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 1zsv_1_B DATA FIRST_RESID 2 DATA SEQUENCE SMTKTWTLKK HFVGYPTNSD FELKTSELPP LKNGEVLLEA LFLTVDPYMR DATA SEQUENCE VAAKRLKEGD TMMGQQVAKV VESKNVALPK GTIVLASPGW TTHSISDGKD DATA SEQUENCE LEKLLTEWPD TIPLSLALGT VGMPGLTAYF GLLEICGVKG GETVMVNAAA DATA SEQUENCE GAVGSVVGQI AKLKGCKVVG AVGSDEKVAY LQKLGFDVVF NYKTVESLEE DATA SEQUENCE TLKKASPDGY DCYFDNVGGE FSNTVIGQMK KFGRIAICGA ISTYNRTGPL DATA SEQUENCE PPGPPPEIVI YQELRMEAFV VYRWQGDARQ KALKDLLKWV LEGKIQYKEY DATA SEQUENCE IIEGFENMPA AFMGMLKGDN LGKTIVKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.511 174.600 -0.149 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 2 S CB 0.000 63.123 63.200 -0.128 0.000 0.593 3 M N 2.293 121.765 119.600 -0.213 0.000 2.598 3 M HA 0.718 5.197 4.480 -0.003 0.000 0.317 3 M C 0.182 176.318 176.300 -0.273 0.000 1.201 3 M CA -0.339 54.846 55.300 -0.192 0.000 0.971 3 M CB 1.575 34.082 32.600 -0.154 0.000 1.657 3 M HN 0.983 nan 8.290 nan 0.000 0.470 4 T N 0.941 115.404 114.554 -0.151 0.000 2.903 4 T HA 0.559 4.907 4.350 -0.003 0.000 0.299 4 T C -1.228 173.430 174.700 -0.071 0.000 1.093 4 T CA -0.752 61.295 62.100 -0.088 0.000 1.002 4 T CB 1.665 70.528 68.868 -0.009 0.000 1.127 4 T HN 0.605 nan 8.240 nan 0.000 0.488 5 K N 2.129 122.471 120.400 -0.096 0.000 2.182 5 K HA 0.699 5.017 4.320 -0.003 0.000 0.262 5 K C -0.902 175.718 176.600 0.033 0.000 0.957 5 K CA -0.781 55.470 56.287 -0.060 0.000 0.842 5 K CB 1.975 34.452 32.500 -0.039 0.000 1.099 5 K HN 0.523 nan 8.250 nan 0.000 0.438 6 T N 1.272 115.892 114.554 0.111 0.000 2.916 6 T HA 0.281 4.629 4.350 -0.003 0.000 0.298 6 T C -1.314 173.469 174.700 0.138 0.000 1.031 6 T CA -0.744 61.499 62.100 0.238 0.000 0.993 6 T CB 0.645 69.600 68.868 0.144 0.000 1.045 6 T HN 0.421 nan 8.240 nan 0.000 0.454 7 W N 3.243 124.757 121.300 0.357 0.000 2.332 7 W HA 0.454 5.112 4.660 -0.003 0.000 0.306 7 W C 0.929 177.515 176.519 0.112 0.000 1.149 7 W CA -0.582 56.897 57.345 0.224 0.000 1.271 7 W CB 0.976 30.617 29.460 0.302 0.000 1.243 7 W HN 0.691 nan 8.180 nan 0.000 0.459 8 T N 0.773 115.539 114.554 0.354 0.000 2.952 8 T HA 0.556 4.904 4.350 -0.003 0.000 0.286 8 T C -0.941 173.820 174.700 0.102 0.000 1.024 8 T CA -1.060 61.124 62.100 0.141 0.000 1.029 8 T CB 1.561 70.469 68.868 0.066 0.000 1.094 8 T HN 0.230 nan 8.240 nan 0.000 0.515 9 L N 1.913 123.075 121.223 -0.101 0.000 2.283 9 L HA 0.409 4.747 4.340 -0.003 0.000 0.287 9 L C 1.363 178.095 176.870 -0.231 0.000 1.073 9 L CA 0.090 54.766 54.840 -0.274 0.000 0.822 9 L CB 0.282 42.068 42.059 -0.456 0.000 1.186 9 L HN 0.803 nan 8.230 nan 0.000 0.436 10 K N 2.088 122.382 120.400 -0.177 0.000 2.076 10 K HA 0.047 4.365 4.320 -0.003 0.000 0.204 10 K C -0.231 176.249 176.600 -0.200 0.000 1.051 10 K CA 0.681 56.897 56.287 -0.119 0.000 0.949 10 K CB 0.372 32.859 32.500 -0.022 0.000 0.726 10 K HN 0.394 nan 8.250 nan 0.000 0.443 11 K N 0.247 120.471 120.400 -0.293 0.000 2.525 11 K HA 0.214 4.532 4.320 -0.003 0.000 0.254 11 K C -1.457 174.884 176.600 -0.432 0.000 0.934 11 K CA -0.796 55.325 56.287 -0.277 0.000 0.802 11 K CB 1.454 33.883 32.500 -0.119 0.000 1.295 11 K HN 0.190 nan 8.250 nan 0.000 0.433 12 H N 1.465 120.354 119.070 -0.302 0.000 2.928 12 H HA 0.162 4.717 4.556 -0.003 0.000 0.338 12 H C 0.187 175.359 175.328 -0.261 0.000 1.047 12 H CA 0.349 56.159 56.048 -0.396 0.000 1.435 12 H CB 0.123 29.745 29.762 -0.233 0.000 1.428 12 H HN 0.348 nan 8.280 nan 0.000 0.590 13 F N 1.611 121.586 119.950 0.040 0.000 2.495 13 F HA 0.079 4.605 4.527 -0.003 0.000 0.365 13 F C 0.648 176.459 175.800 0.019 0.000 1.090 13 F CA -0.352 57.648 58.000 0.001 0.000 1.235 13 F CB 0.171 39.177 39.000 0.011 0.000 1.119 13 F HN 0.085 nan 8.300 nan 0.000 0.562 14 V N 3.637 123.675 119.914 0.208 0.000 2.357 14 V HA 0.619 4.737 4.120 -0.003 0.000 0.284 14 V C 0.732 176.887 176.094 0.101 0.000 1.018 14 V CA -0.190 62.182 62.300 0.119 0.000 0.841 14 V CB 0.467 32.341 31.823 0.084 0.000 0.991 14 V HN 1.140 nan 8.190 nan 0.000 0.437 15 G N 5.082 113.914 108.800 0.053 0.000 2.629 15 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.313 15 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.313 15 G C -0.075 174.763 174.900 -0.103 0.000 1.217 15 G CA 0.600 45.682 45.100 -0.029 0.000 0.994 15 G HN 0.632 nan 8.290 nan 0.000 0.549 16 Y N 3.025 123.326 120.300 0.002 0.000 2.480 16 Y HA 0.419 4.968 4.550 -0.002 0.000 0.338 16 Y C -1.231 174.617 175.900 -0.088 0.000 1.220 16 Y CA -0.688 57.368 58.100 -0.073 0.000 1.430 16 Y CB 0.098 38.506 38.460 -0.086 0.000 1.311 16 Y HN 0.313 nan 8.280 nan 0.000 0.575 17 P HA 0.074 nan 4.420 nan 0.000 0.271 17 P C -0.347 177.010 177.300 0.094 0.000 1.233 17 P CA -0.151 62.857 63.100 -0.153 0.000 0.789 17 P CB 0.745 32.154 31.700 -0.486 0.000 0.951 18 T N -0.533 114.127 114.554 0.177 0.000 2.887 18 T HA 0.268 4.616 4.350 -0.003 0.000 0.292 18 T C 1.098 175.979 174.700 0.302 0.000 1.087 18 T CA -0.588 61.623 62.100 0.184 0.000 1.009 18 T CB 0.489 69.432 68.868 0.126 0.000 1.203 18 T HN 0.171 nan 8.240 nan 0.000 0.518 19 N N 0.729 119.576 118.700 0.246 0.000 2.205 19 N HA -0.109 4.629 4.740 -0.003 0.000 0.186 19 N C 1.849 177.575 175.510 0.359 0.000 1.015 19 N CA 1.608 54.837 53.050 0.298 0.000 0.862 19 N CB -0.067 38.514 38.487 0.157 0.000 0.986 19 N HN 0.589 nan 8.380 nan 0.000 0.429 20 S N -0.417 115.423 115.700 0.232 0.000 2.561 20 S HA 0.013 4.481 4.470 -0.003 0.000 0.225 20 S C 0.833 175.511 174.600 0.130 0.000 0.977 20 S CA 0.450 58.754 58.200 0.174 0.000 0.926 20 S CB 0.047 63.316 63.200 0.116 0.000 0.769 20 S HN 0.102 nan 8.310 nan 0.000 0.533 21 D N 0.600 121.057 120.400 0.095 0.000 2.349 21 D HA 0.237 4.875 4.640 -0.003 0.000 0.224 21 D C -0.494 175.625 176.300 -0.303 0.000 1.029 21 D CA 0.383 54.312 54.000 -0.119 0.000 0.879 21 D CB -0.047 40.694 40.800 -0.098 0.000 0.906 21 D HN 0.443 nan 8.370 nan 0.000 0.528 22 F N 0.175 120.238 119.950 0.188 0.000 2.577 22 F HA 0.408 4.933 4.527 -0.003 0.000 0.318 22 F C 0.293 176.297 175.800 0.340 0.000 1.065 22 F CA -1.106 57.036 58.000 0.237 0.000 0.929 22 F CB 2.208 41.302 39.000 0.158 0.000 1.237 22 F HN -0.401 nan 8.300 nan 0.000 0.468 23 E N 1.997 122.549 120.200 0.586 0.000 2.290 23 E HA 0.475 4.823 4.350 -0.003 0.000 0.274 23 E C -2.055 174.667 176.600 0.204 0.000 0.889 23 E CA -0.953 55.668 56.400 0.369 0.000 0.760 23 E CB 2.241 32.044 29.700 0.170 0.000 1.206 23 E HN 0.591 nan 8.360 nan 0.000 0.419 24 L N 4.092 125.215 121.223 -0.166 0.000 2.292 24 L HA 0.472 4.810 4.340 -0.003 0.000 0.284 24 L C -1.108 175.623 176.870 -0.231 0.000 1.065 24 L CA 0.131 54.617 54.840 -0.590 0.000 0.806 24 L CB 0.678 42.113 42.059 -1.041 0.000 1.175 24 L HN 0.458 nan 8.230 nan 0.000 0.431 25 K N 3.117 123.420 120.400 -0.161 0.000 2.371 25 K HA 0.605 4.923 4.320 -0.003 0.000 0.251 25 K C -0.954 175.607 176.600 -0.065 0.000 0.934 25 K CA -0.789 55.453 56.287 -0.075 0.000 0.798 25 K CB 1.998 34.481 32.500 -0.029 0.000 1.204 25 K HN 0.539 nan 8.250 nan 0.000 0.427 26 T N 0.515 115.037 114.554 -0.053 0.000 2.824 26 T HA 0.359 4.708 4.350 -0.003 0.000 0.280 26 T C -0.580 174.097 174.700 -0.039 0.000 0.995 26 T CA -0.624 61.447 62.100 -0.048 0.000 1.009 26 T CB 1.435 70.273 68.868 -0.050 0.000 0.955 26 T HN 0.450 nan 8.240 nan 0.000 0.452 27 S N 1.048 116.723 115.700 -0.041 0.000 2.540 27 S HA 0.646 5.114 4.470 -0.003 0.000 0.275 27 S C -0.537 174.035 174.600 -0.046 0.000 1.123 27 S CA -0.578 57.601 58.200 -0.034 0.000 0.907 27 S CB 1.132 64.320 63.200 -0.020 0.000 1.081 27 S HN 0.910 nan 8.310 nan 0.000 0.476 28 E N 3.114 123.288 120.200 -0.042 0.000 2.301 28 E HA 0.649 