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 3cwn_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDKLTSLRQY TTVVADTGDI AAMKLYQPQD ATTNPSLILN AAQIPEYRKL DATA SEQUENCE IDDAVAWAKQ QSNDRAQQIV DATDKLAVNI GLEILKLVPG RISTEVDARL DATA SEQUENCE SYDTEASIAK AKRLIKLYND AGISNDRILI KLASTWQGIR AAEQLEKEGI DATA SEQUENCE NCNLTLLFSF AQARACAEAG VFLISPYVGR ILDWYKANTD KKEYAPAEDP DATA SEQUENCE GVVSVSEIYQ YYKEHGYETV VMGASFRNIG EILELAGCDR LTIAPTLLKE DATA SEQUENCE LAESEGAIER KLSYTGEVKA RPARITESEF LWQHNQDPMA VDKLAEGIRK DATA SEQUENCE FAIDQEKLEK MIGDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 3 D N 0.905 121.305 120.400 -0.001 0.000 2.268 3 D HA 0.381 5.021 4.640 0.000 0.000 0.249 3 D C 0.626 176.923 176.300 -0.004 0.000 1.008 3 D CA -0.771 53.230 54.000 0.002 0.000 0.939 3 D CB 2.099 42.904 40.800 0.009 0.000 1.170 3 D HN 0.031 nan 8.370 nan 0.000 0.468 4 K N -0.257 120.141 120.400 -0.004 0.000 2.288 4 K HA -0.059 4.261 4.320 0.000 0.000 0.201 4 K C 1.762 178.350 176.600 -0.020 0.000 1.048 4 K CA 0.175 56.457 56.287 -0.009 0.000 0.956 4 K CB -0.054 32.439 32.500 -0.012 0.000 0.746 4 K HN 0.231 nan 8.250 nan 0.000 0.461 5 L N 1.286 122.497 121.223 -0.019 0.000 2.027 5 L HA -0.135 4.205 4.340 0.000 0.000 0.206 5 L C 1.960 178.813 176.870 -0.028 0.000 1.074 5 L CA 1.971 56.796 54.840 -0.026 0.000 0.745 5 L CB -0.843 41.214 42.059 -0.003 0.000 0.898 5 L HN 0.040 nan 8.230 nan 0.000 0.433 6 T N -1.345 113.197 114.554 -0.021 0.000 2.720 6 T HA -0.203 4.147 4.350 0.000 0.000 0.268 6 T C 2.093 176.745 174.700 -0.080 0.000 1.037 6 T CA 1.660 63.736 62.100 -0.040 0.000 1.144 6 T CB -0.417 68.434 68.868 -0.028 0.000 0.864 6 T HN 0.424 nan 8.240 nan 0.000 0.444 7 S N 0.665 116.324 115.700 -0.068 0.000 2.368 7 S HA -0.058 4.412 4.470 0.000 0.000 0.225 7 S C 1.975 176.478 174.600 -0.163 0.000 1.030 7 S CA 0.806 58.946 58.200 -0.100 0.000 0.999 7 S CB -0.474 62.718 63.200 -0.013 0.000 0.844 7 S HN 0.329 nan 8.310 nan 0.000 0.459 8 L N 2.068 123.258 121.223 -0.055 0.000 2.079 8 L HA 0.013 4.353 4.340 0.000 0.000 0.210 8 L C 2.243 179.064 176.870 -0.081 0.000 1.081 8 L CA 1.785 56.624 54.840 -0.001 0.000 0.752 8 L CB -0.593 41.460 42.059 -0.011 0.000 0.896 8 L HN 0.218 nan 8.230 nan 0.000 0.433 9 R N -0.950 119.483 120.500 -0.111 0.000 2.241 9 R HA -0.133 4.207 4.340 0.000 0.000 0.224 9 R C 2.115 178.312 176.300 -0.171 0.000 1.101 9 R CA 1.054 57.094 56.100 -0.100 0.000 0.995 9 R CB -0.253 30.007 30.300 -0.067 0.000 0.870 9 R HN 0.606 nan 8.270 nan 0.000 0.463 10 Q N -0.900 118.680 119.800 -0.366 0.000 2.170 10 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 10 Q C 0.720 176.485 176.000 -0.391 0.000 0.976 10 Q CA 1.405 56.906 55.803 -0.504 0.000 0.858 10 Q CB 0.141 28.332 28.738 -0.912 0.000 0.907 10 Q HN 0.475 nan 8.270 nan 0.000 0.433 11 Y N -1.533 118.766 120.300 -0.001 0.000 2.483 11 Y HA 0.287 4.837 4.550 0.000 0.000 0.258 11 Y C 0.489 176.394 175.900 0.009 0.000 1.083 11 Y CA 0.013 58.114 58.100 0.002 0.000 1.283 11 Y CB 0.911 39.364 38.460 -0.013 0.000 1.178 11 Y HN -0.232 nan 8.280 nan 0.000 0.515 12 T N 0.107 114.733 114.554 0.121 0.000 2.952 12 T HA 0.309 4.659 4.350 0.000 0.000 0.305 12 T C -0.462 174.263 174.700 0.042 0.000 1.064 12 T CA -0.717 61.433 62.100 0.084 0.000 1.008 12 T CB 1.862 70.772 68.868 0.070 0.000 1.078 12 T HN -0.216 nan 8.240 nan 0.000 0.459 13 T N 2.886 117.469 114.554 0.048 0.000 2.752 13 T HA 0.312 4.662 4.350 0.000 0.000 0.295 13 T C 0.337 175.054 174.700 0.029 0.000 0.923 13 T CA -0.257 61.865 62.100 0.037 0.000 1.112 13 T CB 0.142 69.040 68.868 0.050 0.000 0.884 13 T HN 0.316 nan 8.240 nan 0.000 0.525 14 V N 5.408 125.330 119.914 0.014 0.000 2.461 14 V HA 0.337 4.457 4.120 0.000 0.000 0.275 14 V C 0.254 176.357 176.094 0.014 0.000 1.047 14 V CA -0.472 61.828 62.300 0.001 0.000 0.955 14 V CB 1.343 33.154 31.823 -0.020 0.000 0.988 14 V HN 0.626 nan 8.190 nan 0.000 0.471 15 V N 3.891 123.814 119.914 0.016 0.000 2.680 15 V HA 0.754 4.874 4.120 0.000 0.000 0.309 15 V C 0.286 176.390 176.094 0.017 0.000 1.052 15 V CA -0.734 61.583 62.300 0.027 0.000 0.908 15 V CB 1.964 33.811 31.823 0.041 0.000 1.001 15 V HN 0.959 nan 8.190 nan 0.000 0.431 16 A N 2.096 124.932 122.820 0.026 0.000 2.274 16 A HA 0.582 4.902 4.320 0.000 0.000 0.309 16 A C -0.321 177.282 177.584 0.032 0.000 1.226 16 A CA -0.273 51.777 52.037 0.023 0.000 0.853 16 A CB 0.405 19.439 19.000 0.056 0.000 1.146 16 A HN 0.791 nan 8.150 nan 0.000 0.518 17 D N 1.840 122.255 120.400 0.025 0.000 2.518 17 D HA 0.481 5.121 4.640 0.000 0.000 0.230 17 D C -0.280 176.042 176.300 0.037 0.000 1.138 17 D CA 0.667 54.686 54.000 0.032 0.000 0.964 17 D CB 0.224 41.043 40.800 0.031 0.000 1.011 17 D HN 0.535 nan 8.370 nan 0.000 0.517 18 T N -0.104 114.477 114.554 0.045 0.000 2.907 18 T HA 0.461 4.811 4.350 0.000 0.000 0.344 18 T C 0.649 175.387 174.700 0.064 0.000 1.675 18 T CA -0.296 61.835 62.100 0.051 0.000 1.076 18 T CB 0.756 69.656 68.868 0.054 0.000 1.483 18 T HN 0.057 nan 8.240 nan 0.000 0.487 19 G N 1.113 109.953 108.800 0.067 0.000 3.042 19 G HA2 0.195 4.155 3.960 0.000 0.000 0.212 19 G HA3 0.195 4.155 3.960 0.000 0.000 0.212 19 G C 0.119 175.119 174.900 0.167 0.000 1.166 19 G CA -0.008 45.161 45.100 0.114 0.000 0.767 19 G HN 0.662 nan 8.290 nan 0.000 0.546 20 D N 1.166 121.621 120.400 0.093 0.000 2.339 20 D HA 0.127 4.767 4.640 0.000 0.000 0.241 20 D C 2.046 178.433 176.300 0.144 0.000 1.183 20 D CA -0.759 53.288 54.000 0.078 0.000 0.859 20 D CB 0.684 41.484 40.800 0.000 0.000 1.067 20 D HN 0.244 nan 8.370 nan 0.000 0.484 21 I N 1.744 122.451 120.570 0.229 0.000 2.454 21 I HA -0.142 4.028 4.170 0.000 0.000 0.254 21 I C 1.822 177.998 176.117 0.098 0.000 1.156 21 I CA 0.870 62.261 61.300 0.152 0.000 1.433 21 I CB -0.264 37.821 38.000 0.141 0.000 1.082 21 I HN 0.277 nan 8.210 nan 0.000 0.432 22 A N 1.725 124.597 122.820 0.087 0.000 1.940 22 A HA -0.072 4.248 4.320 0.000 0.000 0.219 22 A C 2.589 180.192 177.584 0.032 0.000 1.176 22 A CA 2.017 54.079 52.037 0.042 0.000 0.631 22 A CB -0.923 18.093 19.000 0.028 0.000 0.814 22 A HN 0.612 nan 8.150 nan 0.000 0.446 23 A N -0.926 121.947 122.820 0.087 0.000 1.969 23 A HA -0.070 4.250 4.320 0.000 0.000 0.218 23 A C 2.118 179.803 177.584 0.167 0.000 1.169 23 A CA 1.822 53.965 52.037 0.176 0.000 0.635 23 A CB -0.430 18.706 19.000 0.227 0.000 0.810 23 A HN 0.444 nan 8.150 nan 0.000 0.445 24 M N -0.003 119.662 119.600 0.108 0.000 2.132 24 M HA -0.087 4.394 4.480 0.000 0.000 0.263 24 M C 1.828 178.153 176.300 0.041 0.000 1.065 24 M CA 1.514 56.865 55.300 0.086 0.000 1.122 24 M CB -1.304 31.337 32.600 0.067 0.000 1.365 24 M HN 0.385 nan 8.290 nan 0.000 0.411 25 K N 0.006 120.412 120.400 0.010 0.000 2.057 25 K HA -0.121 4.199 4.320 0.000 0.000 0.206 25 K C 2.054 178.603 176.600 -0.085 0.000 1.050 25 K CA 0.910 57.181 56.287 -0.026 0.000 0.935 25 K CB -0.316 32.170 32.500 -0.024 0.000 0.715 25 K HN 0.091 nan 8.250 nan 0.000 0.439 26 L N -0.167 120.953 121.223 -0.172 0.000 2.044 26 L HA -0.119 4.221 4.340 0.000 0.000 0.205 26 L C 1.574 178.167 176.870 -0.462 0.000 1.075 26 L CA 1.791 56.391 54.840 -0.400 0.000 0.747 26 L CB -0.226 41.431 42.059 -0.670 0.000 0.903 26 L HN 0.126 nan 8.230 nan 0.000 0.435 27 Y N -0.641 119.661 120.300 0.003 0.000 2.478 27 Y HA 0.243 4.793 4.550 0.000 0.000 0.261 27 Y C 0.762 176.661 175.900 -0.001 0.000 1.127 27 Y CA -0.407 57.693 58.100 -0.001 0.000 1.288 27 Y CB -0.358 38.102 38.460 -0.000 0.000 1.084 27 Y HN 0.219 nan 8.280 nan 0.000 0.530 28 Q N 0.885 120.743 119.800 0.097 0.000 2.443 28 Q HA -0.182 4.158 4.340 0.000 0.000 0.337 28 Q C -2.455 173.587 176.000 0.071 0.000 1.401 28 Q CA -0.144 55.696 55.803 0.062 0.000 0.943 28 Q CB -1.360 27.397 28.738 0.032 0.000 1.177 28 Q HN 0.318 nan 8.270 nan 0.000 0.394 29 P HA -0.041 nan 4.420 nan 0.000 0.276 29 P C 0.289 177.614 177.300 0.041 0.000 1.252 29 P CA -0.049 63.088 63.100 0.062 0.000 0.802 29 P CB 0.999 32.738 31.700 0.065 0.000 1.035 30 Q N 0.610 120.430 119.800 0.033 0.000 2.049 30 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 30 Q C 0.037 176.053 176.000 0.026 0.000 0.971 30 Q CA 1.790 57.609 55.803 0.028 0.000 0.833 30 Q CB -0.084 28.672 28.738 0.030 0.000 0.896 30 Q HN 0.437 nan 8.270 nan 0.000 0.434 31 D N -1.223 119.195 120.400 0.030 0.000 2.497 31 D HA 0.674 5.314 4.640 0.000 0.000 0.243 31 D C -1.255 175.062 176.300 0.029 0.000 1.039 31 D CA -0.254 53.761 54.000 0.025 0.000 1.052 31 D CB 1.620 42.441 40.800 0.034 0.000 1.344 31 D HN 0.223 nan 8.370 nan 0.000 0.553 32 A N -0.123 122.711 122.820 0.023 0.000 2.498 32 A HA 0.733 5.053 4.320 0.000 0.000 0.298 32 A C -0.605 176.994 177.584 0.025 0.000 1.075 32 A CA -0.645 51.410 52.037 0.031 0.000 0.714 32 A CB 1.577 20.600 19.000 0.037 0.000 1.299 32 A HN 0.494 nan 8.150 nan 0.000 0.407 33 T N -0.727 113.845 114.554 0.030 0.000 2.841 33 T HA 0.770 5.120 4.350 0.000 0.000 0.283 33 T C -0.022 174.693 174.700 0.025 0.000 1.000 33 T CA -0.023 62.092 62.100 0.025 0.000 0.977 33 T CB 1.337 70.221 68.868 0.028 0.000 0.979 33 T HN 1.387 nan 8.240 nan 0.000 0.446 34 T N 0.087 114.649 114.554 0.013 0.000 2.927 34 T HA 0.837 5.187 4.350 0.000 0.000 0.286 34 T C -0.640 174.030 174.700 -0.051 0.000 1.040 34 T CA -0.870 61.231 62.100 0.001 0.000 1.010 34 T CB 1.603 70.479 68.868 0.013 0.000 1.177 34 T HN 1.007 nan 8.240 nan 0.000 0.546 35 N N -1.300 117.338 118.700 -0.103 0.000 2.934 35 N HA 0.495 5.235 4.740 0.000 0.000 0.253 35 N C -2.852 172.477 175.510 -0.303 0.000 1.466 35 N CA -1.899 50.969 53.050 -0.304 0.000 0.858 35 N CB 0.693 38.947 38.487 -0.389 0.000 1.459 35 N HN 0.233 nan 8.380 nan 0.000 0.532 36 P HA -0.042 nan 4.420 nan 0.000 0.218 36 P C 0.704 177.986 177.300 -0.030 0.000 1.148 36 P CA 1.438 64.410 63.100 -0.214 0.000 0.822 36 P CB 0.160 31.735 31.700 -0.209 0.000 0.784 37 S N -0.678 115.063 115.700 0.067 0.000 2.368 37 S HA -0.061 4.409 4.470 0.000 0.000 0.224 37 S C 1.801 176.456 174.600 0.092 0.000 1.029 37 S CA 1.016 59.319 58.200 0.171 0.000 0.988 37 S CB -1.040 62.354 63.200 0.323 0.000 0.838 37 S HN 0.133 nan 8.310 nan 0.000 0.462 38 L N 1.014 122.273 121.223 0.061 0.000 2.141 38 L HA -0.052 4.288 4.340 0.000 0.000 0.209 38 L C 2.052 178.942 176.870 0.033 0.000 1.094 38 L CA 0.580 55.446 54.840 0.043 0.000 0.763 38 L CB -0.478 41.604 42.059 0.038 0.000 0.908 38 L HN 0.289 nan 8.230 nan 0.000 0.437 39 I N -0.339 120.242 120.570 0.020 0.000 2.252 39 I HA -0.262 3.908 4.170 0.000 0.000 0.245 39 I C 2.493 178.634 176.117 0.041 0.000 1.102 39 I CA 1.362 62.682 61.300 0.033 0.000 1.385 39 I CB -0.909 37.096 38.000 0.007 0.000 1.064 39 I HN 0.251 nan 8.210 nan 0.000 0.414 40 L N 1.581 122.827 121.223 0.037 0.000 2.046 40 L HA -0.181 4.160 4.340 0.000 0.000 0.208 40 L C 2.136 179.024 176.870 0.030 0.000 1.077 40 L CA 1.852 56.717 54.840 0.040 0.000 0.747 40 L CB -0.865 41.225 42.059 0.052 0.000 0.896 40 L HN 0.192 nan 8.230 nan 0.000 0.432 41 N N 0.400 119.116 118.700 0.026 0.000 2.084 41 N HA -0.142 4.598 4.740 0.000 0.000 0.190 41 N C 1.856 177.342 175.510 -0.040 0.000 1.030 41 N CA 1.707 