53.050 0.010 0.000 0.867 185 N CB 0.691 39.187 38.487 0.015 0.000 1.043 185 N HN -0.005 nan 8.380 nan 0.000 0.516 186 T N -0.255 114.292 114.554 -0.011 0.000 2.909 186 T HA 0.569 4.918 4.350 -0.001 0.000 0.299 186 T C -0.746 173.921 174.700 -0.055 0.000 1.073 186 T CA -0.677 61.411 62.100 -0.020 0.000 0.999 186 T CB 1.952 70.810 68.868 -0.016 0.000 1.098 186 T HN -0.009 nan 8.240 nan 0.000 0.477 187 V N -0.401 119.467 119.914 -0.076 0.000 3.141 187 V HA 0.855 4.975 4.120 -0.001 0.000 0.312 187 V C -1.070 174.963 176.094 -0.102 0.000 1.157 187 V CA -1.239 60.980 62.300 -0.134 0.000 1.041 187 V CB 2.183 33.828 31.823 -0.298 0.000 1.071 187 V HN 0.853 nan 8.190 nan 0.000 0.441 188 K N 1.599 121.935 120.400 -0.105 0.000 2.376 188 K HA 0.715 5.034 4.320 -0.001 0.000 0.257 188 K C -1.866 174.681 176.600 -0.089 0.000 0.939 188 K CA -0.753 55.484 56.287 -0.083 0.000 0.809 188 K CB 1.882 34.347 32.500 -0.059 0.000 1.121 188 K HN 0.803 nan 8.250 nan 0.000 0.425 189 L N 3.881 125.043 121.223 -0.102 0.000 2.313 189 L HA 0.332 4.671 4.340 -0.001 0.000 0.283 189 L C -0.617 176.173 176.870 -0.133 0.000 1.013 189 L CA -0.190 54.583 54.840 -0.111 0.000 0.816 189 L CB 1.492 43.436 42.059 -0.190 0.000 1.236 189 L HN 0.639 nan 8.230 nan 0.000 0.419 190 D N 3.730 124.068 120.400 -0.103 0.000 2.541 190 D HA 0.001 4.640 4.640 -0.001 0.000 0.231 190 D C 1.383 177.480 176.300 -0.339 0.000 1.163 190 D CA 0.243 54.121 54.000 -0.204 0.000 1.077 190 D CB 0.429 41.097 40.800 -0.221 0.000 1.110 190 D HN 0.483 nan 8.370 nan 0.000 0.499 191 V N 1.283 121.032 119.914 -0.274 0.000 2.490 191 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 191 V C 1.962 177.894 176.094 -0.269 0.000 1.061 191 V CA 1.694 63.825 62.300 -0.281 0.000 1.064 191 V CB -1.083 30.596 31.823 -0.240 0.000 0.670 191 V HN 0.302 nan 8.190 nan 0.000 0.461 192 T N 0.683 115.085 114.554 -0.253 0.000 2.770 192 T HA -0.106 4.244 4.350 -0.001 0.000 0.263 192 T C 2.156 176.672 174.700 -0.308 0.000 1.039 192 T CA 1.891 63.860 62.100 -0.217 0.000 1.142 192 T CB -0.416 68.361 68.868 -0.153 0.000 0.868 192 T HN 0.595 nan 8.240 nan 0.000 0.435 193 S N 1.498 116.915 115.700 -0.473 0.000 2.382 193 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 193 S C 1.947 175.989 174.600 -0.929 0.000 1.027 193 S CA 0.695 58.505 58.200 -0.650 0.000 0.991 193 S CB -0.469 62.212 63.200 -0.865 0.000 0.823 193 S HN 0.266 nan 8.310 nan 0.000 0.469 194 L N 2.193 122.762 121.223 -1.090 0.000 2.027 194 L HA 0.013 4.352 4.340 -0.001 0.000 0.206 194 L C 2.168 178.902 176.870 -0.226 0.000 1.074 194 L CA 1.901 56.299 54.840 -0.736 0.000 0.745 194 L CB -0.624 41.211 42.059 -0.374 0.000 0.898 194 L HN 0.139 nan 8.230 nan 0.000 0.433 195 K N -0.743 119.554 120.400 -0.172 0.000 2.057 195 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 195 K C 1.918 178.502 176.600 -0.027 0.000 1.049 195 K CA 1.630 57.893 56.287 -0.039 0.000 0.931 195 K CB -0.131 32.340 32.500 -0.048 0.000 0.714 195 K HN 0.383 nan 8.250 nan 0.000 0.440 196 N N 1.515 120.165 118.700 -0.083 0.000 2.104 196 N HA -0.168 4.571 4.740 -0.001 0.000 0.190 196 N C 1.412 176.931 175.510 0.015 0.000 1.024 196 N CA 1.504 54.532 53.050 -0.037 0.000 0.853 196 N CB -0.570 37.881 38.487 -0.061 0.000 1.008 196 N HN 0.275 nan 8.380 nan 0.000 0.424 197 D N 0.445 120.854 120.400 0.016 0.000 2.117 197 D HA -0.016 4.624 4.640 -0.001 0.000 0.197 197 D C 2.125 178.513 176.300 0.146 0.000 0.987 197 D CA 0.495 54.566 54.000 0.118 0.000 0.829 197 D CB -0.140 40.804 40.800 0.239 0.000 0.961 197 D HN 0.167 nan 8.370 nan 0.000 0.460 198 L N 0.329 121.643 121.223 0.152 0.000 2.017 198 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 198 L C 2.157 179.117 176.870 0.151 0.000 1.073 198 L CA 0.899 55.854 54.840 0.191 0.000 0.745 198 L CB -0.494 41.701 42.059 0.226 0.000 0.894 198 L HN 0.024 nan 8.230 nan 0.000 0.432 199 N N -0.322 118.443 118.700 0.109 0.000 2.223 199 N HA -0.130 4.609 4.740 -0.001 0.000 0.185 199 N C 2.028 177.595 175.510 0.095 0.000 1.016 199 N CA 1.397 54.502 53.050 0.092 0.000 0.863 199 N CB -0.159 38.365 38.487 0.061 0.000 0.983 199 N HN 0.189 nan 8.380 nan 0.000 0.429 200 S N 1.108 116.864 115.700 0.094 0.000 2.382 200 S HA -0.046 4.424 4.470 -0.001 0.000 0.228 200 S C 1.970 176.648 174.600 0.131 0.000 1.027 200 S CA 0.412 58.668 58.200 0.094 0.000 0.991 200 S CB -0.175 63.074 63.200 0.082 0.000 0.823 200 S HN 0.331 nan 8.310 nan 0.000 0.469 201 L N 1.571 122.896 121.223 0.171 0.000 2.027 201 L HA -0.096 4.244 4.340 -0.001 0.000 0.206 201 L C 2.168 179.222 176.870 0.306 0.000 1.074 201 L CA 1.247 56.238 54.840 0.251 0.000 0.745 201 L CB -0.385 41.810 42.059 0.227 0.000 0.898 201 L HN 0.156 nan 8.230 nan 0.000 0.433 202 V N 0.698 120.747 119.914 0.224 0.000 2.287 202 V HA -0.352 3.767 4.120 -0.001 0.000 0.248 202 V C 2.302 178.491 176.094 0.158 0.000 1.053 202 V CA 2.310 64.724 62.300 0.190 0.000 1.027 202 V CB -1.020 30.880 31.823 0.129 0.000 0.646 202 V HN 0.644 nan 8.190 nan 0.000 0.447 203 N N 0.587 119.359 118.700 0.119 0.000 2.069 203 N HA -0.269 4.470 4.740 -0.001 0.000 0.191 203 N C 1.877 177.422 175.510 0.059 0.000 1.031 203 N CA 2.196 55.291 53.050 0.076 0.000 0.852 203 N CB -0.353 38.169 38.487 0.059 0.000 1.018 203 N HN 0.468 nan 8.380 nan 0.000 0.423 204 K N -1.123 119.322 120.400 0.075 0.000 