4.997 4.350 -0.003 0.000 0.275 28 E C -0.698 175.878 176.600 -0.041 0.000 1.030 28 E CA -0.456 55.914 56.400 -0.050 0.000 0.852 28 E CB 0.649 30.323 29.700 -0.043 0.000 1.060 28 E HN 0.703 nan 8.360 nan 0.000 0.401 29 L N 2.885 124.079 121.223 -0.048 0.000 2.334 29 L HA 0.517 4.855 4.340 -0.003 0.000 0.275 29 L C -1.802 175.051 176.870 -0.028 0.000 1.036 29 L CA -1.914 52.907 54.840 -0.033 0.000 0.807 29 L CB 1.935 43.975 42.059 -0.031 0.000 1.231 29 L HN 0.586 nan 8.230 nan 0.000 0.438 30 P HA 0.239 nan 4.420 nan 0.000 0.272 30 P C -2.607 174.683 177.300 -0.017 0.000 1.230 30 P CA -1.179 61.910 63.100 -0.017 0.000 0.788 30 P CB -0.394 31.299 31.700 -0.012 0.000 0.949 31 P HA 0.117 nan 4.420 nan 0.000 0.268 31 P C -0.246 177.047 177.300 -0.010 0.000 1.208 31 P CA 0.077 63.168 63.100 -0.014 0.000 0.777 31 P CB 0.252 31.943 31.700 -0.014 0.000 0.875 32 L N 2.122 123.340 121.223 -0.009 0.000 2.410 32 L HA 0.161 4.499 4.340 -0.003 0.000 0.273 32 L C 1.065 177.931 176.870 -0.006 0.000 1.152 32 L CA -0.096 54.740 54.840 -0.006 0.000 0.855 32 L CB -0.091 41.965 42.059 -0.005 0.000 1.129 32 L HN 0.320 nan 8.230 nan 0.000 0.463 33 K N 1.817 122.214 120.400 -0.005 0.000 2.120 33 K HA 0.175 4.494 4.320 -0.003 0.000 0.245 33 K C -0.055 176.542 176.600 -0.004 0.000 1.024 33 K CA -0.871 55.413 56.287 -0.005 0.000 0.906 33 K CB 0.343 32.840 32.500 -0.005 0.000 1.051 33 K HN 0.413 nan 8.250 nan 0.000 0.491 34 N N 0.661 119.359 118.700 -0.004 0.000 2.454 34 N HA 0.023 4.761 4.740 -0.003 0.000 0.260 34 N C 0.838 176.346 175.510 -0.003 0.000 1.218 34 N CA 1.315 54.363 53.050 -0.004 0.000 0.904 34 N CB 0.850 39.335 38.487 -0.004 0.000 1.065 34 N HN 0.841 nan 8.380 nan 0.000 0.462 35 G N 1.477 110.276 108.800 -0.003 0.000 2.175 35 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.244 35 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.244 35 G C 0.037 174.935 174.900 -0.003 0.000 0.982 35 G CA -0.119 44.979 45.100 -0.003 0.000 0.641 35 G HN 0.580 nan 8.290 nan 0.000 0.527 36 E N -0.359 119.839 120.200 -0.003 0.000 2.250 36 E HA 0.635 4.983 4.350 -0.003 0.000 0.269 36 E C 0.217 176.816 176.600 -0.002 0.000 1.018 36 E CA -0.261 56.137 56.400 -0.002 0.000 0.873 36 E CB 2.409 32.108 29.700 -0.002 0.000 1.134 36 E HN 0.821 nan 8.360 nan 0.000 0.403 37 V N -0.349 119.565 119.914 -0.001 0.000 3.007 37 V HA 0.533 4.651 4.120 -0.003 0.000 0.311 37 V C -1.176 174.920 176.094 0.003 0.000 1.120 37 V CA -1.184 61.116 62.300 -0.001 0.000 0.980 37 V CB 1.614 33.435 31.823 -0.004 0.000 1.033 37 V HN 0.470 nan 8.190 nan 0.000 0.429 38 L N 4.044 125.270 121.223 0.006 0.000 2.264 38 L HA 0.611 4.949 4.340 -0.003 0.000 0.289 38 L C -0.542 176.334 176.870 0.010 0.000 1.044 38 L CA -0.111 54.740 54.840 0.018 0.000 0.807 38 L CB 0.746 42.823 42.059 0.030 0.000 1.192 38 L HN 0.720 nan 8.230 nan 0.000 0.425 39 L N 4.924 126.147 121.223 0.001 0.000 2.282 39 L HA 0.488 4.826 4.340 -0.003 0.000 0.288 39 L C 0.040 176.848 176.870 -0.103 0.000 1.033 39 L CA -0.435 54.382 54.840 -0.039 0.000 0.807 39 L CB 1.486 43.523 42.059 -0.037 0.000 1.209 39 L HN 0.609 nan 8.230 nan 0.000 0.423 40 E N 2.601 122.701 120.200 -0.166 0.000 2.156 40 E HA 0.469 4.818 4.350 -0.003 0.000 0.279 40 E C -0.559 175.864 176.600 -0.295 0.000 0.965 40 E CA -0.749 55.426 56.400 -0.374 0.000 0.789 40 E CB 1.706 31.231 29.700 -0.292 0.000 1.098 40 E HN 0.697 nan 8.360 nan 0.000 0.397 41 A N 5.081 127.695 122.820 -0.342 0.000 2.488 41 A HA 0.140 4.459 4.320 -0.003 0.000 0.249 41 A C 0.590 178.022 177.584 -0.254 0.000 1.083 41 A CA 0.062 51.965 52.037 -0.224 0.000 0.768 41 A CB 0.260 19.152 19.000 -0.179 0.000 1.017 41 A HN 0.864 nan 8.150 nan 0.000 0.496 42 L N 1.023 122.096 121.223 -0.250 0.000 2.349 42 L HA 0.317 4.655 4.340 -0.003 0.000 0.200 42 L C -0.520 175.907 176.870 -0.739 0.000 1.064 42 L CA 0.570 55.120 54.840 -0.482 0.000 0.821 42 L CB 0.080 41.885 42.059 -0.423 0.000 1.027 42 L HN 0.662 nan 8.230 nan 0.000 0.476 43 F N 0.240 120.177 119.950 -0.023 0.000 2.557 43 F HA 0.526 5.052 4.527 -0.003 0.000 0.316 43 F C -0.713 175.085 175.800 -0.003 0.000 1.141 43 F CA -0.699 57.296 58.000 -0.008 0.000 0.922 43 F CB 1.521 40.520 39.000 -0.003 0.000 1.194 43 F HN -0.285 nan 8.300 nan 0.000 0.443 44 L N 1.772 123.087 121.223 0.154 0.000 2.334 44 L HA 0.725 5.063 4.340 -0.003 0.000 0.273 44 L C 0.249 177.136 176.870 0.029 0.000 1.013 44 L CA -0.507 54.375 54.840 0.070 0.000 0.816 44 L CB 2.048 44.114 42.059 0.012 0.000 1.278 44 L HN 0.592 nan 8.230 nan 0.000 0.431 45 T N 1.522 116.086 114.554 0.018 0.000 2.902 45 T HA 0.722 5.070 4.350 -0.003 0.000 0.283 45 T C -0.823 173.829 174.700 -0.080 0.000 1.009 45 T CA -0.559 61.551 62.100 0.016 0.000 1.051 45 T CB 1.094 70.026 68.868 0.106 0.000 0.999 45 T HN 0.491 nan 8.240 nan 0.000 0.474 46 V N 1.820 121.706 119.914 -0.046 0.000 2.628 46 V HA 0.803 4.922 4.120 -0.003 0.000 0.306 46 V C -0.999 175.181 176.094 0.143 0.000 1.045 46 V CA -0.793 61.521 62.300 0.023 0.000 0.905 46 V CB 1.988 33.836 31.823 0.041 0.000 0.997 46 V HN 0.875 nan 8.190 nan 0.000 0.436 47 D N 3.840 124.339 120.400 0.165 0.000 2.859 47 D HA 0.390 5.028 4.640 -0.003 0.000 0.223 47 D C -2.366 174.030 176.300 0.161 0.000 1.218 47 D CA -1.099 53.000 54.000 0.164 0.000 0.850 47 D CB 2.925 43.855 40.800 0.216 0.000 1.656 47 D HN 0.238 nan 8.370 nan 0.000 0.484 48 P HA -0.208 nan 4.420 nan 0.000 0.217 48 P C 1.514 178.968 177.300 0.257 0.000 1.151 48 P CA 1.414 64.689 63.100 0.293 0.000 0.849 48 P CB -0.155 31.747 31.700 0.337 0.000 0.787 49 Y N -1.631 118.805 120.300 0.227 0.000 2.333 49 Y HA -0.098 4.450 4.550 -0.003 0.000 0.290 49 Y C 2.025 177.971 175.900 0.077 0.000 1.144 49 Y CA 0.859 59.001 58.100 0.070 0.000 1.228 49 Y CB -1.753 36.772 38.460 0.109 0.000 0.985 49 Y HN -0.144 nan 8.280 nan 0.000 0.542 50 M N 0.199 119.474 119.600 -0.543 0.000 2.267 50 M HA -0.185 4.293 4.480 -0.003 0.000 0.263 50 M C 2.234 178.629 176.300 0.159 0.000 1.063 50 M CA 1.863 57.012 55.300 -0.252 0.000 1.090 50 M CB -0.300 32.104 32.600 -0.326 0.000 1.392 50 M HN 0.237 nan 8.290 nan 0.000 0.422 51 R N 0.607 121.293 120.500 0.310 0.000 2.081 51 R HA -0.075 4.263 4.340 -0.003 0.000 0.235 51 R C 1.688 178.062 176.300 0.122 0.000 1.131 51 R CA 1.612 57.905 56.100 0.321 0.000 0.960 51 R CB -0.841 29.564 30.300 0.174 0.000 0.856 51 R HN 0.230 nan 8.270 nan 0.000 0.436 52 V N 0.452 120.291 119.914 -0.125 0.000 2.346 52 V HA -0.041 4.077 4.120 -0.003 0.000 0.244 52 V C 2.312 178.391 176.094 -0.025 0.000 1.037 52 V CA 1.696 63.890 62.300 -0.178 0.000 1.029 52 V CB -0.843 30.747 31.823 -0.389 0.000 0.663 52 V HN 0.495 nan 8.190 nan 0.000 0.454 53 A N 0.161 123.007 122.820 0.043 0.000 1.972 53 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 53 A C 2.339 179.947 177.584 0.039 0.000 1.169 53 A CA 1.952 54.036 52.037 0.079 0.000 0.635 53 A CB -0.684 18.433 19.000 0.195 0.000 0.810 53 A HN 0.575 nan 8.150 nan 0.000 0.446 54 A N -0.335 122.513 122.820 0.048 0.000 2.067 54 A HA -0.093 4.226 4.320 -0.003 0.000 0.219 54 A C 1.949 179.533 177.584 0.001 0.000 1.158 54 A CA 1.654 53.688 52.037 -0.005 0.000 0.661 54 A CB -0.366 18.674 19.000 0.066 0.000 0.801 54 A HN 0.533 nan 8.150 nan 0.000 0.452 55 K N -0.711 119.700 120.400 0.020 0.000 2.360 55 K HA -0.063 4.255 4.320 -0.003 0.000 0.201 55 K C 1.811 178.379 176.600 -0.053 0.000 1.046 55 K CA 1.111 57.371 56.287 -0.045 0.000 0.945 55 K CB -0.078 32.383 32.500 -0.064 0.000 0.750 55 K HN 0.357 nan 8.250 nan 0.000 0.464 56 R N 0.005 120.502 120.500 -0.006 0.000 2.317 56 R HA 0.192 4.531 4.340 -0.003 0.000 0.208 56 R C -0.080 176.229 