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 3c26_1_A DATA FIRST_RESID 5 DATA SEQUENCE IVFDRGSPSD IDEIKTFTSN TWKVGYYTDL YSKLADTGTX DDYVDKVIER DATA SEQUENCE WVNDGSVYVL RVSGRPVATI HXEKLPDGSV XLGGLRVHPE YRGSRLGXSI DATA SEQUENCE XQETIQFLRG KTERLRSAVY SWNEPSLRLV HRLGFHQVEE YPIYTFQGGS DATA SEQUENCE XXXXALKPVN ERYAGRWRcF FIDWKYXcSD DPDIIHEEYS NNLIVDGSTF DATA SEQUENCE VYFDIYEGGI DLFVNDSDDA SSFIEKYRSX NGRITFYVRK ALANGLPYVP DATA SEQUENCE ASSLTVWEYR Y 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.149 176.117 0.054 0.000 1.063 5 I CA 0.000 61.323 61.300 0.039 0.000 1.566 5 I CB 0.000 38.022 38.000 0.037 0.000 1.214 6 V N 5.341 125.289 119.914 0.058 0.000 2.435 6 V HA 0.708 4.827 4.120 -0.001 0.000 0.290 6 V C -0.202 175.966 176.094 0.123 0.000 1.030 6 V CA -0.736 61.612 62.300 0.080 0.000 0.881 6 V CB 1.634 33.484 31.823 0.045 0.000 0.983 6 V HN 1.001 nan 8.190 nan 0.000 0.445 7 F N 4.754 124.697 119.950 -0.012 0.000 2.405 7 F HA 0.669 5.196 4.527 -0.001 0.000 0.355 7 F C -0.176 175.617 175.800 -0.011 0.000 1.121 7 F CA -0.016 57.971 58.000 -0.022 0.000 1.112 7 F CB 0.853 39.824 39.000 -0.048 0.000 1.126 7 F HN 0.570 nan 8.300 nan 0.000 0.481 8 D N 3.829 123.947 120.400 -0.470 0.000 2.583 8 D HA 0.278 4.917 4.640 -0.001 0.000 0.248 8 D C -1.302 174.691 176.300 -0.512 0.000 1.209 8 D CA -0.718 53.065 54.000 -0.362 0.000 0.848 8 D CB 1.841 42.530 40.800 -0.186 0.000 1.431 8 D HN 0.577 nan 8.370 nan 0.000 0.436 9 R N 0.571 120.752 120.500 -0.532 0.000 2.438 9 R HA 0.556 4.896 4.340 -0.001 0.000 0.287 9 R C 0.305 176.301 176.300 -0.505 0.000 1.077 9 R CA -0.329 55.225 56.100 -0.909 0.000 1.034 9 R CB 0.465 30.281 30.300 -0.807 0.000 0.993 9 R HN 0.469 nan 8.270 nan 0.000 0.459 10 G N 1.637 110.152 108.800 -0.476 0.000 2.441 10 G HA2 0.169 4.128 3.960 -0.001 0.000 0.243 10 G HA3 0.169 4.128 3.960 -0.001 0.000 0.243 10 G C -0.499 174.279 174.900 -0.203 0.000 1.281 10 G CA -0.215 44.734 45.100 -0.252 0.000 0.854 10 G HN 0.651 nan 8.290 nan 0.000 0.560 11 S N 1.782 117.396 115.700 -0.143 0.000 2.632 11 S HA 0.630 5.099 4.470 -0.001 0.000 0.289 11 S C -2.054 172.493 174.600 -0.088 0.000 1.115 11 S CA -1.354 56.780 58.200 -0.110 0.000 0.889 11 S CB 2.533 65.674 63.200 -0.098 0.000 1.116 11 S HN 0.152 nan 8.310 nan 0.000 0.486 12 P HA -0.092 nan 4.420 nan 0.000 0.220 12 P C 1.396 178.657 177.300 -0.066 0.000 1.144 12 P CA 1.554 64.615 63.100 -0.064 0.000 0.800 12 P CB -0.135 31.535 31.700 -0.050 0.000 0.772 13 S N -2.079 113.584 115.700 -0.063 0.000 2.515 13 S HA -0.067 4.403 4.470 -0.001 0.000 0.231 13 S C 1.342 175.902 174.600 -0.066 0.000 0.987 13 S CA 0.781 58.947 58.200 -0.056 0.000 0.936 13 S CB -0.712 62.460 63.200 -0.047 0.000 0.766 13 S HN 0.103 nan 8.310 nan 0.000 0.528 14 D N 1.228 121.577 120.400 -0.084 0.000 2.350 14 D HA 0.275 4.914 4.640 -0.001 0.000 0.213 14 D C 1.617 177.827 176.300 -0.150 0.000 1.031 14 D CA 0.119 54.056 54.000 -0.105 0.000 0.861 14 D CB -0.070 40.664 40.800 -0.111 0.000 0.926 14 D HN 0.437 nan 8.370 nan 0.000 0.520 15 I N 1.057 121.550 120.570 -0.129 0.000 2.226 15 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 15 I C 1.824 177.845 176.117 -0.160 0.000 1.100 15 I CA 1.085 62.297 61.300 -0.148 0.000 1.374 15 I CB -0.030 37.903 38.000 -0.111 0.000 1.057 15 I HN -0.171 nan 8.210 nan 0.000 0.413 16 D N 0.722 121.051 120.400 -0.117 0.000 2.178 16 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 16 D C 2.127 178.360 176.300 -0.112 0.000 0.980 16 D CA 1.165 55.108 54.000 -0.095 0.000 0.842 16 D CB -0.035 40.732 40.800 -0.056 0.000 0.948 16 D HN 0.414 nan 8.370 nan 0.000 0.472 17 E N -0.135 119.978 120.200 -0.144 0.000 2.051 17 E HA -0.006 4.343 4.350 -0.001 0.000 0.189 17 E C 2.303 178.594 176.600 -0.515 0.000 0.979 17 E CA 0.222 56.536 56.400 -0.143 0.000 0.803 17 E CB 0.091 29.764 29.700 -0.045 0.000 0.761 17 E HN 0.242 nan 8.360 nan 0.000 0.451 18 I N 1.305 121.430 120.570 -0.742 0.000 2.264 18 I HA -0.302 3.868 4.170 -0.001 0.000 0.248 18 I C 2.058 177.791 176.117 -0.640 0.000 1.111 18 I CA 1.236 61.852 61.300 -1.139 0.000 1.382 18 I CB -0.148 37.499 38.000 -0.587 0.000 1.060 18 I HN 0.011 nan 8.210 nan 0.000 0.418 19 K N 0.121 120.320 120.400 -0.335 0.000 2.280 19 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 19 K C 1.830 178.373 176.600 -0.094 0.000 1.047 19 K CA 1.739 57.921 56.287 -0.175 0.000 0.942 19 K CB -0.180 32.245 32.500 -0.125 0.000 0.739 19 K HN 0.490 nan 8.250 nan 0.000 0.457 20 T N -1.543 112.973 114.554 -0.063 0.000 3.107 20 T HA 0.103 4.453 4.350 -0.001 0.000 0.249 20 T C 0.420 175.239 174.700 0.199 0.000 1.096 20 T CA -0.314 61.824 62.100 0.063 0.000 1.012 20 T CB -0.068 68.863 68.868 0.106 0.000 0.977 20 T HN -0.221 nan 8.240 nan 0.000 0.527 21 F N 3.849 123.779 119.950 -0.034 0.000 2.418 21 F HA 0.526 5.052 4.527 -0.001 0.000 0.341 21 F C 1.263 177.036 175.800 -0.044 0.000 1.120 21 F CA -1.435 56.543 58.000 -0.036 0.000 1.232 21 F CB 0.697 39.695 39.000 -0.003 0.000 1.175 21 F HN 0.181 nan 8.300 nan 0.000 0.569 22 T N -2.706 111.914 114.554 0.110 0.000 2.916 22 T HA 0.373 4.723 4.350 -0.001 0.000 0.292 22 T C 0.680 175.379 174.700 -0.002 0.000 1.055 22 T CA -0.237 61.886 62.100 0.038 0.000 1.009 22 T CB 1.502 70.357 68.868 -0.021 0.000 1.118 22 T HN 0.486 nan 8.240 nan 0.000 0.497 23 S N 0.664 116.373 115.700 0.014 0.000 2.507 23 S HA -0.050 4.420 4.470 -0.001 0.000 0.235 23 S C 0.878 175.294 174.600 -0.307 0.000 0.988 23 S CA 0.078 58.277 58.200 -0.001 0.000 0.944 23 S CB -0.672 62.637 63.200 0.182 0.000 0.762 23 S HN 0.757 nan 8.310 nan 0.000 0.526 24 N N 3.081 121.457 118.700 -0.540 0.000 2.421 24 N HA 0.074 4.814 4.740 -0.001 0.000 0.260 24 N C 0.558 175.787 175.510 -0.468 0.000 1.173 24 N CA 0.612 53.014 53.050 -1.079 0.000 0.960 24 N CB 0.827 38.898 38.487 -0.694 0.000 1.273 24 N HN 0.514 nan 8.380 nan 0.000 0.497 25 T N -0.512 113.845 114.554 -0.329 0.000 3.092 25 T HA 0.197 4.547 4.350 -0.001 0.000 0.258 25 T C 0.420 175.253 174.700 0.223 0.000 1.031 25 T CA -0.564 61.538 62.100 0.003 0.000 0.925 25 T CB -0.155 68.753 68.868 0.067 0.000 1.036 25 T HN 0.161 nan 8.240 nan 0.000 0.544 26 W N 2.806 124.048 121.300 -0.097 0.000 2.161 26 W HA 0.577 5.237 4.660 -0.001 0.000 0.344 26 W C 0.886 177.426 176.519 0.036 0.000 1.262 26 W CA -1.672 55.683 57.345 0.016 0.000 1.270 26 W CB 0.103 29.632 29.460 0.116 0.000 1.126 26 W HN 0.211 nan 8.180 nan 0.000 0.598 27 K N 1.617 122.180 120.400 0.273 0.000 2.491 27 K HA 0.283 4.603 4.320 -0.001 0.000 0.279 27 K C -0.204 176.511 176.600 0.192 0.000 1.026 27 K CA -0.218 56.175 56.287 0.178 0.000 1.070 27 K CB -0.692 31.898 32.500 0.150 0.000 0.887 27 K HN 0.421 nan 8.250 nan 0.000 0.481 28 V N 2.541 122.517 119.914 0.103 0.000 2.673 28 V HA 0.527 4.647 4.120 -0.001 0.000 0.303 28 V C 1.514 177.620 176.094 0.019 0.000 1.046 28 V CA 1.261 63.599 62.300 0.064 0.000 1.126 28 V CB 0.025 31.861 31.823 0.022 0.000 0.934 28 V HN 1.540 nan 8.190 nan 0.000 0.487 29 G N 3.725 112.525 108.800 0.000 0.000 2.217 29 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.173 29 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.173 29 G C -0.011 174.859 174.900 -0.050 0.000 1.324 29 G CA 0.007 45.032 45.100 -0.126 0.000 1.225 29 G HN 0.337 nan 8.290 nan 0.000 0.494 30 Y N 0.492 120.693 120.300 -0.164 0.000 2.128 30 Y HA 0.007 4.557 4.550 -0.001 0.000 0.284 30 Y C 2.915 178.718 175.900 -0.161 0.000 1.154 30 Y CA 2.194 60.131 58.100 -0.273 0.000 1.149 30 Y CB -1.004 37.110 38.460 -0.577 0.000 0.976 30 Y HN 0.479 nan 8.280 nan 0.000 0.505 31 Y N 0.038 120.541 120.300 0.338 0.000 2.352 31 Y HA -0.151 4.398 4.550 -0.001 0.000 0.292 31 Y C 2.587 178.762 175.900 0.460 0.000 1.136 31 Y CA 1.274 59.637 58.100 0.438 0.000 1.227 31 Y CB -1.466 37.240 38.460 0.411 0.000 0.991 31 Y HN 0.185 nan 8.280 nan 0.000 0.545 32 T N -2.509 112.275 114.554 0.384 0.000 2.867 32 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 32 T C 1.332 176.130 174.700 0.164 0.000 1.057 32 T CA 1.453 63.702 62.100 0.249 0.000 1.136 32 T CB -0.249 68.700 68.868 0.136 0.000 0.874 32 T HN 0.174 nan 8.240 nan 0.000 0.466 33 D N 1.074 121.561 120.400 0.145 0.000 2.123 33 D HA 0.026 4.665 4.640 -0.001 0.000 0.200 33 D C 1.997 178.327 176.300 0.050 