2.044 204 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 204 K C 1.142 177.648 176.600 -0.156 0.000 1.049 204 K CA 1.621 57.892 56.287 -0.027 0.000 0.927 204 K CB -0.294 32.212 32.500 0.010 0.000 0.713 204 K HN 0.386 nan 8.250 nan 0.000 0.443 205 Y N 0.257 120.588 120.300 0.051 0.000 2.466 205 Y HA 0.090 4.639 4.550 -0.001 0.000 0.272 205 Y C 1.465 177.343 175.900 -0.036 0.000 1.169 205 Y CA 0.005 58.105 58.100 0.001 0.000 1.285 205 Y CB 0.327 38.786 38.460 -0.002 0.000 1.078 205 Y HN 0.168 nan 8.280 nan 0.000 0.523 206 N N -0.300 118.444 118.700 0.073 0.000 2.446 206 N HA -0.041 4.698 4.740 -0.001 0.000 0.179 206 N C 0.321 175.830 175.510 -0.002 0.000 1.054 206 N CA 0.474 53.545 53.050 0.035 0.000 0.905 206 N CB 0.051 38.564 38.487 0.043 0.000 0.973 206 N HN 0.269 nan 8.380 nan 0.000 0.448 207 Q N 0.429 120.203 119.800 -0.044 0.000 2.417 207 Q HA 0.175 4.515 4.340 -0.001 0.000 0.241 207 Q C 0.129 176.073 176.000 -0.093 0.000 1.008 207 Q CA 0.153 55.918 55.803 -0.065 0.000 0.901 207 Q CB 1.286 29.966 28.738 -0.097 0.000 1.259 207 Q HN 0.080 nan 8.270 nan 0.000 0.489 208 I N 2.740 123.252 120.570 -0.097 0.000 2.359 208 I HA 0.285 4.454 4.170 -0.001 0.000 0.284 208 I C -0.209 175.759 176.117 -0.248 0.000 1.018 208 I CA -0.554 60.632 61.300 -0.190 0.000 1.173 208 I CB 0.096 37.956 38.000 -0.233 0.000 1.326 208 I HN 0.681 nan 8.210 nan 0.000 0.462 209 N N 2.181 120.746 118.700 -0.225 0.000 3.308 209 N HA 0.142 4.882 4.740 -0.001 0.000 0.276 209 N C 0.411 175.819 175.510 -0.170 0.000 1.533 209 N CA -0.410 52.521 53.050 -0.197 0.000 0.878 209 N CB 0.479 38.876 38.487 -0.150 0.000 1.566 209 N HN 0.154 nan 8.380 nan 0.000 0.546 210 S N -1.291 114.328 115.700 -0.136 0.000 2.469 210 S HA -0.082 4.388 4.470 -0.001 0.000 0.238 210 S C 0.519 175.069 174.600 -0.084 0.000 0.998 210 S CA 0.836 58.970 58.200 -0.110 0.000 0.957 210 S CB -0.673 62.475 63.200 -0.087 0.000 0.764 210 S HN 0.554 nan 8.310 nan 0.000 0.514 211 N N 1.230 119.875 118.700 -0.091 0.000 2.299 211 N HA 0.082 4.821 4.740 -0.001 0.000 0.187 211 N C 1.420 176.909 175.510 -0.036 0.000 1.099 211 N CA 1.300 54.315 53.050 -0.058 0.000 0.867 211 N CB 0.256 38.692 38.487 -0.084 0.000 0.974 211 N HN 0.822 nan 8.380 nan 0.000 0.477 212 T N -3.722 110.778 114.554 -0.090 0.000 2.959 212 T HA 0.246 4.596 4.350 -0.001 0.000 0.254 212 T C 0.516 175.200 174.700 -0.027 0.000 1.003 212 T CA -0.124 61.950 62.100 -0.044 0.000 0.950 212 T CB 0.051 68.822 68.868 -0.162 0.000 1.090 212 T HN -0.251 nan 8.240 nan 0.000 0.503 213 V N 3.080 122.948 119.914 -0.076 0.000 2.432 213 V HA 0.395 4.514 4.120 -0.001 0.000 0.275 213 V C 1.174 177.224 176.094 -0.075 0.000 1.043 213 V CA -0.496 61.750 62.300 -0.090 0.000 0.925 213 V CB 1.242 32.974 31.823 -0.152 0.000 0.985 213 V HN 0.389 nan 8.190 nan 0.000 0.466 214 L N 4.270 125.466 121.223 -0.045 0.000 2.127 214 L HA 0.260 4.599 4.340 -0.001 0.000 0.203 214 L C 0.408 177.232 176.870 -0.076 0.000 1.080 214 L CA 1.248 56.067 54.840 -0.036 0.000 0.768 214 L CB 0.064 42.137 42.059 0.023 0.000 0.924 214 L HN 0.558 nan 8.230 nan 0.000 0.444 215 F N 0.234 120.044 119.950 -0.234 0.000 2.581 215 F HA 0.539 5.065 4.527 -0.001 0.000 0.311 215 F C -2.738 172.955 175.800 -0.178 0.000 1.113 215 F CA -2.774 55.029 58.000 -0.327 0.000 0.935 215 F CB 1.635 40.343 39.000 -0.487 0.000 1.232 215 F HN -0.317 nan 8.300 nan 0.000 0.445 216 P HA 0.278 nan 4.420 nan 0.000 0.273 216 P C -1.137 175.876 177.300 -0.478 0.000 1.250 216 P CA -0.270 62.130 63.100 -1.167 0.000 0.793 216 P CB 0.528 31.695 31.700 -0.887 0.000 1.011 217 A N 1.583 124.211 122.820 -0.320 0.000 2.498 217 A HA 0.161 4.480 4.320 -0.001 0.000 0.239 217 A C 0.053 177.530 177.584 -0.179 0.000 1.068 217 A CA 0.131 52.050 52.037 -0.196 0.000 0.766 217 A CB -0.377 18.542 19.000 -0.134 0.000 1.003 217 A HN 0.399 nan 8.150 nan 0.000 0.497 218 Q N 1.204 120.918 119.800 -0.142 0.000 2.282 218 Q HA 0.538 4.878 4.340 -0.001 0.000 0.260 218 Q C -0.374 175.571 176.000 -0.091 0.000 0.964 218 Q CA -0.174 55.552 55.803 -0.129 0.000 0.880 218 Q CB 1.801 30.459 28.738 -0.134 0.000 1.286 218 Q HN 0.733 nan 8.270 nan 0.000 0.445 223 V N 3.459 123.348 119.914 -0.042 0.000 2.448 223 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 223 V C -0.357 175.670 176.094 -0.111 0.000 1.025 223 V CA -1.153 61.047 62.300 -0.167 0.000 0.859 223 V CB 1.908 33.437 31.823 -0.490 0.000 0.988 223 V HN 0.606 nan 8.190 nan 0.000 0.431 224 K N 4.401 124.713 120.400 -0.146 0.000 2.349 224 K HA 0.449 4.768 4.320 -0.001 0.000 0.288 224 K C -0.219 176.280 176.600 -0.169 0.000 1.058 224 K CA -0.001 56.204 56.287 -0.136 0.000 0.953 224 K CB 1.554 33.956 32.500 -0.162 0.000 0.997 224 K HN 0.618 nan 8.250 nan 0.000 0.477 225 V N -1.169 118.683 119.914 -0.103 0.000 3.103 225 V HA 0.945 5.064 4.120 -0.001 0.000 0.318 225 V C -0.237 175.810 176.094 -0.079 0.000 1.114 225 V CA -1.096 61.157 62.300 -0.078 0.000 1.020 225 V CB 1.820 33.661 31.823 0.031 0.000 1.085 225 V HN 0.750 nan 8.190 nan 0.000 0.446 226 A N 0.800 123.614 122.820 -0.011 0.000 2.486 226 A HA 0.918 5.238 4.320 -0.001 0.000 0.289 226 A C 0.158 177.864 177.584 0.203 0.000 1.176 226 A CA -0.134 51.949 52.037 0.078 0.000 0.757 226 A CB 1.340 20.410 19.000 0.117 0.000 1.337 226 A HN 1.692 nan 8.150 nan 0.000 0.423 227 T N -1.847 112.830 