176.300 0.014 0.000 0.914 56 R CA -0.084 56.012 56.100 -0.008 0.000 1.060 56 R CB 0.271 30.565 30.300 -0.010 0.000 1.015 56 R HN 0.029 nan 8.270 nan 0.000 0.498 57 L N 0.831 122.078 121.223 0.040 0.000 2.418 57 L HA 0.188 4.527 4.340 -0.003 0.000 0.265 57 L C 0.161 177.047 176.870 0.027 0.000 1.143 57 L CA -0.412 54.422 54.840 -0.010 0.000 0.809 57 L CB 1.051 43.046 42.059 -0.106 0.000 1.124 57 L HN -0.134 nan 8.230 nan 0.000 0.456 58 K N 0.569 120.949 120.400 -0.035 0.000 2.118 58 K HA 0.288 4.607 4.320 -0.003 0.000 0.267 58 K C -0.506 176.001 176.600 -0.155 0.000 0.991 58 K CA -0.832 55.430 56.287 -0.042 0.000 0.916 58 K CB 1.316 33.799 32.500 -0.028 0.000 1.041 58 K HN 0.547 nan 8.250 nan 0.000 0.455 59 E N 0.070 120.146 120.200 -0.207 0.000 2.384 59 E HA 0.321 4.669 4.350 -0.003 0.000 0.266 59 E C 1.089 177.597 176.600 -0.154 0.000 1.012 59 E CA 0.885 57.120 56.400 -0.275 0.000 0.901 59 E CB 0.650 30.189 29.700 -0.268 0.000 0.967 59 E HN 0.906 nan 8.360 nan 0.000 0.435 60 G N 3.264 111.981 108.800 -0.139 0.000 2.259 60 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 60 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 60 G C 0.001 174.860 174.900 -0.068 0.000 1.001 60 G CA -0.219 44.834 45.100 -0.078 0.000 0.627 60 G HN 0.555 nan 8.290 nan 0.000 0.501 61 D N 1.729 122.070 120.400 -0.098 0.000 2.382 61 D HA 0.484 5.122 4.640 -0.003 0.000 0.240 61 D C 0.853 177.107 176.300 -0.077 0.000 1.146 61 D CA 0.619 54.571 54.000 -0.080 0.000 0.897 61 D CB 0.749 41.492 40.800 -0.094 0.000 1.197 61 D HN 0.126 nan 8.370 nan 0.000 0.432 62 T N 2.525 117.052 114.554 -0.045 0.000 2.919 62 T HA 0.096 4.445 4.350 -0.003 0.000 0.302 62 T C 0.777 175.399 174.700 -0.129 0.000 1.031 62 T CA -0.560 61.523 62.100 -0.028 0.000 1.127 62 T CB 0.372 69.260 68.868 0.033 0.000 0.952 62 T HN 0.084 nan 8.240 nan 0.000 0.540 63 M N 4.348 123.790 119.600 -0.262 0.000 2.239 63 M HA 0.161 4.639 4.480 -0.003 0.000 0.348 63 M C 0.478 176.511 176.300 -0.445 0.000 1.239 63 M CA -0.190 54.720 55.300 -0.649 0.000 1.114 63 M CB 0.336 31.943 32.600 -1.654 0.000 1.641 63 M HN 0.612 nan 8.290 nan 0.000 0.453 64 M N 1.755 121.190 119.600 -0.275 0.000 2.291 64 M HA 0.824 5.302 4.480 -0.003 0.000 0.324 64 M C -0.047 176.387 176.300 0.222 0.000 1.148 64 M CA -0.241 55.069 55.300 0.016 0.000 1.104 64 M CB 0.801 33.440 32.600 0.064 0.000 1.483 64 M HN 0.696 nan 8.290 nan 0.000 0.467 65 G N 1.186 110.177 108.800 0.317 0.000 2.358 65 G HA2 0.147 4.106 3.960 -0.003 0.000 0.303 65 G HA3 0.147 4.106 3.960 -0.003 0.000 0.303 65 G C -2.266 172.808 174.900 0.290 0.000 1.537 65 G CA -0.871 44.463 45.100 0.390 0.000 0.928 65 G HN 1.037 nan 8.290 nan 0.000 0.656 66 Q N -0.435 119.520 119.800 0.258 0.000 2.214 66 Q HA 0.683 5.022 4.340 -0.003 0.000 0.251 66 Q C -0.032 176.057 176.000 0.148 0.000 0.936 66 Q CA -0.588 55.328 55.803 0.188 0.000 0.894 66 Q CB 1.222 30.076 28.738 0.194 0.000 1.252 66 Q HN 0.738 nan 8.270 nan 0.000 0.448 67 Q N -0.255 119.613 119.800 0.113 0.000 2.511 67 Q HA 0.584 4.922 4.340 -0.003 0.000 0.289 67 Q C -1.533 174.510 176.000 0.071 0.000 1.021 67 Q CA -0.993 54.867 55.803 0.095 0.000 0.785 67 Q CB 1.586 30.370 28.738 0.077 0.000 1.472 67 Q HN 0.364 nan 8.270 nan 0.000 0.411 68 V N 1.006 120.974 119.914 0.091 0.000 2.432 68 V HA 0.768 4.886 4.120 -0.003 0.000 0.275 68 V C -0.386 175.718 176.094 0.017 0.000 1.043 68 V CA 0.065 62.404 62.300 0.064 0.000 0.925 68 V CB 0.720 32.636 31.823 0.155 0.000 0.985 68 V HN 0.849 nan 8.190 nan 0.000 0.466 69 A N 5.194 128.000 122.820 -0.024 0.000 2.498 69 A HA 0.799 5.118 4.320 -0.003 0.000 0.298 69 A C -0.769 176.777 177.584 -0.063 0.000 1.075 69 A CA -0.876 51.124 52.037 -0.062 0.000 0.714 69 A CB 1.730 20.695 19.000 -0.059 0.000 1.299 69 A HN 0.691 nan 8.150 nan 0.000 0.407 70 K N 1.010 121.363 120.400 -0.079 0.000 2.182 70 K HA 0.574 4.892 4.320 -0.003 0.000 0.262 70 K C -1.044 175.525 176.600 -0.052 0.000 0.957 70 K CA -0.542 55.707 56.287 -0.062 0.000 0.842 70 K CB 1.506 33.966 32.500 -0.066 0.000 1.099 70 K HN 0.469 nan 8.250 nan 0.000 0.438 71 V N 5.751 125.643 119.914 -0.036 0.000 2.421 71 V HA -0.017 4.101 4.120 -0.003 0.000 0.271 71 V C 1.109 177.192 176.094 -0.019 0.000 1.031 71 V CA -0.045 62.240 62.300 -0.024 0.000 1.032 71 V CB 0.576 32.388 31.823 -0.018 0.000 1.009 71 V HN 0.748 nan 8.190 nan 0.000 0.477 72 V N 1.208 121.116 119.914 -0.011 0.000 3.523 72 V HA 0.301 4.419 4.120 -0.003 0.000 0.255 72 V C 0.528 176.623 176.094 0.002 0.000 1.226 72 V CA 0.376 62.674 62.300 -0.003 0.000 1.092 72 V CB 0.673 32.502 31.823 0.009 0.000 0.817 72 V HN 0.628 nan 8.190 nan 0.000 0.458 73 E N -0.134 120.068 120.200 0.003 0.000 2.263 73 E HA 0.635 4.983 4.350 -0.003 0.000 0.268 73 E C -1.079 175.520 176.600 -0.002 0.000 0.884 73 E CA 0.003 56.403 56.400 0.000 0.000 0.766 73 E CB 2.001 31.701 29.700 0.002 0.000 1.196 73 E HN 0.591 nan 8.360 nan 0.000 0.416 74 S N 2.830 118.528 115.700 -0.004 0.000 2.500 74 S HA 0.556 5.024 4.470 -0.003 0.000 0.301 74 S C -0.247 174.351 174.600 -0.004 0.000 1.092 74 S CA -0.594 57.604 58.200 -0.004 0.000 1.030 74 S CB 0.978 64.175 63.200 -0.005 0.000 1.031 74 S HN 0.519 nan 8.310 nan 0.000 0.483 75 K N 2.703 123.101 120.400 -0.004 0.000 2.792 75 K HA 0.270 4.588 4.320 -0.003 0.000 0.207 75 K C -0.563 176.035 176.600 -0.003 0.000 1.103 75 K CA -0.235 56.050 56.287 -0.004 0.000 1.048 75 K CB 0.331 32.829 32.500 -0.004 0.000 0.777 75 K HN 0.382 nan 8.250 nan 0.000 0.468 76 N N 1.260 119.958 118.700 -0.003 0.000 2.549 76 N HA 0.015 4.753 4.740 -0.003 0.000 0.281 76 N C 0.748 176.256 175.510 -0.003 0.000 1.084 76 N CA -0.229 52.819 53.050 -0.003 0.000 0.862 76 N CB 1.809 40.294 38.487 -0.004 0.000 1.333 76 N HN -0.049 nan 8.380 nan 0.000 0.523 77 V N 1.866 121.779 119.914 -0.003 0.000 2.828 77 V HA -0.064 4.054 4.120 -0.003 0.000 0.260 77 V C 1.693 177.786 176.094 -0.002 0.000 1.101 77 V CA 2.032 64.331 62.300 -0.002 0.000 1.123 77 V CB -0.951 30.871 31.823 -0.001 0.000 0.704 77 V HN 0.552 nan 8.190 nan 0.000 0.493 78 A N 0.105 122.923 122.820 -0.002 0.000 2.123 78 A HA 0.445 4.764 4.320 -0.003 0.000 0.214 78 A C 1.338 178.919 177.584 -0.005 0.000 1.152 78 A CA 0.669 52.705 52.037 -0.003 0.000 0.728 78 A CB -0.259 18.740 19.000 -0.002 0.000 0.814 78 A HN 0.614 nan 8.150 nan 0.000 0.464 79 L N 1.427 122.646 121.223 -0.006 0.000 2.529 79 L HA 0.290 4.629 4.340 -0.003 0.000 0.246 79 L C -2.727 174.138 176.870 -0.008 0.000 1.394 79 L CA -1.816 53.019 54.840 -0.008 0.000 0.906 79 L CB 1.566 43.620 42.059 -0.009 0.000 1.170 79 L HN 0.041 nan 8.230 nan 0.000 0.501 80 P HA 0.061 nan 4.420 nan 0.000 0.274 80 P C -0.361 176.934 177.300 -0.008 0.000 1.237 80 P CA -0.387 62.709 63.100 -0.006 0.000 0.793 80 P CB 0.818 32.515 31.700 -0.004 0.000 0.977 81 K N 0.567 120.963 120.400 -0.007 0.000 2.569 81 K HA 0.056 4.374 4.320 -0.003 0.000 0.280 81 K C 1.362 177.956 176.600 -0.010 0.000 0.984 81 K CA 1.753 58.035 56.287 -0.008 0.000 1.064 81 K CB -0.683 31.814 32.500 -0.006 0.000 0.866 81 K HN 0.886 nan 8.250 nan 0.000 0.492 82 G N 2.204 110.996 108.800 -0.014 0.000 2.258 82 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.233 82 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.233 82 G C 0.236 175.124 174.900 -0.019 0.000 1.006 82 G CA 0.204 45.295 45.100 -0.015 0.000 0.620 82 G HN 0.615 nan 8.290 nan 0.000 0.511 83 T N 2.877 117.419 114.554 -0.020 0.000 2.934 83 T HA 0.445 4.794 4.350 -0.003 0.000 0.306 83 T C 0.521 175.198 174.700 -0.038 0.000 1.042 83 T CA 0.341 62.425 62.100 -0.027 0.000 1.145 83 T CB 1.269 70.123 68.868 -0.023 0.000 0.982 83 T HN 0.253 nan 