0.000 0.976 33 D CA 0.405 54.452 54.000 0.077 0.000 0.831 33 D CB -0.451 40.388 40.800 0.066 0.000 0.974 33 D HN 0.218 nan 8.370 nan 0.000 0.469 34 L N 0.111 121.408 121.223 0.124 0.000 2.046 34 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 34 L C 2.158 178.958 176.870 -0.117 0.000 1.077 34 L CA 1.563 56.456 54.840 0.089 0.000 0.747 34 L CB -0.997 41.250 42.059 0.313 0.000 0.896 34 L HN 0.050 nan 8.230 nan 0.000 0.432 35 Y N -0.061 120.067 120.300 -0.288 0.000 2.114 35 Y HA -0.321 4.229 4.550 -0.001 0.000 0.282 35 Y C 2.634 178.245 175.900 -0.482 0.000 1.165 35 Y CA 2.218 59.880 58.100 -0.730 0.000 1.148 35 Y CB -0.397 37.531 38.460 -0.886 0.000 0.972 35 Y HN 0.289 nan 8.280 nan 0.000 0.504 36 S N 0.136 115.763 115.700 -0.121 0.000 2.368 36 S HA -0.209 4.261 4.470 -0.001 0.000 0.225 36 S C 1.820 176.266 174.600 -0.257 0.000 1.030 36 S CA 1.702 59.836 58.200 -0.110 0.000 0.999 36 S CB -0.282 62.904 63.200 -0.024 0.000 0.844 36 S HN 0.450 nan 8.310 nan 0.000 0.459 37 K N 0.957 121.193 120.400 -0.273 0.000 2.057 37 K HA 0.026 4.346 4.320 -0.001 0.000 0.207 37 K C 2.033 178.351 176.600 -0.469 0.000 1.049 37 K CA 0.987 57.101 56.287 -0.289 0.000 0.931 37 K CB -0.362 32.005 32.500 -0.221 0.000 0.714 37 K HN 0.279 nan 8.250 nan 0.000 0.440 38 L N 0.454 121.218 121.223 -0.765 0.000 2.093 38 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 38 L C 2.560 178.713 176.870 -1.195 0.000 1.085 38 L CA 0.989 55.042 54.840 -1.312 0.000 0.755 38 L CB -0.530 40.220 42.059 -2.182 0.000 0.904 38 L HN 0.207 nan 8.230 nan 0.000 0.435 39 A N -0.387 121.865 122.820 -0.946 0.000 1.972 39 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 39 A C 1.806 179.264 177.584 -0.209 0.000 1.169 39 A CA 1.734 53.517 52.037 -0.423 0.000 0.635 39 A CB -0.422 18.404 19.000 -0.289 0.000 0.810 39 A HN 0.337 nan 8.150 nan 0.000 0.446 40 D N -0.396 119.860 120.400 -0.240 0.000 2.310 40 D HA -0.082 4.558 4.640 -0.001 0.000 0.212 40 D C 1.937 178.168 176.300 -0.115 0.000 0.965 40 D CA 1.665 55.587 54.000 -0.130 0.000 0.879 40 D CB -0.355 40.368 40.800 -0.128 0.000 0.921 40 D HN 0.636 nan 8.370 nan 0.000 0.510 41 T N -2.687 111.751 114.554 -0.193 0.000 3.148 41 T HA 0.322 4.672 4.350 -0.001 0.000 0.253 41 T C 0.875 175.550 174.700 -0.042 0.000 1.134 41 T CA 0.081 62.093 62.100 -0.147 0.000 1.051 41 T CB 0.398 69.133 68.868 -0.222 0.000 0.959 41 T HN 0.049 nan 8.240 nan 0.000 0.525 42 G N 0.323 109.143 108.800 0.033 0.000 2.866 42 G HA2 0.631 4.591 3.960 -0.001 0.000 0.289 42 G HA3 0.631 4.591 3.960 -0.001 0.000 0.289 42 G C -0.815 174.289 174.900 0.341 0.000 1.396 42 G CA -0.291 44.975 45.100 0.276 0.000 0.848 42 G HN 0.495 nan 8.290 nan 0.000 0.515 46 D N 0.732 121.091 120.400 -0.069 0.000 2.183 46 D HA -0.100 4.539 4.640 -0.001 0.000 0.203 46 D C 1.773 177.937 176.300 -0.228 0.000 0.969 46 D CA 0.747 54.666 54.000 -0.135 0.000 0.842 46 D CB 0.089 40.800 40.800 -0.147 0.000 0.957 46 D HN 0.288 nan 8.370 nan 0.000 0.484 47 Y N 2.345 122.415 120.300 -0.383 0.000 2.089 47 Y HA -0.242 4.308 4.550 -0.001 0.000 0.282 47 Y C 2.278 177.877 175.900 -0.502 0.000 1.139 47 Y CA 1.243 59.046 58.100 -0.495 0.000 1.123 47 Y CB -0.599 37.309 38.460 -0.919 0.000 0.980 47 Y HN -0.249 nan 8.280 nan 0.000 0.493 48 V N 0.918 120.494 119.914 -0.564 0.000 2.392 48 V HA -0.301 3.819 4.120 -0.001 0.000 0.249 48 V C 1.994 177.754 176.094 -0.557 0.000 1.059 48 V CA 2.176 64.099 62.300 -0.629 0.000 1.051 48 V CB -0.751 30.944 31.823 -0.214 0.000 0.658 48 V HN 0.414 nan 8.190 nan 0.000 0.455 49 D N -0.141 120.039 120.400 -0.368 0.000 2.178 49 D HA -0.170 4.469 4.640 -0.001 0.000 0.201 49 D C 2.192 178.282 176.300 -0.349 0.000 0.980 49 D CA 1.309 55.142 54.000 -0.279 0.000 0.842 49 D CB -0.147 40.545 40.800 -0.180 0.000 0.948 49 D HN 0.472 nan 8.370 nan 0.000 0.472 50 K N 0.646 120.783 120.400 -0.437 0.000 2.167 50 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 50 K C 1.632 177.921 176.600 -0.517 0.000 1.052 50 K CA 1.003 57.050 56.287 -0.400 0.000 0.956 50 K CB 0.384 32.679 32.500 -0.341 0.000 0.735 50 K HN 0.149 nan 8.250 nan 0.000 0.451 51 V N -1.892 117.516 119.914 -0.843 0.000 3.643 51 V HA 0.138 4.258 4.120 -0.001 0.000 0.280 51 V C 1.786 177.193 176.094 -1.144 0.000 1.351 51 V CA 0.010 61.692 62.300 -1.030 0.000 1.073 51 V CB -0.197 30.756 31.823 -1.450 0.000 0.863 51 V HN 0.204 nan 8.190 nan 0.000 0.436 52 I N 1.140 121.168 120.570 -0.903 0.000 2.286 52 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 52 I C 2.496 178.463 176.117 -0.250 0.000 1.115 52 I CA 2.223 63.205 61.300 -0.530 0.000 1.392 52 I CB 0.155 37.988 38.000 -0.279 0.000 1.065 52 I HN 0.539 nan 8.210 nan 0.000 0.418 53 E N 0.646 120.689 120.200 -0.261 0.000 2.077 53 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 53 E C 2.355 178.889 176.600 -0.110 0.000 0.989 53 E CA 1.023 57.329 56.400 -0.157 0.000 0.800 53 E CB -0.018 29.592 29.700 -0.150 0.000 0.746 53 E HN 0.432 nan 8.360 nan 0.000 0.452 54 R N -0.357 120.043 120.500 -0.167 0.000 2.073 54 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 54 R C 2.184 178.526 176.300 0.071 0.000 1.134 54 R CA 1.759 57.810 56.100 -0.083 0.000 0.952 54 R CB -0.295 29.921 30.300 -0.141 0.000 0.850 54 R HN 0.347 nan 8.270 nan 0.000 0.433 55 W N 0.250 121.482 121.300 -0.112 0.000 2.335 55 W HA -0.143 4.517 4.660 -0.000 0.000 0.311 55 W C 2.126 178.626 176.519 -0.031 0.000 1.213 55 W CA 0.550 57.849 57.345 -0.078 0.000 1.274 55 W CB -1.150 28.187 29.460 -0.205 0.000 1.148 55 W HN -0.095 nan 8.180 nan 0.000 0.498 56 V N 1.234 121.254 119.914 0.177 0.000 2.332 56 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 56 V C 2.154 178.258 176.094 0.017 0.000 1.055 56 V CA 2.138 64.470 62.300 0.053 0.000 1.038 56 V CB -0.937 30.877 31.823 -0.016 0.000 0.651 56 V HN 0.162 nan 8.190 nan 0.000 0.450 57 N N 0.175 118.888 118.700 0.022 0.000 2.309 57 N HA -0.122 4.617 4.740 -0.001 0.000 0.182 57 N C 1.308 176.835 175.510 0.028 0.000 1.018 57 N CA 1.240 54.294 53.050 0.007 0.000 0.876 57 N CB -0.245 38.240 38.487 -0.003 0.000 0.972 57 N HN 0.504 nan 8.380 nan 0.000 0.434 58 D N -0.557 119.885 120.400 0.071 0.000 2.349 58 D HA 0.119 4.758 4.640 -0.001 0.000 0.215 58 D C 1.107 177.445 176.300 0.063 0.000 1.016 58 D CA 0.407 54.457 54.000 0.084 0.000 0.870 58 D CB 0.014 40.902 40.800 0.146 0.000 0.917 58 D HN 0.288 nan 8.370 nan 0.000 0.524 59 G N 0.795 109.615 108.800 0.033 0.000 2.137 59 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.237 59 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.237 59 G C 0.950 175.853 174.900 0.005 0.000 1.002 59 G CA 0.766 45.853 45.100 -0.022 0.000 0.702 59 G HN 0.392 nan 8.290 nan 0.000 0.515 60 S N -1.832 113.917 115.700 0.081 0.000 2.540 60 S HA 0.555 5.024 4.470 -0.001 0.000 0.218 60 S C 0.553 175.258 174.600 0.176 0.000 0.977 60 S CA 0.422 58.702 58.200 0.133 0.000 0.918 60 S CB 1.088 64.361 63.200 0.122 0.000 0.806 60 S HN 0.803 nan 8.310 nan 0.000 0.496 61 V N 2.565 122.526 119.914 0.078 0.000 2.398 61 V HA 0.509 4.629 4.120 -0.001 0.000 0.286 61 V C -1.083 174.898 176.094 -0.188 0.000 1.026 61 V CA -0.698 61.646 62.300 0.074 0.000 0.868 61 V CB 0.479 32.367 31.823 0.108 0.000 0.982 61 V HN 0.375 nan 8.190 nan 0.000 0.443 62 Y N 3.193 123.430 120.300 -0.106 0.000 2.487 62 Y HA 0.754 5.304 4.550 -0.001 0.000 0.337 62 Y C 0.192 175.983 175.900 -0.182 0.000 1.076 62 Y CA -0.787 57.133 58.100 -0.300 0.000 1.115 62 Y CB 2.259 40.389 38.460 -0.550 0.000 1.235 62 Y HN 0.539 nan 8.280 nan 0.000 0.468 63 V N 0.497 120.314 119.914 -0.161 0.000 3.040 63 V HA 0.628 4.747 4.120 -0.001 0.000 0.312 63 V C -1.220 174.870 176.094 -0.006 0.000 1.115 63 V CA -1.300 60.986 62.300 -0.023 0.000 0.998 63 V CB 1.997 33.815 31.823 -0.008 0.000 1.042 63 V HN 0.651 nan 8.190 nan 0.000 0.433 64 L N 3.015 124.282 121.223 0.073 0.000 2.292 64 L HA 0.650 4.989 4.340 -0.001 0.000 0.284 64 L C 0.268 177.137 176.870 -0.002 0.000 1.065 64 L CA -0.441 54.437 54.840 0.064 0.000 0.806 64 L CB 1.328 43.412 42.059 0.042 0.000 1.175 64 L HN 0.706 nan 8.230 nan 0.000 0.431 65 R N 2.636 123.137 120.500 0.001 0.000 2.670 65 R HA 0.631 4.971 4.340 -0.001 0.000 0.289 65 R C -1.317 174.978 176.300 -0.007 0.000 0.965 65 R CA -0.845 55.247 56.100 -0.013 0.000 0.899 65 R CB 2.640 32.933 30.300 -0.012 0.000 1.173 65 R HN 0.272 nan 8.270 nan 0.000 0.456 66 V N 2.209 122.115 119.914 -0.013 0.000 2.350 66 V HA 0.098 4.218 4.120 -0.001 0.000 0.285 66 V C 0.068 176.170 176.094 0.013 0.000 1.014 66 V CA -0.523 61.784 62.300 0.011 0.000 0.831 66 V CB 1.495 33.339 31.823 0.035 0.000 1.000 66 V HN 1.020 nan 8.190 nan 0.000 0.433 67 S N 3.992 119.700 115.700 0.014 0.000 3.559 67 S HA -0.218 4.251 4.470 -0.001 0.000 0.369 67 S C 1.477 176.080 174.600 0.004 0.000 0.987 67 S CA 1.294 59.500 58.200 0.010 0.000 1.187 67 S CB -1.387 61.820 63.200 0.012 0.000 0.914 67 S HN 2.147 nan 8.310 nan 0.000 0.480 68 G N 0.005 108.805 108.800 0.000 0.000 2.205 68 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.261 68 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.261 68 G C -0.005 174.890 174.900 -0.007 0.000 0.980 68 G CA 0.457 45.553 45.100 -0.007 0.000 0.632 68 G HN 0.735 nan 8.290 nan 0.000 0.533 69 R N 1.722 122.221 120.500 -0.001 0.000 2.254 69 R HA 0.430 4.770 4.340 -0.001 0.000 0.318 69 R C -2.330 173.979 176.300 0.015 0.000 1.031 69 R CA -1.651 54.453 56.100 0.008 0.000 0.905 69 R CB 1.198 31.503 30.300 0.008 0.000 1.050 69 R HN 0.159 nan 8.270 nan 0.000 0.456 70 P HA -0.025 nan 4.420 nan 0.000 0.271 70 P C 0.397 177.818 177.300 0.201 0.000 1.220 70 P CA 0.065 63.242 63.100 0.128 0.000 0.768 70 P CB 1.213 33.004 31.700 0.152 0.000 0.848 71 V N -0.169 119.713 119.914 -0.053 0.000 3.548 71 V HA 0.690 4.810 4.120 -0.001 0.000 0.279 71 V C 0.329 175.960 176.094 -0.772 0.000 1.446 71 V CA 0.359 62.343 62.300 -0.527 0.000 1.023 71 V CB -0.069 31.203 31.823 -0.918 0.000 0.820 71 V HN 0.627 nan 8.190 nan 0.000 0.438 72 A N 0.687 123.330 122.820 -0.295 0.000 2.594 72 A HA 0.824 5.144 4.320 -0.001 0.000 0.295 72 A C -0.288 177.407 177.584 0.186 0.000 1.071 72 A CA 0.175 52.114 52.037 -0.162 0.000 0.685 72 A CB 1.513 20.434 19.000 -0.131 0.000 1.285 72 A HN 0.794 nan 8.150 nan 0.000 0.405 73 T N -1.231 113.468 114.554 0.241 0.000 2.907 73 T HA 0.773 5.122 4.350 -0.001 0.000 0.292 73 T C -0.795 174.018 174.700 0.190 0.000 1.043 73 T CA -0.529 61.715 62.100 0.240 0.000 1.003 73 T CB 1.436 70.470 68.868 0.277 0.000 1.084 73 T HN 1.514 nan 8.240 nan 0.000 0.483 74 I N 1.275 121.962 120.570 0.195 0.000 2.656 74 I HA 0.436 4.605 4.170 -0.001 0.000 0.292 74 I C -0.524 175.707 176.117 0.190 0.000 1.144 74 I CA -0.539 60.868 61.300 0.179 0.000 1.038 74 I CB 2.083 40.181 38.000 0.164 0.000 1.244 74 I HN 0.996 nan 8.210 nan 0.000 0.420 78 K N 5.153 125.531 120.400 -0.035 0.000 2.368 78 K HA 0.305 4.625 4.320 -0.001 0.000 0.282 78 K C -0.449 176.164 176.600 0.022 0.000 1.035 78 K CA -0.133 56.152 56.287 -0.003 0.000 0.973 78 K CB 0.510 33.010 32.500 -0.001 0.000 0.957 78 K HN 0.423 nan 8.250 nan 0.000 0.474 79 L N 5.500 126.741 121.223 0.029 0.000 2.376 79 L HA 0.359 4.699 4.340 -0.001 0.000 0.267 79 L C -1.572 175.325 176.870 0.045 0.000 1.035 79 L CA -2.351 52.517 54.840 0.047 0.000 0.800 79 L CB 1.011 43.092 42.059 0.038 0.000 1.290 79 L HN 0.581 nan 8.230 nan 0.000 0.462 80 P HA -0.101 nan 4.420 nan 0.000 0.221 80 P C 0.470 177.795 177.300 0.042 0.000 1.150 80 P CA 0.778 63.909 63.100 0.053 0.000 0.800 80 P CB -0.002 31.741 31.700 0.073 0.000 0.787 81 D N -1.478 118.945 120.400 0.038 0.000 2.363 81 D HA 0.059 4.699 4.640 -0.001 0.000 0.226 81 D C 1.463 177.778 176.300 0.025 0.000 1.020 81 D CA 0.789 54.807 54.000 0.030 0.000 0.892 81 D CB -0.903 39.910 40.800 0.022 0.000 0.900 81 D HN 0.237 nan 8.370 nan 0.000 0.531 82 G N -0.113 108.702 108.800 0.025 0.000 2.194 82 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.236 82 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.236 82 G C 0.462 175.376 174.900 0.023 0.000 0.987 82 G CA 0.359 45.470 45.100 0.018 0.000 0.635 82 G HN 0.790 nan 8.290 nan 0.000 0.520 83 S N -0.800 114.919 115.700 0.032 0.000 2.655 83 S HA 0.824 5.293 4.470 -0.001 0.000 0.265 83 S C 0.410 175.033 174.600 0.038 0.000 1.240 83 S CA 0.036 58.263 58.200 0.046 0.000 0.986 83 S CB 2.495 65.727 63.200 0.052 0.000 0.985 83 S HN 1.054 nan 8.310 nan 0.000 0.562 87 G N -0.520 108.316 108.800 0.060 0.000 2.428 87 G HA2 0.527 4.487 3.960 -0.001 0.000 0.305 87 G HA3 0.527 4.487 3.960 -0.001 0.000 0.305 87 G C 0.243 175.248 174.900 0.176 0.000 1.260 87 G CA 0.319 45.493 45.100 0.123 0.000 0.853 87 G HN 1.359 nan 8.290 nan 0.000 0.480 88 G N -0.974 107.965 108.800 0.232 0.000 2.249 88 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.273 88 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.273 88 G C 0.455 175.476 174.900 0.202 0.000 1.036 88 G CA 0.565 45.838 45.100 0.288 0.000 0.824 88 G HN 1.307 nan 8.290 nan 0.000 0.504 89 L N 0.262 121.568 121.223 0.138 0.000 2.456 89 L HA 0.492 4.832 4.340 -0.001 0.000 0.277 89 L C 0.787 177.715 176.870 0.097 0.000 1.124 89 L CA -0.139 54.763 54.840 0.103 0.000 0.880 89 L CB 0.079 42.169 42.059 0.052 0.000 1.192 89 L HN 0.323 nan 8.230 nan 0.000 0.463 90 R N 3.629 124.200 120.500 0.117 0.000 2.725 90 R HA 0.703 5.042 4.340 -0.001 0.000 0.277 90 R C -1.363 174.937 176.300 0.001 0.000 0.987 90 R CA -0.773 55.392 56.100 0.108 0.000 0.901 90 R CB 2.504 32.937 30.300 0.222 0.000 1.207 90 R HN 0.443 nan 8.270 nan 0.000 0.463 91 V N -1.829 118.002 119.914 -0.138 0.000 2.962 91 V HA 0.434 4.554 4.120 -0.001 0.000 0.313 91 V C -0.039 175.752 176.094 -0.505 0.000 1.099 91 V CA -0.983 61.076 62.300 -0.402 0.000 0.971 91 V CB 1.796 33.505 31.823 -0.190 0.000 1.028 91 V HN 0.804 nan 8.190 nan 0.000 0.430 92 H N 4.411 122.907 119.070 -0.956 0.000 2.972 92 H HA 0.208 4.763 4.556 -0.001 0.000 0.343 92 H C -2.032 173.277 175.328 -0.031 0.000 1.054 92 H CA -0.431 55.358 56.048 -0.432 0.000 1.412 92 H CB 2.045 31.619 29.762 -0.314 0.000 1.385 92 H HN 0.524 nan 8.280 nan 0.000 0.600 93 P HA -0.091 nan 4.420 nan 0.000 0.222 93 P C 0.997 178.294 177.300 -0.005 0.000 1.147 93 P CA 0.879 63.858 63.100 -0.201 0.000 0.790 93 P CB 0.294 31.849 31.700 -0.241 0.000 0.780 94 E N -1.653 118.675 120.200 0.214 0.000 2.409 94 E HA -0.112 4.237 4.350 -0.001 0.000 0.198 94 E C 0.510 177.107 176.600 -0.004 0.000 1.024 94 E CA 0.978 57.484 56.400 0.177 0.000 0.861 94 E CB -0.222 29.609 29.700 0.218 0.000 0.788 94 E HN 0.486 nan 8.360 nan 0.000 0.521 95 Y N 0.081 120.425 120.300 0.073 0.000 2.584 95 Y HA 0.211 4.761 4.550 -0.000 0.000 0.254 95 Y C 0.517 176.410 175.900 -0.011 0.000 1.177 95 Y CA -0.402 57.705 58.100 0.011 0.000 1.216 95 Y CB 0.336 38.781 38.460 -0.024 0.000 1.172 95 Y HN -0.243 nan 8.280 nan 0.000 0.529 96 R N 0.241 120.804 120.500 0.106 0.000 2.570 96 R HA 0.267 4.606 4.340 -0.001 0.000 0.277 96 R C 1.292 177.633 176.300 0.068 0.000 1.039 96 R CA 1.167 57.307 56.100 0.066 0.000 1.065 96 R CB 0.005 30.329 30.300 0.039 0.000 0.964 96 R HN 0.535 nan 8.270 nan 0.000 0.428 97 G N 1.183 110.032 108.800 0.080 0.000 2.199 97 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.254 97 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.254 97 G C 0.335 175.262 174.900 0.046 0.000 0.982 97 G CA 0.407 45.547 45.100 0.066 0.000 0.632 97 G HN 0.731 nan 8.290 nan 0.000 0.529 98 S N -0.782 114.954 115.700 0.059 0.000 2.596 98 S HA 0.624 5.093 4.470 -0.001 0.000 0.262 98 S C 0.847 175.474 174.600 0.046 0.000 1.218 98 S CA 0.274 58.509 58.200 0.059 0.000 0.998 98 S CB 0.944 64.210 63.200 0.111 0.000 1.060 98 S HN 0.314 nan 8.310 nan 0.000 0.552 99 R N -0.292 120.233 120.500 0.042 0.000 2.633 99 R HA 0.432 4.772 4.340 -0.001 0.000 0.348 99 R C 1.167 177.479 176.300 0.020 0.000 1.100 99 R CA -0.082 56.031 56.100 0.023 0.000 1.068 99 R CB -0.456 29.852 30.300 0.014 0.000 1.351 99 R HN 0.555 nan 8.270 nan 0.000 0.575 100 L N -0.266 120.976 121.223 0.031 0.000 2.083 100 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 100 L C 1.551 178.417 176.870 -0.007 0.000 1.083 100 L CA 1.063 55.906 54.840 0.006 0.000 0.752 100 L CB -0.615 41.431 42.059 -0.021 0.000 0.899 100 L HN 0.349 nan 8.230 nan 0.000 0.433 107 E N 1.107 121.105 120.200 -0.337 0.000 2.072 107 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 107 E C 1.672 177.850 176.600 -0.703 0.000 0.985 107 E CA 1.861 57.884 56.400 -0.628 0.000 0.801 107 E CB -0.035 28.997 29.700 -1.112 0.000 