114.554 0.205 0.000 2.813 227 T HA 0.240 4.590 4.350 -0.001 0.000 0.297 227 T C 0.880 175.690 174.700 0.184 0.000 1.036 227 T CA 0.617 62.840 62.100 0.206 0.000 1.044 227 T CB 0.734 69.684 68.868 0.137 0.000 0.993 227 T HN 0.716 nan 8.240 nan 0.000 0.535 228 E N 0.723 120.948 120.200 0.043 0.000 2.097 228 E HA -0.183 4.167 4.350 -0.001 0.000 0.196 228 E C 2.340 178.884 176.600 -0.092 0.000 1.000 228 E CA 1.358 57.598 56.400 -0.266 0.000 0.804 228 E CB -0.555 28.881 29.700 -0.440 0.000 0.740 228 E HN 0.814 nan 8.360 nan 0.000 0.454 229 A N 0.637 123.448 122.820 -0.014 0.000 1.898 229 A HA -0.210 4.109 4.320 -0.001 0.000 0.216 229 A C 1.896 179.505 177.584 0.042 0.000 1.181 229 A CA 1.594 53.633 52.037 0.003 0.000 0.620 229 A CB -0.406 18.602 19.000 0.014 0.000 0.819 229 A HN 0.262 nan 8.150 nan 0.000 0.442 230 E N -0.178 120.095 120.200 0.122 0.000 2.047 230 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 230 E C 2.352 179.101 176.600 0.249 0.000 0.987 230 E CA 0.964 57.488 56.400 0.206 0.000 0.799 230 E CB -0.309 29.607 29.700 0.361 0.000 0.752 230 E HN 0.588 nan 8.360 nan 0.000 0.449 231 A N 1.454 124.492 122.820 0.363 0.000 1.908 231 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 231 A C 2.113 179.793 177.584 0.160 0.000 1.181 231 A CA 1.814 54.081 52.037 0.383 0.000 0.627 231 A CB -0.504 18.708 19.000 0.353 0.000 0.818 231 A HN 0.091 nan 8.150 nan 0.000 0.445 232 R N -0.513 120.021 120.500 0.057 0.000 2.096 232 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 232 R C 2.290 178.568 176.300 -0.038 0.000 1.127 232 R CA 1.742 57.841 56.100 -0.002 0.000 0.968 232 R CB -0.312 29.964 30.300 -0.041 0.000 0.861 232 R HN 0.684 nan 8.270 nan 0.000 0.440 233 Q N -1.110 118.644 119.800 -0.077 0.000 2.084 233 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 233 Q C 1.625 177.427 176.000 -0.331 0.000 0.978 233 Q CA 1.913 57.594 55.803 -0.203 0.000 0.844 233 Q CB -0.140 28.446 28.738 -0.252 0.000 0.898 233 Q HN 0.468 nan 8.270 nan 0.000 0.426 234 W N 0.001 121.114 121.300 -0.310 0.000 2.436 234 W HA -0.107 4.552 4.660 -0.001 0.000 0.284 234 W C 1.856 178.257 176.519 -0.196 0.000 1.225 234 W CA 0.133 57.252 57.345 -0.377 0.000 1.271 234 W CB -0.160 28.860 29.460 -0.734 0.000 1.114 234 W HN 0.165 nan 8.180 nan 0.000 0.559 235 L N 0.046 121.315 121.223 0.077 0.000 2.079 235 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 235 L C 2.658 179.537 176.870 0.014 0.000 1.081 235 L CA 2.298 57.174 54.840 0.059 0.000 0.752 235 L CB -1.184 40.904 42.059 0.048 0.000 0.896 235 L HN -0.038 nan 8.230 nan 0.000 0.433 236 S N -1.201 114.477 115.700 -0.036 0.000 2.371 236 S HA -0.202 4.268 4.470 -0.001 0.000 0.224 236 S C 2.022 176.587 174.600 -0.058 0.000 1.029 236 S CA 1.215 59.384 58.200 -0.051 0.000 0.978 236 S CB -0.279 62.877 63.200 -0.073 0.000 0.833 236 S HN 0.545 nan 8.310 nan 0.000 0.466 237 E N 1.232 121.358 120.200 -0.124 0.000 2.085 237 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 237 E C 1.733 178.359 176.600 0.043 0.000 0.994 237 E CA 1.549 57.879 56.400 -0.118 0.000 0.801 237 E CB -0.496 28.942 29.700 -0.438 0.000 0.743 237 E HN 0.652 nan 8.360 nan 0.000 0.453 238 L N -0.083 121.185 121.223 0.075 0.000 2.558 238 L HA 0.129 4.468 4.340 -0.001 0.000 0.225 238 L C 0.658 177.562 176.870 0.057 0.000 1.128 238 L CA 0.330 55.235 54.840 0.108 0.000 0.868 238 L CB -0.427 41.699 42.059 0.111 0.000 1.006 238 L HN 0.201 nan 8.230 nan 0.000 0.454 239 N N 0.854 119.575 118.700 0.035 0.000 2.740 239 N HA -0.195 4.545 4.740 -0.001 0.000 0.248 239 N C -0.751 174.767 175.510 0.013 0.000 1.062 239 N CA 0.546 53.605 53.050 0.016 0.000 0.704 239 N CB -1.251 37.241 38.487 0.010 0.000 0.968 239 N HN 0.265 nan 8.380 nan 0.000 0.547 240 L N -0.288 120.951 121.223 0.026 0.000 2.334 240 L HA 0.689 5.029 4.340 -0.001 0.000 0.272 240 L C -1.610 175.276 176.870 0.026 0.000 1.020 240 L CA -1.959 52.900 54.840 0.031 0.000 0.812 240 L CB 1.246 43.338 42.059 0.055 0.000 1.264 240 L HN -0.011 nan 8.230 nan 0.000 0.439 241 P HA 0.210 nan 4.420 nan 0.000 0.275 241 P C -0.121 177.193 177.300 0.025 0.000 1.266 241 P CA -0.526 62.585 63.100 0.018 0.000 0.793 241 P CB 0.537 32.245 31.700 0.014 0.000 1.074 242 N N -0.467 118.246 118.700 0.022 0.000 2.289 242 N HA -0.116 4.624 4.740 -0.001 0.000 0.184 242 N C 1.502 177.035 175.510 0.038 0.000 1.016 242 N CA 1.363 54.429 53.050 0.027 0.000 0.872 242 N CB -0.722 37.777 38.487 0.020 0.000 0.973 242 N HN 0.432 nan 8.380 nan 0.000 0.433 243 S N -0.735 114.984 115.700 0.032 0.000 2.442 243 S HA 0.019 4.489 4.470 -0.001 0.000 0.236 243 S C 1.861 176.484 174.600 0.039 0.000 1.007 243 S CA 0.683 58.904 58.200 0.035 0.000 0.965 243 S CB -0.225 62.990 63.200 0.025 0.000 0.773 243 S HN 0.071 nan 8.310 nan 0.000 0.504 244 S N 0.873 116.596 115.700 0.039 0.000 2.561 244 S HA 0.281 4.750 4.470 -0.001 0.000 0.225 244 S C 0.278 174.922 174.600 0.073 0.000 0.977 244 S CA -0.174 58.052 58.200 0.044 0.000 0.926 244 S CB -0.334 62.894 63.200 0.045 0.000 0.769 244 S HN 0.498 nan 8.310 nan 0.000 0.533 245 L N 2.432 123.707 121.223 0.086 0.000 2.276 245 L HA 0.448 4.787 4.340 -0.001 0.000 0.286 245 L C -0.469 176.499 176.870 0.164 0.000 1.061 245 L CA 0.294 55.212 54.840 0.131 0.000 0.807 245 L CB 0.632 42.755 42.059 0.106 0.000 1.177 245 L HN -0.157 nan 8.230 nan 0.000 