8.240 nan 0.000 0.544 84 I N 4.058 124.596 120.570 -0.053 0.000 2.359 84 I HA 0.529 4.698 4.170 -0.003 0.000 0.294 84 I C 0.320 176.385 176.117 -0.088 0.000 0.987 84 I CA -0.794 60.462 61.300 -0.073 0.000 1.225 84 I CB 1.028 38.967 38.000 -0.101 0.000 1.366 84 I HN 0.493 nan 8.210 nan 0.000 0.466 85 V N 4.667 124.535 119.914 -0.077 0.000 3.049 85 V HA 0.618 4.737 4.120 -0.003 0.000 0.309 85 V C -0.772 175.288 176.094 -0.058 0.000 1.148 85 V CA -1.030 61.230 62.300 -0.067 0.000 0.990 85 V CB 2.184 33.983 31.823 -0.039 0.000 1.039 85 V HN 0.466 nan 8.190 nan 0.000 0.430 86 L N 3.051 124.245 121.223 -0.048 0.000 2.326 86 L HA 0.897 5.235 4.340 -0.003 0.000 0.278 86 L C 0.482 177.357 176.870 0.009 0.000 1.092 86 L CA 0.262 55.095 54.840 -0.011 0.000 0.810 86 L CB 1.347 43.405 42.059 -0.000 0.000 1.153 86 L HN 1.136 nan 8.230 nan 0.000 0.439 87 A N 1.659 124.496 122.820 0.028 0.000 2.587 87 A HA 0.766 5.085 4.320 -0.003 0.000 0.293 87 A C -0.626 176.995 177.584 0.062 0.000 1.087 87 A CA -0.505 51.552 52.037 0.034 0.000 0.692 87 A CB 1.806 20.818 19.000 0.021 0.000 1.291 87 A HN 0.474 nan 8.150 nan 0.000 0.407 88 S N 2.205 117.943 115.700 0.062 0.000 2.204 88 S HA 0.333 4.802 4.470 -0.003 0.000 0.178 88 S C -2.049 172.603 174.600 0.087 0.000 1.493 88 S CA -0.556 57.698 58.200 0.090 0.000 1.266 88 S CB 0.470 63.717 63.200 0.079 0.000 1.232 88 S HN 0.648 nan 8.310 nan 0.000 0.406 89 P HA 0.232 nan 4.420 nan 0.000 0.253 89 P C 0.885 178.264 177.300 0.132 0.000 1.260 89 P CA 0.432 63.586 63.100 0.089 0.000 0.800 89 P CB -0.207 31.537 31.700 0.074 0.000 1.162 90 G N 0.500 109.412 108.800 0.187 0.000 2.660 90 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.215 90 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.215 90 G C -1.188 173.983 174.900 0.452 0.000 1.345 90 G CA -0.675 44.590 45.100 0.274 0.000 0.877 90 G HN 0.016 nan 8.290 nan 0.000 0.549 91 W N 1.338 122.755 121.300 0.195 0.000 1.836 91 W HA 0.617 5.275 4.660 -0.003 0.000 0.449 91 W C 0.896 177.731 176.519 0.527 0.000 0.787 91 W CA -0.085 57.461 57.345 0.334 0.000 1.729 91 W CB -0.314 29.309 29.460 0.272 0.000 1.802 91 W HN 0.683 nan 8.180 nan 0.000 0.257 92 T N -0.248 114.644 114.554 0.563 0.000 2.903 92 T HA 0.308 4.656 4.350 -0.003 0.000 0.299 92 T C 1.184 175.805 174.700 -0.133 0.000 1.093 92 T CA -0.087 62.160 62.100 0.246 0.000 1.002 92 T CB 1.379 70.342 68.868 0.159 0.000 1.127 92 T HN 0.206 nan 8.240 nan 0.000 0.488 93 T N 0.414 114.666 114.554 -0.504 0.000 3.054 93 T HA 0.231 4.579 4.350 -0.003 0.000 0.259 93 T C 0.263 174.669 174.700 -0.491 0.000 1.092 93 T CA 0.698 62.461 62.100 -0.562 0.000 1.121 93 T CB -0.237 68.280 68.868 -0.585 0.000 0.912 93 T HN 0.682 nan 8.240 nan 0.000 0.489 94 H N 0.510 119.478 119.070 -0.170 0.000 2.954 94 H HA 0.666 5.220 4.556 -0.003 0.000 0.361 94 H C -0.811 174.481 175.328 -0.060 0.000 1.122 94 H CA -0.547 55.440 56.048 -0.103 0.000 1.217 94 H CB 2.133 31.834 29.762 -0.101 0.000 1.776 94 H HN 0.361 nan 8.280 nan 0.000 0.533 95 S N 1.768 117.504 115.700 0.060 0.000 2.596 95 S HA 0.686 5.155 4.470 -0.003 0.000 0.270 95 S C -1.207 173.411 174.600 0.030 0.000 1.155 95 S CA -0.952 57.273 58.200 0.041 0.000 0.827 95 S CB 1.430 64.649 63.200 0.032 0.000 1.130 95 S HN 0.457 nan 8.310 nan 0.000 0.467 96 I N 1.609 122.192 120.570 0.022 0.000 2.404 96 I HA 0.589 4.757 4.170 -0.003 0.000 0.293 96 I C -0.157 175.965 176.117 0.010 0.000 0.992 96 I CA -0.411 60.897 61.300 0.013 0.000 1.149 96 I CB 2.006 40.012 38.000 0.009 0.000 1.315 96 I HN 0.704 nan 8.210 nan 0.000 0.446 97 S N 3.527 119.230 115.700 0.006 0.000 2.503 97 S HA 0.207 4.676 4.470 -0.003 0.000 0.301 97 S C 0.686 175.287 174.600 0.001 0.000 1.087 97 S CA -0.794 57.408 58.200 0.004 0.000 1.042 97 S CB 1.151 64.353 63.200 0.003 0.000 1.043 97 S HN 0.760 nan 8.310 nan 0.000 0.489 98 D N 2.540 122.940 120.400 0.000 0.000 2.348 98 D HA 0.087 4.726 4.640 -0.003 0.000 0.216 98 D C 1.269 177.568 176.300 -0.001 0.000 0.970 98 D CA 1.018 55.018 54.000 -0.001 0.000 0.889 98 D CB -0.249 40.550 40.800 -0.002 0.000 0.912 98 D HN 1.013 nan 8.370 nan 0.000 0.524 99 G N 0.221 109.020 108.800 -0.001 0.000 2.213 99 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.236 99 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.236 99 G C 1.204 176.104 174.900 -0.001 0.000 0.991 99 G CA 0.656 45.755 45.100 -0.002 0.000 0.629 99 G HN 0.802 nan 8.290 nan 0.000 0.517 100 K N 0.666 121.065 120.400 -0.001 0.000 2.374 100 K HA 0.456 4.774 4.320 -0.003 0.000 0.196 100 K C 1.325 177.925 176.600 0.000 0.000 1.023 100 K CA 1.429 57.716 56.287 -0.000 0.000 1.103 100 K CB -0.129 32.370 32.500 -0.001 0.000 0.848 100 K HN 0.643 nan 8.250 nan 0.000 0.528 101 D N -0.555 119.845 120.400 0.001 0.000 2.538 101 D HA 0.195 4.833 4.640 -0.003 0.000 0.231 101 D C 0.163 176.467 176.300 0.006 0.000 1.229 101 D CA -0.229 53.772 54.000 0.001 0.000 0.828 101 D CB -0.258 40.542 40.800 -0.001 0.000 1.035 101 D HN 0.386 nan 8.370 nan 0.000 0.495 102 L N -0.378 120.848 121.223 0.005 0.000 2.271 102 L HA 0.603 4.941 4.340 -0.003 0.000 0.265 102 L C -0.216 176.657 176.870 0.005 0.000 1.013 102 L CA -1.021 53.821 54.840 0.004 0.000 0.820 102 L CB 2.198 44.256 42.059 -0.003 0.000 1.352 102 L HN -0.105 nan 8.230 nan 0.000 0.443 103 E N 1.160 121.359 120.200 -0.002 0.000 2.294 103 E HA 0.263 4.611 4.350 -0.003 0.000 0.272 103 E C -1.416 175.167 176.600 -0.029 0.000 0.896 103 E CA -0.620 55.778 56.400 -0.004 0.000 0.802 103 E CB 1.662 31.370 29.700 0.012 0.000 1.267 103 E HN 0.427 nan 8.360 nan 0.000 0.406 104 K N 3.128 123.510 120.400 -0.031 0.000 2.276 104 K HA 0.258 4.576 4.320 -0.003 0.000 0.259 104 K C 0.505 177.057 176.600 -0.079 0.000 1.001 104 K CA -0.318 55.936 56.287 -0.055 0.000 0.927 104 K CB 0.712 33.191 32.500 -0.035 0.000 0.969 104 K HN 0.433 nan 8.250 nan 0.000 0.490 105 L N 1.995 123.130 121.223 -0.148 0.000 2.474 105 L HA 0.093 4.431 4.340 -0.003 0.000 0.259 105 L C 0.721 177.569 176.870 -0.037 0.000 1.232 105 L CA -0.393 54.320 54.840 -0.212 0.000 0.821 105 L CB -0.061 41.685 42.059 -0.522 0.000 1.108 105 L HN 0.452 nan 8.230 nan 0.000 0.495 106 L N 0.943 122.223 121.223 0.094 0.000 2.578 106 L HA -0.087 4.251 4.340 -0.003 0.000 0.279 106 L C 1.701 178.669 176.870 0.164 0.000 1.227 106 L CA 0.052 54.997 54.840 0.175 0.000 0.900 106 L CB 0.420 42.657 42.059 0.297 0.000 1.144 106 L HN 0.757 nan 8.230 nan 0.000 0.496 107 T N 1.203 115.815 114.554 0.097 0.000 2.620 107 T HA -0.211 4.137 4.350 -0.003 0.000 0.267 107 T C 1.366 176.128 174.700 0.103 0.000 1.044 107 T CA 2.002 64.149 62.100 0.078 0.000 1.161 107 T CB -0.162 68.735 68.868 0.048 0.000 0.862 107 T HN 0.768 nan 8.240 nan 0.000 0.438 108 E N 0.522 120.780 120.200 0.097 0.000 2.321 108 E HA -0.063 4.285 4.350 -0.003 0.000 0.189 108 E C -0.059 176.597 176.600 0.093 0.000 1.125 108 E CA -0.224 56.217 56.400 0.069 0.000 1.005 108 E CB -0.427 29.284 29.700 0.018 0.000 1.140 108 E HN 0.605 nan 8.360 nan 0.000 0.457 109 W N 3.813 125.101 121.300 -0.021 0.000 2.388 109 W HA 0.257 4.915 4.660 -0.003 0.000 0.308 109 W C -2.355 174.154 176.519 -0.017 0.000 1.263 109 W CA -1.964 55.366 57.345 -0.024 0.000 1.286 109 W CB 0.793 30.240 29.460 -0.021 0.000 1.294 109 W HN 0.032 nan 8.180 nan 0.000 0.493 110 P HA 0.223 nan 4.420 nan 0.000 0.279 110 P C 0.433 177.751 177.300 0.031 0.000 1.252 110 P CA 0.247 63.302 63.100 -0.076 0.000 0.811 110 P CB 0.733 32.339 31.700 -0.157 0.000 1.035 111 D N -0.520 119.922 120.400 0.070 0.000 2.264 111 D HA -0.124 4.514 4.640 -0.003 0.000 0.208 111 D C 1.422 177.754 176.300 0.054 0.000 0.966 111 D CA 1.707 