0.750 107 E HN 0.283 nan 8.360 nan 0.000 0.452 108 T N 1.835 116.056 114.554 -0.557 0.000 2.746 108 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 108 T C 2.133 176.791 174.700 -0.070 0.000 1.039 108 T CA 0.950 62.911 62.100 -0.232 0.000 1.142 108 T CB -0.220 68.603 68.868 -0.075 0.000 0.866 108 T HN 0.100 nan 8.240 nan 0.000 0.444 109 I N 0.896 121.392 120.570 -0.124 0.000 2.286 109 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 109 I C 2.792 178.935 176.117 0.042 0.000 1.115 109 I CA 1.346 62.580 61.300 -0.110 0.000 1.392 109 I CB -0.347 37.468 38.000 -0.308 0.000 1.065 109 I HN 0.280 nan 8.210 nan 0.000 0.418 110 Q N 0.794 120.583 119.800 -0.018 0.000 2.046 110 Q HA -0.255 4.084 4.340 -0.001 0.000 0.200 110 Q C 2.240 178.256 176.000 0.025 0.000 0.975 110 Q CA 1.794 57.602 55.803 0.009 0.000 0.836 110 Q CB -0.307 28.415 28.738 -0.027 0.000 0.896 110 Q HN 0.433 nan 8.270 nan 0.000 0.428 111 F N 0.421 120.290 119.950 -0.135 0.000 2.250 111 F HA -0.102 4.425 4.527 0.000 0.000 0.301 111 F C 1.185 176.929 175.800 -0.094 0.000 1.077 111 F CA 1.222 59.169 58.000 -0.090 0.000 1.348 111 F CB 0.191 39.154 39.000 -0.063 0.000 1.040 111 F HN 0.123 nan 8.300 nan 0.000 0.509 112 L N -0.417 120.736 121.223 -0.117 0.000 2.640 112 L HA 0.157 4.497 4.340 -0.001 0.000 0.230 112 L C 0.905 177.545 176.870 -0.383 0.000 1.123 112 L CA -0.195 54.512 54.840 -0.222 0.000 0.900 112 L CB -0.272 41.780 42.059 -0.012 0.000 1.146 112 L HN -0.207 nan 8.230 nan 0.000 0.484 113 R N 0.959 121.221 120.500 -0.396 0.000 2.458 113 R HA 0.175 4.514 4.340 -0.001 0.000 0.303 113 R C 1.072 177.075 176.300 -0.496 0.000 1.013 113 R CA 1.127 56.815 56.100 -0.686 0.000 1.026 113 R CB 0.138 30.289 30.300 -0.248 0.000 0.948 113 R HN 0.312 nan 8.270 nan 0.000 0.417 114 G N 3.682 112.151 108.800 -0.552 0.000 2.195 114 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.246 114 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.246 114 G C 0.677 175.424 174.900 -0.255 0.000 0.984 114 G CA 0.384 45.297 45.100 -0.312 0.000 0.633 114 G HN 0.649 nan 8.290 nan 0.000 0.525 115 K N -0.432 119.787 120.400 -0.301 0.000 2.352 115 K HA 0.316 4.635 4.320 -0.001 0.000 0.194 115 K C 0.806 177.313 176.600 -0.154 0.000 1.038 115 K CA 1.104 57.260 56.287 -0.220 0.000 1.023 115 K CB 0.708 33.050 32.500 -0.263 0.000 0.840 115 K HN 0.318 nan 8.250 nan 0.000 0.519 116 T N -0.785 113.668 114.554 -0.169 0.000 2.786 116 T HA 0.129 4.479 4.350 -0.001 0.000 0.316 116 T C -0.712 173.987 174.700 -0.002 0.000 1.503 116 T CA -0.581 61.488 62.100 -0.051 0.000 1.019 116 T CB 1.715 70.595 68.868 0.020 0.000 1.415 116 T HN -0.162 nan 8.240 nan 0.000 0.496 117 E N 0.999 121.251 120.200 0.088 0.000 2.415 117 E HA 0.231 4.581 4.350 -0.001 0.000 0.197 117 E C 0.222 176.974 176.600 0.254 0.000 1.007 117 E CA 0.499 57.002 56.400 0.171 0.000 0.890 117 E CB 0.477 30.226 29.700 0.082 0.000 0.891 117 E HN 0.436 nan 8.360 nan 0.000 0.496 118 R N 0.032 120.652 120.500 0.201 0.000 2.604 118 R HA 0.550 4.889 4.340 -0.001 0.000 0.281 118 R C -0.727 175.653 176.300 0.134 0.000 1.020 118 R CA -0.466 55.715 56.100 0.134 0.000 0.899 118 R CB 1.931 32.275 30.300 0.073 0.000 1.205 118 R HN -0.143 nan 8.270 nan 0.000 0.450 119 L N 2.502 123.782 121.223 0.094 0.000 2.346 119 L HA 0.674 5.014 4.340 -0.001 0.000 0.274 119 L C -0.087 176.892 176.870 0.181 0.000 1.007 119 L CA -0.946 53.961 54.840 0.111 0.000 0.818 119 L CB 1.923 44.008 42.059 0.043 0.000 1.284 119 L HN 0.444 nan 8.230 nan 0.000 0.424 120 R N 1.130 121.762 120.500 0.219 0.000 2.837 120 R HA 0.797 5.136 4.340 -0.001 0.000 0.271 120 R C -1.208 175.229 176.300 0.230 0.000 0.993 120 R CA -0.808 55.440 56.100 0.246 0.000 0.931 120 R CB 2.436 32.826 30.300 0.150 0.000 1.206 120 R HN 0.584 nan 8.270 nan 0.000 0.474 121 S N -0.172 115.652 115.700 0.207 0.000 2.537 121 S HA 0.644 5.113 4.470 -0.001 0.000 0.271 121 S C -1.813 172.877 174.600 0.150 0.000 1.148 121 S CA -0.587 57.686 58.200 0.120 0.000 0.868 121 S CB 1.816 64.996 63.200 -0.034 0.000 1.115 121 S HN 0.688 nan 8.310 nan 0.000 0.461 122 A N 2.656 125.569 122.820 0.156 0.000 2.276 122 A HA 0.785 5.104 4.320 -0.001 0.000 0.316 122 A C -0.972 176.638 177.584 0.044 0.000 1.229 122 A CA -0.467 51.684 52.037 0.190 0.000 0.851 122 A CB 0.708 19.911 19.000 0.338 0.000 1.165 122 A HN 0.824 nan 8.150 nan 0.000 0.513 123 V N 3.068 123.014 119.914 0.053 0.000 2.577 123 V HA 0.271 4.391 4.120 -0.001 0.000 0.303 123 V C -0.955 175.096 176.094 -0.072 0.000 1.042 123 V CA -0.714 61.539 62.300 -0.077 0.000 0.872 123 V CB 1.134 32.857 31.823 -0.167 0.000 0.998 123 V HN 0.778 nan 8.190 nan 0.000 0.423 124 Y N 2.396 122.551 120.300 -0.242 0.000 2.597 124 Y HA 0.026 4.576 4.550 -0.000 0.000 0.336 124 Y C 2.056 177.720 175.900 -0.393 0.000 1.216 124 Y CA 0.779 58.601 58.100 -0.463 0.000 1.463 124 Y CB 0.896 38.598 38.460 -1.263 0.000 1.303 124 Y HN 0.856 nan 8.280 nan 0.000 0.576 125 S N 2.625 118.330 115.700 0.008 0.000 2.442 125 S HA -0.186 4.284 4.470 -0.001 0.000 0.236 125 S C 1.374 176.055 174.600 0.136 0.000 1.007 125 S CA 1.160 59.426 58.200 0.111 0.000 0.965 125 S CB -0.598 62.707 63.200 0.175 0.000 0.773 125 S HN 0.918 nan 8.310 nan 0.000 0.504 126 W N 0.955 122.379 121.300 0.206 0.000 3.197 126 W HA 0.411 5.071 4.660 -0.000 0.000 0.274 126 W C 0.311 176.996 176.519 0.278 0.000 1.297 126 W CA -0.416 57.035 57.345 0.175 0.000 1.662 126 W CB -0.654 28.864 29.460 0.097 0.000 1.106 126 W HN 0.190 nan 8.180 nan 0.000 0.663 127 N N 2.854 121.603 118.700 0.082 0.000 3.124 127 N HA -0.008 4.731 4.740 -0.001 0.000 0.284 127 N C 0.973 176.618 175.510 0.225 0.000 1.209 127 N CA 0.263 53.492 53.050 0.298 0.000 1.149 127 N CB 0.304 38.740 38.487 -0.084 0.000 1.434 127 N HN -0.004 nan 8.380 nan 0.000 0.529 128 E N 2.195 122.518 120.200 0.204 0.000 2.058 128 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 128 E C -0.996 175.552 176.600 -0.086 0.000 0.997 128 E CA 1.516 57.919 56.400 0.005 0.000 0.801 128 E CB -0.427 29.231 29.700 -0.070 0.000 0.746 128 E HN 0.437 nan 8.360 nan 0.000 0.450 129 P HA -0.125 nan 4.420 nan 0.000 0.216 129 P C 1.405 178.668 177.300 -0.062 0.000 1.153 129 P CA 1.702 64.706 63.100 -0.161 0.000 0.848 129 P CB -0.117 31.412 31.700 -0.287 0.000 0.787 130 S N -1.225 114.490 115.700 0.026 0.000 2.383 130 S HA -0.084 4.386 4.470 -0.001 0.000 0.227 130 S C 1.807 176.259 174.600 -0.246 0.000 1.026 130 S CA 0.914 59.075 58.200 -0.065 0.000 0.981 130 S CB -1.009 62.190 63.200 -0.001 0.000 0.818 130 S HN -0.040 nan 8.310 nan 0.000 0.472 131 L N 0.941 122.020 121.223 -0.241 0.000 2.046 131 L HA -0.044 4.296 4.340 -0.001 0.000 0.208 131 L C 2.963 179.614 176.870 -0.366 0.000 1.077 131 L CA 0.994 55.580 54.840 -0.425 0.000 0.747 131 L CB -0.446 41.508 42.059 -0.175 0.000 0.896 131 L HN 0.195 nan 8.230 nan 0.000 0.432 132 R N -0.113 120.274 120.500 -0.187 0.000 2.096 132 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 132 R C 2.131 178.384 176.300 -0.079 0.000 1.127 132 R CA 1.175 57.214 56.100 -0.102 0.000 0.968 132 R CB -1.003 29.244 30.300 -0.087 0.000 0.861 132 R HN 0.260 nan 8.270 nan 0.000 0.440 133 L N 1.064 122.205 121.223 -0.137 0.000 2.005 133 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 133 L C 2.314 179.090 176.870 -0.156 0.000 1.072 133 L CA 1.582 56.350 54.840 -0.119 0.000 0.744 133 L CB -0.698 41.285 42.059 -0.126 0.000 0.895 133 L HN 0.030 nan 8.230 nan 0.000 0.433 134 V N -2.616 117.090 119.914 -0.346 0.000 2.407 134 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 134 V C 2.628 178.668 176.094 -0.089 0.000 1.055 134 V CA 2.098 64.119 62.300 -0.464 0.000 1.049 134 V CB -1.491 29.736 31.823 -0.992 0.000 0.662 134 V HN 0.703 nan 8.190 nan 0.000 0.455 135 H N 1.231 120.166 119.070 -0.225 0.000 2.293 135 H HA -0.154 4.401 4.556 -0.000 0.000 0.300 135 H C 2.550 177.952 175.328 0.124 0.000 1.082 135 H CA 2.402 58.493 56.048 0.072 0.000 1.308 135 H CB -0.075 29.722 29.762 0.057 0.000 1.375 135 H HN 0.380 nan 8.280 nan 0.000 0.495 136 R N 0.456 121.028 120.500 0.120 0.000 2.127 136 R HA -0.096 4.244 4.340 -0.001 0.000 0.238 136 R C 2.389 178.722 176.300 0.055 0.000 1.134 136 R CA 1.205 57.352 56.100 0.078 0.000 0.975 136 R CB -0.123 30.220 30.300 0.071 0.000 