0.429 246 K N 2.618 123.143 120.400 0.208 0.000 2.469 246 K HA 0.531 4.851 4.320 -0.001 0.000 0.254 246 K C -0.889 175.820 176.600 0.183 0.000 0.939 246 K CA -0.711 55.684 56.287 0.179 0.000 0.812 246 K CB 2.028 34.587 32.500 0.099 0.000 1.301 246 K HN 0.701 nan 8.250 nan 0.000 0.433 247 S N 1.194 116.904 115.700 0.016 0.000 2.586 247 S HA 0.411 4.881 4.470 -0.001 0.000 0.274 247 S C -0.937 173.583 174.600 -0.133 0.000 1.281 247 S CA -0.480 57.484 58.200 -0.393 0.000 1.035 247 S CB 0.596 63.514 63.200 -0.470 0.000 0.962 247 S HN 0.631 nan 8.310 nan 0.000 0.512 248 Y N 1.580 121.691 120.300 -0.314 0.000 2.362 248 Y HA 0.525 5.074 4.550 -0.001 0.000 0.326 248 Y C 0.527 176.316 175.900 -0.184 0.000 1.083 248 Y CA 0.448 58.437 58.100 -0.185 0.000 1.073 248 Y CB 0.943 39.326 38.460 -0.128 0.000 1.211 248 Y HN 1.365 nan 8.280 nan 0.000 0.433 249 G N 2.726 111.140 108.800 -0.644 0.000 2.574 249 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.286 249 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.286 249 G C 0.484 175.231 174.900 -0.255 0.000 1.212 249 G CA 0.308 45.167 45.100 -0.401 0.000 0.979 249 G HN 0.883 nan 8.290 nan 0.000 0.557 250 S N 1.556 117.157 115.700 -0.165 0.000 2.574 250 S HA 0.527 4.996 4.470 -0.001 0.000 0.242 250 S C 0.876 175.410 174.600 -0.110 0.000 0.982 250 S CA 0.847 58.970 58.200 -0.129 0.000 0.977 250 S CB 0.035 63.201 63.200 -0.056 0.000 0.814 250 S HN 1.167 nan 8.310 nan 0.000 0.464 251 G N 0.004 108.712 108.800 -0.152 0.000 2.938 251 G HA2 0.700 4.659 3.960 -0.001 0.000 0.258 251 G HA3 0.700 4.659 3.960 -0.001 0.000 0.258 251 G C -1.456 173.264 174.900 -0.300 0.000 1.356 251 G CA -0.480 44.585 45.100 -0.059 0.000 1.052 251 G HN 0.312 nan 8.290 nan 0.000 0.550 252 Y N -1.848 118.494 120.300 0.070 0.000 2.562 252 Y HA 0.542 5.091 4.550 -0.001 0.000 0.345 252 Y C 0.045 175.970 175.900 0.042 0.000 1.045 252 Y CA -0.761 57.385 58.100 0.077 0.000 1.028 252 Y CB 2.675 41.190 38.460 0.092 0.000 1.297 252 Y HN 0.530 nan 8.280 nan 0.000 0.463 253 V N -0.815 119.213 119.914 0.190 0.000 3.078 253 V HA 0.862 4.981 4.120 -0.001 0.000 0.311 253 V C -1.515 174.668 176.094 0.149 0.000 1.138 253 V CA -1.038 61.310 62.300 0.080 0.000 1.007 253 V CB 1.646 33.444 31.823 -0.041 0.000 1.045 253 V HN 0.461 nan 8.190 nan 0.000 0.432 254 V N 2.691 122.689 119.914 0.141 0.000 2.417 254 V HA 0.739 4.859 4.120 -0.001 0.000 0.291 254 V C 0.554 176.687 176.094 0.063 0.000 1.024 254 V CA 0.446 62.831 62.300 0.141 0.000 0.861 254 V CB 1.564 33.511 31.823 0.208 0.000 0.985 254 V HN 1.290 nan 8.190 nan 0.000 0.436 255 T N 1.413 115.991 114.554 0.041 0.000 2.927 255 T HA 0.704 5.053 4.350 -0.001 0.000 0.286 255 T C -0.098 174.573 174.700 -0.049 0.000 1.040 255 T CA -0.796 61.298 62.100 -0.010 0.000 1.010 255 T CB 1.584 70.445 68.868 -0.011 0.000 1.177 255 T HN 0.241 nan 8.240 nan 0.000 0.546 256 V N 1.831 121.635 119.914 -0.183 0.000 2.901 256 V HA 0.101 4.220 4.120 -0.001 0.000 0.307 256 V C 0.676 176.608 176.094 -0.270 0.000 1.084 256 V CA 0.013 62.055 62.300 -0.431 0.000 1.184 256 V CB 0.287 31.480 31.823 -1.051 0.000 0.941 256 V HN 1.008 nan 8.190 nan 0.000 0.493 257 D N 3.559 123.868 120.400 -0.151 0.000 2.344 257 D HA 0.162 4.801 4.640 -0.001 0.000 0.253 257 D C 0.619 176.838 176.300 -0.135 0.000 1.255 257 D CA 0.159 54.120 54.000 -0.065 0.000 0.894 257 D CB 0.531 41.358 40.800 0.044 0.000 1.067 257 D HN 0.452 nan 8.370 nan 0.000 0.492 258 L N 2.938 124.100 121.223 -0.103 0.000 2.592 258 L HA 0.029 4.369 4.340 -0.001 0.000 0.227 258 L C 2.330 179.200 176.870 0.000 0.000 1.127 258 L CA 0.336 55.148 54.840 -0.047 0.000 0.884 258 L CB -0.321 41.731 42.059 -0.012 0.000 1.065 258 L HN 0.458 nan 8.230 nan 0.000 0.457 259 T N -2.026 112.525 114.554 -0.006 0.000 2.759 259 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 259 T C -0.455 174.240 174.700 -0.008 0.000 1.042 259 T CA 0.864 62.965 62.100 0.001 0.000 1.140 259 T CB -1.418 67.451 68.868 0.001 0.000 0.864 259 T HN 0.149 nan 8.240 nan 0.000 0.455 260 P HA 0.097 nan 4.420 nan 0.000 0.217 260 P C 1.667 178.920 177.300 -0.079 0.000 1.150 260 P CA 0.702 63.761 63.100 -0.069 0.000 0.832 260 P CB -0.247 31.390 31.700 -0.104 0.000 0.787 261 L N -0.956 120.242 121.223 -0.043 0.000 2.056 261 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 261 L C 2.616 179.518 176.870 0.052 0.000 1.078 261 L CA 1.538 56.382 54.840 0.006 0.000 0.749 261 L CB -0.952 41.149 42.059 0.071 0.000 0.901 261 L HN -0.008 nan 8.230 nan 0.000 0.433 262 Q N -0.198 119.629 119.800 0.045 0.000 2.119 262 Q HA -0.243 4.097 4.340 -0.001 0.000 0.201 262 Q C 2.166 178.198 176.000 0.053 0.000 0.972 262 Q CA 1.324 57.159 55.803 0.053 0.000 0.847 262 Q CB -0.049 28.714 28.738 0.041 0.000 0.903 262 Q HN 0.170 nan 8.270 nan 0.000 0.433 263 K N 1.055 121.475 120.400 0.033 0.000 2.057 263 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 263 K C 1.811 178.452 176.600 0.069 0.000 1.049 263 K CA 1.479 57.787 56.287 0.035 0.000 0.931 263 K CB -0.118 32.383 32.500 0.002 0.000 0.714 263 K HN 0.130 nan 8.250 nan 0.000 0.440 264 M N -0.507 119.133 119.600 0.066 0.000 2.108 264 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 264 M C 1.995 178.445 176.300 0.250 0.000 1.066 264 M CA 1.457 56.857 55.300 0.166 0.000 1.107 264 M CB -0.227 32.465 32.600 0.154 