54.758 53.050 0.002 0.000 0.849 41 N CB -0.694 37.799 38.487 0.009 0.000 1.012 41 N HN 0.520 nan 8.380 nan 0.000 0.423 42 A N 0.807 123.603 122.820 -0.039 0.000 1.972 42 A HA 0.072 4.393 4.320 0.000 0.000 0.219 42 A C 2.243 179.774 177.584 -0.088 0.000 1.169 42 A CA 1.699 53.657 52.037 -0.132 0.000 0.635 42 A CB -0.709 18.302 19.000 0.017 0.000 0.810 42 A HN 0.317 nan 8.150 nan 0.000 0.446 43 A N -1.018 121.823 122.820 0.034 0.000 2.121 43 A HA -0.095 4.225 4.320 0.000 0.000 0.218 43 A C 1.908 179.510 177.584 0.029 0.000 1.154 43 A CA 1.342 53.423 52.037 0.074 0.000 0.679 43 A CB -0.263 18.776 19.000 0.066 0.000 0.795 43 A HN 0.500 nan 8.150 nan 0.000 0.458 44 Q N -0.305 119.485 119.800 -0.016 0.000 2.389 44 Q HA 0.161 4.501 4.340 0.000 0.000 0.204 44 Q C 0.348 176.318 176.000 -0.050 0.000 0.944 44 Q CA 0.243 56.034 55.803 -0.021 0.000 0.908 44 Q CB -0.299 28.427 28.738 -0.021 0.000 1.002 44 Q HN 0.697 nan 8.270 nan 0.000 0.493 45 I N 3.707 124.201 120.570 -0.127 0.000 2.581 45 I HA -0.054 4.116 4.170 0.000 0.000 0.285 45 I C -1.300 174.793 176.117 -0.040 0.000 1.129 45 I CA -1.198 59.999 61.300 -0.171 0.000 1.397 45 I CB 0.547 38.255 38.000 -0.487 0.000 1.399 45 I HN -0.085 nan 8.210 nan 0.000 0.537 46 P HA -0.186 nan 4.420 nan 0.000 0.216 46 P C 1.004 178.349 177.300 0.076 0.000 1.150 46 P CA 1.267 64.387 63.100 0.032 0.000 0.843 46 P CB 0.204 31.916 31.700 0.020 0.000 0.787 47 E N -2.244 118.016 120.200 0.099 0.000 2.338 47 E HA -0.153 4.197 4.350 0.000 0.000 0.197 47 E C 1.048 177.818 176.600 0.284 0.000 1.007 47 E CA 0.791 57.288 56.400 0.162 0.000 0.849 47 E CB -0.669 29.129 29.700 0.165 0.000 0.774 47 E HN 0.378 nan 8.360 nan 0.000 0.506 48 Y N -0.390 119.913 120.300 0.005 0.000 2.466 48 Y HA 0.143 4.693 4.550 0.000 0.000 0.272 48 Y C 1.884 177.785 175.900 0.002 0.000 1.169 48 Y CA -0.215 57.886 58.100 0.002 0.000 1.285 48 Y CB 0.027 38.488 38.460 0.003 0.000 1.078 48 Y HN -0.093 nan 8.280 nan 0.000 0.523 49 R N 1.453 122.039 120.500 0.143 0.000 2.105 49 R HA -0.190 4.150 4.340 0.000 0.000 0.239 49 R C 2.055 178.383 176.300 0.047 0.000 1.135 49 R CA 1.795 57.944 56.100 0.081 0.000 0.967 49 R CB -0.287 30.049 30.300 0.060 0.000 0.861 49 R HN 0.232 nan 8.270 nan 0.000 0.442 50 K N -0.166 120.253 120.400 0.031 0.000 2.148 50 K HA -0.052 4.268 4.320 0.000 0.000 0.204 50 K C 1.848 178.436 176.600 -0.021 0.000 1.050 50 K CA 1.332 57.621 56.287 0.003 0.000 0.942 50 K CB -0.069 32.426 32.500 -0.008 0.000 0.724 50 K HN 0.239 nan 8.250 nan 0.000 0.446 51 L N 0.547 121.741 121.223 -0.048 0.000 2.093 51 L HA -0.146 4.194 4.340 0.000 0.000 0.208 51 L C 2.255 179.104 176.870 -0.034 0.000 1.085 51 L CA 0.944 55.735 54.840 -0.083 0.000 0.755 51 L CB -0.380 41.577 42.059 -0.170 0.000 0.904 51 L HN 0.207 nan 8.230 nan 0.000 0.435 52 I N -0.126 120.449 120.570 0.008 0.000 2.202 52 I HA -0.266 3.904 4.170 0.000 0.000 0.242 52 I C 2.126 178.259 176.117 0.027 0.000 1.091 52 I CA 1.175 62.490 61.300 0.025 0.000 1.368 52 I CB -0.412 37.615 38.000 0.044 0.000 1.058 52 I HN 0.235 nan 8.210 nan 0.000 0.410 53 D N 0.671 121.086 120.400 0.025 0.000 2.144 53 D HA -0.235 4.405 4.640 0.000 0.000 0.199 53 D C 1.724 178.045 176.300 0.035 0.000 0.984 53 D CA 1.605 55.622 54.000 0.029 0.000 0.834 53 D CB -0.413 40.401 40.800 0.024 0.000 0.955 53 D HN 0.401 nan 8.370 nan 0.000 0.465 54 D N 0.158 120.571 120.400 0.022 0.000 2.117 54 D HA -0.090 4.550 4.640 0.000 0.000 0.197 54 D C 1.965 178.309 176.300 0.073 0.000 0.987 54 D CA 1.541 55.561 54.000 0.033 0.000 0.829 54 D CB 0.051 40.844 40.800 -0.011 0.000 0.961 54 D HN 0.090 nan 8.370 nan 0.000 0.460 55 A N -0.151 122.694 122.820 0.041 0.000 1.902 55 A HA -0.105 4.215 4.320 0.000 0.000 0.217 55 A C 2.460 180.146 177.584 0.169 0.000 1.181 55 A CA 1.509 53.592 52.037 0.076 0.000 0.623 55 A CB -0.834 18.174 19.000 0.012 0.000 0.818 55 A HN 0.234 nan 8.150 nan 0.000 0.443 56 V N -0.205 119.773 119.914 0.107 0.000 2.307 56 V HA -0.223 3.897 4.120 0.000 0.000 0.245 56 V C 3.061 179.212 176.094 0.095 0.000 1.045 56 V CA 1.891 64.246 62.300 0.093 0.000 1.024 56 V CB -1.200 30.656 31.823 0.056 0.000 0.651 56 V HN 0.615 nan 8.190 nan 0.000 0.449 57 A N -0.965 121.913 122.820 0.096 0.000 1.902 57 A HA -0.292 4.028 4.320 0.000 0.000 0.217 57 A C 1.971 179.620 177.584 0.108 0.000 1.181 57 A CA 2.035 54.119 52.037 0.079 0.000 0.623 57 A CB -0.945 18.097 19.000 0.072 0.000 0.818 57 A HN 0.741 nan 8.150 nan 0.000 0.443 58 W N 0.642 121.928 121.300 -0.023 0.000 2.358 58 W HA -0.114 4.546 4.660 0.000 0.000 0.303 58 W C 2.429 178.934 176.519 -0.024 0.000 1.208 58 W CA 2.220 59.548 57.345 -0.027 0.000 1.274 58 W CB -0.197 29.241 29.460 -0.037 0.000 1.138 58 W HN 0.354 nan 8.180 nan 0.000 0.515 59 A N 0.564 123.468 122.820 0.140 0.000 1.908 59 A HA -0.239 4.081 4.320 0.000 0.000 0.218 59 A C 1.925 179.404 177.584 -0.176 0.000 1.181 59 A CA 2.060 54.061 52.037 -0.059 0.000 0.627 59 A CB -0.747 18.317 19.000 0.106 0.000 0.818 59 A HN 0.405 nan 8.150 nan 0.000 0.445 60 K N -0.585 119.757 120.400 -0.097 0.000 2.362 60 K HA -0.098 4.222 4.320 0.000 0.000 0.200 60 K C 2.029 178.544 176.600 -0.142 0.000 1.046 60 K CA 1.191 57.422 56.287 -0.094 0.000 0.952 60 K CB -0.098 32.376 32.500 -0.043 0.000 0.753 60 K HN 0.629 nan 8.250 nan 0.000 0.466 61 Q N 0.043 119.715 119.800 -0.214 0.000 2.311 61 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 61 Q C 1.732 177.547 176.000 -0.309 0.000 0.954 61 Q CA 0.699 56.357 55.803 -0.241 0.000 0.885 61 Q CB 0.329 28.906 28.738 -0.268 0.000 0.963 61 Q HN 0.231 nan 8.270 nan 0.000 0.471 62 Q N -0.257 119.286 119.800 -0.428 0.000 2.212 62 Q HA 0.064 4.404 4.340 0.000 0.000 0.199 62 Q C 0.942 176.803 176.000 -0.232 0.000 0.950 62 Q CA 0.754 56.310 55.803 -0.412 0.000 0.863 62 Q CB 0.739 29.113 28.738 -0.606 0.000 0.944 62 Q HN 0.260 nan 8.270 nan 0.000 0.465 63 S N -0.716 114.875 115.700 -0.182 0.000 2.611 63 S HA 0.381 4.851 4.470 0.000 0.000 0.268 63 S C -0.572 173.976 174.600 -0.086 0.000 1.156 63 S CA -0.883 57.249 58.200 -0.113 0.000 0.817 63 S CB 0.631 63.776 63.200 -0.092 0.000 1.122 63 S HN 0.059 nan 8.310 nan 0.000 0.466 64 N N 0.751 119.415 118.700 -0.061 0.000 2.238 64 N HA 0.209 4.949 4.740 0.000 0.000 0.222 64 N C -1.102 174.388 175.510 -0.033 0.000 1.133 64 N CA -0.025 52.998 53.050 -0.045 0.000 0.854 64 N CB 0.290 38.754 38.487 -0.038 0.000 1.041 64 N HN 0.764 nan 8.380 nan 0.000 0.510 65 D N 0.429 120.809 120.400 -0.033 0.000 2.256 65 D HA 0.180 4.820 4.640 0.000 0.000 0.240 65 D C 1.295 177.586 176.300 -0.015 0.000 1.062 65 D CA -0.590 53.397 54.000 -0.022 0.000 0.832 65 D CB 1.705 42.492 40.800 -0.021 0.000 1.135 65 D HN -0.127 nan 8.370 nan 0.000 0.484 66 R N 3.352 123.847 120.500 -0.008 0.000 2.080 66 R HA -0.205 4.135 4.340 0.000 0.000 0.236 66 R C 1.743 178.045 176.300 0.004 0.000 1.137 66 R CA 1.867 57.966 56.100 -0.001 0.000 0.943 66 R CB -0.279 30.022 30.300 0.002 0.000 0.846 66 R HN 0.562 nan 8.270 nan 0.000 0.431 67 A N 0.604 123.426 122.820 0.004 0.000 1.883 67 A HA -0.261 4.059 4.320 0.000 0.000 0.217 67 A C 2.125 179.716 177.584 0.011 0.000 1.186 67 A CA 1.712 53.755 52.037 0.009 0.000 0.624 67 A CB -0.703 18.302 19.000 0.009 0.000 0.822 67 A HN 0.611 nan 8.150 nan 0.000 0.444 68 Q N -0.845 118.957 119.800 0.003 0.000 2.119 68 Q HA -0.213 4.127 4.340 0.000 0.000 0.201 68 Q C 2.219 178.223 176.000 0.007 0.000 0.972 68 Q CA 1.523 57.327 55.803 0.002 0.000 0.847 68 Q CB -0.138 28.591 28.738 -0.015 0.000 0.903 68 Q HN 0.802 nan 8.270 nan 0.000 0.433 69 Q N 0.080 119.879 119.800 -0.001 0.000 2.124 69 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 69 Q C 2.070 178.092 176.000 0.037 0.000 0.977 69 Q CA 1.399 57.207 55.803 0.008 0.000 0.850 69 Q CB -0.056 28.681 28.738 -0.002 0.000 0.901 69 Q HN 0.460 nan 8.270 nan 0.000 0.429 70 I N -0.275 120.314 120.570 0.031 0.000 2.179 70 I HA -0.272 3.898 4.170 0.000 0.000 0.242 70 I C 2.162 178.308 176.117 0.048 0.000 1.088 70 I CA 0.894 62.216 61.300 0.038 0.000 1.357 70 I CB -0.232 37.786 38.000 0.030 0.000 1.051 70 I HN 0.044 nan 8.210 nan 0.000 0.409 71 V N 0.601 120.543 119.914 0.047 0.000 2.295 71 V HA -0.294 3.826 4.120 0.000 0.000 0.246 71 V C 2.082 178.228 176.094 0.087 0.000 1.049 71 V CA 1.994 64.327 62.300 0.054 0.000 1.024 71 V CB -0.653 31.197 31.823 0.046 0.000 0.648 71 V HN 0.389 nan 8.190 nan 0.000 0.447 72 D N 0.373 120.844 120.400 0.118 0.000 2.117 72 D HA -0.113 4.527 4.640 0.000 0.000 0.197 72 D C 2.212 178.683 176.300 0.285 0.000 0.987 72 D CA 1.712 55.862 54.000 0.251 0.000 0.829 72 D CB -0.321 40.595 40.800 0.193 0.000 0.961 72 D HN 0.432 nan 8.370 nan 0.000 0.460 73 A N 0.467 123.398 122.820 0.185 0.000 1.930 73 A HA -0.140 4.180 4.320 0.000 0.000 0.217 73 A C 2.345 179.972 177.584 0.071 0.000 1.175 73 A CA 2.463 54.588 52.037 0.147 0.000 0.627 73 A CB -0.960 18.102 19.000 0.103 0.000 0.815 73 A HN 0.392 nan 8.150 nan 0.000 0.443 74 T N -2.028 112.559 114.554 0.055 0.000 2.777 74 T HA -0.150 4.200 4.350 0.000 0.000 0.266 74 T C 1.397 176.094 174.700 -0.006 0.000 1.040 74 T CA 1.537 63.652 62.100 0.024 0.000 1.141 74 T CB -0.511 68.373 68.868 0.027 0.000 0.868 74 T HN 0.325 nan 8.240 nan 0.000 0.444 75 D N 1.368 121.768 120.400 -0.000 0.000 2.097 75 D HA -0.036 4.604 4.640 0.000 0.000 0.195 75 D C 2.130 178.338 176.300 -0.153 0.000 0.989 75 D CA 1.208 55.176 54.000 -0.053 0.000 0.827 75 D CB -0.331 40.459 40.800 -0.018 0.000 0.966 75 D HN 0.354 nan 8.370 nan 0.000 0.456 76 K N 0.529 120.823 120.400 -0.176 0.000 2.148 76 K HA -0.075 4.246 4.320 0.000 0.000 0.204 76 K C 1.877 178.321 176.600 -0.260 0.000 1.050 76 K CA 0.363 56.426 56.287 -0.373 0.000 0.942 76 K CB -0.479 31.734 32.500 -0.478 0.000 0.724 76 K HN 0.048 nan 8.250 nan 0.000 0.446 77 L N 0.299 121.444 121.223 -0.130 0.000 2.017 77 L HA -0.003 4.338 4.340 0.000 0.000 0.208 77 L C 2.047 178.857 176.870 -0.100 0.000 1.073 77 L CA 2.197 56.983 54.840 -0.090 0.000 0.745 77 L CB -1.109 40.935 42.059 -0.025 0.000 0.894 77 L HN 0.193 nan 8.230 nan 0.000 0.432 78 A N -1.119 121.643 122.820 -0.097 0.000 1.902 78 A HA -0.154 4.167 4.320 0.000 0.000 0.217 78 A C 2.266 179.772 177.584 -0.131 0.000 1.181 78 A CA 2.080 54.069 52.037 -0.081 0.000 0.623 78 A CB -1.118 17.841 19.000 -0.067 0.000 0.818 78 A HN 0.322 nan 8.150 nan 0.000 0.443 79 V N 0.815 120.564 119.914 -0.276 0.000 2.358 79 V HA -0.235 3.885 4.120 0.000 0.000 0.246 79 V C 2.280 178.165 176.094 -0.347 0.000 1.047 79 V CA 2.083 64.076 62.300 -0.512 0.000 1.035 79 V CB -0.996 30.350 31.823 -0.795 0.000 0.658 79 V HN 0.537 nan 8.190 nan 0.000 0.452 80 N N 0.269 118.801 118.700 -0.281 0.000 2.120 80 N HA -0.097 4.643 4.740 0.000 0.000 0.188 80 N C 1.724 177.138 175.510 -0.160 0.000 1.024 80 N CA 1.518 54.438 53.050 -0.217 0.000 0.852 80 N CB -0.359 38.007 38.487 -0.202 0.000 1.003 80 N HN 0.438 nan 8.380 nan 0.000 0.424 81 I N 0.375 120.871 120.570 -0.123 0.000 2.226 81 I HA -0.168 4.002 4.170 0.000 0.000 0.245 81 I C 2.386 178.495 176.117 -0.013 0.000 1.100 81 I CA 1.248 62.501 61.300 -0.078 0.000 1.374 