0.865 136 R HN 0.354 nan 8.270 nan 0.000 0.447 137 L N -0.848 120.440 121.223 0.108 0.000 2.554 137 L HA 0.132 4.472 4.340 -0.001 0.000 0.226 137 L C 1.119 178.150 176.870 0.269 0.000 1.137 137 L CA 0.654 55.606 54.840 0.186 0.000 0.863 137 L CB 0.334 42.530 42.059 0.228 0.000 0.985 137 L HN 0.596 nan 8.230 nan 0.000 0.451 138 G N -0.778 108.139 108.800 0.195 0.000 2.134 138 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.209 138 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.209 138 G C 0.033 174.980 174.900 0.078 0.000 0.993 138 G CA -0.636 44.512 45.100 0.079 0.000 0.669 138 G HN 0.093 nan 8.290 nan 0.000 0.519 139 F N 2.414 122.442 119.950 0.130 0.000 2.410 139 F HA 0.607 5.134 4.527 -0.000 0.000 0.334 139 F C 1.340 177.327 175.800 0.312 0.000 1.134 139 F CA 0.101 58.192 58.000 0.151 0.000 1.227 139 F CB 0.714 39.889 39.000 0.291 0.000 1.194 139 F HN 0.352 nan 8.300 nan 0.000 0.571 140 H N 0.238 119.582 119.070 0.457 0.000 2.717 140 H HA 0.295 4.850 4.556 -0.001 0.000 0.366 140 H C -1.089 174.053 175.328 -0.310 0.000 1.132 140 H CA -1.185 54.935 56.048 0.120 0.000 1.180 140 H CB 1.110 30.870 29.762 -0.003 0.000 1.678 140 H HN 0.606 nan 8.280 nan 0.000 0.537 141 Q N 1.786 120.991 119.800 -0.991 0.000 2.274 141 Q HA 0.137 4.477 4.340 -0.001 0.000 0.280 141 Q C 0.683 176.422 176.000 -0.436 0.000 1.047 141 Q CA 0.019 55.115 55.803 -1.179 0.000 0.907 141 Q CB 0.882 28.871 28.738 -1.249 0.000 1.171 141 Q HN 0.646 nan 8.270 nan 0.000 0.381 142 V N -0.144 119.570 119.914 -0.333 0.000 3.572 142 V HA 0.424 4.544 4.120 -0.001 0.000 0.260 142 V C -0.024 175.962 176.094 -0.181 0.000 1.324 142 V CA 0.199 62.405 62.300 -0.157 0.000 1.068 142 V CB 0.906 32.692 31.823 -0.062 0.000 0.837 142 V HN 0.668 nan 8.190 nan 0.000 0.450 143 E N 0.232 120.270 120.200 -0.269 0.000 2.437 143 E HA 0.609 4.959 4.350 -0.001 0.000 0.280 143 E C -1.318 175.207 176.600 -0.124 0.000 1.044 143 E CA -0.383 55.882 56.400 -0.226 0.000 0.826 143 E CB 2.119 31.596 29.700 -0.372 0.000 1.358 143 E HN 0.517 nan 8.360 nan 0.000 0.459 144 E N 1.348 121.513 120.200 -0.059 0.000 2.335 144 E HA 0.388 4.737 4.350 -0.001 0.000 0.280 144 E C -1.693 174.942 176.600 0.058 0.000 0.918 144 E CA -0.567 55.881 56.400 0.080 0.000 0.765 144 E CB 0.879 30.596 29.700 0.029 0.000 1.218 144 E HN 0.440 nan 8.360 nan 0.000 0.425 145 Y N 3.401 123.788 120.300 0.146 0.000 2.686 145 Y HA 0.343 4.892 4.550 -0.001 0.000 0.331 145 Y C -2.308 173.707 175.900 0.192 0.000 0.996 145 Y CA -2.416 55.806 58.100 0.203 0.000 1.293 145 Y CB 1.324 39.965 38.460 0.302 0.000 1.092 145 Y HN 0.392 nan 8.280 nan 0.000 0.524 146 P HA 0.015 nan 4.420 nan 0.000 0.265 146 P C -0.255 177.039 177.300 -0.010 0.000 1.187 146 P CA 0.590 63.739 63.100 0.081 0.000 0.766 146 P CB 0.885 32.635 31.700 0.083 0.000 0.820 147 I N 3.505 123.918 120.570 -0.262 0.000 2.354 147 I HA 0.293 4.462 4.170 -0.001 0.000 0.292 147 I C -0.458 175.315 176.117 -0.574 0.000 0.989 147 I CA -0.623 60.475 61.300 -0.336 0.000 1.188 147 I CB 0.846 38.713 38.000 -0.221 0.000 1.342 147 I HN 0.279 nan 8.210 nan 0.000 0.457 148 Y N 3.607 123.861 120.300 -0.076 0.000 2.326 148 Y HA 0.413 4.963 4.550 -0.001 0.000 0.331 148 Y C 0.128 175.970 175.900 -0.096 0.000 0.962 148 Y CA -0.827 57.214 58.100 -0.098 0.000 1.167 148 Y CB 1.880 40.383 38.460 0.071 0.000 1.148 148 Y HN 0.371 nan 8.280 nan 0.000 0.463 149 T N 4.613 119.027 114.554 -0.232 0.000 2.794 149 T HA 0.633 4.983 4.350 -0.001 0.000 0.280 149 T C -0.901 173.539 174.700 -0.434 0.000 0.987 149 T CA -0.556 61.445 62.100 -0.165 0.000 0.993 149 T CB 0.468 69.264 68.868 -0.119 0.000 0.939 149 T HN 0.252 nan 8.240 nan 0.000 0.449 150 F N 1.596 121.587 119.950 0.069 0.000 2.577 150 F HA 0.403 4.930 4.527 -0.001 0.000 0.318 150 F C 0.331 176.154 175.800 0.039 0.000 1.065 150 F CA -1.160 56.874 58.000 0.057 0.000 0.929 150 F CB 1.911 40.979 39.000 0.114 0.000 1.237 150 F HN 0.410 nan 8.300 nan 0.000 0.468 151 Q N 1.471 121.395 119.800 0.208 0.000 2.466 151 Q HA 0.494 4.833 4.340 -0.001 0.000 0.242 151 Q C -0.101 175.976 176.000 0.129 0.000 1.046 151 Q CA -0.757 55.120 55.803 0.122 0.000 0.841 151 Q CB 1.182 29.960 28.738 0.067 0.000 1.193 151 Q HN 0.811 nan 8.270 nan 0.000 0.508 152 G N 1.385 110.252 108.800 0.111 0.000 2.354 152 G HA2 0.347 4.306 3.960 -0.001 0.000 0.266 152 G HA3 0.347 4.306 3.960 -0.001 0.000 0.266 152 G C 0.519 175.440 174.900 0.035 0.000 1.242 152 G CA -0.064 45.077 45.100 0.069 0.000 0.923 152 G HN 0.723 nan 8.290 nan 0.000 0.476 153 G N 1.379 110.194 108.800 0.026 0.000 2.727 153 G HA2 0.426 4.386 3.960 -0.001 0.000 0.203 153 G HA3 0.426 4.386 3.960 -0.001 0.000 0.203 153 G C 1.198 176.097 174.900 -0.001 0.000 1.117 153 G CA 1.063 46.171 45.100 0.013 0.000 0.817 153 G HN 1.008 nan 8.290 nan 0.000 0.553 160 L N 1.870 123.028 121.223 -0.110 0.000 2.294 160 L HA 0.661 5.001 4.340 -0.001 0.000 0.283 160 L C -0.706 175.994 176.870 -0.284 0.000 1.015 160 L CA -0.027 54.640 54.840 -0.287 0.000 0.831 160 L CB 0.830 42.581 42.059 -0.514 0.000 1.217 160 L HN 0.127 nan 8.230 nan 0.000 0.420 161 K N 5.867 126.155 120.400 -0.187 0.000 2.375 161 K HA 0.619 4.939 4.320 -0.001 0.000 0.249 161 K C -2.703 173.951 176.600 0.090 0.000 0.942 161 K CA -1.686 54.597 56.287 -0.007 0.000 0.806 161 K CB 2.323 34.839 32.500 0.027 0.000 1.227 161 K HN 0.353 nan 8.250 nan 0.000 0.430 162 P HA 0.176 nan 4.420 nan 0.000 0.275 162 P C -0.593 176.807 177.300 0.166 0.000 1.228 162 P CA -0.418 62.850 63.100 0.281 0.000 0.786 162 P CB 0.817 32.647 31.700 0.216 0.000 0.927 163 V N 3.266 123.276 119.914 0.160 0.000 2.487 163 V HA 0.284 4.403 4.120 -0.001 0.000 0.298 163 V C 0.394 176.571 176.094 0.138 0.000 1.028 163 V CA -0.347 62.028 62.300 0.124 0.000 0.860 163 V CB 1.229 33.121 31.823 0.115 0.000 0.991 163 V HN 0.559 nan 8.190 nan 0.000 0.427 164 N N 3.991 122.778 118.700 0.145 0.000 2.990 164 N HA 0.271 5.011 4.740 -0.001 0.000 0.288 164 N C -0.168 175.473 175.510 0.218 0.000 1.624 164 N CA -0.163 53.024 53.050 0.228 0.000 0.961 164 N CB 0.474 39.009 38.487 0.080 0.000 1.259 164 N HN 0.665 nan 8.380 nan 0.000 0.489 165 E N -0.081 120.237 120.200 0.197 0.000 2.469 165 E HA 0.535 4.885 4.350 -0.001 0.000 0.246 165 E C 0.367 177.052 176.600 0.141 0.000 0.969 165 E CA -0.661 55.823 56.400 0.140 0.000 0.881 165 E CB 0.426 30.184 29.700 0.098 0.000 1.320 165 E HN 0.358 nan 8.360 nan 0.000 0.421 166 R N 0.517 121.091 120.500 0.124 0.000 2.410 166 R HA 0.209 4.548 4.340 -0.001 0.000 0.288 166 R C -0.679 175.726 176.300 0.175 0.000 1.051 166 R CA -0.412 55.774 56.100 0.143 0.000 1.021 166 R CB -0.202 30.168 30.300 0.116 0.000 1.032 166 R HN 0.507 nan 8.270 nan 0.000 0.481 167 Y N 2.131 122.468 120.300 0.062 0.000 2.425 167 Y HA 0.484 5.033 4.550 -0.001 0.000 0.347 167 Y C 0.893 176.876 175.900 0.139 0.000 0.976 167 Y CA -0.864 57.310 58.100 0.124 0.000 1.190 167 Y CB 1.197 39.797 38.460 0.233 0.000 1.136 167 Y HN 0.722 nan 8.280 nan 0.000 0.517 168 A N 4.562 127.273 122.820 -0.182 0.000 2.308 168 A HA 0.342 4.662 4.320 -0.001 0.000 0.217 168 A C 1.313 178.637 177.584 -0.433 0.000 1.216 168 A CA 0.374 52.276 52.037 -0.225 0.000 0.864 168 A CB -0.682 18.277 19.000 -0.067 0.000 0.902 168 A HN 0.872 nan 8.150 nan 0.000 0.499 169 G N -1.085 107.127 108.800 -0.979 0.000 2.653 169 G HA2 0.346 4.306 3.960 -0.001 0.000 0.265 169 G HA3 0.346 4.306 3.960 -0.001 0.000 0.265 169 G C 0.594 175.133 174.900 -0.602 0.000 1.237 169 G CA -0.521 44.114 45.100 -0.776 0.000 0.946 169 G HN 0.203 nan 8.290 nan 0.000 0.522 170 R N -1.175 119.201 120.500 -0.207 0.000 2.437 170 R HA 0.093 4.433 4.340 -0.001 0.000 0.257 170 R C -0.520 175.587 176.300 -0.322 0.000 0.927 170 R CA -0.293 55.651 56.100 -0.260 0.000 1.078 170 R CB 0.511 30.602 30.300 -0.349 0.000 1.161 170 R HN 0.519 nan 8.270 nan 0.000 0.529 171 W N 0.288 121.662 121.300 0.124 0.000 2.381 171 W HA 0.275 4.934 4.660 -0.001 0.000 0.329 171 W C 1.254 177.654 176.519 -0.198 0.000 1.157 171 W CA -0.508 56.795 57.345 -0.069 0.000 1.240 171 W CB 0.881 30.245 29.460 -0.160 0.000 1.199 171 W HN -0.264 nan 8.180 nan 0.000 0.579 172 R N 0.973 121.359 120.500 -0.191 0.000 2.487 172 R HA 0.298 4.637 4.340 -0.001 0.000 0.272 172 R C -1.000 174.892 176.300 -0.679 