0.000 1.356 264 M HN -0.051 nan 8.290 nan 0.000 0.406 265 V N 0.262 120.283 119.914 0.178 0.000 2.295 265 V HA -0.287 3.833 4.120 -0.001 0.000 0.246 265 V C 2.238 178.410 176.094 0.130 0.000 1.049 265 V CA 1.833 64.226 62.300 0.155 0.000 1.024 265 V CB -0.881 31.009 31.823 0.112 0.000 0.648 265 V HN 0.518 nan 8.190 nan 0.000 0.447 266 Q N -0.375 119.490 119.800 0.108 0.000 2.112 266 Q HA -0.270 4.069 4.340 -0.001 0.000 0.206 266 Q C 2.074 178.145 176.000 0.120 0.000 0.987 266 Q CA 1.944 57.802 55.803 0.091 0.000 0.858 266 Q CB -0.306 28.475 28.738 0.072 0.000 0.905 266 Q HN 0.623 nan 8.270 nan 0.000 0.420 267 D N 0.384 120.887 120.400 0.171 0.000 2.144 267 D HA -0.098 4.542 4.640 -0.001 0.000 0.200 267 D C 1.844 178.317 176.300 0.289 0.000 0.978 267 D CA 0.875 55.018 54.000 0.238 0.000 0.833 267 D CB -0.109 40.859 40.800 0.281 0.000 0.961 267 D HN 0.242 nan 8.370 nan 0.000 0.470 268 I N 1.076 121.824 120.570 0.296 0.000 2.226 268 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 268 I C 1.841 177.971 176.117 0.021 0.000 1.100 268 I CA 1.006 62.382 61.300 0.126 0.000 1.374 268 I CB -0.077 37.995 38.000 0.120 0.000 1.057 268 I HN -0.147 nan 8.210 nan 0.000 0.413 269 D N 0.865 121.295 120.400 0.049 0.000 2.182 269 D HA -0.138 4.502 4.640 -0.001 0.000 0.201 269 D C 2.185 178.498 176.300 0.022 0.000 0.986 269 D CA 1.476 55.488 54.000 0.021 0.000 0.847 269 D CB -0.438 40.379 40.800 0.030 0.000 0.942 269 D HN 0.410 nan 8.370 nan 0.000 0.467 270 G N 0.305 109.137 108.800 0.052 0.000 2.509 270 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.218 270 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.218 270 G C 1.695 176.619 174.900 0.040 0.000 1.124 270 G CA 0.018 45.151 45.100 0.054 0.000 0.776 270 G HN 0.273 nan 8.290 nan 0.000 0.547 271 L N 0.014 121.246 121.223 0.015 0.000 2.201 271 L HA 0.213 4.553 4.340 -0.001 0.000 0.212 271 L C 1.503 178.356 176.870 -0.028 0.000 1.105 271 L CA 0.722 55.547 54.840 -0.024 0.000 0.775 271 L CB -0.588 41.392 42.059 -0.133 0.000 0.913 271 L HN 0.432 nan 8.230 nan 0.000 0.440 272 G N -1.299 107.485 108.800 -0.027 0.000 2.440 272 G HA2 0.141 4.101 3.960 -0.001 0.000 0.684 272 G HA3 0.141 4.101 3.960 -0.001 0.000 0.684 272 G C -0.688 174.190 174.900 -0.037 0.000 1.309 272 G CA -0.687 44.399 45.100 -0.024 0.000 0.931 272 G HN 0.255 nan 8.290 nan 0.000 0.612 273 A N 1.889 124.692 122.820 -0.029 0.000 2.520 273 A HA 0.636 4.956 4.320 -0.001 0.000 0.245 273 A C -0.564 176.993 177.584 -0.044 0.000 1.072 273 A CA 0.185 52.202 52.037 -0.034 0.000 0.761 273 A CB -0.399 18.587 19.000 -0.024 0.000 1.004 273 A HN 0.858 nan 8.150 nan 0.000 0.499 274 P HA 0.276 nan 4.420 nan 0.000 0.274 274 P C 0.628 177.900 177.300 -0.047 0.000 1.260 274 P CA 0.088 63.151 63.100 -0.062 0.000 0.793 274 P CB 0.441 32.096 31.700 -0.075 0.000 1.048 275 G N 0.055 108.827 108.800 -0.047 0.000 2.510 275 G HA2 0.160 4.119 3.960 -0.001 0.000 0.280 275 G HA3 0.160 4.119 3.960 -0.001 0.000 0.280 275 G C 0.854 175.733 174.900 -0.034 0.000 1.386 275 G CA -0.191 44.887 45.100 -0.036 0.000 1.047 275 G HN 0.452 nan 8.290 nan 0.000 0.527 276 K N -0.027 120.356 120.400 -0.028 0.000 2.147 276 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 276 K C 1.716 178.300 176.600 -0.027 0.000 1.049 276 K CA 1.924 58.197 56.287 -0.024 0.000 0.936 276 K CB -0.122 32.367 32.500 -0.019 0.000 0.722 276 K HN 0.503 nan 8.250 nan 0.000 0.446 277 D N -0.359 120.023 120.400 -0.030 0.000 2.324 277 D HA -0.033 4.607 4.640 -0.001 0.000 0.235 277 D C 0.015 176.289 176.300 -0.042 0.000 1.095 277 D CA 0.854 54.835 54.000 -0.031 0.000 0.871 277 D CB -0.457 40.327 40.800 -0.027 0.000 0.906 277 D HN 0.238 nan 8.370 nan 0.000 0.522 278 S N -2.112 113.559 115.700 -0.049 0.000 3.257 278 S HA -0.303 4.166 4.470 -0.001 0.000 0.300 278 S C 0.218 174.764 174.600 -0.089 0.000 1.275 278 S CA 1.046 59.205 58.200 -0.067 0.000 1.023 278 S CB -2.522 60.636 63.200 -0.069 0.000 1.180 278 S HN 0.591 nan 8.310 nan 0.000 0.660 279 K N -0.144 120.209 120.400 -0.078 0.000 2.258 279 K HA 0.823 5.143 4.320 -0.001 0.000 0.236 279 K C -0.833 175.715 176.600 -0.087 0.000 1.008 279 K CA -1.005 55.227 56.287 -0.092 0.000 0.869 279 K CB 1.297 33.755 32.500 -0.070 0.000 1.171 279 K HN 0.181 nan 8.250 nan 0.000 0.447 280 L N 1.108 122.270 121.223 -0.102 0.000 2.404 280 L HA 0.277 4.617 4.340 -0.001 0.000 0.272 280 L C -0.740 176.081 176.870 -0.081 0.000 0.980 280 L CA -0.192 54.591 54.840 -0.094 0.000 0.836 280 L CB 1.692 43.677 42.059 -0.125 0.000 1.238 280 L HN 0.598 nan 8.230 nan 0.000 0.408 281 E N 6.065 126.230 120.200 -0.057 0.000 2.316 281 E HA 0.534 4.883 4.350 -0.001 0.000 0.275 281 E C -0.981 175.601 176.600 -0.030 0.000 1.029 281 E CA -0.219 56.154 56.400 -0.043 0.000 0.871 281 E CB 0.674 30.355 29.700 -0.033 0.000 1.022 281 E HN 0.726 nan 8.360 nan 0.000 0.418 282 M N 1.988 121.578 119.600 -0.016 0.000 2.578 282 M HA 0.372 4.851 4.480 -0.001 0.000 0.276 282 M C -1.268 175.054 176.300 0.036 0.000 1.245 282 M CA -1.232 54.078 55.300 0.017 0.000 0.871 282 M CB 1.632 34.256 32.600 0.040 0.000 1.722 282 M HN 0.277 nan 8.290 nan 0.000 0.473 283 D N 0.968 121.401 120.400 0.053 0.000 2.383 283 D HA 0.225 4.864 4.640 -0.001 0.000 0.248 283 D C 0.089 176.455 176.300 0.110 0.000 1.170 283 D CA -0.213 53.823 54.000 0.060 0.000 0.977 