81 I CB -0.637 37.379 38.000 0.027 0.000 1.057 81 I HN 0.151 nan 8.210 nan 0.000 0.413 82 G N 1.074 109.896 108.800 0.037 0.000 2.440 82 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 82 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 82 G C 1.707 176.688 174.900 0.134 0.000 1.154 82 G CA 0.631 45.818 45.100 0.145 0.000 0.767 82 G HN 0.277 nan 8.290 nan 0.000 0.552 83 L N 0.132 121.411 121.223 0.092 0.000 2.083 83 L HA -0.059 4.281 4.340 0.000 0.000 0.209 83 L C 2.954 179.822 176.870 -0.004 0.000 1.083 83 L CA 1.017 55.888 54.840 0.052 0.000 0.752 83 L CB -0.306 41.738 42.059 -0.026 0.000 0.899 83 L HN 0.142 nan 8.230 nan 0.000 0.433 84 E N 0.263 120.434 120.200 -0.047 0.000 2.106 84 E HA -0.167 4.183 4.350 0.000 0.000 0.192 84 E C 2.269 178.858 176.600 -0.018 0.000 0.984 84 E CA 1.229 57.591 56.400 -0.063 0.000 0.806 84 E CB -0.162 29.451 29.700 -0.145 0.000 0.750 84 E HN 0.539 nan 8.360 nan 0.000 0.458 85 I N 0.767 121.341 120.570 0.007 0.000 2.315 85 I HA -0.222 3.948 4.170 0.000 0.000 0.248 85 I C 2.316 178.442 176.117 0.016 0.000 1.117 85 I CA 0.640 61.956 61.300 0.027 0.000 1.404 85 I CB -0.184 37.843 38.000 0.045 0.000 1.071 85 I HN 0.021 nan 8.210 nan 0.000 0.419 86 L N 0.526 121.756 121.223 0.011 0.000 2.353 86 L HA -0.174 4.166 4.340 0.000 0.000 0.220 86 L C 2.146 179.013 176.870 -0.006 0.000 1.133 86 L CA 1.167 56.005 54.840 -0.004 0.000 0.798 86 L CB -0.426 41.628 42.059 -0.008 0.000 0.922 86 L HN 0.202 nan 8.230 nan 0.000 0.445 87 K N -0.179 120.219 120.400 -0.003 0.000 2.432 87 K HA 0.018 4.338 4.320 0.000 0.000 0.196 87 K C 1.353 177.952 176.600 -0.002 0.000 1.038 87 K CA 0.673 56.957 56.287 -0.006 0.000 0.986 87 K CB 0.252 32.745 32.500 -0.011 0.000 0.782 87 K HN 0.324 nan 8.250 nan 0.000 0.485 88 L N 0.052 121.278 121.223 0.004 0.000 3.086 88 L HA 0.163 4.504 4.340 0.000 0.000 0.274 88 L C -0.184 176.694 176.870 0.014 0.000 1.184 88 L CA -0.444 54.402 54.840 0.010 0.000 1.002 88 L CB 1.292 43.362 42.059 0.018 0.000 1.383 88 L HN -0.120 nan 8.230 nan 0.000 0.582 89 V N -4.073 115.847 119.914 0.010 0.000 2.823 89 V HA 0.553 4.673 4.120 0.000 0.000 0.312 89 V C -2.245 173.850 176.094 0.000 0.000 1.072 89 V CA -1.299 61.007 62.300 0.011 0.000 0.937 89 V CB 1.916 33.748 31.823 0.015 0.000 1.013 89 V HN -0.132 nan 8.190 nan 0.000 0.430 90 P HA 0.255 nan 4.420 nan 0.000 0.245 90 P C 0.694 177.988 177.300 -0.010 0.000 1.203 90 P CA 0.968 64.065 63.100 -0.004 0.000 0.792 90 P CB 0.639 32.340 31.700 0.002 0.000 0.997 91 G N 0.237 109.032 108.800 -0.008 0.000 3.134 91 G HA2 0.318 4.278 3.960 0.000 0.000 0.158 91 G HA3 0.318 4.278 3.960 0.000 0.000 0.158 91 G C -0.129 174.748 174.900 -0.038 0.000 1.334 91 G CA -0.432 44.660 45.100 -0.012 0.000 1.001 91 G HN -0.105 nan 8.290 nan 0.000 0.600 92 R N -0.551 119.928 120.500 -0.035 0.000 2.500 92 R HA 0.457 4.797 4.340 0.000 0.000 0.275 92 R C -1.002 175.259 176.300 -0.065 0.000 1.051 92 R CA -0.587 55.469 56.100 -0.074 0.000 1.088 92 R CB 1.639 31.904 30.300 -0.057 0.000 1.063 92 R HN 0.325 nan 8.270 nan 0.000 0.511 93 I N 0.091 120.594 120.570 -0.113 0.000 2.412 93 I HA 0.191 4.362 4.170 0.000 0.000 0.296 93 I C -0.528 175.535 176.117 -0.091 0.000 0.987 93 I CA 0.055 61.305 61.300 -0.084 0.000 1.180 93 I CB 1.739 39.686 38.000 -0.088 0.000 1.340 93 I HN 0.389 nan 8.210 nan 0.000 0.455 94 S N 4.567 120.247 115.700 -0.033 0.000 2.442 94 S HA 0.621 5.091 4.470 0.000 0.000 0.297 94 S C -0.518 174.081 174.600 -0.001 0.000 1.131 94 S CA -0.460 57.726 58.200 -0.023 0.000 1.092 94 S CB 0.931 64.131 63.200 0.000 0.000 0.998 94 S HN 0.688 nan 8.310 nan 0.000 0.478 95 T N 2.716 117.276 114.554 0.010 0.000 2.841 95 T HA 0.328 4.678 4.350 0.000 0.000 0.285 95 T C -0.504 174.194 174.700 -0.004 0.000 0.991 95 T CA -0.611 61.510 62.100 0.035 0.000 0.966 95 T CB 1.424 70.382 68.868 0.150 0.000 0.962 95 T HN 0.628 nan 8.240 nan 0.000 0.438 96 E N 2.725 122.893 120.200 -0.052 0.000 2.249 96 E HA 0.467 4.817 4.350 0.000 0.000 0.280 96 E C 0.392 176.950 176.600 -0.069 0.000 1.016 96 E CA -0.875 55.474 56.400 -0.085 0.000 0.830 96 E CB 0.889 30.474 29.700 -0.191 0.000 1.081 96 E HN 0.539 nan 8.360 nan 0.000 0.395 97 V N 1.940 121.826 119.914 -0.048 0.000 2.963 97 V HA 0.073 4.193 4.120 0.000 0.000 0.306 97 V C 0.448 176.522 176.094 -0.034 0.000 1.077 97 V CA -0.798 61.483 62.300 -0.032 0.000 1.124 97 V CB 1.070 32.880 31.823 -0.022 0.000 0.987 97 V HN 0.792 nan 8.190 nan 0.000 0.487 98 D N 2.765 123.156 120.400 -0.015 0.000 2.662 98 D HA 0.030 4.670 4.640 0.000 0.000 0.237 98 D C 1.105 177.417 176.300 0.020 0.000 1.154 98 D CA 0.964 54.967 54.000 0.005 0.000 0.861 98 D CB 1.230 42.040 40.800 0.016 0.000 1.146 98 D HN 0.958 nan 8.370 nan 0.000 0.518 99 A N 5.318 128.167 122.820 0.049 0.000 2.121 99 A HA -0.148 4.172 4.320 0.000 0.000 0.218 99 A C 2.067 179.692 177.584 0.069 0.000 1.154 99 A CA 0.819 52.905 52.037 0.081 0.000 0.679 99 A CB -0.123 18.994 19.000 0.195 0.000 0.795 99 A HN 0.692 nan 8.150 nan 0.000 0.458 100 R N -0.461 120.083 120.500 0.074 0.000 2.285 100 R HA 0.043 4.383 4.340 0.000 0.000 0.213 100 R C 0.820 177.169 176.300 0.080 0.000 1.068 100 R CA 0.769 56.920 56.100 0.086 0.000 1.004 100 R CB -0.309 30.036 30.300 0.076 0.000 0.873 100 R HN 0.502 nan 8.270 nan 0.000 0.467 101 L N -0.143 121.107 121.223 0.045 0.000 2.628 101 L HA 0.126 4.466 4.340 0.000 0.000 0.229 101 L C 1.363 178.227 176.870 -0.009 0.000 1.137 101 L CA 0.021 54.880 54.840 0.032 0.000 0.909 101 L CB 0.280 42.348 42.059 0.015 0.000 1.137 101 L HN 0.042 nan 8.230 nan 0.000 0.470 102 S N -0.418 115.236 115.700 -0.076 0.000 2.442 102 S HA -0.106 4.364 4.470 0.000 0.000 0.236 102 S C 0.985 175.340 174.600 -0.409 0.000 1.007 102 S CA 1.158 59.192 58.200 -0.276 0.000 0.965 102 S CB -0.182 62.755 63.200 -0.439 0.000 0.773 102 S HN 0.464 nan 8.310 nan 0.000 0.504 103 Y N 0.589 120.914 120.300 0.042 0.000 2.658 103 Y HA 0.405 4.955 4.550 0.000 0.000 0.276 103 Y C 0.159 176.084 175.900 0.042 0.000 1.167 103 Y CA -0.853 57.277 58.100 0.049 0.000 1.230 103 Y CB 0.417 38.909 38.460 0.054 0.000 1.144 103 Y HN 0.023 nan 8.280 nan 0.000 0.529 104 D N -0.477 119.987 120.400 0.106 0.000 2.389 104 D HA 0.164 4.804 4.640 0.000 0.000 0.256 104 D C 0.710 177.026 176.300 0.027 0.000 1.239 104 D CA 0.007 54.053 54.000 0.075 0.000 0.925 104 D CB 1.383 42.226 40.800 0.071 0.000 1.145 104 D HN 0.043 nan 8.370 nan 0.000 0.542 105 T N 2.062 116.627 114.554 0.019 0.000 2.684 105 T HA -0.135 4.215 4.350 0.000 0.000 0.267 105 T C 1.488 176.178 174.700 -0.016 0.000 1.036 105 T CA 1.021 63.110 62.100 -0.020 0.000 1.148 105 T CB 0.257 69.106 68.868 -0.031 0.000 0.863 105 T HN 0.379 nan 8.240 nan 0.000 0.436 106 E N 1.092 121.292 120.200 0.001 0.000 2.106 106 E HA 0.039 4.389 4.350 0.000 0.000 0.192 106 E C 2.516 179.117 176.600 0.002 0.000 0.984 106 E CA 1.025 57.425 56.400 0.000 0.000 0.806 106 E CB -0.485 29.220 29.700 0.008 0.000 0.750 106 E HN 0.504 nan 8.360 nan 0.000 0.458 107 A N 0.836 123.662 122.820 0.010 0.000 1.969 107 A HA -0.096 4.225 4.320 0.000 0.000 0.218 107 A C 2.471 180.057 177.584 0.004 0.000 1.169 107 A CA 1.479 53.523 52.037 0.012 0.000 0.635 107 A CB -0.326 18.688 19.000 0.022 0.000 0.810 107 A HN 0.144 nan 8.150 nan 0.000 0.445 108 S N -0.102 115.595 115.700 -0.006 0.000 2.368 108 S HA -0.087 4.383 4.470 0.000 0.000 0.224 108 S C 1.796 176.384 174.600 -0.021 0.000 1.029 108 S CA 1.351 59.540 58.200 -0.018 0.000 0.988 108 S CB -0.457 62.721 63.200 -0.036 0.000 0.838 108 S HN 0.554 nan 8.310 nan 0.000 0.462 109 I N 1.772 122.328 120.570 -0.023 0.000 2.163 109 I HA -0.261 3.910 4.170 0.000 0.000 0.243 109 I C 2.688 178.799 176.117 -0.011 0.000 1.085 109 I CA 1.236 62.522 61.300 -0.023 0.000 1.347 109 I CB -0.484 37.501 38.000 -0.025 0.000 1.044 109 I HN 0.270 nan 8.210 nan 0.000 0.408 110 A N 0.559 123.377 122.820 -0.004 0.000 1.902 110 A HA -0.264 4.056 4.320 0.000 0.000 0.217 110 A C 2.274 179.862 177.584 0.007 0.000 1.181 110 A CA 2.053 54.092 52.037 0.004 0.000 0.623 110 A CB -0.448 18.557 19.000 0.008 0.000 0.818 110 A HN 0.268 nan 8.150 nan 0.000 0.443 111 K N 0.205 120.608 120.400 0.005 0.000 2.057 111 K HA 0.070 4.390 4.320 0.000 0.000 0.206 111 K C 1.989 178.593 176.600 0.006 0.000 1.050 111 K CA 1.562 57.854 56.287 0.007 0.000 0.935 111 K CB -0.596 31.907 32.500 0.004 0.000 0.715 111 K HN 0.303 nan 8.250 nan 0.000 0.439 112 A N 1.049 123.869 122.820 -0.000 0.000 1.883 112 A HA -0.206 4.114 4.320 0.000 0.000 0.217 112 A C 1.966 179.556 177.584 0.010 0.000 1.186 112 A CA 2.005 54.043 52.037 0.002 0.000 0.624 112 A CB -0.500 18.493 19.000 -0.012 0.000 0.822 112 A HN 0.386 nan 8.150 nan 0.000 0.444 113 K N -1.068 119.336 120.400 0.006 0.000 2.097 113 K HA -0.161 4.159 4.320 0.000 0.000 0.206 113 K C 2.310 178.923 176.600 0.022 0.000 1.049 113 K CA 1.443 57.737 56.287 0.011 0.000 0.933 113 K CB -0.125 32.379 32.500 0.007 0.000 0.717 113 K HN 0.334 nan 8.250 nan 0.000 0.442 114 R N 1.609 122.122 120.500 0.022 0.000 2.066 114 R HA -0.048 4.292 4.340 0.000 0.000 0.232 114 R C 1.915 178.225 176.300 0.017 0.000 1.131 114 R CA 1.354 57.472 56.100 0.029 0.000 0.955 114 R CB -0.618 29.701 30.300 0.032 0.000 0.851 114 R HN 0.127 nan 8.270 nan 0.000 0.432 115 L N -0.067 121.164 121.223 0.014 0.000 2.056 115 L HA -0.135 4.205 4.340 0.000 0.000 0.207 115 L C 2.240 179.161 176.870 0.084 0.000 1.078 115 L CA 0.790 55.633 54.840 0.005 0.000 0.749 115 L CB -0.459 41.623 42.059 0.039 0.000 0.901 115 L HN 0.189 nan 8.230 nan 0.000 0.433 116 I N 0.426 121.056 120.570 0.100 0.000 2.208 116 I HA -0.316 3.854 4.170 0.000 0.000 0.245 116 I C 2.593 178.762 176.117 0.086 0.000 1.097 116 I CA 1.559 62.927 61.300 0.113 0.000 1.363 116 I CB -0.828 37.199 38.000 0.044 0.000 1.051 116 I HN 0.353 nan 8.210 nan 0.000 0.413 117 K N 0.836 121.265 120.400 0.048 0.000 2.032 117 K HA -0.209 4.111 4.320 0.000 0.000 0.209 117 K C 2.149 178.761 176.600 0.020 0.000 1.048 117 K CA 1.349 57.659 56.287 0.039 0.000 0.927 117 K CB -0.024 32.503 32.500 0.044 0.000 0.712 117 K HN 0.058 nan 8.250 nan 0.000 0.441 118 L N 0.351 121.551 121.223 -0.038 0.000 2.046 118 L HA -0.172 4.168 4.340 0.000 0.000 0.208 118 L C 2.212 178.977 176.870 -0.175 0.000 1.077 118 L CA 1.672 56.409 54.840 -0.171 0.000 0.747 118 L CB -0.958 40.889 42.059 -0.354 0.000 0.896 118 L HN 0.216 nan 8.230 nan 0.000 0.432 119 Y N 0.022 120.264 120.300 -0.097 0.000 2.163 119 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 119 Y C 2.542 178.403 175.900 -0.066 0.000 1.136 119 Y CA 1.314 59.361 58.100 -0.089 0.000 1.147 119 Y CB -0.582 37.830 38.460 -0.080 0.000 0.987 119 Y HN 0.270 nan 8.280 nan 0.000 0.509 120 N N 0.224 118.995 118.700 0.119 0.000 2.104 120 N HA -0.170 4.570 4.740 0.000 0.000 0.190 120 N C 1.269 176.800 175.510 0.035 0.000 1.024 120 N CA 1.693 54.777 53.050 0.056 0.000 0.853 120 N CB -0.571 37.938 38.487 0.038 0.000 1.008 120 N HN 0.337 nan 8.380 nan 0.000 0.424 121 D N 0.265 120.681 120.400 0.027 0.000 2.264 121 D HA -0.014 4.626 4.640 0.000 0.000 0.208 121 D C 1.188 177.493 