0.000 0.928 172 R CA -0.017 55.892 56.100 -0.318 0.000 1.077 172 R CB -0.020 30.235 30.300 -0.074 0.000 1.265 172 R HN 0.348 nan 8.270 nan 0.000 0.537 173 c N 0.749 118.842 118.600 -0.846 0.000 2.455 173 c HA 0.733 5.303 4.570 -0.001 0.000 0.320 173 c C -0.969 172.344 174.090 -1.294 0.000 1.226 173 c CA -0.933 54.839 56.329 -0.928 0.000 1.569 173 c CB 0.500 42.648 42.510 -0.603 0.000 2.200 173 c HN 0.216 nan 8.230 nan 0.000 0.491 174 F N 0.473 119.929 119.950 -0.823 0.000 2.613 174 F HA 0.539 5.065 4.527 -0.001 0.000 0.310 174 F C -0.512 174.941 175.800 -0.578 0.000 1.085 174 F CA -0.952 56.686 58.000 -0.603 0.000 0.945 174 F CB 0.767 39.408 39.000 -0.599 0.000 1.298 174 F HN 0.317 nan 8.300 nan 0.000 0.455 175 F N 3.278 123.158 119.950 -0.117 0.000 2.421 175 F HA 0.565 5.092 4.527 -0.000 0.000 0.358 175 F C -0.150 175.280 175.800 -0.617 0.000 1.115 175 F CA -0.964 56.800 58.000 -0.394 0.000 1.160 175 F CB 0.421 39.032 39.000 -0.648 0.000 1.123 175 F HN 0.144 nan 8.300 nan 0.000 0.508 176 I N 3.883 124.148 120.570 -0.508 0.000 2.499 176 I HA 0.155 4.324 4.170 -0.001 0.000 0.288 176 I C -0.356 174.996 176.117 -1.276 0.000 1.048 176 I CA -0.964 59.692 61.300 -1.073 0.000 1.062 176 I CB 1.771 39.248 38.000 -0.870 0.000 1.238 176 I HN 0.406 nan 8.210 nan 0.000 0.426 177 D N 5.967 125.156 120.400 -2.018 0.000 2.704 177 D HA -0.273 4.367 4.640 -0.001 0.000 0.232 177 D C -0.122 175.923 176.300 -0.426 0.000 1.183 177 D CA 1.211 54.655 54.000 -0.926 0.000 0.647 177 D CB -0.609 39.947 40.800 -0.407 0.000 1.013 177 D HN 0.655 nan 8.370 nan 0.000 0.415 178 W N -2.124 118.659 121.300 -0.861 0.000 3.520 178 W HA -0.291 4.368 4.660 -0.001 0.000 0.305 178 W C 0.437 176.937 176.519 -0.031 0.000 1.150 178 W CA 0.826 57.814 57.345 -0.596 0.000 0.656 178 W CB -1.882 27.196 29.460 -0.637 0.000 2.198 178 W HN 0.274 nan 8.180 nan 0.000 1.417 179 K N 0.030 120.492 120.400 0.102 0.000 2.376 179 K HA 0.470 4.790 4.320 -0.001 0.000 0.257 179 K C -0.470 176.106 176.600 -0.041 0.000 0.939 179 K CA -1.066 55.278 56.287 0.095 0.000 0.809 179 K CB 2.082 34.595 32.500 0.022 0.000 1.121 179 K HN -0.105 nan 8.250 nan 0.000 0.425 183 S N 0.333 116.103 115.700 0.116 0.000 2.605 183 S HA 0.380 4.849 4.470 -0.001 0.000 0.279 183 S C 0.101 174.795 174.600 0.155 0.000 1.166 183 S CA -0.321 57.962 58.200 0.139 0.000 0.975 183 S CB 0.896 64.197 63.200 0.169 0.000 1.111 183 S HN 0.745 nan 8.310 nan 0.000 0.465 184 D N 2.223 122.684 120.400 0.102 0.000 2.158 184 D HA -0.063 4.577 4.640 -0.001 0.000 0.197 184 D C 0.382 176.755 176.300 0.123 0.000 0.995 184 D CA 1.567 55.620 54.000 0.089 0.000 0.846 184 D CB 0.062 40.898 40.800 0.060 0.000 0.941 184 D HN 0.656 nan 8.370 nan 0.000 0.456 185 D N -0.966 119.515 120.400 0.134 0.000 2.472 185 D HA 0.161 4.801 4.640 -0.001 0.000 0.234 185 D C -2.148 174.271 176.300 0.199 0.000 1.088 185 D CA -2.335 51.756 54.000 0.153 0.000 0.882 185 D CB 1.579 42.446 40.800 0.112 0.000 1.037 185 D HN -0.148 nan 8.370 nan 0.000 0.520 186 P HA 0.021 nan 4.420 nan 0.000 0.236 186 P C 0.875 178.320 177.300 0.241 0.000 1.172 186 P CA 0.920 64.206 63.100 0.309 0.000 0.759 186 P CB 0.033 32.026 31.700 0.488 0.000 0.843 187 D N -0.247 120.285 120.400 0.220 0.000 2.178 187 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 187 D C 1.696 178.090 176.300 0.156 0.000 0.974 187 D CA 0.905 55.026 54.000 0.201 0.000 0.841 187 D CB -0.945 39.946 40.800 0.151 0.000 0.953 187 D HN 0.086 nan 8.370 nan 0.000 0.478 188 I N 0.983 121.632 120.570 0.133 0.000 2.110 188 I HA -0.058 4.112 4.170 -0.001 0.000 0.236 188 I C 3.333 179.516 176.117 0.111 0.000 1.068 188 I CA 1.642 63.000 61.300 0.096 0.000 1.333 188 I CB -0.598 37.454 38.000 0.087 0.000 1.054 188 I HN 0.362 nan 8.210 nan 0.000 0.402 189 I N 0.162 120.819 120.570 0.145 0.000 2.181 189 I HA -0.390 3.779 4.170 -0.001 0.000 0.247 189 I C 2.816 179.066 176.117 0.221 0.000 1.081 189 I CA 2.931 64.339 61.300 0.181 0.000 1.340 189 I CB -1.774 36.299 38.000 0.121 0.000 1.036 189 I HN 0.491 nan 8.210 nan 0.000 0.417 190 H N 1.301 120.398 119.070 0.044 0.000 2.293 190 H HA -0.038 4.518 4.556 -0.001 0.000 0.300 190 H C 2.306 177.634 175.328 -0.000 0.000 1.082 190 H CA 2.890 58.927 56.048 -0.018 0.000 1.308 190 H CB -0.623 29.109 29.762 -0.050 0.000 1.375 190 H HN 0.599 nan 8.280 nan 0.000 0.495 191 E N 0.914 121.066 120.200 -0.081 0.000 2.472 191 E HA -0.093 4.256 4.350 -0.001 0.000 0.200 191 E C 1.997 178.526 176.600 -0.119 0.000 1.046 191 E CA 1.084 57.379 56.400 -0.176 0.000 0.871 191 E CB -0.534 29.103 29.700 -0.105 0.000 0.806 191 E HN 0.816 nan 8.360 nan 0.000 0.533 192 E N -1.804 118.351 120.200 -0.075 0.000 2.216 192 E HA 0.049 4.398 4.350 -0.001 0.000 0.192 192 E C 0.097 176.480 176.600 -0.361 0.000 0.973 192 E CA 0.250 56.523 56.400 -0.211 0.000 0.851 192 E CB 0.254 29.823 29.700 -0.219 0.000 0.804 192 E HN 0.678 nan 8.360 nan 0.000 0.477 193 Y N 0.178 120.487 120.300 0.015 0.000 2.699 193 Y HA 0.154 4.704 4.550 -0.001 0.000 0.282 193 Y C 1.538 177.437 175.900 -0.002 0.000 1.058 193 Y CA -0.109 58.017 58.100 0.042 0.000 1.194 193 Y CB 0.654 39.185 38.460 0.118 0.000 1.193 193 Y HN 0.055 nan 8.280 nan 0.000 0.562 194 S N -0.632 115.091 115.700 0.038 0.000 2.383 194 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 194 S C 1.534 176.130 174.600 -0.006 0.000 1.030 194 S CA 1.657 59.836 58.200 -0.036 0.000 1.002 194 S CB -0.138 62.971 63.200 -0.152 0.000 0.829 194 S HN 0.438 nan 8.310 nan 0.000 0.467 195 N N 2.281 120.973 118.700 -0.014 0.000 2.521 195 N HA 0.127 4.866 4.740 -0.001 0.000 0.188 195 N C 0.005 175.426 175.510 -0.149 0.000 1.146 195 N CA 0.467 53.509 53.050 -0.014 0.000 0.893 195 N CB -0.312 38.179 38.487 0.006 0.000 0.975 195 N HN 0.593 nan 8.380 nan 0.000 0.451 196 N N -0.645 117.866 118.700 -0.314 0.000 2.238 196 N HA 0.281 5.021 4.740 -0.001 0.000 0.235 196 N C -0.991 173.980 175.510 -0.898 0.000 1.209 196 N CA -0.019 52.431 53.050 -1.000 0.000 0.879 196 N CB 1.140 39.148 38.487 -0.798 0.000 1.136 196 N HN -0.011 nan 8.380 nan 0.000 0.517 197 L N 0.683 121.736 121.223 -0.282 0.000 2.362 197 L HA 0.597 4.937 4.340 -0.001 0.000 0.271 197 L C -0.745 176.172 176.870 0.078 0.000 1.002 197 L CA -0.726 54.053 54.840 -0.102 0.000 0.818 197 L CB 2.488 44.498 42.059 -0.082 0.000 1.298 197 L HN -0.062 nan 8.230 nan 0.000 0.420 198 I N 3.552 124.150 120.570 0.046 0.000 2.405 198 I HA 0.389 4.558 4.170 -0.001 0.000 0.280 198 I C -0.999 175.041 176.117 -0.129 0.000 1.027 198 I CA -0.517 60.822 61.300 0.066 0.000 1.161 198 I CB 1.572 39.673 38.000 0.168 0.000 1.300 198 I HN 0.169 nan 8.210 nan 0.000 0.463 199 V N 4.871 124.673 119.914 -0.185 0.000 2.483 199 V HA 0.555 4.675 4.120 -0.001 0.000 0.297 199 V C -1.003 175.046 176.094 -0.074 0.000 1.027 199 V CA -0.383 61.723 62.300 -0.324 0.000 0.855 199 V CB 2.156 33.474 31.823 -0.842 0.000 0.995 199 V HN 0.638 nan 8.190 nan 0.000 0.424 200 D N 3.077 123.502 120.400 0.040 0.000 2.301 200 D HA 0.491 5.131 4.640 -0.001 0.000 0.203 200 D C 0.413 176.803 176.300 0.149 0.000 1.300 200 D CA 1.075 55.135 54.000 0.100 0.000 0.899 200 D CB 1.295 42.154 40.800 0.098 0.000 1.597 200 D HN 0.903 nan 8.370 nan 0.000 0.538 201 G N 2.757 111.649 108.800 0.154 0.000 2.595 201 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.297 201 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.297 201 G C 1.009 176.028 174.900 0.197 0.000 1.181 201 G CA 0.537 45.718 45.100 0.134 0.000 0.963 201 G HN 0.689 nan 8.290 nan 0.000 0.541 202 S N 1.163 116.985 115.700 0.203 0.000 2.535 202 S HA 0.325 4.794 4.470 -0.001 0.000 0.214 202 S C 0.826 175.660 174.600 0.390 0.000 0.980 202 S CA 1.078 59.454 58.200 0.293 0.000 0.907 202 S CB 0.287 63.603 63.200 0.194 0.000 0.790 202 S HN 0.798 nan 8.310 nan 0.000 0.510 203 T N 2.178 116.903 114.554 0.285 0.000 2.794 203 T HA 0.383 4.733 4.350 -0.001 0.000 0.296 203 T C -0.812 174.010 174.700 0.203 0.000 0.949 203 T CA 0.135 62.348 62.100 0.189 0.000 1.101 203 T CB 0.092 69.029 68.868 0.114 0.000 0.905 203 T HN 0.261 nan 8.240 nan 0.000 0.516 204 F N 3.934 123.872 119.950 -0.020 0.000 3.034 204 F HA 0.477 5.003 4.527 -0.001 0.000 0.371 204 F C -1.258 174.493 175.800 -0.082 0.000 1.233 204 F CA -0.794 57.124 58.000 -0.135 