283 D CB 0.381 41.209 40.800 0.047 0.000 1.120 283 D HN 0.691 nan 8.370 nan 0.000 0.481 284 N N -0.002 118.758 118.700 0.100 0.000 2.166 284 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 284 N C 1.635 177.255 175.510 0.182 0.000 1.019 284 N CA 1.751 54.894 53.050 0.155 0.000 0.856 284 N CB -0.703 37.848 38.487 0.107 0.000 0.993 284 N HN 0.636 nan 8.380 nan 0.000 0.426 285 A N 1.189 124.082 122.820 0.122 0.000 1.877 285 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 285 A C 2.202 179.856 177.584 0.117 0.000 1.186 285 A CA 1.756 53.854 52.037 0.102 0.000 0.620 285 A CB -0.520 18.523 19.000 0.072 0.000 0.822 285 A HN 0.331 nan 8.150 nan 0.000 0.443 286 K N -1.897 118.580 120.400 0.127 0.000 2.057 286 K HA -0.195 4.125 4.320 -0.001 0.000 0.206 286 K C 1.974 178.688 176.600 0.190 0.000 1.050 286 K CA 1.665 58.033 56.287 0.134 0.000 0.935 286 K CB -0.413 32.151 32.500 0.107 0.000 0.715 286 K HN 0.509 nan 8.250 nan 0.000 0.439 287 Y N 1.594 121.970 120.300 0.128 0.000 2.145 287 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 287 Y C 2.244 178.293 175.900 0.250 0.000 1.145 287 Y CA 1.652 59.869 58.100 0.195 0.000 1.148 287 Y CB -0.100 38.434 38.460 0.122 0.000 0.981 287 Y HN 0.160 nan 8.280 nan 0.000 0.507 288 Q N 0.361 120.195 119.800 0.056 0.000 2.084 288 Q HA -0.173 4.166 4.340 -0.001 0.000 0.202 288 Q C 2.585 178.546 176.000 -0.065 0.000 0.978 288 Q CA 1.516 57.295 55.803 -0.040 0.000 0.844 288 Q CB -0.976 27.807 28.738 0.075 0.000 0.898 288 Q HN 0.635 nan 8.270 nan 0.000 0.426 289 A N 0.185 123.014 122.820 0.015 0.000 1.865 289 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 289 A C 1.916 179.507 177.584 0.012 0.000 1.191 289 A CA 1.544 53.595 52.037 0.023 0.000 0.623 289 A CB -1.263 17.776 19.000 0.065 0.000 0.826 289 A HN 0.560 nan 8.150 nan 0.000 0.444 290 W N 0.521 121.761 121.300 -0.099 0.000 2.335 290 W HA -0.276 4.383 4.660 -0.001 0.000 0.311 290 W C 2.417 178.873 176.519 -0.104 0.000 1.213 290 W CA 2.332 59.625 57.345 -0.086 0.000 1.274 290 W CB -0.468 28.939 29.460 -0.088 0.000 1.148 290 W HN 0.513 nan 8.180 nan 0.000 0.498 291 Q N -0.024 119.476 119.800 -0.499 0.000 2.135 291 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 291 Q C 2.203 177.961 176.000 -0.404 0.000 0.981 291 Q CA 2.441 57.818 55.803 -0.710 0.000 0.856 291 Q CB -0.455 27.945 28.738 -0.564 0.000 0.902 291 Q HN 0.261 nan 8.270 nan 0.000 0.425 292 S N -0.146 115.405 115.700 -0.248 0.000 2.368 292 S HA -0.119 4.351 4.470 -0.001 0.000 0.225 292 S C 1.760 176.272 174.600 -0.146 0.000 1.030 292 S CA 1.040 59.156 58.200 -0.141 0.000 0.999 292 S CB -0.533 62.618 63.200 -0.081 0.000 0.844 292 S HN 0.689 nan 8.310 nan 0.000 0.459 293 G N 0.448 109.132 108.800 -0.193 0.000 2.402 293 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 293 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 293 G C 1.229 176.008 174.900 -0.202 0.000 1.162 293 G CA 0.485 45.486 45.100 -0.164 0.000 0.777 293 G HN 0.493 nan 8.290 nan 0.000 0.539 294 F N 1.477 121.104 119.950 -0.540 0.000 2.102 294 F HA 0.013 4.539 4.527 -0.001 0.000 0.298 294 F C 2.721 178.387 175.800 -0.223 0.000 1.105 294 F CA 1.845 59.569 58.000 -0.460 0.000 1.239 294 F CB -0.003 38.479 39.000 -0.863 0.000 0.991 294 F HN 0.021 nan 8.300 nan 0.000 0.474 295 K N 0.081 120.478 120.400 -0.004 0.000 2.097 295 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 295 K C 2.255 178.816 176.600 -0.065 0.000 1.049 295 K CA 1.055 57.353 56.287 0.018 0.000 0.933 295 K CB -0.491 32.031 32.500 0.036 0.000 0.717 295 K HN 0.362 nan 8.250 nan 0.000 0.442 296 A N 1.243 124.007 122.820 -0.094 0.000 1.933 296 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 296 A C 2.044 179.562 177.584 -0.111 0.000 1.175 296 A CA 1.318 53.305 52.037 -0.082 0.000 0.628 296 A CB -0.244 18.712 19.000 -0.074 0.000 0.814 296 A HN 0.187 nan 8.150 nan 0.000 0.444 297 Q N -0.628 119.059 119.800 -0.189 0.000 2.137 297 Q HA -0.131 4.209 4.340 -0.001 0.000 0.198 297 Q C 1.967 177.817 176.000 -0.249 0.000 0.960 297 Q CA 1.440 57.108 55.803 -0.224 0.000 0.847 297 Q CB -0.436 28.133 28.738 -0.281 0.000 0.915 297 Q HN 0.907 nan 8.270 nan 0.000 0.448 298 E N 0.830 120.860 120.200 -0.284 0.000 2.070 298 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 298 E C 1.541 178.162 176.600 0.035 0.000 1.004 298 E CA 1.081 57.429 56.400 -0.087 0.000 0.805 298 E CB 0.260 30.017 29.700 0.096 0.000 0.744 298 E HN 0.193 nan 8.360 nan 0.000 0.451 299 E N 0.500 120.703 120.200 0.004 0.000 2.106 299 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 299 E C 1.882 178.471 176.600 -0.019 0.000 0.984 299 E CA 0.587 56.993 56.400 0.010 0.000 0.806 299 E CB -0.342 29.356 29.700 -0.003 0.000 0.750 299 E HN 0.300 nan 8.360 nan 0.000 0.458 300 N N 0.685 119.360 118.700 -0.042 0.000 2.036 300 N HA -0.138 4.602 4.740 -0.001 0.000 0.195 300 N C 1.902 177.396 175.510 -0.026 0.000 1.037 300 N CA 1.277 54.302 53.050 -0.042 0.000 0.855 300 N CB -0.323 38.131 38.487 -0.055 0.000 1.033 300 N HN 0.222 nan 8.380 nan 0.000 0.423 301 M N 0.461 120.057 119.600 -0.005 0.000 2.175 301 M HA -0.093 4.387 4.480 -0.001 0.000 0.264 301 M C 2.110 178.418 176.300 0.014 0.000 1.063 301 M CA 1.124 56.478 55.300 0.090 0.000 1.119 301 M CB -0.130 32.553 32.600 0.139 0.000 1.377 301 M HN 0.057 nan 8.290 nan 0.000 