176.300 0.008 0.000 0.966 121 D CA 0.615 54.630 54.000 0.024 0.000 0.864 121 D CB -0.169 40.657 40.800 0.044 0.000 0.933 121 D HN 0.267 nan 8.370 nan 0.000 0.499 122 A N -0.497 122.315 122.820 -0.012 0.000 2.278 122 A HA 0.462 4.782 4.320 0.000 0.000 0.212 122 A C 1.628 179.216 177.584 0.006 0.000 1.213 122 A CA 0.780 52.803 52.037 -0.023 0.000 0.840 122 A CB -0.164 18.794 19.000 -0.070 0.000 0.866 122 A HN 0.204 nan 8.150 nan 0.000 0.489 123 G N -0.823 107.987 108.800 0.017 0.000 2.131 123 G HA2 -0.157 3.803 3.960 0.000 0.000 0.223 123 G HA3 -0.157 3.803 3.960 0.000 0.000 0.223 123 G C -0.177 174.730 174.900 0.013 0.000 0.990 123 G CA 0.133 45.240 45.100 0.012 0.000 0.671 123 G HN 0.325 nan 8.290 nan 0.000 0.521 124 I N 1.489 122.078 120.570 0.032 0.000 2.354 124 I HA 0.536 4.706 4.170 0.000 0.000 0.292 124 I C 0.870 176.977 176.117 -0.018 0.000 0.989 124 I CA -0.902 60.402 61.300 0.008 0.000 1.188 124 I CB 1.227 39.246 38.000 0.033 0.000 1.342 124 I HN 0.197 nan 8.210 nan 0.000 0.457 125 S N 4.560 120.231 115.700 -0.049 0.000 2.603 125 S HA 0.168 4.639 4.470 0.000 0.000 0.268 125 S C 1.169 175.708 174.600 -0.101 0.000 1.317 125 S CA -0.236 57.929 58.200 -0.059 0.000 1.012 125 S CB 0.622 63.788 63.200 -0.056 0.000 0.926 125 S HN 0.561 nan 8.310 nan 0.000 0.539 126 N N 2.219 120.862 118.700 -0.095 0.000 2.348 126 N HA -0.108 4.632 4.740 0.000 0.000 0.185 126 N C 1.005 176.410 175.510 -0.176 0.000 1.019 126 N CA 1.353 54.325 53.050 -0.130 0.000 0.880 126 N CB -0.444 37.983 38.487 -0.101 0.000 0.965 126 N HN 0.822 nan 8.380 nan 0.000 0.437 127 D N -0.138 120.171 120.400 -0.152 0.000 2.378 127 D HA -0.104 4.536 4.640 0.000 0.000 0.227 127 D C 0.984 177.173 176.300 -0.186 0.000 1.012 127 D CA 0.658 54.554 54.000 -0.173 0.000 0.905 127 D CB -0.140 40.590 40.800 -0.117 0.000 0.895 127 D HN 0.222 nan 8.370 nan 0.000 0.532 128 R N -0.302 120.084 120.500 -0.190 0.000 2.397 128 R HA 0.367 4.707 4.340 0.000 0.000 0.241 128 R C 0.126 176.267 176.300 -0.264 0.000 0.914 128 R CA -0.129 55.854 56.100 -0.195 0.000 1.071 128 R CB 0.932 31.131 30.300 -0.170 0.000 1.116 128 R HN 0.235 nan 8.270 nan 0.000 0.524 129 I N 1.518 121.905 120.570 -0.304 0.000 2.509 129 I HA 0.336 4.506 4.170 0.000 0.000 0.293 129 I C -0.582 175.378 176.117 -0.262 0.000 1.020 129 I CA -0.839 60.248 61.300 -0.354 0.000 1.088 129 I CB 2.242 39.976 38.000 -0.444 0.000 1.267 129 I HN -0.218 nan 8.210 nan 0.000 0.430 130 L N 6.083 127.191 121.223 -0.193 0.000 2.333 130 L HA 0.514 4.854 4.340 0.000 0.000 0.280 130 L C -0.595 176.231 176.870 -0.074 0.000 1.004 130 L CA -0.859 53.910 54.840 -0.118 0.000 0.820 130 L CB 1.736 43.767 42.059 -0.046 0.000 1.247 130 L HN 0.367 nan 8.230 nan 0.000 0.416 131 I N 3.355 123.893 120.570 -0.053 0.000 2.371 131 I HA 0.197 4.367 4.170 0.000 0.000 0.290 131 I C 0.295 176.402 176.117 -0.017 0.000 1.028 131 I CA -0.109 61.176 61.300 -0.024 0.000 1.345 131 I CB 1.177 39.166 38.000 -0.018 0.000 1.407 131 I HN 0.597 nan 8.210 nan 0.000 0.501 132 K N 6.572 126.963 120.400 -0.016 0.000 2.183 132 K HA 0.661 4.981 4.320 0.000 0.000 0.274 132 K C -1.468 175.119 176.600 -0.023 0.000 1.009 132 K CA -0.504 55.776 56.287 -0.013 0.000 0.888 132 K CB 0.951 33.442 32.500 -0.015 0.000 1.078 132 K HN 0.391 nan 8.250 nan 0.000 0.459 133 L N 2.977 124.189 121.223 -0.019 0.000 2.408 133 L HA 0.477 4.818 4.340 0.000 0.000 0.268 133 L C -0.457 176.397 176.870 -0.026 0.000 0.986 133 L CA -0.707 54.113 54.840 -0.033 0.000 0.820 133 L CB 1.897 43.924 42.059 -0.055 0.000 1.303 133 L HN 0.713 nan 8.230 nan 0.000 0.411 134 A N 1.043 123.847 122.820 -0.028 0.000 2.511 134 A HA 0.338 4.658 4.320 0.000 0.000 0.242 134 A C 0.671 178.212 177.584 -0.072 0.000 1.069 134 A CA -0.052 51.965 52.037 -0.034 0.000 0.763 134 A CB 0.042 19.013 19.000 -0.049 0.000 1.001 134 A HN 0.717 nan 8.150 nan 0.000 0.498 135 S N 1.907 117.574 115.700 -0.055 0.000 3.122 135 S HA 0.143 4.613 4.470 0.000 0.000 0.249 135 S C 0.956 175.550 174.600 -0.011 0.000 1.334 135 S CA 0.329 58.501 58.200 -0.048 0.000 1.251 135 S CB -1.192 61.991 63.200 -0.029 0.000 1.034 135 S HN 0.993 nan 8.310 nan 0.000 0.478 136 T N -1.558 112.965 114.554 -0.053 0.000 2.766 136 T HA 0.083 4.433 4.350 0.000 0.000 0.295 136 T C 1.060 175.765 174.700 0.007 0.000 1.024 136 T CA -0.781 61.331 62.100 0.020 0.000 1.018 136 T CB 0.572 69.387 68.868 -0.089 0.000 1.002 136 T HN 0.567 nan 8.240 nan 0.000 0.532 137 W N 1.005 122.218 121.300 -0.145 0.000 2.321 137 W HA -0.233 4.427 4.660 0.000 0.000 0.306 137 W C 1.815 178.206 176.519 -0.215 0.000 1.217 137 W CA 1.736 58.845 57.345 -0.395 0.000 1.257 137 W CB -0.286 28.985 29.460 -0.316 0.000 1.145 137 W HN 0.735 nan 8.180 nan 0.000 0.509 138 Q N -0.210 119.594 119.800 0.007 0.000 2.119 138 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 138 Q C 2.538 178.437 176.000 -0.168 0.000 0.972 138 Q CA 2.150 57.912 55.803 -0.069 0.000 0.847 138 Q CB -1.247 27.524 28.738 0.056 0.000 0.903 138 Q HN 0.346 nan 8.270 nan 0.000 0.433 139 G N 0.213 108.913 108.800 -0.166 0.000 2.402 139 G HA2 -0.193 3.768 3.960 0.000 0.000 0.216 139 G HA3 -0.193 3.768 3.960 0.000 0.000 0.216 139 G C 1.400 176.170 174.900 -0.215 0.000 1.162 139 G CA 0.633 45.634 45.100 -0.165 0.000 0.777 139 G HN 0.309 nan 8.290 nan 0.000 0.539 140 I N 0.194 120.578 120.570 -0.309 0.000 2.226 140 I HA -0.131 4.039 4.170 0.000 0.000 0.245 140 I C 2.960 178.815 176.117 -0.436 0.000 1.100 140 I CA 0.748 61.818 61.300 -0.383 0.000 1.374 140 I CB -0.135 37.555 38.000 -0.517 0.000 1.057 140 I HN 0.012 nan 8.210 nan 0.000 0.413 141 R N 0.964 121.129 120.500 -0.558 0.000 2.096 141 R HA -0.083 4.257 4.340 0.000 0.000 0.235 141 R C 2.371 178.518 176.300 -0.255 0.000 1.127 141 R CA 1.488 57.315 56.100 -0.455 0.000 0.968 141 R CB -0.871 29.138 30.300 -0.485 0.000 0.861 141 R HN 0.380 nan 8.270 nan 0.000 0.440 142 A N 1.498 124.196 122.820 -0.204 0.000 1.883 142 A HA -0.120 4.200 4.320 0.000 0.000 0.217 142 A C 2.445 179.958 177.584 -0.118 0.000 1.186 142 A CA 2.012 53.971 52.037 -0.130 0.000 0.624 142 A CB -0.677 18.261 19.000 -0.103 0.000 0.822 142 A HN 0.355 nan 8.150 nan 0.000 0.444 143 A N -0.562 122.178 122.820 -0.133 0.000 1.902 143 A HA -0.204 4.116 4.320 0.000 0.000 0.217 143 A C 2.036 179.559 177.584 -0.102 0.000 1.181 143 A CA 1.889 53.864 52.037 -0.103 0.000 0.623 143 A CB -0.581 18.357 19.000 -0.102 0.000 0.818 143 A HN 0.692 nan 8.150 nan 0.000 0.443 144 E N -0.897 119.218 120.200 -0.143 0.000 2.085 144 E HA -0.304 4.046 4.350 0.000 0.000 0.194 144 E C 2.194 178.741 176.600 -0.089 0.000 0.994 144 E CA 1.582 57.907 56.400 -0.124 0.000 0.801 144 E CB -0.112 29.488 29.700 -0.167 0.000 0.743 144 E HN 0.617 nan 8.360 nan 0.000 0.453 145 Q N 0.655 120.400 119.800 -0.091 0.000 2.046 145 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 145 Q C 2.154 178.125 176.000 -0.049 0.000 0.975 145 Q CA 1.463 57.227 55.803 -0.064 0.000 0.836 145 Q CB -0.312 28.388 28.738 -0.062 0.000 0.896 145 Q HN 0.384 nan 8.270 nan 0.000 0.428 146 L N 0.446 121.638 121.223 -0.052 0.000 2.042 146 L HA -0.202 4.138 4.340 0.000 0.000 0.210 146 L C 2.418 179.267 176.870 -0.034 0.000 1.076 146 L CA 1.487 56.302 54.840 -0.040 0.000 0.749 146 L CB -0.562 41.472 42.059 -0.042 0.000 0.893 146 L HN 0.266 nan 8.230 nan 0.000 0.432 147 E N 0.467 120.648 120.200 -0.032 0.000 2.110 147 E HA -0.227 4.123 4.350 0.000 0.000 0.193 147 E C 2.126 178.716 176.600 -0.017 0.000 0.988 147 E CA 1.161 57.552 56.400 -0.016 0.000 0.804 147 E CB -0.161 29.537 29.700 -0.003 0.000 0.745 147 E HN 0.507 nan 8.360 nan 0.000 0.458 148 K N 0.653 121.039 120.400 -0.024 0.000 2.209 148 K HA -0.123 4.198 4.320 0.000 0.000 0.204 148 K C 1.573 178.162 176.600 -0.018 0.000 1.048 148 K CA 0.921 57.196 56.287 -0.020 0.000 0.940 148 K CB 0.003 32.488 32.500 -0.025 0.000 0.729 148 K HN 0.173 nan 8.250 nan 0.000 0.451 149 E N -0.436 119.751 120.200 -0.021 0.000 2.444 149 E HA 0.068 4.418 4.350 0.000 0.000 0.191 149 E C 0.405 176.991 176.600 -0.023 0.000 1.041 149 E CA 0.137 56.526 56.400 -0.020 0.000 0.883 149 E CB 0.721 30.409 29.700 -0.020 0.000 1.024 149 E HN 0.431 nan 8.360 nan 0.000 0.470 150 G N 1.921 110.706 108.800 -0.025 0.000 2.137 150 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 150 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 150 G C 0.085 174.955 174.900 -0.051 0.000 1.002 150 G CA -0.173 44.907 45.100 -0.034 0.000 0.702 150 G HN 0.254 nan 8.290 nan 0.000 0.515 151 I N 1.295 121.836 120.570 -0.048 0.000 2.330 151 I HA 0.271 4.441 4.170 0.000 0.000 0.289 151 I C -0.258 175.818 176.117 -0.068 0.000 1.001 151 I CA -0.998 60.265 61.300 -0.062 0.000 1.193 151 I CB 1.060 39.034 38.000 -0.044 0.000 1.345 151 I HN -0.020 nan 8.210 nan 0.000 0.461 152 N N 5.461 124.089 118.700 -0.120 0.000 2.529 152 N HA 0.362 5.102 4.740 0.000 0.000 0.278 152 N C -0.884 174.584 175.510 -0.070 0.000 1.146 152 N CA -0.244 52.729 53.050 -0.127 0.000 0.980 152 N CB 1.632 39.873 38.487 -0.410 0.000 1.124 152 N HN 0.483 nan 8.380 nan 0.000 0.458 153 C N 1.076 120.394 119.300 0.029 0.000 2.667 153 C HA 0.447 4.907 4.460 0.000 0.000 0.323 153 C C 0.313 175.358 174.990 0.090 0.000 1.214 153 C CA -0.886 58.151 59.018 0.031 0.000 1.721 153 C CB 1.436 29.180 27.740 0.006 0.000 2.275 153 C HN 0.675 nan 8.230 nan 0.000 0.491 154 N N 2.059 120.791 118.700 0.054 0.000 2.524 154 N HA 0.352 5.092 4.740 0.000 0.000 0.261 154 N C -1.413 174.117 175.510 0.033 0.000 0.998 154 N CA -0.312 52.777 53.050 0.065 0.000 0.915 154 N CB 0.548 39.070 38.487 0.057 0.000 1.187 154 N HN 0.542 nan 8.380 nan 0.000 0.507 155 L N 2.665 123.903 121.223 0.025 0.000 2.261 155 L HA 0.338 4.678 4.340 0.000 0.000 0.289 155 L C 0.988 177.860 176.870 0.004 0.000 1.059 155 L CA 0.048 54.886 54.840 -0.003 0.000 0.816 155 L CB 0.535 42.580 42.059 -0.024 0.000 1.191 155 L HN 0.528 nan 8.230 nan 0.000 0.431 156 T N 3.285 117.843 114.554 0.007 0.000 2.919 156 T HA 0.564 4.914 4.350 0.000 0.000 0.282 156 T C 0.715 175.354 174.700 -0.101 0.000 1.020 156 T CA -0.506 61.614 62.100 0.032 0.000 0.994 156 T CB 0.774 69.723 68.868 0.135 0.000 1.180 156 T HN 0.543 nan 8.240 nan 0.000 0.566 157 L N 0.578 121.606 121.223 -0.325 0.000 3.660 157 L HA -0.132 4.208 4.340 0.000 0.000 0.440 157 L C -0.178 176.326 176.870 -0.609 0.000 1.262 157 L CA 0.021 54.433 54.840 -0.712 0.000 0.837 157 L CB -1.353 40.576 42.059 -0.216 0.000 1.689 157 L HN 0.476 nan 8.230 nan 0.000 0.890 158 L N -0.495 120.329 121.223 -0.665 0.000 2.255 158 L HA 0.331 4.671 4.340 0.000 0.000 0.289 158 L C 0.583 177.109 176.870 -0.573 0.000 1.046 158 L CA -0.227 54.382 54.840 -0.385 0.000 0.816 158 L CB 0.628 42.579 42.059 -0.180 0.000 1.197 158 L HN 0.089 nan 8.230 nan 0.000 0.427 159 F N 0.677 120.610 119.950 -0.028 0.000 2.577 159 F HA 0.154 4.681 4.527 0.000 0.000 0.276 159 F C 1.409 177.194 175.800 -0.026 0.000 1.032 159 F CA -0.182 57.795 58.000 -0.038 0.000 1.297 159 F CB 0.099 39.047 39.000 -0.088 0.000 1.061 159 F HN 0.467 nan 8.300 nan 0.000 0.680 160 S N -0.318 115.494 115.700 0.186 0.000 