0.000 1.134 204 F CB 0.910 39.714 39.000 -0.327 0.000 1.495 204 F HN 0.269 nan 8.300 nan 0.000 0.563 205 V N 5.544 125.512 119.914 0.089 0.000 2.487 205 V HA 0.283 4.402 4.120 -0.001 0.000 0.298 205 V C -1.091 175.116 176.094 0.187 0.000 1.028 205 V CA -0.935 61.449 62.300 0.141 0.000 0.860 205 V CB 1.738 33.528 31.823 -0.055 0.000 0.991 205 V HN 0.559 nan 8.190 nan 0.000 0.427 206 Y N 6.809 127.206 120.300 0.162 0.000 2.328 206 Y HA 0.722 5.272 4.550 -0.001 0.000 0.337 206 Y C -0.602 175.386 175.900 0.148 0.000 1.008 206 Y CA -1.165 56.952 58.100 0.030 0.000 1.129 206 Y CB 1.220 39.623 38.460 -0.094 0.000 1.185 206 Y HN 0.626 nan 8.280 nan 0.000 0.476 207 F N 3.284 122.825 119.950 -0.682 0.000 2.561 207 F HA 0.661 5.188 4.527 -0.000 0.000 0.321 207 F C -1.562 173.936 175.800 -0.503 0.000 1.065 207 F CA -1.227 56.537 58.000 -0.394 0.000 0.934 207 F CB 1.737 40.619 39.000 -0.198 0.000 1.215 207 F HN 0.347 nan 8.300 nan 0.000 0.471 208 D N 3.270 123.727 120.400 0.095 0.000 2.386 208 D HA 0.366 5.006 4.640 -0.001 0.000 0.247 208 D C -1.065 175.448 176.300 0.355 0.000 1.336 208 D CA -0.161 53.961 54.000 0.203 0.000 0.976 208 D CB 1.203 42.220 40.800 0.362 0.000 1.257 208 D HN 0.652 nan 8.370 nan 0.000 0.570 209 I N 4.553 125.299 120.570 0.294 0.000 2.441 209 I HA 0.243 4.413 4.170 -0.001 0.000 0.287 209 I C -0.098 176.149 176.117 0.217 0.000 1.049 209 I CA -0.553 60.850 61.300 0.171 0.000 1.381 209 I CB 0.391 38.470 38.000 0.131 0.000 1.409 209 I HN 0.353 nan 8.210 nan 0.000 0.523 210 Y N 3.398 123.769 120.300 0.117 0.000 2.705 210 Y HA 0.518 5.068 4.550 -0.001 0.000 0.332 210 Y C -0.547 175.395 175.900 0.070 0.000 1.157 210 Y CA -1.520 56.640 58.100 0.100 0.000 1.091 210 Y CB 0.494 39.030 38.460 0.126 0.000 1.301 210 Y HN 0.284 nan 8.280 nan 0.000 0.488 211 E N 1.115 121.469 120.200 0.256 0.000 2.081 211 E HA 0.345 4.694 4.350 -0.001 0.000 0.270 211 E C 0.568 177.248 176.600 0.134 0.000 1.180 211 E CA 1.003 57.481 56.400 0.130 0.000 0.926 211 E CB 0.312 30.085 29.700 0.122 0.000 1.035 211 E HN 1.017 nan 8.360 nan 0.000 0.418 212 G N 2.207 110.984 108.800 -0.039 0.000 2.201 212 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.212 212 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.212 212 G C 0.505 175.282 174.900 -0.206 0.000 0.994 212 G CA -0.087 44.996 45.100 -0.028 0.000 0.644 212 G HN 0.945 nan 8.290 nan 0.000 0.508 213 G N -0.997 107.388 108.800 -0.692 0.000 2.348 213 G HA2 0.630 4.590 3.960 -0.001 0.000 0.296 213 G HA3 0.630 4.590 3.960 -0.001 0.000 0.296 213 G C -1.866 172.404 174.900 -1.049 0.000 1.258 213 G CA -0.112 44.528 45.100 -0.766 0.000 0.868 213 G HN 0.978 nan 8.290 nan 0.000 0.488 214 I N 0.564 120.861 120.570 -0.455 0.000 2.680 214 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 214 I C -1.774 174.427 176.117 0.139 0.000 1.244 214 I CA -0.841 60.398 61.300 -0.101 0.000 1.042 214 I CB 2.667 40.603 38.000 -0.108 0.000 1.277 214 I HN 0.235 nan 8.210 nan 0.000 0.423 215 D N 6.433 127.036 120.400 0.339 0.000 2.192 215 D HA 0.680 5.320 4.640 -0.001 0.000 0.246 215 D C -0.920 175.497 176.300 0.194 0.000 1.042 215 D CA -0.242 53.936 54.000 0.297 0.000 0.847 215 D CB 2.535 43.641 40.800 0.509 0.000 1.186 215 D HN 0.155 nan 8.370 nan 0.000 0.461 216 L N 1.967 123.211 121.223 0.036 0.000 2.381 216 L HA 0.412 4.751 4.340 -0.001 0.000 0.274 216 L C -0.764 176.201 176.870 0.159 0.000 0.988 216 L CA -0.629 54.292 54.840 0.135 0.000 0.824 216 L CB 1.274 43.352 42.059 0.032 0.000 1.263 216 L HN 0.180 nan 8.230 nan 0.000 0.410 217 F N 2.874 122.938 119.950 0.190 0.000 2.334 217 F HA 0.422 4.949 4.527 -0.000 0.000 0.367 217 F C 0.173 176.133 175.800 0.268 0.000 1.115 217 F CA -0.794 57.319 58.000 0.189 0.000 1.116 217 F CB 1.396 40.368 39.000 -0.046 0.000 1.230 217 F HN 0.055 nan 8.300 nan 0.000 0.484 218 V N 5.081 125.250 119.914 0.426 0.000 2.322 218 V HA 0.118 4.237 4.120 -0.001 0.000 0.258 218 V C 0.837 177.105 176.094 0.289 0.000 1.074 218 V CA -0.340 62.114 62.300 0.257 0.000 0.909 218 V CB 0.288 32.205 31.823 0.156 0.000 1.090 218 V HN 0.699 nan 8.190 nan 0.000 0.486 219 N N 2.682 121.552 118.700 0.285 0.000 2.376 219 N HA 0.029 4.769 4.740 -0.001 0.000 0.177 219 N C 0.224 175.706 175.510 -0.047 0.000 1.024 219 N CA 0.668 53.816 53.050 0.164 0.000 0.893 219 N CB 0.413 39.013 38.487 0.187 0.000 0.980 219 N HN 0.682 nan 8.380 nan 0.000 0.439 220 D N -1.179 119.284 120.400 0.105 0.000 2.706 220 D HA 0.288 4.928 4.640 -0.001 0.000 0.227 220 D C -1.702 174.701 176.300 0.170 0.000 1.233 220 D CA -0.198 53.921 54.000 0.198 0.000 0.768 220 D CB 1.601 42.696 40.800 0.491 0.000 1.490 220 D HN -0.117 nan 8.370 nan 0.000 0.458 221 S N 0.609 116.411 115.700 0.170 0.000 2.556 221 S HA 0.514 4.984 4.470 -0.001 0.000 0.280 221 S C -0.107 174.576 174.600 0.139 0.000 1.141 221 S CA 0.447 58.720 58.200 0.121 0.000 0.883 221 S CB 0.912 64.132 63.200 0.034 0.000 1.103 221 S HN 0.442 nan 8.310 nan 0.000 0.453 222 D N 1.163 121.643 120.400 0.133 0.000 2.323 222 D HA 0.173 4.813 4.640 -0.001 0.000 0.209 222 D C 0.292 176.648 176.300 0.093 0.000 0.973 222 D CA 0.843 54.909 54.000 0.111 0.000 0.874 222 D CB -0.048 40.811 40.800 0.099 0.000 0.930 222 D HN 0.530 nan 8.370 nan 0.000 0.521 223 D N -1.919 118.543 120.400 0.103 0.000 2.527 223 D HA 0.482 5.122 4.640 -0.001 0.000 0.242 223 D C 1.084 177.451 176.300 0.112 0.000 1.285 223 D CA 0.237 54.292 54.000 0.090 0.000 0.886 223 D CB 0.468 41.318 40.800 0.082 0.000 1.402 223 D HN 0.083 nan 8.370 nan 0.000 0.528 224 A N 1.184 124.054 122.820 0.084 0.000 1.933 224 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 224 A C 2.126 179.747 177.584 0.061 0.000 1.175 224 A CA 1.608 53.695 52.037 0.083 0.000 0.628 224 A CB -0.186 18.829 19.000 0.025 0.000 0.814 224 A HN 0.449 nan 8.150 nan 0.000 0.444 225 S N 0.153 115.866 115.700 0.021 0.000 2.365 225 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 225 S C 2.285 176.881 174.600 -0.005 0.000 1.039 225 S CA 1.691 59.886 58.200 -0.008 0.000 1.033 225 S CB -0.340 62.844 63.200 -0.027 0.000 0.887 225 S HN 0.639 nan 8.310 nan 0.000 0.447 226 S N 0.585 116.303 115.700 0.030 0.000 2.383 226 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 226 S C 1.491 176.101 174.600 0.016 0.000 1.026 226 S CA 0.734 58.941 58.200 0.012 0.000 0.981 226 S CB -0.362 62.859 63.200 0.035 0.000 0.818 226 S HN 0.548 nan 8.310 nan 0.000 0.472 227 F N 2.047 121.994 119.950 -0.004 0.000 2.134 227 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 227 F C 1.812 177.634 175.800 0.035 0.000 1.097 227 F CA 1.258 59.315 58.000 0.095 0.000 1.264 227 F CB -0.226 38.858 39.000 0.139 0.000 1.001 227 F HN 0.122 nan 8.300 nan 0.000 0.479 228 I N 0.022 120.528 120.570 -0.107 0.000 2.252 228 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 228 I C 2.325 178.155 176.117 -0.478 0.000 1.102 228 I CA 1.517 62.457 61.300 -0.600 0.000 1.385 228 I CB -0.444 37.099 38.000 -0.762 0.000 1.064 228 I HN 0.127 nan 8.210 nan 0.000 0.414 229 E N 1.645 121.672 120.200 -0.288 0.000 2.153 229 E HA -0.281 4.068 4.350 -0.001 0.000 0.194 229 E C 2.053 178.498 176.600 -0.258 0.000 0.988 229 E CA 1.587 57.847 56.400 -0.233 0.000 0.811 229 E CB -0.136 29.490 29.700 -0.124 0.000 0.746 229 E HN 0.323 nan 8.360 nan 0.000 0.466 230 K N -1.266 118.942 120.400 -0.320 0.000 2.062 230 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 230 K C 1.272 177.558 176.600 -0.525 0.000 1.051 230 K CA 1.339 57.343 56.287 -0.471 0.000 0.941 230 K CB -0.183 31.883 32.500 -0.724 0.000 0.719 230 K HN 0.209 nan 8.250 nan 0.000 0.440 231 Y N 0.660 120.786 120.300 -0.290 0.000 2.478 231 Y HA 0.137 4.687 4.550 -0.000 0.000 0.261 231 Y C 1.853 177.728 175.900 -0.042 0.000 1.127 231 Y CA 0.204 58.192 58.100 -0.185 0.000 1.288 231 Y CB 0.240 38.554 38.460 -0.243 0.000 1.084 231 Y HN 0.123 nan 8.280 nan 0.000 0.530 232 R N -0.478 120.034 120.500 0.021 0.000 2.241 232 R HA -0.008 4.332 4.340 -0.001 0.000 0.224 232 R C 0.673 176.953 176.300 -0.034 0.000 1.101 232 R CA 0.836 56.882 56.100 -0.089 0.000 0.995 232 R CB -0.436 29.411 30.300 -0.754 0.000 0.870 232 R HN -0.016 nan 8.270 nan 0.000 0.463 236 G N 1.436 110.222 108.800 -0.024 0.000 2.545 236 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 