0.415 302 K N -0.083 120.285 120.400 -0.053 0.000 2.057 302 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 302 K C 1.755 178.235 176.600 -0.201 0.000 1.049 302 K CA 1.713 57.828 56.287 -0.288 0.000 0.931 302 K CB 0.001 32.432 32.500 -0.114 0.000 0.714 302 K HN 0.217 nan 8.250 nan 0.000 0.440 303 T N 0.102 114.590 114.554 -0.110 0.000 2.821 303 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 303 T C 1.717 176.345 174.700 -0.120 0.000 1.046 303 T CA 1.739 63.782 62.100 -0.095 0.000 1.139 303 T CB -0.296 68.536 68.868 -0.061 0.000 0.871 303 T HN 0.334 nan 8.240 nan 0.000 0.454 304 T N 2.409 116.885 114.554 -0.130 0.000 2.708 304 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 304 T C 1.895 176.397 174.700 -0.330 0.000 1.037 304 T CA 0.883 62.864 62.100 -0.199 0.000 1.146 304 T CB -0.465 68.299 68.868 -0.174 0.000 0.865 304 T HN 0.136 nan 8.240 nan 0.000 0.435 305 L N 1.301 122.331 121.223 -0.320 0.000 2.012 305 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 305 L C 2.573 179.325 176.870 -0.196 0.000 1.073 305 L CA 1.934 56.593 54.840 -0.301 0.000 0.748 305 L CB -0.806 41.115 42.059 -0.231 0.000 0.891 305 L HN 0.276 nan 8.230 nan 0.000 0.431 306 Q N -1.331 118.369 119.800 -0.166 0.000 2.050 306 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 306 Q C 1.914 177.868 176.000 -0.078 0.000 0.980 306 Q CA 2.542 58.282 55.803 -0.104 0.000 0.840 306 Q CB -0.186 28.496 28.738 -0.094 0.000 0.898 306 Q HN 0.586 nan 8.270 nan 0.000 0.424 307 T N 1.641 116.141 114.554 -0.090 0.000 2.746 307 T HA -0.111 4.239 4.350 -0.001 0.000 0.267 307 T C 1.865 176.541 174.700 -0.040 0.000 1.039 307 T CA 1.298 63.362 62.100 -0.061 0.000 1.142 307 T CB -0.210 68.621 68.868 -0.061 0.000 0.866 307 T HN 0.242 nan 8.240 nan 0.000 0.444 308 L N 0.698 121.879 121.223 -0.069 0.000 2.046 308 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 308 L C 2.900 179.811 176.870 0.068 0.000 1.077 308 L CA 1.195 56.043 54.840 0.013 0.000 0.747 308 L CB -0.998 40.995 42.059 -0.111 0.000 0.896 308 L HN 0.282 nan 8.230 nan 0.000 0.432 309 T N -1.211 113.356 114.554 0.021 0.000 2.821 309 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 309 T C 1.904 176.658 174.700 0.091 0.000 1.046 309 T CA 1.096 63.244 62.100 0.080 0.000 1.139 309 T CB -0.100 68.786 68.868 0.029 0.000 0.871 309 T HN 0.362 nan 8.240 nan 0.000 0.454 310 Q N 0.667 120.473 119.800 0.011 0.000 2.084 310 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 310 Q C 2.399 178.342 176.000 -0.094 0.000 0.978 310 Q CA 1.216 57.003 55.803 -0.027 0.000 0.844 310 Q CB -0.093 28.625 28.738 -0.033 0.000 0.898 310 Q HN 0.463 nan 8.270 nan 0.000 0.426 311 K N -0.092 120.232 120.400 -0.127 0.000 2.057 311 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 311 K C 2.011 178.218 176.600 -0.655 0.000 1.049 311 K CA 1.532 57.619 56.287 -0.334 0.000 0.931 311 K CB -0.335 32.012 32.500 -0.256 0.000 0.714 311 K HN 0.241 nan 8.250 nan 0.000 0.440 312 Y N 1.719 121.680 120.300 -0.566 0.000 2.128 312 Y HA -0.269 4.281 4.550 -0.001 0.000 0.284 312 Y C 2.208 177.969 175.900 -0.232 0.000 1.154 312 Y CA 1.741 59.591 58.100 -0.417 0.000 1.149 312 Y CB -0.442 37.966 38.460 -0.088 0.000 0.976 312 Y HN -0.087 nan 8.280 nan 0.000 0.505 313 S N 0.833 116.237 115.700 -0.493 0.000 2.382 313 S HA -0.195 4.275 4.470 -0.001 0.000 0.228 313 S C 1.670 176.049 174.600 -0.369 0.000 1.027 313 S CA 1.367 59.285 58.200 -0.470 0.000 0.991 313 S CB -0.397 62.736 63.200 -0.111 0.000 0.823 313 S HN 0.590 nan 8.310 nan 0.000 0.469 314 N N 1.789 120.320 118.700 -0.282 0.000 2.188 314 N HA 0.056 4.795 4.740 -0.001 0.000 0.184 314 N C 1.819 177.241 175.510 -0.146 0.000 1.018 314 N CA 1.133 54.078 53.050 -0.175 0.000 0.858 314 N CB -0.630 37.784 38.487 -0.123 0.000 0.989 314 N HN 0.397 nan 8.380 nan 0.000 0.426 315 A N 1.250 123.921 122.820 -0.249 0.000 1.883 315 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 315 A C 2.187 179.720 177.584 -0.085 0.000 1.186 315 A CA 1.871 53.850 52.037 -0.097 0.000 0.624 315 A CB -0.866 17.922 19.000 -0.353 0.000 0.822 315 A HN 0.358 nan 8.150 nan 0.000 0.444 316 N N -0.156 118.330 118.700 -0.356 0.000 2.120 316 N HA -0.108 4.632 4.740 -0.001 0.000 0.188 316 N C 1.837 177.317 175.510 -0.050 0.000 1.024 316 N CA 1.829 54.727 53.050 -0.253 0.000 0.852 316 N CB -0.201 37.949 38.487 -0.563 0.000 1.003 316 N HN 0.344 nan 8.380 nan 0.000 0.424 317 S N 0.082 115.730 115.700 -0.088 0.000 2.368 317 S HA -0.095 4.375 4.470 -0.001 0.000 0.225 317 S C 1.736 176.345 174.600 0.014 0.000 1.030 317 S CA 0.861 59.045 58.200 -0.026 0.000 0.999 317 S CB -0.468 62.702 63.200 -0.050 0.000 0.844 317 S HN 0.395 nan 8.310 nan 0.000 0.459 318 L N 0.806 122.047 121.223 0.030 0.000 1.989 318 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 318 L C 2.024 178.934 176.870 0.066 0.000 1.071 318 L CA 1.924 56.789 54.840 0.043 0.000 0.749 318 L CB -0.978 41.137 42.059 0.094 0.000 0.890 318 L HN 0.343 nan 8.230 nan 0.000 0.431 319 Y N 0.315 120.642 120.300 0.043 0.000 2.128 319 Y HA -0.332 4.217 4.550 -0.001 0.000 0.284 319 Y C 2.445 178.376 175.900 0.052 0.000 1.154 319 Y CA 2.228 60.371 58.100 0.073 0.000 1.149 319 Y CB -0.407 38.119 38.460 0.110 0.000 0.976 319 Y HN 0.534 nan 8.280 nan 0.000 0.505 320 D N -0.491 120.035 120.400 0.210 0.000 2.123 320 D HA -0.215 