2.654 160 S HA 0.223 4.693 4.470 0.000 0.000 0.283 160 S C 0.616 175.271 174.600 0.092 0.000 1.180 160 S CA -0.561 57.700 58.200 0.102 0.000 1.021 160 S CB 1.000 64.247 63.200 0.077 0.000 1.018 160 S HN 0.190 nan 8.310 nan 0.000 0.532 161 F N 1.888 121.823 119.950 -0.025 0.000 2.171 161 F HA 0.031 4.558 4.527 0.000 0.000 0.300 161 F C 2.395 178.185 175.800 -0.018 0.000 1.090 161 F CA 1.486 59.459 58.000 -0.045 0.000 1.293 161 F CB -0.920 38.030 39.000 -0.084 0.000 1.013 161 F HN 0.791 nan 8.300 nan 0.000 0.486 162 A N 0.081 122.871 122.820 -0.049 0.000 1.883 162 A HA -0.276 4.044 4.320 0.000 0.000 0.217 162 A C 2.159 179.801 177.584 0.098 0.000 1.186 162 A CA 2.027 54.030 52.037 -0.057 0.000 0.624 162 A CB -0.924 17.949 19.000 -0.212 0.000 0.822 162 A HN 0.588 nan 8.150 nan 0.000 0.444 163 Q N -0.765 119.113 119.800 0.130 0.000 2.061 163 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 163 Q C 2.488 178.507 176.000 0.033 0.000 0.984 163 Q CA 1.472 57.416 55.803 0.235 0.000 0.846 163 Q CB -0.426 28.405 28.738 0.156 0.000 0.902 163 Q HN 0.695 nan 8.270 nan 0.000 0.421 164 A N 1.382 124.130 122.820 -0.120 0.000 1.883 164 A HA -0.255 4.065 4.320 0.000 0.000 0.217 164 A C 2.053 179.534 177.584 -0.172 0.000 1.186 164 A CA 1.753 53.709 52.037 -0.135 0.000 0.624 164 A CB -0.601 18.264 19.000 -0.225 0.000 0.822 164 A HN 0.275 nan 8.150 nan 0.000 0.444 165 R N -0.457 119.728 120.500 -0.526 0.000 2.073 165 R HA -0.085 4.255 4.340 0.000 0.000 0.234 165 R C 2.298 178.475 176.300 -0.204 0.000 1.134 165 R CA 1.539 57.374 56.100 -0.442 0.000 0.952 165 R CB -0.448 29.510 30.300 -0.569 0.000 0.850 165 R HN 0.421 nan 8.270 nan 0.000 0.433 166 A N 0.278 123.062 122.820 -0.060 0.000 1.933 166 A HA -0.164 4.156 4.320 0.000 0.000 0.218 166 A C 2.450 179.928 177.584 -0.177 0.000 1.175 166 A CA 1.537 53.545 52.037 -0.049 0.000 0.628 166 A CB -0.850 18.171 19.000 0.036 0.000 0.814 166 A HN 0.603 nan 8.150 nan 0.000 0.444 167 C N -1.156 118.058 119.300 -0.143 0.000 2.446 167 C HA 0.081 4.541 4.460 0.000 0.000 0.277 167 C C 3.321 178.164 174.990 -0.245 0.000 1.275 167 C CA 0.736 59.666 59.018 -0.148 0.000 1.727 167 C CB -1.281 26.436 27.740 -0.038 0.000 2.010 167 C HN 0.710 nan 8.230 nan 0.000 0.486 168 A N 0.612 123.181 122.820 -0.419 0.000 1.902 168 A HA -0.206 4.114 4.320 0.000 0.000 0.217 168 A C 1.979 179.132 177.584 -0.717 0.000 1.181 168 A CA 1.689 53.181 52.037 -0.909 0.000 0.623 168 A CB -0.575 17.380 19.000 -1.741 0.000 0.818 168 A HN 0.718 nan 8.150 nan 0.000 0.443 169 E N -0.344 119.571 120.200 -0.474 0.000 2.204 169 E HA -0.023 4.327 4.350 0.000 0.000 0.194 169 E C 2.000 178.511 176.600 -0.149 0.000 0.989 169 E CA 0.701 56.974 56.400 -0.212 0.000 0.824 169 E CB -0.211 29.430 29.700 -0.099 0.000 0.756 169 E HN 0.620 nan 8.360 nan 0.000 0.477 170 A N 0.565 123.266 122.820 -0.197 0.000 2.167 170 A HA 0.159 4.479 4.320 0.000 0.000 0.214 170 A C 1.754 179.262 177.584 -0.127 0.000 1.151 170 A CA 0.797 52.729 52.037 -0.176 0.000 0.735 170 A CB -0.440 18.422 19.000 -0.230 0.000 0.802 170 A HN 0.311 nan 8.150 nan 0.000 0.467 171 G N -0.262 108.460 108.800 -0.129 0.000 2.221 171 G HA2 -0.121 3.839 3.960 0.000 0.000 0.265 171 G HA3 -0.121 3.839 3.960 0.000 0.000 0.265 171 G C 0.384 175.254 174.900 -0.051 0.000 1.041 171 G CA 0.561 45.616 45.100 -0.075 0.000 0.807 171 G HN 1.772 nan 8.290 nan 0.000 0.502 172 V N -2.820 117.052 119.914 -0.069 0.000 2.963 172 V HA 0.632 4.752 4.120 0.000 0.000 0.306 172 V C 1.569 177.685 176.094 0.036 0.000 1.077 172 V CA 0.411 62.705 62.300 -0.010 0.000 1.124 172 V CB 0.972 32.778 31.823 -0.028 0.000 0.987 172 V HN 0.466 nan 8.190 nan 0.000 0.487 173 F N 3.164 123.099 119.950 -0.026 0.000 2.146 173 F HA 0.237 4.764 4.527 0.000 0.000 0.298 173 F C 0.640 176.449 175.800 0.015 0.000 1.096 173 F CA 1.811 59.806 58.000 -0.009 0.000 1.275 173 F CB 0.292 39.282 39.000 -0.016 0.000 1.008 173 F HN 0.570 nan 8.300 nan 0.000 0.480 174 L N 0.574 121.843 121.223 0.076 0.000 2.505 174 L HA 0.432 4.772 4.340 0.000 0.000 0.259 174 L C -1.309 175.597 176.870 0.060 0.000 0.952 174 L CA -1.038 53.822 54.840 0.033 0.000 0.840 174 L CB 2.002 44.159 42.059 0.164 0.000 1.358 174 L HN 0.074 nan 8.230 nan 0.000 0.409 175 I N 0.598 121.195 120.570 0.044 0.000 2.603 175 I HA 0.685 4.855 4.170 0.000 0.000 0.300 175 I C -0.392 175.735 176.117 0.018 0.000 1.017 175 I CA -0.485 60.832 61.300 0.029 0.000 1.098 175 I CB 2.257 40.267 38.000 0.017 0.000 1.279 175 I HN 0.590 nan 8.210 nan 0.000 0.437 176 S N 3.760 119.475 115.700 0.024 0.000 2.252 176 S HA 0.477 4.947 4.470 0.000 0.000 0.180 176 S C -2.532 172.094 174.600 0.044 0.000 1.534 176 S CA -1.332 56.890 58.200 0.036 0.000 1.141 176 S CB -0.029 63.215 63.200 0.074 0.000 1.122 176 S HN 0.564 nan 8.310 nan 0.000 0.475 177 P HA 0.170 nan 4.420 nan 0.000 0.271 177 P C -0.932 176.337 177.300 -0.051 0.000 1.216 177 P CA -0.173 62.883 63.100 -0.073 0.000 0.771 177 P CB 0.361 32.004 31.700 -0.096 0.000 0.864 178 Y N 1.562 121.606 120.300 -0.427 0.000 2.301 178 Y HA 0.111 4.662 4.550 0.000 0.000 0.325 178 Y C 1.624 177.367 175.900 -0.261 0.000 1.203 178 Y CA -0.187 57.679 58.100 -0.389 0.000 1.255 178 Y CB 0.934 39.092 38.460 -0.504 0.000 1.232 178 Y HN 0.116 nan 8.280 nan 0.000 0.501 179 V N 0.978 120.741 119.914 -0.252 0.000 2.870 179 V HA 0.090 4.210 4.120 0.000 0.000 0.232 179 V C 1.912 177.947 176.094 -0.097 0.000 1.161 179 V CA 1.260 63.441 62.300 -0.198 0.000 1.204 179 V CB -0.647 30.965 31.823 -0.353 0.000 1.003 179 V HN 0.958 nan 8.190 nan 0.000 0.499 180 G N 0.316 109.009 108.800 -0.178 0.000 2.422 180 G HA2 -0.198 3.762 3.960 0.000 0.000 0.218 180 G HA3 -0.198 3.762 3.960 0.000 0.000 0.218 180 G C 1.626 176.566 174.900 0.067 0.000 1.146 180 G CA 0.600 45.673 45.100 -0.044 0.000 0.769 180 G HN 0.385 nan 8.290 nan 0.000 0.547 181 R N -0.172 120.428 120.500 0.168 0.000 2.189 181 R HA 0.103 4.443 4.340 0.000 0.000 0.223 181 R C 2.441 178.902 176.300 0.269 0.000 1.092 181 R CA 0.617 56.875 56.100 0.263 0.000 0.989 181 R CB -0.285 30.280 30.300 0.442 0.000 0.876 181 R HN 0.414 nan 8.270 nan 0.000 0.457 182 I N 0.550 121.288 120.570 0.280 0.000 2.202 182 I HA -0.261 3.909 4.170 0.000 0.000 0.242 182 I C 2.342 178.602 176.117 0.239 0.000 1.091 182 I CA 0.751 62.211 61.300 0.268 0.000 1.368 182 I CB -0.290 37.829 38.000 0.198 0.000 1.058 182 I HN 0.117 nan 8.210 nan 0.000 0.410 183 L N 1.280 122.539 121.223 0.061 0.000 2.013 183 L HA -0.275 4.065 4.340 0.000 0.000 0.212 183 L C 1.969 178.883 176.870 0.073 0.000 1.073 183 L CA 2.089 56.895 54.840 -0.056 0.000 0.753 183 L CB -0.800 41.199 42.059 -0.100 0.000 0.890 183 L HN 0.186 nan 8.230 nan 0.000 0.432 184 D N -1.244 119.227 120.400 0.118 0.000 2.116 184 D HA -0.283 4.357 4.640 0.000 0.000 0.193 184 D C 1.775 178.164 176.300 0.148 0.000 0.998 184 D CA 1.792 55.861 54.000 0.115 0.000 0.836 184 D CB -0.583 40.282 40.800 0.109 0.000 0.951 184 D HN 0.618 nan 8.370 nan 0.000 0.449 185 W N 0.211 121.533 121.300 0.036 0.000 2.358 185 W HA -0.229 4.431 4.660 0.000 0.000 0.303 185 W C 2.065 178.579 176.519 -0.009 0.000 1.208 185 W CA 1.189 58.525 57.345 -0.015 0.000 1.274 185 W CB -0.438 28.986 29.460 -0.061 0.000 1.138 185 W HN -0.037 nan 8.180 nan 0.000 0.515 186 Y N 0.721 121.181 120.300 0.267 0.000 2.242 186 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 186 Y C 2.414 178.343 175.900 0.047 0.000 1.137 186 Y CA 2.082 60.285 58.100 0.171 0.000 1.181 186 Y CB -0.698 37.839 38.460 0.129 0.000 0.989 186 Y HN -0.122 nan 8.280 nan 0.000 0.527 187 K N -0.501 120.015 120.400 0.193 0.000 2.097 187 K HA -0.146 4.174 4.320 0.000 0.000 0.206 187 K C 2.258 178.853 176.600 -0.008 0.000 1.049 187 K CA 1.188 57.566 56.287 0.151 0.000 0.933 187 K CB -0.285 32.295 32.500 0.134 0.000 0.717 187 K HN 0.267 nan 8.250 nan 0.000 0.442 188 A N 1.152 123.896 122.820 -0.128 0.000 2.016 188 A HA -0.037 4.283 4.320 0.000 0.000 0.217 188 A C 1.458 178.826 177.584 -0.359 0.000 1.162 188 A CA 1.022 52.923 52.037 -0.228 0.000 0.662 188 A CB 0.028 18.872 19.000 -0.258 0.000 0.812 188 A HN 0.219 nan 8.150 nan 0.000 0.450 189 N N -0.611 117.750 118.700 -0.564 0.000 2.171 189 N HA 0.052 4.792 4.740 0.000 0.000 0.212 189 N C 0.045 175.285 175.510 -0.449 0.000 1.184 189 N CA 0.904 53.522 53.050 -0.719 0.000 0.888 189 N CB 1.013 38.529 38.487 -1.619 0.000 1.038 189 N HN 0.611 nan 8.380 nan 0.000 0.517 190 T N -2.817 111.595 114.554 -0.237 0.000 2.887 190 T HA 0.347 4.697 4.350 0.000 0.000 0.292 190 T C 0.031 174.721 174.700 -0.018 0.000 1.087 190 T CA -0.521 61.537 62.100 -0.070 0.000 1.009 190 T CB 2.116 71.031 68.868 0.079 0.000 1.203 190 T HN -0.343 nan 8.240 nan 0.000 0.518 191 D N -0.048 120.353 120.400 0.002 0.000 2.349 191 D HA 0.122 4.763 4.640 0.000 0.000 0.224 191 D C 0.344 176.642 176.300 -0.004 0.000 1.029 191 D CA 0.603 54.599 54.000 -0.006 0.000 0.879 191 D CB 0.153 40.946 40.800 -0.013 0.000 0.906 191 D HN 0.503 nan 8.370 nan 0.000 0.528 192 K N 1.266 121.680 120.400 0.023 0.000 2.253 192 K HA 0.107 4.427 4.320 0.000 0.000 0.277 192 K C 0.611 177.200 176.600 -0.019 0.000 1.053 192 K CA -0.365 55.873 56.287 -0.081 0.000 0.892 192 K CB 0.602 32.992 32.500 -0.185 0.000 1.102 192 K HN -0.357 nan 8.250 nan 0.000 0.469 193 K N 2.495 122.864 120.400 -0.051 0.000 2.360 193 K HA 0.045 4.365 4.320 0.000 0.000 0.196 193 K C -0.248 176.405 176.600 0.089 0.000 1.049 193 K CA 0.383 56.712 56.287 0.071 0.000 1.049 193 K CB 0.632 33.150 32.500 0.031 0.000 0.881 193 K HN 0.764 nan 8.250 nan 0.000 0.542 194 E N -0.545 119.593 120.200 -0.104 0.000 2.293 194 E HA 0.461 4.811 4.350 0.000 0.000 0.270 194 E C -1.378 175.054 176.600 -0.280 0.000 0.879 194 E CA -0.927 55.454 56.400 -0.031 0.000 0.756 194 E CB 1.359 31.046 29.700 -0.021 0.000 1.208 194 E HN -0.158 nan 8.360 nan 0.000 0.428 195 Y N 0.906 121.218 120.300 0.020 0.000 2.421 195 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 195 Y C 0.090 175.995 175.900 0.009 0.000 0.996 195 Y CA -0.899 57.209 58.100 0.013 0.000 1.046 195 Y CB 2.355 40.820 38.460 0.009 0.000 1.226 195 Y HN 0.834 nan 8.280 nan 0.000 0.445 196 A N 4.309 127.195 122.820 0.110 0.000 2.366 196 A HA 0.387 4.707 4.320 0.000 0.000 0.249 196 A C -1.740 175.899 177.584 0.092 0.000 1.084 196 A CA -1.195 50.888 52.037 0.076 0.000 0.794 196 A CB 0.128 19.151 19.000 0.039 0.000 1.034 196 A HN 0.631 nan 8.150 nan 0.000 0.491 197 P HA -0.197 nan 4.420 nan 0.000 0.215 197 P C 1.495 178.818 177.300 0.038 0.000 1.157 197 P CA 2.508 65.635 63.100 0.046 0.000 0.874 197 P CB 0.101 31.815 31.700 0.023 0.000 0.790 198 A N -0.326 122.512 122.820 0.030 0.000 2.121 198 A HA -0.170 4.150 4.320 0.000 0.000 0.218 198 A C 1.883 179.488 177.584 0.034 0.000 1.154 198 A CA 1.267 53.317 52.037 0.021 0.000 0.679 198 A CB -0.940 18.068 19.000 0.012 0.000 0.795 198 A HN 0.254 nan 8.150 nan 0.000 0.458 199 E N 0.139 120.378 120.200 0.066 0.000 2.442 199 E HA -0.037 4.313 4.350 0.000 0.000 0.195 199 E C 0.002 176.676 176.600 0.123 0.000 1.030 199 E CA -0.157 56.308 56.400 0.108 0.000 0.869 199 E CB 0.031 