55.762 54.000 0.092 0.000 0.864 111 D CB -0.814 40.029 40.800 0.071 0.000 0.933 111 D HN 0.597 nan 8.370 nan 0.000 0.499 112 T N -1.835 112.720 114.554 0.002 0.000 3.194 112 T HA 0.317 4.665 4.350 -0.003 0.000 0.251 112 T C 0.658 175.350 174.700 -0.013 0.000 1.132 112 T CA 0.233 62.333 62.100 -0.000 0.000 1.028 112 T CB -1.134 67.727 68.868 -0.012 0.000 0.976 112 T HN 0.726 nan 8.240 nan 0.000 0.535 113 I N -1.904 118.633 120.570 -0.055 0.000 2.785 113 I HA 0.717 4.885 4.170 -0.003 0.000 0.302 113 I C -2.942 173.198 176.117 0.039 0.000 1.069 113 I CA -3.340 57.910 61.300 -0.083 0.000 1.045 113 I CB 1.890 39.687 38.000 -0.338 0.000 1.236 113 I HN -0.308 nan 8.210 nan 0.000 0.429 114 P HA 0.247 nan 4.420 nan 0.000 0.276 114 P C 0.689 178.064 177.300 0.125 0.000 1.230 114 P CA -0.358 62.769 63.100 0.045 0.000 0.776 114 P CB 1.505 33.186 31.700 -0.031 0.000 0.888 115 L N 1.811 123.097 121.223 0.104 0.000 2.129 115 L HA -0.223 4.116 4.340 -0.003 0.000 0.212 115 L C 2.223 179.047 176.870 -0.076 0.000 1.087 115 L CA 2.083 56.965 54.840 0.070 0.000 0.757 115 L CB -0.863 41.248 42.059 0.086 0.000 0.896 115 L HN 0.446 nan 8.230 nan 0.000 0.434 116 S N -0.613 114.878 115.700 -0.348 0.000 2.515 116 S HA -0.051 4.417 4.470 -0.003 0.000 0.231 116 S C 1.799 176.337 174.600 -0.104 0.000 0.987 116 S CA 0.443 58.419 58.200 -0.375 0.000 0.936 116 S CB -0.378 62.361 63.200 -0.767 0.000 0.766 116 S HN 0.386 nan 8.310 nan 0.000 0.528 117 L N 0.868 122.086 121.223 -0.009 0.000 2.362 117 L HA -0.018 4.320 4.340 -0.003 0.000 0.219 117 L C 2.838 179.819 176.870 0.185 0.000 1.134 117 L CA 0.943 55.809 54.840 0.043 0.000 0.807 117 L CB -0.736 41.280 42.059 -0.072 0.000 0.927 117 L HN 0.475 nan 8.230 nan 0.000 0.447 118 A N -0.092 122.849 122.820 0.203 0.000 2.067 118 A HA -0.076 4.242 4.320 -0.003 0.000 0.219 118 A C 1.968 179.592 177.584 0.068 0.000 1.158 118 A CA 0.994 53.083 52.037 0.088 0.000 0.661 118 A CB -0.321 18.527 19.000 -0.254 0.000 0.801 118 A HN 0.451 nan 8.150 nan 0.000 0.452 119 L N -1.798 119.464 121.223 0.064 0.000 2.607 119 L HA 0.294 4.632 4.340 -0.003 0.000 0.228 119 L C 1.512 178.447 176.870 0.108 0.000 1.123 119 L CA 0.230 55.123 54.840 0.089 0.000 0.890 119 L CB 0.103 42.212 42.059 0.083 0.000 1.103 119 L HN 0.446 nan 8.230 nan 0.000 0.468 120 G N -1.227 107.633 108.800 0.099 0.000 3.341 120 G HA2 0.048 4.006 3.960 -0.003 0.000 0.186 120 G HA3 0.048 4.006 3.960 -0.003 0.000 0.186 120 G C 0.736 175.697 174.900 0.101 0.000 1.430 120 G CA 0.501 45.663 45.100 0.102 0.000 0.961 120 G HN -0.138 nan 8.290 nan 0.000 0.767 121 T N 0.859 115.462 114.554 0.083 0.000 2.720 121 T HA -0.061 4.288 4.350 -0.003 0.000 0.268 121 T C 1.439 176.180 174.700 0.069 0.000 1.037 121 T CA 1.528 63.677 62.100 0.080 0.000 1.144 121 T CB -0.204 68.707 68.868 0.072 0.000 0.864 121 T HN 0.108 nan 8.240 nan 0.000 0.444 122 V N 1.451 121.405 119.914 0.066 0.000 2.615 122 V HA 0.655 4.773 4.120 -0.003 0.000 0.308 122 V C 0.643 176.835 176.094 0.164 0.000 1.257 122 V CA -0.114 62.245 62.300 0.097 0.000 1.454 122 V CB -0.193 31.674 31.823 0.074 0.000 1.537 122 V HN 0.545 nan 8.190 nan 0.000 0.566 123 G N -0.240 108.630 108.800 0.117 0.000 2.578 123 G HA2 0.330 4.288 3.960 -0.003 0.000 0.302 123 G HA3 0.330 4.288 3.960 -0.003 0.000 0.302 123 G C 0.327 175.297 174.900 0.116 0.000 1.243 123 G CA -0.026 45.145 45.100 0.119 0.000 0.843 123 G HN -0.097 nan 8.290 nan 0.000 0.486 124 M N 0.530 120.209 119.600 0.133 0.000 2.073 124 M HA -0.039 4.439 4.480 -0.003 0.000 0.258 124 M C -0.567 175.809 176.300 0.127 0.000 1.070 124 M CA 2.341 57.719 55.300 0.130 0.000 1.103 124 M CB -1.588 31.107 32.600 0.159 0.000 1.321 124 M HN 0.243 nan 8.290 nan 0.000 0.405 125 P HA -0.035 nan 4.420 nan 0.000 0.217 125 P C 1.475 178.859 177.300 0.140 0.000 1.150 125 P CA 1.950 65.142 63.100 0.153 0.000 0.832 125 P CB -0.603 31.188 31.700 0.152 0.000 0.787 126 G N -0.067 108.804 108.800 0.118 0.000 2.402 126 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.216 126 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.216 126 G C 1.508 176.466 174.900 0.097 0.000 1.162 126 G CA 0.438 45.601 45.100 0.104 0.000 0.777 126 G HN 0.213 nan 8.290 nan 0.000 0.539 127 L N 0.565 121.836 121.223 0.081 0.000 2.046 127 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 127 L C 3.199 180.199 176.870 0.217 0.000 1.077 127 L CA 1.584 56.465 54.840 0.069 0.000 0.747 127 L CB -0.946 41.212 42.059 0.166 0.000 0.896 127 L HN 0.177 nan 8.230 nan 0.000 0.432 128 T N 0.079 114.794 114.554 0.269 0.000 2.665 128 T HA -0.252 4.096 4.350 -0.003 0.000 0.268 128 T C 2.019 177.018 174.700 0.498 0.000 1.035 128 T CA 1.555 63.907 62.100 0.422 0.000 1.151 128 T CB -0.326 68.737 68.868 0.324 0.000 0.862 128 T HN 0.479 nan 8.240 nan 0.000 0.438 129 A N 0.436 123.427 122.820 0.286 0.000 1.877 129 A HA -0.107 4.211 4.320 -0.003 0.000 0.216 129 A C 2.088 179.710 177.584 0.064 0.000 1.186 129 A CA 1.770 53.861 52.037 0.090 0.000 0.620 129 A CB -1.177 17.788 19.000 -0.058 0.000 0.822 129 A HN 0.607 nan 8.150 nan 0.000 0.443 130 Y N -0.665 119.558 120.300 -0.128 0.000 2.070 130 Y HA -0.275 4.273 4.550 -0.003 0.000 0.280 130 Y C 2.056 177.710 175.900 -0.410 0.000 1.148 130 Y CA 2.470 60.388 58.100 -0.305 0.000 1.125 130 Y CB -0.413 37.751 38.460 -0.494 0.000 0.975 130 Y HN 0.276 nan 8.280 nan 0.000 0.492 131 F N -0.063 119.852 119.950 -0.058 0.000 2.206 131 F HA 0.027 4.553 4.527 -0.001 0.000 0.298 131 F C 2.584 178.030 175.800 -0.590 0.000 1.090 131 F CA 1.185 58.843 58.000 -0.569 0.000 1.323 131 F CB -1.272 36.913 39.000 -1.358 0.000 1.028 131 F HN 0.135 nan 8.300 nan 0.000 0.492 132 G N -0.159 108.487 108.800 -0.258 0.000 2.422 132 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.218 132 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.218 132 G C 1.663 176.517 174.900 -0.077 0.000 1.146 132 G CA 0.895 45.670 45.100 -0.542 0.000 0.769 132 G HN 0.292 nan 8.290 nan 0.000 0.547 133 L N 0.107 121.391 121.223 0.102 0.000 2.034 133 L HA 0.279 4.618 4.340 -0.003 0.000 0.203 133 L C 2.646 179.458 176.870 -0.096 0.000 1.074 133 L CA 1.306 56.168 54.840 0.038 0.000 0.748 133 L CB -0.395 41.621 42.059 -0.071 0.000 0.905 133 L HN 0.177 nan 8.230 nan 0.000 0.439 134 L N -1.160 119.935 121.223 -0.213 0.000 2.270 134 L HA 0.003 4.341 4.340 -0.003 0.000 0.210 134 L C 2.258 179.053 176.870 -0.126 0.000 1.104 134 L CA 0.618 55.322 54.840 -0.227 0.000 0.804 134 L CB -0.398 41.405 42.059 -0.427 0.000 0.937 134 L HN 0.318 nan 8.230 nan 0.000 0.450 135 E N -0.125 120.011 120.200 -0.107 0.000 2.175 135 E HA 0.028 4.376 4.350 -0.003 0.000 0.195 135 E C 2.138 178.738 176.600 -0.001 0.000 0.934 135 E CA 0.600 56.997 56.400 -0.004 0.000 0.870 135 E CB 0.298 30.042 29.700 0.073 0.000 0.838 135 E HN 0.306 nan 8.360 nan 0.000 0.474 136 I N 0.967 121.482 120.570 -0.092 0.000 2.270 136 I HA -0.163 4.005 4.170 -0.003 0.000 0.239 136 I C 2.429 178.521 176.117 -0.040 0.000 1.080 136 I CA 0.790 62.038 61.300 -0.087 0.000 1.383 136 I CB -0.331 37.507 38.000 -0.270 0.000 1.097 136 I HN 0.089 nan 8.210 nan 0.000 0.420 137 C N 0.622 119.897 119.300 -0.041 0.000 2.432 137 C HA 0.123 4.582 4.460 -0.003 0.000 0.280 137 C C 1.910 176.910 174.990 0.016 0.000 1.353 137 C CA 0.703 59.733 59.018 0.021 0.000 1.766 137 C CB -1.704 26.076 27.740 0.067 0.000 1.924 137 C HN 0.798 nan 8.230 nan 0.000 0.509 138 G N 0.963 109.756 108.800 -0.011 0.000 2.305 138 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.287 138 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.287 138 G C 0.136 175.027 174.900 -0.014 0.000 1.036 138 G CA 