4.425 4.640 -0.001 0.000 0.196 320 D C 1.738 178.056 176.300 0.029 0.000 0.992 320 D CA 1.758 55.836 54.000 0.131 0.000 0.833 320 D CB -0.305 40.559 40.800 0.108 0.000 0.954 320 D HN 0.280 nan 8.370 nan 0.000 0.455 321 N N -0.333 118.361 118.700 -0.009 0.000 2.223 321 N HA -0.084 4.656 4.740 -0.001 0.000 0.185 321 N C 1.889 177.333 175.510 -0.111 0.000 1.016 321 N CA 0.520 53.540 53.050 -0.050 0.000 0.863 321 N CB -0.209 38.242 38.487 -0.061 0.000 0.983 321 N HN 0.336 nan 8.380 nan 0.000 0.429 322 L N 0.018 121.125 121.223 -0.193 0.000 2.072 322 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 322 L C 2.163 178.992 176.870 -0.068 0.000 1.079 322 L CA 0.508 55.154 54.840 -0.323 0.000 0.752 322 L CB -0.388 41.352 42.059 -0.533 0.000 0.906 322 L HN -0.061 nan 8.230 nan 0.000 0.436 323 V N 0.123 119.986 119.914 -0.085 0.000 2.332 323 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 323 V C 2.496 178.621 176.094 0.052 0.000 1.055 323 V CA 1.836 64.144 62.300 0.013 0.000 1.038 323 V CB -0.586 31.261 31.823 0.040 0.000 0.651 323 V HN 0.421 nan 8.190 nan 0.000 0.450 324 K N -0.323 120.098 120.400 0.034 0.000 2.063 324 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 324 K C 2.057 178.687 176.600 0.050 0.000 1.048 324 K CA 1.501 57.814 56.287 0.044 0.000 0.928 324 K CB -0.440 32.076 32.500 0.027 0.000 0.713 324 K HN 0.353 nan 8.250 nan 0.000 0.442 325 V N 1.845 121.785 119.914 0.043 0.000 2.332 325 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 325 V C 2.227 178.410 176.094 0.148 0.000 1.055 325 V CA 1.672 64.020 62.300 0.079 0.000 1.038 325 V CB -0.425 31.430 31.823 0.052 0.000 0.651 325 V HN 0.300 nan 8.190 nan 0.000 0.450 326 L N -0.520 120.821 121.223 0.196 0.000 2.027 326 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 326 L C 2.676 179.608 176.870 0.104 0.000 1.074 326 L CA 1.664 56.616 54.840 0.186 0.000 0.745 326 L CB -0.491 41.670 42.059 0.170 0.000 0.898 326 L HN 0.310 nan 8.230 nan 0.000 0.433 327 S N -0.371 115.354 115.700 0.041 0.000 2.356 327 S HA -0.201 4.269 4.470 -0.001 0.000 0.223 327 S C 2.165 176.784 174.600 0.031 0.000 1.032 327 S CA 1.669 59.852 58.200 -0.028 0.000 1.005 327 S CB -0.261 62.903 63.200 -0.061 0.000 0.867 327 S HN 0.633 nan 8.310 nan 0.000 0.449 328 S N 1.080 116.816 115.700 0.060 0.000 2.383 328 S HA -0.105 4.365 4.470 -0.001 0.000 0.227 328 S C 1.872 176.513 174.600 0.068 0.000 1.026 328 S CA 1.587 59.824 58.200 0.063 0.000 0.981 328 S CB -1.013 62.220 63.200 0.055 0.000 0.818 328 S HN 0.448 nan 8.310 nan 0.000 0.472 329 T N 2.896 117.502 114.554 0.088 0.000 2.674 329 T HA 0.079 4.429 4.350 -0.001 0.000 0.265 329 T C 1.754 176.535 174.700 0.134 0.000 1.039 329 T CA 1.645 63.808 62.100 0.105 0.000 1.150 329 T CB -0.524 68.416 68.868 0.121 0.000 0.864 329 T HN 0.399 nan 8.240 nan 0.000 0.427 330 I N 1.465 122.124 120.570 0.148 0.000 2.163 330 I HA -0.211 3.958 4.170 -0.001 0.000 0.243 330 I C 2.840 178.995 176.117 0.064 0.000 1.085 330 I CA 1.450 62.816 61.300 0.110 0.000 1.347 330 I CB -0.441 37.576 38.000 0.029 0.000 1.044 330 I HN 0.308 nan 8.210 nan 0.000 0.408 331 S N -0.352 115.380 115.700 0.053 0.000 2.382 331 S HA -0.226 4.243 4.470 -0.001 0.000 0.228 331 S C 2.206 176.837 174.600 0.052 0.000 1.027 331 S CA 1.890 60.122 58.200 0.053 0.000 0.991 331 S CB -0.418 62.821 63.200 0.066 0.000 0.823 331 S HN 0.439 nan 8.310 nan 0.000 0.469 332 S N 0.239 115.973 115.700 0.056 0.000 2.423 332 S HA 0.019 4.488 4.470 -0.001 0.000 0.231 332 S C 1.908 176.539 174.600 0.052 0.000 1.014 332 S CA 1.390 59.620 58.200 0.049 0.000 0.965 332 S CB -0.667 62.560 63.200 0.045 0.000 0.785 332 S HN 0.631 nan 8.310 nan 0.000 0.495 333 S N 1.010 116.752 115.700 0.070 0.000 2.436 333 S HA 0.140 4.609 4.470 -0.001 0.000 0.228 333 S C 1.513 176.146 174.600 0.054 0.000 1.014 333 S CA 0.489 58.734 58.200 0.075 0.000 0.950 333 S CB -0.249 63.024 63.200 0.122 0.000 0.784 333 S HN 0.434 nan 8.310 nan 0.000 0.504 334 L N 1.922 123.172 121.223 0.045 0.000 2.109 334 L HA 0.066 4.405 4.340 -0.001 0.000 0.207 334 L C 2.109 178.997 176.870 0.029 0.000 1.086 334 L CA 1.599 56.458 54.840 0.031 0.000 0.760 334 L CB -0.377 41.699 42.059 0.028 0.000 0.910 334 L HN 0.061 nan 8.230 nan 0.000 0.437 335 E N -0.979 119.239 120.200 0.031 0.000 2.152 335 E HA -0.114 4.235 4.350 -0.001 0.000 0.192 335 E C 2.074 178.689 176.600 0.024 0.000 0.983 335 E CA 1.447 57.863 56.400 0.026 0.000 0.818 335 E CB -0.341 29.375 29.700 0.027 0.000 0.758 335 E HN 0.469 nan 8.360 nan 0.000 0.467 336 T N 1.182 115.752 114.554 0.027 0.000 2.777 336 T HA -0.078 4.271 4.350 -0.001 0.000 0.266 336 T C 1.923 176.637 174.700 0.023 0.000 1.040 336 T CA 1.406 63.521 62.100 0.024 0.000 1.141 336 T CB -0.128 68.757 68.868 0.028 0.000 0.868 336 T HN 0.248 nan 8.240 nan 0.000 0.444 337 A N 1.308 124.143 122.820 0.025 0.000 2.015 337 A HA 0.045 4.365 4.320 -0.001 0.000 0.219 337 A C 1.404 178.998 177.584 0.017 0.000 1.163 337 A CA 0.880 52.930 52.037 0.021 0.000 0.646 337 A CB -0.225 18.788 19.000 0.022 0.000 0.806 337 A HN 0.411 nan 8.150 nan 0.000 0.448 338 K N 0.000 120.410 120.400 0.017 0.000 2.780 338 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 338 K CA 0.000 56.295 56.287 0.014 0.000 0.838 338 K CB 0.000 32.509 32.500 0.015 0.000 1.064 338 K HN 0.000 nan 8.250 nan 0.000 0.543