29.825 29.700 0.157 0.000 0.857 199 E HN 0.541 nan 8.360 nan 0.000 0.505 200 D N 2.233 122.668 120.400 0.059 0.000 2.434 200 D HA -0.037 4.603 4.640 0.000 0.000 0.252 200 D C -1.411 174.783 176.300 -0.178 0.000 1.185 200 D CA -1.521 52.429 54.000 -0.083 0.000 0.886 200 D CB 1.282 42.059 40.800 -0.037 0.000 1.148 200 D HN -0.061 nan 8.370 nan 0.000 0.483 201 P HA -0.051 nan 4.420 nan 0.000 0.223 201 P C 1.270 178.432 177.300 -0.231 0.000 1.151 201 P CA 0.680 63.518 63.100 -0.438 0.000 0.787 201 P CB 0.179 31.209 31.700 -1.116 0.000 0.788 202 G N 0.479 109.181 108.800 -0.164 0.000 2.402 202 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 202 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 202 G C 1.696 176.576 174.900 -0.033 0.000 1.162 202 G CA 0.502 45.566 45.100 -0.061 0.000 0.777 202 G HN 0.137 nan 8.290 nan 0.000 0.539 203 V N 0.659 120.559 119.914 -0.024 0.000 2.287 203 V HA -0.188 3.933 4.120 0.000 0.000 0.248 203 V C 3.049 179.141 176.094 -0.004 0.000 1.053 203 V CA 1.565 63.869 62.300 0.007 0.000 1.027 203 V CB -0.442 31.389 31.823 0.013 0.000 0.646 203 V HN 0.241 nan 8.190 nan 0.000 0.447 204 V N -0.475 119.425 119.914 -0.024 0.000 2.332 204 V HA -0.276 3.844 4.120 0.000 0.000 0.248 204 V C 2.657 178.758 176.094 0.012 0.000 1.055 204 V CA 2.381 64.675 62.300 -0.009 0.000 1.038 204 V CB -0.731 31.074 31.823 -0.031 0.000 0.651 204 V HN 0.620 nan 8.190 nan 0.000 0.450 205 S N -0.309 115.393 115.700 0.002 0.000 2.353 205 S HA -0.185 4.285 4.470 0.000 0.000 0.222 205 S C 1.988 176.613 174.600 0.041 0.000 1.035 205 S CA 2.077 60.295 58.200 0.031 0.000 1.025 205 S CB -0.251 62.966 63.200 0.028 0.000 0.902 205 S HN 0.324 nan 8.310 nan 0.000 0.440 206 V N 1.479 121.406 119.914 0.022 0.000 2.407 206 V HA -0.110 4.010 4.120 0.000 0.000 0.248 206 V C 2.653 178.786 176.094 0.065 0.000 1.055 206 V CA 2.082 64.397 62.300 0.025 0.000 1.049 206 V CB -1.006 30.828 31.823 0.019 0.000 0.662 206 V HN 0.484 nan 8.190 nan 0.000 0.455 207 S N -0.356 115.376 115.700 0.053 0.000 2.368 207 S HA -0.230 4.240 4.470 0.000 0.000 0.225 207 S C 1.923 176.617 174.600 0.157 0.000 1.030 207 S CA 1.672 59.915 58.200 0.073 0.000 0.999 207 S CB -0.267 62.953 63.200 0.032 0.000 0.844 207 S HN 0.710 nan 8.310 nan 0.000 0.459 208 E N 0.651 120.931 120.200 0.135 0.000 2.106 208 E HA -0.048 4.302 4.350 0.000 0.000 0.192 208 E C 1.982 178.736 176.600 0.256 0.000 0.984 208 E CA 0.878 57.383 56.400 0.174 0.000 0.806 208 E CB -0.238 29.534 29.700 0.119 0.000 0.750 208 E HN 0.468 nan 8.360 nan 0.000 0.458 209 I N 0.343 121.030 120.570 0.196 0.000 2.179 209 I HA -0.292 3.878 4.170 0.000 0.000 0.242 209 I C 2.383 178.552 176.117 0.086 0.000 1.088 209 I CA 1.153 62.528 61.300 0.125 0.000 1.357 209 I CB -0.287 37.662 38.000 -0.086 0.000 1.051 209 I HN 0.139 nan 8.210 nan 0.000 0.409 210 Y N 1.664 121.953 120.300 -0.020 0.000 2.128 210 Y HA -0.408 4.142 4.550 0.000 0.000 0.284 210 Y C 2.778 178.766 175.900 0.146 0.000 1.154 210 Y CA 2.325 60.439 58.100 0.024 0.000 1.149 210 Y CB -0.269 38.210 38.460 0.032 0.000 0.976 210 Y HN 0.149 nan 8.280 nan 0.000 0.505 211 Q N -0.547 119.487 119.800 0.389 0.000 2.061 211 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 211 Q C 2.128 178.290 176.000 0.270 0.000 0.984 211 Q CA 2.334 58.337 55.803 0.332 0.000 0.846 211 Q CB -1.076 27.865 28.738 0.339 0.000 0.902 211 Q HN 0.697 nan 8.270 nan 0.000 0.421 212 Y N -0.620 119.860 120.300 0.300 0.000 2.181 212 Y HA -0.278 4.272 4.550 0.000 0.000 0.288 212 Y C 1.602 177.817 175.900 0.524 0.000 1.146 212 Y CA 1.895 60.269 58.100 0.458 0.000 1.164 212 Y CB -0.342 38.479 38.460 0.601 0.000 0.982 212 Y HN 0.216 nan 8.280 nan 0.000 0.515 213 Y N 0.579 121.014 120.300 0.224 0.000 2.114 213 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 213 Y C 2.326 178.155 175.900 -0.119 0.000 1.143 213 Y CA 1.551 59.729 58.100 0.130 0.000 1.135 213 Y CB -0.656 37.824 38.460 0.033 0.000 0.980 213 Y HN 0.025 nan 8.280 nan 0.000 0.499 214 K N 0.548 120.825 120.400 -0.205 0.000 2.155 214 K HA -0.149 4.171 4.320 0.000 0.000 0.203 214 K C 1.768 177.808 176.600 -0.934 0.000 1.052 214 K CA 1.475 57.421 56.287 -0.570 0.000 0.948 214 K CB -0.629 31.442 32.500 -0.715 0.000 0.728 214 K HN 0.678 nan 8.250 nan 0.000 0.448 215 E N 0.053 119.734 120.200 -0.864 0.000 2.347 215 E HA -0.154 4.196 4.350 0.000 0.000 0.196 215 E C 0.472 176.628 176.600 -0.741 0.000 1.008 215 E CA 1.049 56.965 56.400 -0.807 0.000 0.852 215 E CB -0.177 29.315 29.700 -0.347 0.000 0.783 215 E HN 0.438 nan 8.360 nan 0.000 0.505 216 H N -0.629 118.165 119.070 -0.460 0.000 2.542 216 H HA 0.325 4.881 4.556 0.000 0.000 0.283 216 H C 0.873 175.815 175.328 -0.642 0.000 1.059 216 H CA 0.305 56.033 56.048 -0.534 0.000 1.162 216 H CB 1.405 30.779 29.762 -0.647 0.000 1.539 216 H HN 0.335 nan 8.280 nan 0.000 0.543 217 G N 0.224 108.776 108.800 -0.412 0.000 2.153 217 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 217 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 217 G C -0.417 174.292 174.900 -0.319 0.000 0.994 217 G CA -0.171 44.728 45.100 -0.335 0.000 0.698 217 G HN 0.321 nan 8.290 nan 0.000 0.521 218 Y N 0.210 120.391 120.300 -0.198 0.000 2.411 218 Y HA 0.396 4.946 4.550 0.000 0.000 0.333 218 Y C 1.488 177.280 175.900 -0.180 0.000 1.186 218 Y CA -0.094 57.865 58.100 -0.235 0.000 1.381 218 Y CB 0.724 38.921 38.460 -0.438 0.000 1.273 218 Y HN 0.105 nan 8.280 nan 0.000 0.546 219 E N 0.661 120.870 120.200 0.016 0.000 2.538 219 E HA 0.072 4.422 4.350 0.000 0.000 0.207 219 E C -0.145 176.397 176.600 -0.096 0.000 1.002 219 E CA 0.025 56.398 56.400 -0.045 0.000 0.952 219 E CB 0.165 29.832 29.700 -0.055 0.000 1.031 219 E HN 0.622 nan 8.360 nan 0.000 0.476 220 T N 1.634 116.145 114.554 -0.072 0.000 2.908 220 T HA 0.045 4.395 4.350 0.000 0.000 0.301 220 T C 0.575 175.258 174.700 -0.028 0.000 1.019 220 T CA 0.134 62.183 62.100 -0.084 0.000 1.152 220 T CB 1.031 69.892 68.868 -0.010 0.000 0.966 220 T HN -0.183 nan 8.240 nan 0.000 0.540 221 V N 5.111 124.910 119.914 -0.192 0.000 2.572 221 V HA 0.081 4.201 4.120 0.000 0.000 0.291 221 V C 0.508 176.600 176.094 -0.003 0.000 1.039 221 V CA -0.346 61.883 62.300 -0.119 0.000 1.055 221 V CB 0.889 32.583 31.823 -0.214 0.000 0.969 221 V HN 0.646 nan 8.190 nan 0.000 0.482 222 V N 7.079 127.013 119.914 0.034 0.000 2.348 222 V HA 0.374 4.494 4.120 0.000 0.000 0.270 222 V C 0.062 176.191 176.094 0.059 0.000 1.037 222 V CA -0.167 62.145 62.300 0.021 0.000 0.872 222 V CB 1.065 32.913 31.823 0.043 0.000 1.002 222 V HN 0.906 nan 8.190 nan 0.000 0.464 223 M N 5.147 124.769 119.600 0.037 0.000 2.006 223 M HA 0.576 5.056 4.480 0.000 0.000 0.314 223 M C 0.516 176.843 176.300 0.045 0.000 0.926 223 M CA -0.355 54.978 55.300 0.057 0.000 0.906 223 M CB 0.751 33.385 32.600 0.058 0.000 1.422 223 M HN 0.748 nan 8.290 nan 0.000 0.397 224 G N 3.150 111.998 108.800 0.080 0.000 2.414 224 G HA2 0.500 4.460 3.960 0.000 0.000 0.236 224 G HA3 0.500 4.460 3.960 0.000 0.000 0.236 224 G C -0.708 174.210 174.900 0.030 0.000 1.293 224 G CA 0.016 45.160 45.100 0.072 0.000 0.869 224 G HN 0.888 nan 8.290 nan 0.000 0.556 225 A N 1.067 123.691 122.820 -0.325 0.000 2.587 225 A HA 0.859 5.179 4.320 0.000 0.000 0.293 225 A C 0.244 177.189 177.584 -1.064 0.000 1.087 225 A CA 0.239 51.962 52.037 -0.523 0.000 0.692 225 A CB 1.290 20.041 19.000 -0.415 0.000 1.291 225 A HN 2.537 nan 8.150 nan 0.000 0.407 226 S N -0.916 114.223 115.700 -0.935 0.000 3.131 226 S HA -0.033 4.437 4.470 0.000 0.000 0.767 226 S C -1.040 173.021 174.600 -0.899 0.000 0.744 226 S CA 0.430 58.161 58.200 -0.781 0.000 1.466 226 S CB -1.447 61.252 63.200 -0.835 0.000 1.035 226 S HN 1.498 nan 8.310 nan 0.000 0.730 227 F N 4.928 124.816 119.950 -0.104 0.000 2.556 227 F HA 0.634 5.161 4.527 0.000 0.000 0.314 227 F C 1.246 177.026 175.800 -0.034 0.000 1.106 227 F CA -1.055 56.907 58.000 -0.063 0.000 0.911 227 F CB 1.520 40.479 39.000 -0.068 0.000 1.190 227 F HN 0.401 nan 8.300 nan 0.000 0.448 228 R N 1.142 121.741 120.500 0.164 0.000 2.206 228 R HA 0.196 4.536 4.340 0.000 0.000 0.198 228 R C -0.468 175.888 176.300 0.093 0.000 0.986 228 R CA 0.281 56.441 56.100 0.100 0.000 1.029 228 R CB -0.260 30.083 30.300 0.071 0.000 0.966 228 R HN 0.868 nan 8.270 nan 0.000 0.487 229 N N -2.021 116.743 118.700 0.108 0.000 2.927 229 N HA 0.099 4.839 4.740 0.000 0.000 0.248 229 N C 0.144 175.663 175.510 0.014 0.000 1.443 229 N CA -0.674 52.409 53.050 0.054 0.000 0.870 229 N CB 0.443 38.960 38.487 0.049 0.000 1.444 229 N HN -0.176 nan 8.380 nan 0.000 0.519 230 I N -0.191 120.366 120.570 -0.023 0.000 2.546 230 I HA 0.021 4.191 4.170 0.000 0.000 0.255 230 I C 1.825 177.902 176.117 -0.067 0.000 1.163 230 I CA 1.420 62.676 61.300 -0.072 0.000 1.457 230 I CB -0.438 37.527 38.000 -0.058 0.000 1.092 230 I HN 0.855 nan 8.210 nan 0.000 0.434 231 G N 0.361 109.147 108.800 -0.023 0.000 2.440 231 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 231 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 231 G C 1.434 176.326 174.900 -0.012 0.000 1.154 231 G CA 0.883 45.976 45.100 -0.012 0.000 0.767 231 G HN 0.472 nan 8.290 nan 0.000 0.552 232 E N -0.043 120.167 120.200 0.016 0.000 2.077 232 E HA -0.082 4.268 4.350 0.000 0.000 0.193 232 E C 2.517 179.101 176.600 -0.026 0.000 0.989 232 E CA 0.743 57.183 56.400 0.067 0.000 0.800 232 E CB -0.156 29.687 29.700 0.238 0.000 0.746 232 E HN 0.513 nan 8.360 nan 0.000 0.452 233 I N 0.965 121.393 120.570 -0.236 0.000 2.179 233 I HA -0.285 3.885 4.170 0.000 0.000 0.242 233 I C 2.305 178.298 176.117 -0.205 0.000 1.088 233 I CA 1.031 62.070 61.300 -0.435 0.000 1.357 233 I CB -0.217 37.433 38.000 -0.583 0.000 1.051 233 I HN 0.103 nan 8.210 nan 0.000 0.409 234 L N 0.126 121.269 121.223 -0.134 0.000 2.131 234 L HA -0.204 4.136 4.340 0.000 0.000 0.210 234 L C 2.438 179.267 176.870 -0.069 0.000 1.092 234 L CA 1.098 55.890 54.840 -0.080 0.000 0.759 234 L CB -0.542 41.485 42.059 -0.054 0.000 0.903 234 L HN 0.206 nan 8.230 nan 0.000 0.435 235 E N 0.458 120.624 120.200 -0.057 0.000 2.338 235 E HA -0.111 4.239 4.350 0.000 0.000 0.197 235 E C 1.695 178.255 176.600 -0.067 0.000 1.007 235 E CA 0.840 57.211 56.400 -0.049 0.000 0.849 235 E CB 0.027 29.714 29.700 -0.021 0.000 0.774 235 E HN 0.431 nan 8.360 nan 0.000 0.506 236 L N -0.125 121.057 121.223 -0.069 0.000 2.700 236 L HA 0.393 4.733 4.340 0.000 0.000 0.234 236 L C 0.406 177.213 176.870 -0.105 0.000 1.156 236 L CA -0.383 54.407 54.840 -0.083 0.000 0.946 236 L CB 0.111 42.161 42.059 -0.014 0.000 1.216 236 L HN -0.012 nan 8.230 nan 0.000 0.493 237 A N 0.368 123.131 122.820 -0.096 0.000 2.548 237 A HA 0.399 4.719 4.320 0.000 0.000 0.247 237 A C 1.359 178.870 177.584 -0.121 0.000 1.067 237 A CA 1.007 53.009 52.037 -0.057 0.000 0.757 237 A CB -0.198 18.781 19.000 -0.034 0.000 0.996 237 A HN 0.610 nan 8.150 nan 0.000 0.504 238 G N 0.727 109.509 108.800 -0.030 0.000 2.278 238 G HA2 -0.208 3.752 3.960 0.000 0.000 0.210 238 G HA3 -0.208 3.752 3.960 0.000 0.000 0.210 238 G C 0.712 175.571 174.900 -0.069 0.000 1.000 238 G CA 0.045 45.115 