0.441 45.534 45.100 -0.012 0.000 0.887 138 G HN 1.193 nan 8.290 nan 0.000 0.505 139 V N -2.748 117.150 119.914 -0.026 0.000 2.694 139 V HA 0.454 4.572 4.120 -0.003 0.000 0.306 139 V C 1.222 177.292 176.094 -0.040 0.000 1.054 139 V CA 0.610 62.894 62.300 -0.028 0.000 1.161 139 V CB 1.122 32.919 31.823 -0.044 0.000 0.916 139 V HN 0.236 nan 8.190 nan 0.000 0.490 140 K N 3.270 123.653 120.400 -0.028 0.000 2.350 140 K HA 0.430 4.749 4.320 -0.003 0.000 0.196 140 K C 0.843 177.421 176.600 -0.037 0.000 1.084 140 K CA 0.860 57.129 56.287 -0.029 0.000 0.967 140 K CB 0.727 33.218 32.500 -0.015 0.000 0.950 140 K HN 1.506 nan 8.250 nan 0.000 0.512 141 G N -0.715 108.063 108.800 -0.037 0.000 2.653 141 G HA2 0.293 4.251 3.960 -0.003 0.000 0.656 141 G HA3 0.293 4.251 3.960 -0.003 0.000 0.656 141 G C 0.336 175.217 174.900 -0.031 0.000 1.419 141 G CA -0.039 45.035 45.100 -0.043 0.000 0.862 141 G HN 0.386 nan 8.290 nan 0.000 0.639 142 G N 0.148 108.927 108.800 -0.035 0.000 2.195 142 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.246 142 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.246 142 G C 0.254 175.141 174.900 -0.022 0.000 0.984 142 G CA 1.088 46.172 45.100 -0.028 0.000 0.633 142 G HN 1.160 nan 8.290 nan 0.000 0.525 143 E N 0.817 121.006 120.200 -0.018 0.000 2.319 143 E HA 0.553 4.901 4.350 -0.003 0.000 0.268 143 E C -0.085 176.514 176.600 -0.001 0.000 1.050 143 E CA 0.018 56.418 56.400 -0.001 0.000 0.878 143 E CB 0.863 30.573 29.700 0.016 0.000 1.066 143 E HN 0.109 nan 8.360 nan 0.000 0.406 144 T N 1.629 116.190 114.554 0.011 0.000 2.733 144 T HA 0.305 4.654 4.350 -0.003 0.000 0.294 144 T C -0.485 174.301 174.700 0.144 0.000 0.956 144 T CA -0.630 61.489 62.100 0.031 0.000 0.987 144 T CB 0.492 69.323 68.868 -0.062 0.000 0.920 144 T HN 0.094 nan 8.240 nan 0.000 0.470 145 V N 4.913 124.918 119.914 0.152 0.000 2.370 145 V HA 0.429 4.547 4.120 -0.003 0.000 0.283 145 V C 0.083 176.338 176.094 0.268 0.000 1.023 145 V CA -0.963 61.453 62.300 0.193 0.000 0.857 145 V CB 1.299 33.164 31.823 0.070 0.000 0.985 145 V HN 0.861 nan 8.190 nan 0.000 0.443 146 M N 6.901 126.684 119.600 0.305 0.000 2.108 146 M HA 0.586 5.064 4.480 -0.003 0.000 0.354 146 M C -0.960 175.537 176.300 0.328 0.000 1.229 146 M CA 0.157 55.572 55.300 0.192 0.000 1.081 146 M CB 1.257 33.734 32.600 -0.205 0.000 1.606 146 M HN 0.512 nan 8.290 nan 0.000 0.467 147 V N 7.351 127.415 119.914 0.249 0.000 2.540 147 V HA 0.740 4.858 4.120 -0.003 0.000 0.302 147 V C -1.171 175.025 176.094 0.171 0.000 1.035 147 V CA -0.515 61.930 62.300 0.241 0.000 0.873 147 V CB 1.784 33.675 31.823 0.114 0.000 0.992 147 V HN 1.080 nan 8.190 nan 0.000 0.428 148 N N 5.124 123.892 118.700 0.114 0.000 2.471 148 N HA 0.715 5.453 4.740 -0.003 0.000 0.288 148 N C 0.185 175.615 175.510 -0.133 0.000 1.220 148 N CA -0.139 52.824 53.050 -0.144 0.000 0.893 148 N CB 1.402 39.590 38.487 -0.499 0.000 1.256 148 N HN 1.696 nan 8.380 nan 0.000 0.534 149 A N -1.651 121.029 122.820 -0.235 0.000 2.462 149 A HA -0.084 4.234 4.320 -0.003 0.000 0.294 149 A C 1.231 178.785 177.584 -0.049 0.000 1.461 149 A CA 1.013 52.970 52.037 -0.134 0.000 0.765 149 A CB -2.107 16.828 19.000 -0.108 0.000 1.071 149 A HN 1.309 nan 8.150 nan 0.000 0.401 150 A N -1.022 121.769 122.820 -0.048 0.000 2.208 150 A HA 0.487 4.805 4.320 -0.003 0.000 0.209 150 A C 1.834 179.403 177.584 -0.024 0.000 1.161 150 A CA 1.552 53.602 52.037 0.022 0.000 0.782 150 A CB -0.193 18.860 19.000 0.088 0.000 0.816 150 A HN 2.130 nan 8.150 nan 0.000 0.477 151 A N -0.697 122.097 122.820 -0.042 0.000 2.470 151 A HA 0.551 4.870 4.320 -0.003 0.000 0.251 151 A C 1.191 178.790 177.584 0.024 0.000 1.245 151 A CA 0.470 52.504 52.037 -0.005 0.000 0.932 151 A CB -0.424 18.574 19.000 -0.003 0.000 1.037 151 A HN 0.570 nan 8.150 nan 0.000 0.522 152 G N -1.950 106.862 108.800 0.020 0.000 2.588 152 G HA2 0.439 4.397 3.960 -0.003 0.000 0.281 152 G HA3 0.439 4.397 3.960 -0.003 0.000 0.281 152 G C 1.191 176.131 174.900 0.066 0.000 1.236 152 G CA 0.120 45.241 45.100 0.035 0.000 0.969 152 G HN 0.518 nan 8.290 nan 0.000 0.504 153 A N -1.067 121.803 122.820 0.083 0.000 1.883 153 A HA -0.045 4.273 4.320 -0.003 0.000 0.217 153 A C 2.477 180.122 177.584 0.101 0.000 1.186 153 A CA 2.341 54.440 52.037 0.104 0.000 0.624 153 A CB -0.721 18.354 19.000 0.125 0.000 0.822 153 A HN 0.511 nan 8.150 nan 0.000 0.444 154 V N -0.518 119.456 119.914 0.100 0.000 2.273 154 V HA -0.044 4.074 4.120 -0.003 0.000 0.242 154 V C 2.866 178.941 176.094 -0.031 0.000 1.035 154 V CA 1.720 64.067 62.300 0.079 0.000 1.013 154 V CB -1.580 30.350 31.823 0.178 0.000 0.652 154 V HN 0.582 nan 8.190 nan 0.000 0.452 155 G N 0.687 109.481 108.800 -0.011 0.000 2.442 155 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.219 155 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.219 155 G C 1.818 176.750 174.900 0.053 0.000 1.141 155 G CA 1.507 46.581 45.100 -0.043 0.000 0.763 155 G HN 0.630 nan 8.290 nan 0.000 0.554 156 S N 0.037 115.798 115.700 0.100 0.000 2.423 156 S HA -0.016 4.452 4.470 -0.003 0.000 0.231 156 S C 2.200 176.889 174.600 0.147 0.000 1.014 156 S CA 1.142 59.452 58.200 0.184 0.000 0.965 156 S CB -0.137 63.153 63.200 0.151 0.000 0.785 156 S HN 0.121 nan 8.310 nan 0.000 0.495 157 V N 1.588 121.535 119.914 0.056 0.000 2.407 157 V HA -0.064 4.055 4.120 -0.003 0.000 0.245 157 V C 2.590 178.631 176.094 -0.089 0.000 1.041 157 V CA 1.137 63.447 62.300 0.017 0.000 1.040 157 V CB -0.703 31.145 31.823 0.041 0.000 0.671 157 V HN 0.402 nan 8.190 nan 0.000 0.455 158 V N 1.294 121.091 119.914 -0.196 0.000 2.278 158 V HA -0.283 3.836 4.120 -0.003 0.000 0.251 158 V C 2.621 178.538 176.094 -0.295 0.000 1.062 158 V CA 2.487 64.573 62.300 -0.357 0.000 1.038 158 V CB -1.428 29.967 31.823 -0.713 0.000 0.646 158 V HN 0.622 nan 8.190 nan 0.000 0.447 159 G N -1.626 107.032 108.800 -0.236 0.000 2.408 159 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.217 159 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.217 159 G C 1.501 176.094 174.900 -0.511 0.000 1.150 159 G CA 0.671 45.436 45.100 -0.558 0.000 0.776 159 G HN 0.564 nan 8.290 nan 0.000 0.542 160 Q N -0.400 119.271 119.800 -0.215 0.000 2.137 160 Q HA 0.140 4.478 4.340 -0.003 0.000 0.198 160 Q C 2.560 178.376 176.000 -0.307 0.000 0.960 160 Q CA 0.522 56.214 55.803 -0.185 0.000 0.847 160 Q CB -0.057 28.646 28.738 -0.058 0.000 0.915 160 Q HN 0.495 nan 8.270 nan 0.000 0.448 161 I N 0.725 121.095 120.570 -0.334 0.000 2.315 161 I HA -0.254 3.914 4.170 -0.003 0.000 0.248 161 I C 2.364 178.238 176.117 -0.405 0.000 1.117 161 I CA 0.935 61.951 61.300 -0.474 0.000 1.404 161 I CB -0.283 37.487 38.000 -0.383 0.000 1.071 161 I HN 0.148 nan 8.210 nan 0.000 0.419 162 A N 0.460 123.082 122.820 -0.331 0.000 1.898 162 A HA -0.163 4.156 4.320 -0.003 0.000 0.216 162 A C 2.287 179.712 177.584 -0.266 0.000 1.181 162 A CA 1.294 53.165 52.037 -0.277 0.000 0.620 162 A CB -0.282 18.561 19.000 -0.262 0.000 0.819 162 A HN 0.136 nan 8.150 nan 0.000 0.442 163 K N 0.024 120.243 120.400 -0.302 0.000 2.032 163 K HA -0.161 4.157 4.320 -0.003 0.000 0.209 163 K C 1.889 178.354 176.600 -0.224 0.000 1.048 163 K CA 1.760 57.898 56.287 -0.248 0.000 0.927 163 K CB -0.973 31.383 32.500 -0.241 0.000 0.712 163 K HN 0.637 nan 8.250 nan 0.000 0.441 164 L N -0.406 120.645 121.223 -0.287 0.000 2.376 164 L HA 0.041 4.380 4.340 -0.003 0.000 0.219 164 L C 1.273 177.992 176.870 -0.252 0.000 1.133 164 L CA 1.555 56.218 54.840 -0.294 0.000 0.816 164 L CB -0.328 41.461 42.059 -0.451 0.000 0.933 164 L HN -0.145 nan 8.230 nan 0.000 0.449 165 K N 1.067 121.319 120.400 -0.246 0.000 2.404 165 K