236 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 236 G C -0.909 173.992 174.900 0.001 0.000 1.314 236 G CA -0.443 44.641 45.100 -0.025 0.000 0.906 236 G HN 0.720 nan 8.290 nan 0.000 0.563 237 R N 0.287 120.792 120.500 0.008 0.000 2.248 237 R HA 0.439 4.779 4.340 -0.001 0.000 0.328 237 R C -0.177 176.154 176.300 0.052 0.000 1.067 237 R CA -0.504 55.635 56.100 0.064 0.000 0.924 237 R CB -0.117 30.261 30.300 0.130 0.000 1.013 237 R HN 0.381 nan 8.270 nan 0.000 0.454 238 I N 4.652 125.271 120.570 0.080 0.000 2.355 238 I HA 0.240 4.409 4.170 -0.001 0.000 0.288 238 I C -0.277 175.884 176.117 0.073 0.000 0.999 238 I CA -0.443 60.873 61.300 0.026 0.000 1.163 238 I CB 1.444 39.464 38.000 0.034 0.000 1.316 238 I HN 0.558 nan 8.210 nan 0.000 0.454 239 T N 6.660 121.173 114.554 -0.070 0.000 2.841 239 T HA 0.592 4.942 4.350 -0.001 0.000 0.285 239 T C -0.519 174.022 174.700 -0.265 0.000 0.991 239 T CA -0.342 61.720 62.100 -0.065 0.000 0.966 239 T CB 0.928 69.772 68.868 -0.041 0.000 0.962 239 T HN 0.074 nan 8.240 nan 0.000 0.438 240 F N 2.248 122.225 119.950 0.044 0.000 2.427 240 F HA 0.492 5.019 4.527 -0.001 0.000 0.346 240 F C -0.357 175.395 175.800 -0.080 0.000 1.120 240 F CA -1.103 56.945 58.000 0.080 0.000 1.033 240 F CB 0.987 40.127 39.000 0.233 0.000 1.126 240 F HN 0.514 nan 8.300 nan 0.000 0.462 241 Y N 2.672 122.972 120.300 0.000 0.000 2.417 241 Y HA 0.555 5.104 4.550 -0.000 0.000 0.336 241 Y C -0.375 175.710 175.900 0.308 0.000 0.961 241 Y CA -0.988 57.082 58.100 -0.050 0.000 1.215 241 Y CB 1.170 39.125 38.460 -0.841 0.000 1.120 241 Y HN 0.224 nan 8.280 nan 0.000 0.499 242 V N 4.417 124.644 119.914 0.522 0.000 2.417 242 V HA 0.390 4.509 4.120 -0.001 0.000 0.291 242 V C 0.179 176.306 176.094 0.055 0.000 1.024 242 V CA -1.373 61.137 62.300 0.350 0.000 0.861 242 V CB 1.538 33.532 31.823 0.284 0.000 0.985 242 V HN 0.681 nan 8.190 nan 0.000 0.436 243 R N 2.650 122.973 120.500 -0.294 0.000 2.538 243 R HA -0.006 4.334 4.340 -0.001 0.000 0.282 243 R C 1.445 177.530 176.300 -0.357 0.000 1.009 243 R CA -0.164 55.453 56.100 -0.806 0.000 1.063 243 R CB 0.379 30.183 30.300 -0.826 0.000 0.945 243 R HN 0.708 nan 8.270 nan 0.000 0.414 244 K N 4.435 124.640 120.400 -0.325 0.000 2.077 244 K HA -0.248 4.071 4.320 -0.001 0.000 0.213 244 K C 1.597 178.175 176.600 -0.036 0.000 1.051 244 K CA 2.457 58.683 56.287 -0.102 0.000 0.929 244 K CB -0.411 32.040 32.500 -0.083 0.000 0.715 244 K HN 0.719 nan 8.250 nan 0.000 0.451 245 A N 0.027 122.816 122.820 -0.051 0.000 2.019 245 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 245 A C 2.148 179.767 177.584 0.060 0.000 1.164 245 A CA 1.505 53.575 52.037 0.055 0.000 0.644 245 A CB -0.441 18.673 19.000 0.190 0.000 0.805 245 A HN 0.336 nan 8.150 nan 0.000 0.449 246 L N -1.536 119.696 121.223 0.016 0.000 2.249 246 L HA 0.021 4.361 4.340 -0.001 0.000 0.207 246 L C 2.886 179.781 176.870 0.043 0.000 1.090 246 L CA 0.761 55.622 54.840 0.036 0.000 0.802 246 L CB -0.487 41.580 42.059 0.013 0.000 0.947 246 L HN 0.385 nan 8.230 nan 0.000 0.453 247 A N 0.336 123.194 122.820 0.062 0.000 2.067 247 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 247 A C 1.852 179.513 177.584 0.129 0.000 1.158 247 A CA 1.256 53.378 52.037 0.141 0.000 0.661 247 A CB -0.435 18.714 19.000 0.248 0.000 0.801 247 A HN 0.395 nan 8.150 nan 0.000 0.452 248 N N 0.234 118.986 118.700 0.086 0.000 2.381 248 N HA -0.067 4.673 4.740 -0.001 0.000 0.182 248 N C 1.458 176.999 175.510 0.053 0.000 1.025 248 N CA 1.236 54.329 53.050 0.071 0.000 0.888 248 N CB -0.287 38.235 38.487 0.058 0.000 0.965 248 N HN 0.480 nan 8.380 nan 0.000 0.438 249 G N -0.532 108.294 108.800 0.042 0.000 3.233 249 G HA2 0.270 4.229 3.960 -0.001 0.000 0.234 249 G HA3 0.270 4.229 3.960 -0.001 0.000 0.234 249 G C 0.223 175.118 174.900 -0.008 0.000 1.137 249 G CA -0.250 44.862 45.100 0.019 0.000 0.763 249 G HN 0.088 nan 8.290 nan 0.000 0.549 250 L N 0.883 122.105 121.223 -0.001 0.000 2.343 250 L HA 0.319 4.659 4.340 -0.001 0.000 0.275 250 L C -0.817 175.982 176.870 -0.118 0.000 1.056 250 L CA -1.927 52.878 54.840 -0.058 0.000 0.804 250 L CB 2.061 44.111 42.059 -0.016 0.000 1.203 250 L HN -0.079 nan 8.230 nan 0.000 0.440 251 P HA -0.110 nan 4.420 nan 0.000 0.217 251 P C -0.321 176.823 177.300 -0.259 0.000 1.151 251 P CA 1.085 63.969 63.100 -0.360 0.000 0.828 251 P CB 0.010 31.390 31.700 -0.533 0.000 0.788 252 Y N -0.130 120.243 120.300 0.121 0.000 2.359 252 Y HA 0.285 4.835 4.550 -0.001 0.000 0.330 252 Y C 0.846 176.882 175.900 0.227 0.000 1.143 252 Y CA -1.199 57.007 58.100 0.176 0.000 1.318 252 Y CB 0.117 38.735 38.460 0.264 0.000 1.234 252 Y HN -0.370 nan 8.280 nan 0.000 0.522 253 V N 5.673 125.756 119.914 0.281 0.000 2.333 253 V HA 0.270 4.389 4.120 -0.001 0.000 0.274 253 V C -1.704 174.452 176.094 0.104 0.000 1.028 253 V CA -1.754 60.657 62.300 0.185 0.000 0.851 253 V CB 0.569 32.456 31.823 0.106 0.000 1.000 253 V HN 0.697 nan 8.190 nan 0.000 0.456 254 P HA 0.314 nan 4.420 nan 0.000 0.274 254 P C 0.347 177.602 177.300 -0.074 0.000 1.231 254 P CA -0.398 62.590 63.100 -0.187 0.000 0.790 254 P CB 1.796 33.194 31.700 -0.502 0.000 0.951 255 A N 1.555 124.332 122.820 -0.072 0.000 2.081 255 A HA 0.194 4.514 4.320 -0.001 0.000 0.214 255 A C 1.038 178.646 177.584 0.040 0.000 1.158 255 A CA 1.154 53.183 52.037 -0.013 0.000 0.724 255 A CB -0.458 18.525 19.000 -0.029 0.000 0.826 255 A HN 0.778 nan 8.150 nan 0.000 0.463 256 S N -1.593 114.124 115.700 0.029 0.000 2.656 256 S HA 0.678 5.148 4.470 -0.001 0.000 0.273 256 S C -0.591 174.075 174.600 0.111 0.000 1.168 256 S CA 0.205 58.488 58.200 0.138 0.000 0.817 256 S CB 1.298 64.679 63.200 0.302 0.000 1.146 256 S HN 1.203 nan 8.310 nan 0.000 0.475 257 S N 0.174 115.994 115.700 0.200 0.000 2.588 257 S HA 0.737 5.207 4.470 -0.001 0.000 0.275 257 S C -1.573 173.215 174.600 0.313 0.000 1.130 257 S CA -0.844 57.489 58.200 0.223 0.000 0.855 257 S CB 1.331 64.636 63.200 0.176 0.000 1.116 257 S HN 1.186 nan 8.310 nan 0.000 0.472 258 L N 3.091 124.527 121.223 0.355 0.000 2.255 258 L HA 0.599 4.939 4.340 -0.001 0.000 0.289 258 L C 0.284 177.344 176.870 0.316 0.000 1.046 258 L CA 0.313 55.332 54.840 0.298 0.000 0.816 258 L CB 0.940 43.165 42.059 0.276 0.000 1.197 258 L HN 1.025 nan 8.230 nan 0.000 0.427 259 T N 2.128 116.834 114.554 0.253 0.000 2.902 259 T HA 0.717 5.066 4.350 -0.001 0.000 0.283 259 T C -0.348 174.503 174.700 0.252 0.000 1.009 259 T CA -0.767 61.480 62.100 0.246 0.000 1.051 259 T CB 1.520 70.577 68.868 0.315 0.000 0.999 259 T HN 0.272 nan 8.240 nan 0.000 0.474 260 V N 2.721 122.670 119.914 0.057 0.000 2.384 260 V HA 0.468 4.587 4.120 -0.001 0.000 0.287 260 V C -0.975 175.046 176.094 -0.123 0.000 1.020 260 V CA -0.988 61.280 62.300 -0.052 0.000 0.850 260 V CB 0.668 32.192 31.823 -0.498 0.000 0.987 260 V HN 0.923 nan 8.190 nan 0.000 0.436 261 W N 2.352 123.635 121.300 -0.028 0.000 2.551 261 W HA 0.704 5.363 4.660 -0.001 0.000 0.330 261 W C 0.164 176.781 176.519 0.163 0.000 1.063 261 W CA -0.494 56.888 57.345 0.063 0.000 1.222 261 W CB 1.317 30.802 29.460 0.043 0.000 1.349 261 W HN 0.540 nan 8.180 nan 0.000 0.536 262 E N 2.033 122.380 120.200 0.245 0.000 2.272 262 E HA 0.297 4.646 4.350 -0.001 0.000 0.269 262 E C -2.052 174.326 176.600 -0.371 0.000 0.877 262 E CA -0.983 55.436 56.400 0.032 0.000 0.755 262 E CB 1.928 31.588 29.700 -0.067 0.000 1.192 262 E HN 0.467 nan 8.360 nan 0.000 0.422 263 Y N 3.872 123.780 120.300 -0.653 0.000 2.352 263 Y HA 0.475 5.024 4.550 -0.001 0.000 0.339 263 Y C -1.042 174.536 175.900 -0.537 0.000 0.992 263 Y CA -0.797 56.730 58.100 -0.956 0.000 1.100 263 Y CB 0.998 38.425 38.460 -1.721 0.000 1.192 263 Y HN 0.410 nan 8.280 nan 0.000 0.458 264 R N 5.596 125.624 120.500 -0.787 0.000 2.437 264 R HA 0.237 4.577 4.340 -0.001 0.000 0.310 264 R C -1.159 174.797 176.300 -0.573 0.000 0.955 264 R CA -0.802 55.043 56.100 -0.426 0.000 0.851 264 R CB 1.226 31.397 30.300 -0.215 0.000 1.161 264 R HN 0.736 nan 8.270 nan 0.000 0.446 265 Y N 0.000 120.240 120.300 -0.100 0.000 2.660 265 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 265 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 265 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 265 Y HN 0.000 nan 8.280 nan 0.000 0.758