45.100 -0.051 0.000 0.635 238 G HN 1.462 nan 8.290 nan 0.000 0.495 239 C N 2.100 121.328 119.300 -0.121 0.000 2.634 239 C HA 0.380 4.840 4.460 0.000 0.000 0.417 239 C C 2.105 177.168 174.990 0.122 0.000 1.334 239 C CA 0.808 59.806 59.018 -0.034 0.000 1.829 239 C CB -0.157 27.576 27.740 -0.011 0.000 2.665 239 C HN 0.539 nan 8.230 nan 0.000 0.614 240 D N 2.025 122.564 120.400 0.231 0.000 2.126 240 D HA -0.095 4.545 4.640 0.000 0.000 0.190 240 D C 0.920 177.284 176.300 0.106 0.000 1.001 240 D CA 1.683 55.783 54.000 0.167 0.000 0.841 240 D CB 0.017 40.896 40.800 0.132 0.000 0.949 240 D HN 0.676 nan 8.370 nan 0.000 0.446 241 R N -0.865 119.691 120.500 0.093 0.000 2.808 241 R HA 0.727 5.067 4.340 0.000 0.000 0.272 241 R C -0.843 175.502 176.300 0.075 0.000 0.995 241 R CA -0.767 55.377 56.100 0.074 0.000 0.917 241 R CB 2.105 32.448 30.300 0.072 0.000 1.217 241 R HN -0.070 nan 8.270 nan 0.000 0.471 242 L N 0.412 121.673 121.223 0.062 0.000 2.436 242 L HA 0.393 4.733 4.340 0.000 0.000 0.268 242 L C -0.513 176.407 176.870 0.084 0.000 0.974 242 L CA -0.695 54.199 54.840 0.091 0.000 0.826 242 L CB 2.545 44.613 42.059 0.014 0.000 1.291 242 L HN 0.561 nan 8.230 nan 0.000 0.406 243 T N 4.342 118.981 114.554 0.142 0.000 2.767 243 T HA 0.751 5.101 4.350 0.000 0.000 0.284 243 T C -0.637 174.157 174.700 0.156 0.000 0.973 243 T CA -0.157 62.002 62.100 0.099 0.000 0.996 243 T CB 0.195 69.099 68.868 0.060 0.000 0.927 243 T HN 0.356 nan 8.240 nan 0.000 0.456 244 I N 3.799 124.408 120.570 0.065 0.000 2.533 244 I HA 0.555 4.725 4.170 0.000 0.000 0.290 244 I C 0.383 176.494 176.117 -0.009 0.000 1.056 244 I CA -1.338 59.986 61.300 0.039 0.000 1.057 244 I CB 1.978 39.912 38.000 -0.109 0.000 1.240 244 I HN 0.701 nan 8.210 nan 0.000 0.423 245 A N 6.827 129.656 122.820 0.016 0.000 2.386 245 A HA 0.416 4.736 4.320 0.000 0.000 0.248 245 A C -1.805 175.736 177.584 -0.071 0.000 1.082 245 A CA -0.992 51.042 52.037 -0.006 0.000 0.789 245 A CB -0.153 18.861 19.000 0.023 0.000 1.025 245 A HN 0.583 nan 8.150 nan 0.000 0.490 246 P HA -0.147 nan 4.420 nan 0.000 0.216 246 P C 1.482 178.736 177.300 -0.077 0.000 1.150 246 P CA 2.059 65.114 63.100 -0.074 0.000 0.843 246 P CB 0.011 31.762 31.700 0.085 0.000 0.787 247 T N -0.709 113.832 114.554 -0.022 0.000 2.788 247 T HA -0.091 4.260 4.350 0.000 0.000 0.268 247 T C 1.645 176.319 174.700 -0.045 0.000 1.044 247 T CA 1.077 63.172 62.100 -0.007 0.000 1.139 247 T CB -0.692 68.182 68.868 0.011 0.000 0.867 247 T HN 0.107 nan 8.240 nan 0.000 0.454 248 L N 0.021 121.198 121.223 -0.077 0.000 2.270 248 L HA 0.163 4.503 4.340 0.000 0.000 0.210 248 L C 2.297 179.059 176.870 -0.179 0.000 1.104 248 L CA 0.430 55.209 54.840 -0.101 0.000 0.804 248 L CB -0.446 41.563 42.059 -0.084 0.000 0.937 248 L HN 0.228 nan 8.230 nan 0.000 0.450 249 L N 0.244 121.284 121.223 -0.305 0.000 2.042 249 L HA -0.266 4.074 4.340 0.000 0.000 0.210 249 L C 2.702 179.346 176.870 -0.377 0.000 1.076 249 L CA 1.495 56.020 54.840 -0.524 0.000 0.749 249 L CB -0.512 40.860 42.059 -1.145 0.000 0.893 249 L HN 0.270 nan 8.230 nan 0.000 0.432 250 K N 0.502 120.778 120.400 -0.207 0.000 2.026 250 K HA -0.218 4.103 4.320 0.000 0.000 0.208 250 K C 1.941 178.558 176.600 0.029 0.000 1.048 250 K CA 1.677 58.010 56.287 0.076 0.000 0.929 250 K CB -0.014 32.558 32.500 0.121 0.000 0.713 250 K HN 0.336 nan 8.250 nan 0.000 0.439 251 E N 0.584 120.773 120.200 -0.019 0.000 2.077 251 E HA -0.199 4.151 4.350 0.000 0.000 0.193 251 E C 2.148 178.734 176.600 -0.024 0.000 0.989 251 E CA 1.270 57.661 56.400 -0.016 0.000 0.800 251 E CB -0.103 29.581 29.700 -0.027 0.000 0.746 251 E HN 0.313 nan 8.360 nan 0.000 0.452 252 L N 0.561 121.751 121.223 -0.054 0.000 2.046 252 L HA -0.176 4.164 4.340 0.000 0.000 0.208 252 L C 2.585 179.448 176.870 -0.012 0.000 1.077 252 L CA 1.094 55.904 54.840 -0.050 0.000 0.747 252 L CB -0.423 41.582 42.059 -0.089 0.000 0.896 252 L HN 0.137 nan 8.230 nan 0.000 0.432 253 A N -0.773 122.058 122.820 0.019 0.000 1.969 253 A HA -0.148 4.172 4.320 0.000 0.000 0.218 253 A C 2.110 179.722 177.584 0.047 0.000 1.169 253 A CA 1.271 53.347 52.037 0.065 0.000 0.635 253 A CB -0.234 18.866 19.000 0.167 0.000 0.810 253 A HN 0.342 nan 8.150 nan 0.000 0.445 254 E N 0.506 120.729 120.200 0.038 0.000 2.442 254 E HA 0.068 4.418 4.350 0.000 0.000 0.195 254 E C -0.108 176.501 176.600 0.015 0.000 1.030 254 E CA 0.132 56.548 56.400 0.027 0.000 0.869 254 E CB 0.086 29.803 29.700 0.028 0.000 0.857 254 E HN 0.390 nan 8.360 nan 0.000 0.505 255 S N 1.720 117.425 115.700 0.008 0.000 2.452 255 S HA 0.110 4.580 4.470 0.000 0.000 0.284 255 S C 0.104 174.706 174.600 0.003 0.000 1.171 255 S CA -0.418 57.783 58.200 0.003 0.000 1.064 255 S CB 1.756 64.953 63.200 -0.005 0.000 0.967 255 S HN 0.101 nan 8.310 nan 0.000 0.484 256 E N 2.058 122.260 120.200 0.004 0.000 2.343 256 E HA 0.506 4.856 4.350 0.000 0.000 0.269 256 E C 0.078 176.681 176.600 0.004 0.000 1.047 256 E CA -0.057 56.346 56.400 0.004 0.000 0.874 256 E CB 1.205 30.907 29.700 0.004 0.000 1.033 256 E HN 0.935 nan 8.360 nan 0.000 0.409 257 G N 1.590 110.394 108.800 0.005 0.000 2.931 257 G HA2 0.220 4.180 3.960 0.000 0.000 0.675 257 G HA3 0.220 4.180 3.960 0.000 0.000 0.675 257 G C -0.655 174.253 174.900 0.013 0.000 1.339 257 G CA -0.420 44.685 45.100 0.008 0.000 0.866 257 G HN 0.633 nan 8.290 nan 0.000 0.616 258 A N 2.005 124.836 122.820 0.019 0.000 2.445 258 A HA 0.757 5.078 4.320 0.000 0.000 0.242 258 A C 0.923 178.537 177.584 0.051 0.000 1.075 258 A CA 0.460 52.517 52.037 0.033 0.000 0.777 258 A CB 0.198 19.219 19.000 0.035 0.000 1.013 258 A HN 2.136 nan 8.150 nan 0.000 0.493 259 I N -1.348 119.277 120.570 0.092 0.000 2.797 259 I HA 0.684 4.854 4.170 0.000 0.000 0.307 259 I C -0.339 175.874 176.117 0.159 0.000 1.033 259 I CA -0.772 60.589 61.300 0.102 0.000 1.071 259 I CB 1.913 39.969 38.000 0.094 0.000 1.255 259 I HN 0.659 nan 8.210 nan 0.000 0.445 260 E N 2.731 122.947 120.200 0.027 0.000 2.248 260 E HA 0.349 4.699 4.350 0.000 0.000 0.272 260 E C -0.766 175.600 176.600 -0.390 0.000 1.008 260 E CA -0.955 55.380 56.400 -0.109 0.000 0.856 260 E CB 1.599 31.242 29.700 -0.095 0.000 1.120 260 E HN 0.454 nan 8.360 nan 0.000 0.397 261 R N 1.916 121.926 120.500 -0.817 0.000 2.489 261 R HA 0.014 4.354 4.340 0.000 0.000 0.287 261 R C 0.456 176.527 176.300 -0.382 0.000 1.053 261 R CA 0.320 55.895 56.100 -0.875 0.000 1.036 261 R CB 0.406 30.149 30.300 -0.928 0.000 0.966 261 R HN 0.445 nan 8.270 nan 0.000 0.432 262 K N 3.559 123.789 120.400 -0.283 0.000 2.399 262 K HA 0.085 4.405 4.320 0.000 0.000 0.196 262 K C -0.265 176.235 176.600 -0.167 0.000 1.103 262 K CA 0.013 56.193 56.287 -0.179 0.000 0.986 262 K CB 0.411 32.829 32.500 -0.137 0.000 0.952 262 K HN 0.315 nan 8.250 nan 0.000 0.541 263 L N 1.582 122.672 121.223 -0.222 0.000 2.345 263 L HA 0.347 4.687 4.340 0.000 0.000 0.274 263 L C -1.226 175.482 176.870 -0.271 0.000 0.999 263 L CA -0.025 54.634 54.840 -0.302 0.000 0.849 263 L CB 1.540 43.318 42.059 -0.469 0.000 1.220 263 L HN -0.110 nan 8.230 nan 0.000 0.422 264 S N 3.187 118.849 115.700 -0.064 0.000 2.588 264 S HA 0.539 5.009 4.470 0.000 0.000 0.275 264 S C -1.767 173.032 174.600 0.331 0.000 1.130 264 S CA -0.499 57.792 58.200 0.153 0.000 0.855 264 S CB 1.655 64.887 63.200 0.054 0.000 1.116 264 S HN 0.421 nan 8.310 nan 0.000 0.472 265 Y N 1.419 121.877 120.300 0.264 0.000 2.352 265 Y HA 0.649 5.199 4.550 0.000 0.000 0.339 265 Y C -0.806 175.141 175.900 0.077 0.000 0.992 265 Y CA -0.159 58.041 58.100 0.165 0.000 1.100 265 Y CB 1.366 39.890 38.460 0.107 0.000 1.192 265 Y HN 0.588 nan 8.280 nan 0.000 0.458 266 T N 4.755 118.827 114.554 -0.804 0.000 2.928 266 T HA 0.782 5.132 4.350 0.000 0.000 0.296 266 T C -0.472 173.697 174.700 -0.886 0.000 1.000 266 T CA -0.300 61.377 62.100 -0.704 0.000 0.989 266 T CB 1.217 69.912 68.868 -0.288 0.000 1.005 266 T HN 1.134 nan 8.240 nan 0.000 0.442 267 G N 1.492 109.846 108.800 -0.743 0.000 2.324 267 G HA2 0.397 4.357 3.960 0.000 0.000 0.293 267 G HA3 0.397 4.357 3.960 0.000 0.000 0.293 267 G C -1.905 172.958 174.900 -0.060 0.000 1.297 267 G CA -0.895 44.001 45.100 -0.340 0.000 0.853 267 G HN 0.725 nan 8.290 nan 0.000 0.535 268 E N 0.114 120.327 120.200 0.022 0.000 2.194 268 E HA 0.470 4.820 4.350 0.000 0.000 0.284 268 E C 0.157 176.798 176.600 0.069 0.000 1.035 268 E CA -0.527 55.897 56.400 0.041 0.000 0.836 268 E CB 1.198 30.900 29.700 0.003 0.000 1.070 268 E HN 0.327 nan 8.360 nan 0.000 0.401 269 V N 5.372 125.315 119.914 0.048 0.000 2.655 269 V HA 0.002 4.122 4.120 0.000 0.000 0.300 269 V C 0.403 176.417 176.094 -0.132 0.000 1.044 269 V CA 0.451 62.708 62.300 -0.073 0.000 1.095 269 V CB 0.678 32.443 31.823 -0.097 0.000 0.952 269 V HN 0.666 nan 8.190 nan 0.000 0.485 270 K N 3.157 123.400 120.400 -0.261 0.000 2.156 270 K HA 0.743 5.064 4.320 0.000 0.000 0.250 270 K C -0.021 176.502 176.600 -0.127 0.000 0.955 270 K CA -0.609 55.553 56.287 -0.208 0.000 0.855 270 K CB 1.705 34.022 32.500 -0.305 0.000 1.101 270 K HN 0.767 nan 8.250 nan 0.000 0.434 271 A N 2.147 124.950 122.820 -0.029 0.000 2.483 271 A HA 0.079 4.399 4.320 0.000 0.000 0.238 271 A C -0.068 177.585 177.584 0.115 0.000 1.070 271 A CA 0.107 52.153 52.037 0.015 0.000 0.770 271 A CB 0.098 19.110 19.000 0.020 0.000 1.008 271 A HN 0.675 nan 8.150 nan 0.000 0.497 272 R N 1.568 122.102 120.500 0.057 0.000 2.531 272 R HA 0.418 4.758 4.340 0.000 0.000 0.273 272 R C -1.896 174.453 176.300 0.081 0.000 1.070 272 R CA -1.173 54.965 56.100 0.062 0.000 1.112 272 R CB 0.130 30.423 30.300 -0.010 0.000 1.049 272 R HN 0.689 nan 8.270 nan 0.000 0.508 273 P HA 0.172 nan 4.420 nan 0.000 0.279 273 P C -0.905 176.453 177.300 0.096 0.000 1.282 273 P CA -0.582 62.583 63.100 0.108 0.000 0.788 273 P CB 0.453 32.237 31.700 0.140 0.000 1.139 274 A N 0.927 123.800 122.820 0.087 0.000 2.507 274 A HA 0.076 4.396 4.320 0.000 0.000 0.235 274 A C 0.671 178.313 177.584 0.097 0.000 1.070 274 A CA -0.148 51.937 52.037 0.080 0.000 0.768 274 A CB -0.352 18.689 19.000 0.070 0.000 1.011 274 A HN 0.452 nan 8.150 nan 0.000 0.502 275 R N 0.422 120.977 120.500 0.091 0.000 2.640 275 R HA 0.054 4.394 4.340 0.000 0.000 0.270 275 R C 0.132 176.508 176.300 0.127 0.000 1.024 275 R CA 0.076 56.238 56.100 0.104 0.000 1.085 275 R CB 0.236 30.591 30.300 0.093 0.000 0.963 275 R HN 0.723 nan 8.270 nan 0.000 0.426 276 I N 2.682 123.344 120.570 0.154 0.000 2.618 276 I HA -0.069 4.101 4.170 0.000 0.000 0.284 276 I C 0.882 177.123 176.117 0.206 0.000 1.146 276 I CA 0.347 61.756 61.300 0.182 0.000 1.425 276 I CB 0.793 38.927 38.000 0.223 0.000 1.383 276 I HN 0.701 nan 8.210 nan 0.000 0.562 277 T N 2.101 116.728 114.554 0.121 0.000 2.849 277 T HA 0.124 4.474 4.350 0.000 0.000 0.284 277 T C 0.978 175.563 174.700 -0.193 0.000 1.004 277 T CA -0.347 61.782 62.100 0.049 0.000 1.021 277 T CB 1.335 70.212 68.868 0.014 0.000 1.013 277 T HN 0.787 nan 8.240 nan 0.000 0.527 278 E N 0.536 120.437 120.200 -0.498 0.000 2.085 278 E HA -0.171 4.179 4.350 0.000 0.000 0.194 278 E C 2.142 178.447 176.600 -0.491 0.000 0.994 278 E CA 1.523 57.210 56.400 -1.189 0.000 0.801 278 E CB -0.305 28.745 29.700 -1.084 0.000 0.743 278 E HN 0.705 nan 8.360 nan 0.000 0.453 279 S N 0.530 116.093 115.700 -0.228 0.000 2.368 279 S HA -0.170 4.300 4.470 0.000 0.000 0.225 279 S C 1.741 176.354 174.600 0.022 0.000 1.030 279 S CA 1.390 59.542 58.200 -0.079 0.000 0.999 279 S CB -0.238 62.932 63.200 -0.050 0.000 0.844 279 S HN 0.332 nan 8.310 nan 0.000 0.459 280 E N 0.280 120.500 120.200 0.034 0.000 2.077 280 E HA -0.137 4.213 4.350 0.000 0.000 0.193 280 E C 1.767 178.469 176.600 0.170 0.000 0.989 280 E CA 1.098 57.574 56.400 0.126 0.000 0.800 280 E CB -0.240 29.527 29.700 0.111 0.000 0.746 280 E HN 0.555 nan 8.360 nan 0.000 0.452 281 F N 1.408 121.330 119.950 -0.047 0.000 2.095 281 F HA -0.211 4.316 4.527 0.000 0.000 0.298 281 F C 1.853 177.660 175.800 0.011 0.000 1.104 281 F CA 1.402 59.388 58.000 -0.022 0.000 1.232 281 F CB -0.125 38.802 39.000 -0.121 0.000 0.987 281 F HN -0.085 nan 8.300 nan 0.000 0.475 282 L N -0.557 120.678 121.223 0.020 0.000 2.046 282 L HA -0.246 4.094 4.340 0.000 0.000 0.208 282 L C 2.561 179.413 176.870 -0.030 0.000 1.077 282 L CA 1.503 56.325 54.840 -0.031 0.000 0.747 282 L CB -1.087 41.000 42.059 0.046 0.000 0.896 282 L HN 0.520 nan 8.230 nan 0.000 0.432 283 W N 1.400 122.649 121.300 -0.084 0.000 2.333 283 W HA -0.250 4.411 4.660 0.000 0.000 0.316 283 W C 2.242 178.710 176.519 -0.085 0.000 1.215 283 W CA 1.761 59.066 57.345 -0.068 0.000 1.278 283 W CB -0.209 29.223 29.460 -0.045 0.000 1.154 283 W HN 0.269 nan 8.180 nan 0.000 0.486 284 Q N -1.113 118.589 119.800 -0.163 0.000 2.123 284 Q HA -0.255 4.085 4.340 0.000 0.000 0.199 284 Q C 2.103 177.920 176.000 -0.305 0.000 0.966 284 Q CA 1.820 57.486 55.803 -0.228 0.000 0.845 284 Q CB -0.563 28.181 28.738 0.009 0.000 0.907 284 Q HN 0.412 nan 8.270 nan 0.000 0.439 285 H N 1.283 120.076 119.070 -0.462 0.000 2.321 285 H HA -0.036 4.520 4.556 0.000 0.000 0.300 285 H C 1.527 176.635 175.328 -0.366 0.000 1.087 285 H CA 1.599 57.373 56.048 -0.457 0.000 1.319 285 H CB 0.102 29.467 29.762 -0.662 0.000 1.379 285 H HN 0.144 nan 8.280 nan 0.000 0.501 286 N N 0.293 118.743 118.700 -0.416 0.000 2.550 286 N HA -0.097 4.643 4.740 0.000 0.000 0.186 286 N C 1.178 176.374 175.510 -0.522 0.000 1.110 286 N CA 0.319 53.108 53.050 -0.435 0.000 0.912 286 N CB 0.110 38.426 38.487 -0.285 0.000 0.968 286 N HN 0.530 nan 8.380 nan 0.000 0.448 287 Q N 0.447 119.883 119.800 -0.607 0.000 2.364 287 Q HA -0.053 4.287 4.340 0.000 0.000 0.207 287 Q C -0.032 175.749 176.000 -0.364 0.000 0.970 287 Q CA 0.735 56.227 55.803 -0.518 0.000 0.888 287 Q CB -0.040 28.408 28.738 -0.483 0.000 0.951 287 Q HN 0.251 nan 8.270 nan 0.000 0.469 288 D N 0.462 120.619 120.400 -0.406 0.000 2.485 288 D HA 0.111 4.751 4.640 0.000 0.000 0.229 288 D C -1.808 174.210 176.300 -0.470 0.000 1.101 288 D CA -2.144 51.624 54.000 -0.387 0.000 0.906 288 D CB 1.371 41.951 40.800 -0.366 0.000 1.019 288 D HN -0.074 nan 8.370 nan 0.000 0.516 289 P HA -0.166 nan 4.420 nan 0.000 0.218 289 P C 1.695 178.598 177.300 -0.661 0.000 1.149 289 P CA 0.498 63.373 63.100 -0.375 0.000 0.817 289 P CB 0.251 31.870 31.700 -0.134 0.000 0.785 290 M N 0.528 119.372 119.600 -1.261 0.000 2.086 290 M HA -0.120 4.360 4.480 0.000 0.000 0.261 290 M C 2.005 177.712 176.300 -0.988 0.000 1.067 290 M CA 2.317 56.483 55.300 -1.890 0.000 1.116 290 M CB -1.269 30.238 32.600 -1.821 0.000 1.348 290 M HN -0.084 nan 8.290 nan 0.000 0.407 291 A N -0.239 122.179 122.820 -0.669 0.000 1.930 291 A HA -0.080 4.241 4.320 0.000 0.000 0.217 291 A C 2.232 179.557 177.584 -0.432 0.000 1.175 291 A CA 1.767 53.529 52.037 -0.459 0.000 0.627 291 A CB -1.127 17.683 19.000 -0.316 0.000 0.815 291 A HN 0.407 nan 8.150 nan 0.000 0.443 292 V N 0.741 120.347 119.914 -0.513 0.000 2.252 292 V HA -0.309 3.811 4.120 0.000 0.000 0.249 292 V C 2.278 178.269 176.094 -0.172 0.000 1.056 292 V CA 2.524 64.649 62.300 -0.292 0.000 1.022 292 V CB -0.803 30.852 31.823 -0.281 0.000 0.641 292 V HN 0.521 nan 8.190 nan 0.000 0.445 293 D N -0.338 119.921 120.400 -0.235 0.000 2.084 293 D HA -0.110 4.530 4.640 0.000 0.000 0.196 293 D C 2.289 178.457 176.300 -0.220 0.000 0.985 293 D CA 1.075 54.991 54.000 -0.140 0.000 0.826 293 D CB -0.258 40.547 40.800 0.007 0.000 0.978 293 D HN 0.286 nan 8.370 nan 0.000 0.456 294 K N 0.390 120.506 120.400 -0.473 0.000 2.155 294 K HA -0.021 4.299 4.320 0.000 0.000 0.203 294 K C 2.078 178.341 176.600 -0.562 0.000 1.052 294 K CA 0.060 55.926 56.287 -0.703 0.000 0.948 294 K CB -0.538 31.109 32.500 -1.421 0.000 0.728 294 K HN 0.145 nan 8.250 nan 0.000 0.448 295 L N 1.283 122.305 121.223 -0.336 0.000 2.017 295 L HA -0.060 4.280 4.340 0.000 0.000 0.208 295 L C 2.153 179.040 176.870 0.027 0.000 1.073 295 L CA 2.017 56.883 54.840 0.044 0.000 0.745 295 L CB -0.917 41.266 42.059 0.206 0.000 0.894 295 L HN 0.125 nan 8.230 nan 0.000 0.432 296 A N -0.887 121.955 122.820 0.036 0.000 1.902 296 A HA -0.252 4.068 4.320 0.000 0.000 0.217 296 A C 2.342 179.940 177.584 0.023 0.000 1.181 296 A CA 1.753 53.841 52.037 0.085 0.000 0.623 296 A CB -0.773 18.274 19.000 0.079 0.000 0.818 296 A HN 0.643 nan 8.150 nan 0.000 0.443 297 E N -0.449 119.724 120.200 -0.044 0.000 2.077 297 E HA -0.136 4.214 4.350 0.000 0.000 0.193 297 E C 2.088 178.625 176.600 -0.105 0.000 0.989 297 E CA 1.115 57.477 56.400 -0.063 0.000 0.800 297 E CB -0.416 29.235 29.700 -0.081 0.000 0.746 297 E HN 0.508 nan 8.360 nan 0.000 0.452 298 G N 1.248 109.960 108.800 -0.147 0.000 2.422 298 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 298 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 298 G C 1.612 176.326 174.900 -0.311 0.000 1.146 298 G CA 0.765 45.688 45.100 -0.296 0.000 0.769 298 G HN 0.240 nan 8.290 nan 0.000 0.547 299 I N 0.131 120.650 120.570 -0.085 0.000 2.179 299 I HA -0.172 3.998 4.170 0.000 0.000 0.242 299 I C 3.055 179.207 176.117 0.058 0.000 1.088 299 I CA 1.016 62.336 61.300 0.034 0.000 1.357 299 I CB -0.210 37.823 38.000 0.055 0.000 1.051 299 I HN 0.084 nan 8.210 nan 0.000 0.409 300 R N 0.859 121.381 120.500 0.036 0.000 2.091 300 R HA -0.196 4.144 4.340 0.000 0.000 0.238 300 R C 2.317 178.638 176.300 0.034 0.000 1.136 300 R CA 1.490 57.618 56.100 0.046 0.000 0.959 300 R CB -0.330 29.988 30.300 0.030 0.000 0.856 300 R HN 0.385 nan 8.270 nan 0.000 0.437 301 K N -0.293 120.087 120.400 -0.033 0.000 2.057 301 K HA -0.098 4.222 4.320 0.000 0.000 0.206 301 K C 1.925 178.580 176.600 0.091 0.000 1.050 301 K CA 1.246 57.517 56.287 -0.027 0.000 0.935 301 K CB -0.146 32.274 32.500 -0.133 0.000 0.715 301 K HN 0.036 nan 8.250 nan 0.000 0.439 302 F N 1.037 121.018 119.950 0.051 0.000 2.234 302 F HA -0.081 4.446 4.527 0.000 0.000 0.299 302 F C 2.417 178.241 175.800 0.040 0.000 1.087 302 F CA 0.637 58.665 58.000 0.046 0.000 1.340 302 F CB -0.998 38.027 39.000 0.042 0.000 1.031 302 F HN 0.022 nan 8.300 nan 0.000 0.500 303 A N 0.215 123.167 122.820 0.220 0.000 1.898 303 A HA -0.118 4.202 4.320 0.000 0.000 0.216 303 A C 2.323 179.973 177.584 0.110 0.000 1.181 303 A CA 1.350 53.472 52.037 0.140 0.000 0.620 303 A CB -1.009 18.060 19.000 0.116 0.000 0.819 303 A HN 0.332 nan 8.150 nan 0.000 0.442 304 I N 0.087 120.719 120.570 0.103 0.000 2.226 304 I HA -0.249 3.921 4.170 0.000 0.000 0.245 304 I C 1.782 177.951 176.117 0.088 0.000 1.100 304 I CA 1.489 62.837 61.300 0.081 0.000 1.374 304 I CB -0.406 37.633 38.000 0.065 0.000 1.057 304 I HN 0.284 nan 8.210 nan 0.000 0.413 305 D N 0.201 120.673 120.400 0.121 0.000 2.144 305 D HA -0.230 4.410 4.640 0.000 0.000 0.199 305 D C 2.090 178.441 176.300 0.085 0.000 0.984 305 D CA 1.155 55.223 54.000 0.113 0.000 0.834 305 D CB -0.221 40.676 40.800 0.162 0.000 0.955 305 D HN 0.295 nan 8.370 nan 0.000 0.465 306 Q N 1.102 120.954 119.800 0.087 0.000 2.084 306 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 306 Q C 1.794 177.825 176.000 0.052 0.000 0.978 306 Q CA 1.417 57.255 55.803 0.060 0.000 0.844 306 Q CB -0.049 28.725 28.738 0.061 0.000 0.898 306 Q HN 0.335 nan 8.270 nan 0.000 0.426 307 E N -0.314 119.920 120.200 0.057 0.000 2.110 307 E HA -0.177 4.173 4.350 0.000 0.000 0.193 307 E C 1.933 178.559 176.600 0.043 0.000 0.988 307 E CA 1.110 57.538 56.400 0.047 0.000 0.804 307 E CB -0.014 29.714 29.700 0.047 0.000 0.745 307 E HN 0.291 nan 8.360 nan 0.000 0.458 308 K N 0.561 120.989 120.400 0.047 0.000 2.057 308 K HA -0.110 4.210 4.320 0.000 0.000 0.207 308 K C 2.196 178.819 176.600 0.039 0.000 1.049 308 K CA 0.844 57.156 56.287 0.042 0.000 0.931 308 K CB -0.105 32.422 32.500 0.046 0.000 0.714 308 K HN 0.095 nan 8.250 nan 0.000 0.440 309 L N 1.179 122.426 121.223 0.041 0.000 2.046 309 L HA -0.214 4.126 4.340 0.000 0.000 0.208 309 L C 2.275 179.166 176.870 0.034 0.000 1.077 309 L CA 1.423 56.285 54.840 0.037 0.000 0.747 309 L CB -0.332 41.747 42.059 0.033 0.000 0.896 309 L HN 0.236 nan 8.230 nan 0.000 0.432 310 E N -0.199 120.022 120.200 0.035 0.000 2.110 310 E HA -0.266 4.084 4.350 0.000 0.000 0.193 310 E C 2.058 178.676 176.600 0.030 0.000 0.988 310 E CA 0.996 57.416 56.400 0.033 0.000 0.804 310 E CB 0.020 29.739 29.700 0.033 0.000 0.745 310 E HN 0.183 nan 8.360 nan 0.000 0.458 311 K N 1.502 121.920 120.400 0.030 0.000 2.026 311 K HA -0.130 4.190 4.320 0.000 0.000 0.208 311 K C 1.995 178.611 176.600 0.027 0.000 1.048 311 K CA 1.320 57.623 56.287 0.027 0.000 0.929 311 K CB -0.337 32.180 32.500 0.027 0.000 0.713 311 K HN 0.080 nan 8.250 nan 0.000 0.439 312 M N -0.145 119.472 119.600 0.029 0.000 2.080 312 M HA -0.180 4.300 4.480 0.000 0.000 0.260 312 M C 1.523 177.840 176.300 0.029 0.000 1.068 312 M CA 1.661 56.978 55.300 0.029 0.000 1.109 312 M CB -0.100 32.519 32.600 0.032 0.000 1.342 312 M HN 0.130 nan 8.290 nan 0.000 0.405 313 I N 0.362 120.951 120.570 0.031 0.000 2.202 313 I HA -0.152 4.019 4.170 0.000 0.000 0.242 313 I C 2.676 178.811 176.117 0.029 0.000 1.091 313 I CA 1.672 62.992 61.300 0.033 0.000 1.368 313 I CB -2.204 35.818 38.000 0.037 0.000 1.058 313 I HN 0.428 nan 8.210 nan 0.000 0.410 314 G N 0.661 109.477 108.800 0.027 0.000 2.442 314 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 314 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 314 G C 1.223 176.135 174.900 0.020 0.000 1.141 314 G CA 0.777 45.890 45.100 0.023 0.000 0.763 314 G HN 0.316 nan 8.290 nan 0.000 0.554 315 D N 0.086 120.498 120.400 0.021 0.000 2.310 315 D HA 0.004 4.644 4.640 0.000 0.000 0.212 315 D C 2.319 178.630 176.300 0.019 0.000 0.965 315 D CA 0.384 54.395 54.000 0.019 0.000 0.879 315 D CB 0.040 40.852 40.800 0.019 0.000 0.921 315 D HN 0.341 nan 8.370 nan 0.000 0.510 316 L N -0.263 120.973 121.223 0.021 0.000 2.554 316 L HA 0.165 4.505 4.340 0.000 0.000 0.225 316 L C 1.038 177.919 176.870 0.019 0.000 1.104 316 L CA -0.068 54.785 54.840 0.021 0.000 0.866 316 L CB 0.189 42.264 42.059 0.026 0.000 1.047 316 L HN -0.078 nan 8.230 nan 0.000 0.468 317 L N 0.000 121.234 121.223 0.018 0.000 2.949 317 L HA 0.000 4.340 4.340 0.000 0.000 0.249 317 L CA 0.000 54.849 54.840 0.014 0.000 0.813 317 L CB 0.000 42.067 42.059 0.013 0.000 0.961 317 L HN 0.000 nan 8.230 nan 0.000 0.502