HA 0.339 4.657 4.320 -0.003 0.000 0.194 165 K C 1.007 177.533 176.600 -0.123 0.000 1.023 165 K CA 0.624 56.809 56.287 -0.171 0.000 1.094 165 K CB 0.023 32.417 32.500 -0.176 0.000 0.841 165 K HN 0.549 nan 8.250 nan 0.000 0.523 166 G N 1.750 110.474 108.800 -0.127 0.000 2.248 166 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.252 166 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.252 166 G C 0.014 174.862 174.900 -0.087 0.000 1.085 166 G CA -0.236 44.807 45.100 -0.094 0.000 0.845 166 G HN 0.266 nan 8.290 nan 0.000 0.494 167 C N -0.107 119.128 119.300 -0.108 0.000 2.397 167 C HA 0.721 5.179 4.460 -0.003 0.000 0.343 167 C C 0.848 175.782 174.990 -0.093 0.000 1.188 167 C CA -1.071 57.893 59.018 -0.090 0.000 1.992 167 C CB 1.704 29.386 27.740 -0.097 0.000 2.358 167 C HN 0.628 nan 8.230 nan 0.000 0.518 168 K N 1.464 121.827 120.400 -0.061 0.000 2.339 168 K HA 0.488 4.806 4.320 -0.003 0.000 0.286 168 K C -1.140 175.434 176.600 -0.044 0.000 1.050 168 K CA -0.018 56.240 56.287 -0.048 0.000 0.956 168 K CB 0.462 32.946 32.500 -0.026 0.000 0.990 168 K HN 0.563 nan 8.250 nan 0.000 0.475 169 V N 5.080 124.946 119.914 -0.080 0.000 2.448 169 V HA 0.283 4.401 4.120 -0.003 0.000 0.295 169 V C -0.663 175.453 176.094 0.038 0.000 1.025 169 V CA -0.935 61.293 62.300 -0.120 0.000 0.859 169 V CB 1.830 33.366 31.823 -0.480 0.000 0.988 169 V HN 0.494 nan 8.190 nan 0.000 0.431 170 V N 3.989 124.006 119.914 0.171 0.000 2.357 170 V HA 0.748 4.867 4.120 -0.003 0.000 0.284 170 V C 0.618 176.888 176.094 0.292 0.000 1.018 170 V CA -0.320 62.161 62.300 0.302 0.000 0.841 170 V CB 1.570 33.663 31.823 0.450 0.000 0.991 170 V HN 0.945 nan 8.190 nan 0.000 0.437 171 G N 3.227 112.227 108.800 0.333 0.000 2.415 171 G HA2 0.720 4.678 3.960 -0.003 0.000 0.327 171 G HA3 0.720 4.678 3.960 -0.003 0.000 0.327 171 G C -0.491 174.325 174.900 -0.140 0.000 1.182 171 G CA -0.392 44.845 45.100 0.228 0.000 0.924 171 G HN 1.025 nan 8.290 nan 0.000 0.470 172 A N 1.449 124.110 122.820 -0.264 0.000 2.324 172 A HA 0.866 5.184 4.320 -0.003 0.000 0.330 172 A C -0.618 176.811 177.584 -0.258 0.000 1.165 172 A CA -0.589 51.113 52.037 -0.557 0.000 0.813 172 A CB 1.826 20.575 19.000 -0.418 0.000 1.197 172 A HN 0.991 nan 8.150 nan 0.000 0.484 173 V N 0.818 120.640 119.914 -0.153 0.000 3.159 173 V HA 0.629 4.748 4.120 -0.003 0.000 0.308 173 V C 1.050 177.240 176.094 0.160 0.000 1.190 173 V CA 0.243 62.530 62.300 -0.021 0.000 1.037 173 V CB 2.509 34.285 31.823 -0.079 0.000 1.060 173 V HN 1.164 nan 8.190 nan 0.000 0.437 174 G N 0.788 109.668 108.800 0.134 0.000 3.020 174 G HA2 0.324 4.282 3.960 -0.003 0.000 0.217 174 G HA3 0.324 4.282 3.960 -0.003 0.000 0.217 174 G C 0.337 175.206 174.900 -0.052 0.000 1.144 174 G CA 0.805 45.962 45.100 0.094 0.000 0.760 174 G HN 0.900 nan 8.290 nan 0.000 0.548 175 S N -1.243 114.435 115.700 -0.036 0.000 2.595 175 S HA 0.405 4.873 4.470 -0.003 0.000 0.281 175 S C -0.244 174.338 174.600 -0.030 0.000 1.117 175 S CA -0.626 57.545 58.200 -0.049 0.000 0.873 175 S CB 2.177 65.344 63.200 -0.057 0.000 1.108 175 S HN -0.100 nan 8.310 nan 0.000 0.477 176 D N 0.809 121.194 120.400 -0.025 0.000 2.317 176 D HA -0.005 4.633 4.640 -0.003 0.000 0.211 176 D C 1.597 177.894 176.300 -0.005 0.000 0.966 176 D CA 0.599 54.595 54.000 -0.008 0.000 0.876 176 D CB 0.203 41.000 40.800 -0.005 0.000 0.927 176 D HN 0.592 nan 8.370 nan 0.000 0.519 177 E N 0.808 120.999 120.200 -0.015 0.000 2.072 177 E HA -0.124 4.224 4.350 -0.003 0.000 0.191 177 E C 1.918 178.527 176.600 0.015 0.000 0.985 177 E CA 0.885 57.279 56.400 -0.009 0.000 0.801 177 E CB 0.023 29.702 29.700 -0.036 0.000 0.750 177 E HN 0.366 nan 8.360 nan 0.000 0.452 178 K N -0.378 120.022 120.400 -0.001 0.000 2.155 178 K HA -0.005 4.313 4.320 -0.003 0.000 0.203 178 K C 2.184 178.787 176.600 0.006 0.000 1.052 178 K CA 1.069 57.370 56.287 0.023 0.000 0.948 178 K CB -0.096 32.394 32.500 -0.018 0.000 0.728 178 K HN 0.135 nan 8.250 nan 0.000 0.448 179 V N 1.455 121.362 119.914 -0.012 0.000 2.261 179 V HA -0.273 3.845 4.120 -0.003 0.000 0.246 179 V C 2.352 178.432 176.094 -0.022 0.000 1.047 179 V CA 2.104 64.390 62.300 -0.023 0.000 1.015 179 V CB -0.711 31.120 31.823 0.013 0.000 0.642 179 V HN 0.354 nan 8.190 nan 0.000 0.446 180 A N -0.709 122.116 122.820 0.009 0.000 1.892 180 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 180 A C 2.189 179.782 177.584 0.015 0.000 1.188 180 A CA 2.520 54.567 52.037 0.016 0.000 0.631 180 A CB -0.849 18.170 19.000 0.032 0.000 0.822 180 A HN 0.683 nan 8.150 nan 0.000 0.447 181 Y N 0.523 120.767 120.300 -0.094 0.000 2.133 181 Y HA -0.113 4.435 4.550 -0.003 0.000 0.287 181 Y C 1.968 177.778 175.900 -0.149 0.000 1.134 181 Y CA 1.760 59.797 58.100 -0.106 0.000 1.133 181 Y CB -0.504 37.892 38.460 -0.106 0.000 0.987 181 Y HN 0.190 nan 8.280 nan 0.000 0.502 182 L N 0.200 121.150 121.223 -0.455 0.000 2.187 182 L HA -0.272 4.066 4.340 -0.003 0.000 0.213 182 L C 2.394 179.018 176.870 -0.410 0.000 1.100 182 L CA 1.587 56.012 54.840 -0.692 0.000 0.765 182 L CB -0.698 40.822 42.059 -0.897 0.000 0.904 182 L HN 0.384 nan 8.230 nan 0.000 0.437 183 Q N 0.313 119.982 119.800 -0.218 0.000 2.119 183 Q HA -0.199 4.139 4.340 -0.003 0.000 0.201 183 Q C 2.694 178.639 176.000 -0.092 0.000 0.972 183 Q CA 1.997 57.748 55.803 -0.086 0.000 0.847 183 Q CB -0.205 28.511 28.738 -0.038 0.000 0.903 183 Q HN 0.584 nan 8.270 nan 0.000 0.433 184 K N 1.239 121.549 120.400 -0.151 0.000 2.057 184 K HA -0.080 4.238 4.320 -0.003 0.000 0.207 184 K C 1.706 178.205 176.600 -0.167 0.000 1.049 184 K CA 1.312 57.514 56.287 -0.141 0.000 0.931 184 K CB -1.174 31.246 32.500 -0.134 0.000 0.714 184 K HN 0.207 nan 8.250 nan 0.000 0.440 185 L N -0.545 120.505 121.223 -0.287 0.000 2.549 185 L HA 0.055 4.394 4.340 -0.003 0.000 0.230 185 L C 1.792 178.671 176.870 0.015 0.000 1.162 185 L CA 0.834 55.568 54.840 -0.175 0.000 0.834 185 L CB -0.600 41.304 42.059 -0.258 0.000 0.947 185 L HN 0.707 nan 8.230 nan 0.000 0.452 186 G N -0.566 108.255 108.800 0.036 0.000 2.132 186 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.234 186 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.234 186 G C 0.207 175.200 174.900 0.155 0.000 0.989 186 G CA -0.532 44.608 45.100 0.067 0.000 0.676 186 G HN 0.240 nan 8.290 nan 0.000 0.522 187 F N 0.758 120.659 119.950 -0.081 0.000 2.595 187 F HA 0.224 4.750 4.527 -0.003 0.000 0.359 187 F C 1.755 177.545 175.800 -0.016 0.000 1.147 187 F CA 0.280 58.253 58.000 -0.046 0.000 1.341 187 F CB 0.524 39.501 39.000 -0.038 0.000 1.104 187 F HN 0.102 nan 8.300 nan 0.000 0.603 188 D N 0.896 121.372 120.400 0.127 0.000 2.085 188 D HA -0.032 4.606 4.640 -0.003 0.000 0.199 188 D C -0.236 176.147 176.300 0.138 0.000 0.981 188 D CA 1.279 55.334 54.000 0.092 0.000 0.834 188 D CB 0.059 40.883 40.800 0.042 0.000 0.992 188 D HN 0.047 nan 8.370 nan 0.000 0.457 189 V N 0.794 120.825 119.914 0.196 0.000 2.604 189 V HA 0.530 4.648 4.120 -0.003 0.000 0.305 189 V C -0.466 175.811 176.094 0.305 0.000 1.043 189 V CA -0.872 61.569 62.300 0.236 0.000 0.888 189 V CB 2.416 34.391 31.823 0.252 0.000 0.995 189 V HN -0.159 nan 8.190 nan 0.000 0.429 190 V N 5.106 125.177 119.914 0.262 0.000 2.760 190 V HA 0.712 4.831 4.120 -0.003 0.000 0.309 190 V C -0.765 175.496 176.094 0.277 0.000 1.077 190 V CA -0.584 61.830 62.300 0.189 0.000 0.910 190 V CB 1.620 33.460 31.823 0.029 0.000 1.008 190 V HN 0.869 nan 8.190 nan 0.000 0.424 191 F N 1.129 121.140 119.950 0.102 0.000 2.643 191 F HA 0.663 5.188 4.527 -0.003 0.000 0.314 191 F C -0.619 175.250 175.800 0.115 0.000 1.096 191 F CA -1.077 56.980 58.000 0.094 0.000 0.953 191 F CB 1.811 40.872 39.000 0.101 0.000 1.345 191 F HN 0.349 nan 8.300 nan 0.000 0.468 192 N N 1.783 120.633 118.700 0.250 0.000 2.437 192 N HA 0.067 4.806 4.740 -0.003 0.000 0.243 192 N C 0.345 176.003 175.510 0.245 0.000 1.041 192 N CA -0.438 52.686 53.050 0.123 0.000 0.940 192 N CB 0.537 39.053 38.487 0.049 0.000 1.133 192 N HN 0.883 nan 8.380 nan 0.000 0.506 193 Y N 3.047 123.452 120.300 0.175 0.000 2.497 193 Y HA 0.095 4.644 4.550 -0.002 0.000 0.292 193 Y C 1.401 177.428 175.900 0.211 0.000 1.137 193 Y CA 0.924 59.215 58.100 0.319 0.000 1.285 193 Y CB 0.111 38.781 38.460 0.350 0.000 0.991 193 Y HN 0.334 nan 8.280 nan 0.000 0.556 194 K N 0.261 120.276 120.400 -0.642 0.000 2.186 194 K HA -0.038 4.280 4.320 -0.003 0.000 0.202 194 K C 2.081 178.581 176.600 -0.166 0.000 1.052 194 K CA 1.494 57.481 56.287 -0.500 0.000 0.965 194 K CB -0.030 32.146 32.500 -0.540 0.000 0.746 194 K HN 0.575 nan 8.250 nan 0.000 0.457 195 T N -1.262 113.242 114.554 -0.082 0.000 3.044 195 T HA 0.046 4.394 4.350 -0.003 0.000 0.255 195 T C 0.969 175.677 174.700 0.014 0.000 1.073 195 T CA -0.123 61.962 62.100 -0.025 0.000 1.125 195 T CB -0.538 68.323 68.868 -0.011 0.000 0.908 195 T HN -0.035 nan 8.240 nan 0.000 0.480 196 V N 0.505 120.455 119.914 0.061 0.000 2.763 196 V HA 0.628 4.746 4.120 -0.003 0.000 0.306 196 V C 1.597 177.702 176.094 0.017 0.000 1.059 196 V CA 0.141 62.467 62.300 0.043 0.000 1.138 196 V CB -0.336 31.517 31.823 0.050 0.000 0.940 196 V HN 0.520 nan 8.190 nan 0.000 0.489 197 E N 2.927 123.122 120.200 -0.008 0.000 2.017 197 E HA -0.061 4.288 4.350 -0.003 0.000 0.193 197 E C 1.542 178.135 176.600 -0.012 0.000 0.997 197 E CA 1.634 58.028 56.400 -0.011 0.000 0.804 197 E CB -0.339 29.350 29.700 -0.020 0.000 0.757 197 E HN 1.183 nan 8.360 nan 0.000 0.448 198 S N -1.011 114.670 115.700 -0.032 0.000 2.605 198 S HA 0.439 4.907 4.470 -0.003 0.000 0.308 198 S C 0.557 175.116 174.600 -0.069 0.000 1.113 198 S CA -0.267 57.909 58.200 -0.040 0.000 1.049 198 S CB 1.211 64.383 63.200 -0.047 0.000 1.001 198 S HN 0.441 nan 8.310 nan 0.000 0.480 199 L N 5.209 126.400 121.223 -0.053 0.000 2.012 199 L HA 0.016 4.354 4.340 -0.003 0.000 0.210 199 L C 2.343 179.120 176.870 -0.154 0.000 1.073 199 L CA 2.325 57.107 54.840 -0.096 0.000 0.748 199 L CB -0.867 41.125 42.059 -0.112 0.000 0.891 199 L HN 0.962 nan 8.230 nan 0.000 0.431 200 E N -0.348 119.777 120.200 -0.125 0.000 2.086 200 E HA -0.313 4.035 4.350 -0.003 0.000 0.205 200 E C 1.932 178.474 176.600 -0.097 0.000 1.027 200 E CA 2.293 58.628 56.400 -0.107 0.000 0.830 200 E CB -0.144 29.509 29.700 -0.078 0.000 0.751 200 E HN 0.716 nan 8.360 nan 0.000 0.456 201 E N -0.730 119.411 120.200 -0.098 0.000 2.107 201 E HA -0.095 4.254 4.350 -0.003 0.000 0.191 201 E C 2.159 178.682 176.600 -0.128 0.000 0.982 201 E CA 1.346 57.691 56.400 -0.092 0.000 0.809 201 E CB -0.061 29.593 29.700 -0.077 0.000 0.756 201 E HN 0.291 nan 8.360 nan 0.000 0.459 202 T N 2.083 116.513 114.554 -0.207 0.000 2.746 202 T HA -0.119 4.229 4.350 -0.003 0.000 0.267 202 T C 2.037 176.564 174.700 -0.288 0.000 1.039 202 T CA 0.868 62.758 62.100 -0.349 0.000 1.142 202 T CB -0.192 68.263 68.868 -0.689 0.000 0.866 202 T HN 0.084 nan 8.240 nan 0.000 0.444 203 L N 0.416 121.523 121.223 -0.193 0.000 2.093 203 L HA -0.024 4.314 4.340 -0.003 0.000 0.208 203 L C 2.631 179.564 176.870 0.105 0.000 1.085 203 L CA 1.021 55.875 54.840 0.023 0.000 0.755 203 L CB -0.403 41.657 42.059 0.002 0.000 0.904 203 L HN 0.160 nan 8.230 nan 0.000 0.435 204 K N 1.201 121.606 120.400 0.008 0.000 2.097 204 K HA -0.153 4.165 4.320 -0.003 0.000 0.205 204 K C 2.304 178.890 176.600 -0.024 0.000 1.050 204 K CA 1.945 58.231 56.287 -0.002 0.000 0.938 204 K CB -0.175 32.309 32.500 -0.025 0.000 0.718 204 K HN 0.105 nan 8.250 nan 0.000 0.442 205 K N 0.010 120.386 120.400 -0.041 0.000 2.228 205 K HA 0.185 4.503 4.320 -0.003 0.000 0.202 205 K C 2.128 178.714 176.600 -0.023 0.000 1.051 205 K CA 1.254 57.517 56.287 -0.041 0.000 0.960 205 K CB -0.818 31.649 32.500 -0.055 0.000 0.743 205 K HN 0.380 nan 8.250 nan 0.000 0.458 206 A N -0.255 122.567 122.820 0.004 0.000 1.970 206 A HA 0.202 4.520 4.320 -0.003 0.000 0.216 206 A C 1.513 179.114 177.584 0.029 0.000 1.170 206 A CA 1.546 53.621 52.037 0.064 0.000 0.645 206 A CB 0.060 19.157 19.000 0.161 0.000 0.816 206 A HN 0.534 nan 8.150 nan 0.000 0.447 207 S N -0.946 114.720 115.700 -0.058 0.000 2.461 207 S HA 0.473 4.941 4.470 -0.003 0.000 0.216 207 S C -2.444 172.027 174.600 -0.216 0.000 1.201 207 S CA -1.097 56.956 58.200 -0.246 0.000 1.171 207 S CB 1.020 63.819 63.200 -0.668 0.000 1.169 207 S HN 0.020 nan 8.310 nan 0.000 0.456 208 P HA -0.079 nan 4.420 nan 0.000 0.217 208 P C 0.148 177.387 177.300 -0.101 0.000 1.148 208 P CA 1.333 64.380 63.100 -0.088 0.000 0.828 208 P CB 0.035 31.698 31.700 -0.063 0.000 0.783 209 D N -1.771 118.548 120.400 -0.135 0.000 2.340 209 D HA 0.316 4.954 4.640 -0.003 0.000 0.220 209 D C 1.130 177.346 176.300 -0.141 0.000 1.039 209 D CA 0.740 54.672 54.000 -0.114 0.000 0.866 209 D CB -0.091 40.650 40.800 -0.098 0.000 0.913 209 D HN 0.140 nan 8.370 nan 0.000 0.523 210 G N -0.086 108.572 108.800 -0.238 0.000 2.631 210 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.504 210 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.504 210 G C -1.335 173.279 174.900 -0.478 0.000 1.306 210 G CA -1.109 43.845 45.100 -0.244 0.000 0.897 210 G HN 0.124 nan 8.290 nan 0.000 0.520 211 Y N 0.527 120.834 120.300 0.012 0.000 2.341 211 Y HA 0.463 5.012 4.550 -0.003 0.000 0.338 211 Y C 1.238 177.169 175.900 0.052 0.000 0.965 211 Y CA -0.635 57.485 58.100 0.034 0.000 1.108 211 Y CB 1.961 40.439 38.460 0.031 0.000 1.180 211 Y HN 0.516 nan 8.280 nan 0.000 0.458 212 D N 1.376 121.872 120.400 0.161 0.000 2.137 212 D HA -0.017 4.621 4.640 -0.003 0.000 0.202 212 D C -0.142 176.261 176.300 0.171 0.000 0.970 212 D CA 1.304 55.385 54.000 0.134 0.000 0.837 212 D CB 0.323 41.176 40.800 0.089 0.000 0.981 212 D HN 0.347 nan 8.370 nan 0.000 0.475 213 C N 0.092 119.519 119.300 0.211 0.000 2.797 213 C HA 0.446 4.904 4.460 -0.003 0.000 0.306 213 C C -0.914 174.270 174.990 0.324 0.000 1.207 213 C CA -0.984 58.168 59.018 0.224 0.000 1.507 213 C CB 1.505 29.345 27.740 0.167 0.000 2.028 213 C HN 0.242 nan 8.230 nan 0.000 0.475 214 Y N 1.856 122.243 120.300 0.144 0.000 2.329 214 Y HA 0.562 5.111 4.550 -0.003 0.000 0.328 214 Y C -1.327 174.678 175.900 0.175 0.000 0.992 214 Y CA -1.829 56.356 58.100 0.142 0.000 1.151 214 Y CB 0.850 39.368 38.460 0.097 0.000 1.150 214 Y HN 0.700 nan 8.280 nan 0.000 0.450 215 F N 6.658 126.616 119.950 0.014 0.000 2.350 215 F HA 0.330 4.855 4.527 -0.002 0.000 0.365 215 F C -0.448 175.150 175.800 -0.336 0.000 1.122 215 F CA -0.399 57.538 58.000 -0.106 0.000 1.139 215 F CB 0.342 39.352 39.000 0.017 0.000 1.220 215 F HN 0.524 nan 8.300 nan 0.000 0.499 216 D N 4.794 124.853 120.400 -0.570 0.000 2.392 216 D HA 0.223 4.862 4.640 -0.003 0.000 0.228 216 D C 0.007 176.142 176.300 -0.274 0.000 1.074 216 D CA -0.174 53.451 54.000 -0.625 0.000 0.838 216 D CB 0.673 40.979 40.800 -0.824 0.000 1.067 216 D HN 0.484 nan 8.370 nan 0.000 0.511 217 N N 2.527 121.151 118.700 -0.126 0.000 2.220 217 N HA 0.011 4.750 4.740 -0.003 0.000 0.195 217 N C 1.350 176.763 175.510 -0.162 0.000 1.123 217 N CA 0.372 53.378 53.050 -0.073 0.000 0.874 217 N CB 1.407 39.910 38.487 0.026 0.000 0.995 217 N HN 0.443 nan 8.380 nan 0.000 0.498 218 V N -2.776 117.012 119.914 -0.210 0.000 3.013 218 V HA 0.509 4.627 4.120 -0.003 0.000 0.238 218 V C 1.085 177.069 176.094 -0.184 0.000 1.161 218 V CA 1.043 63.185 62.300 -0.265 0.000 1.170 218 V CB -0.022 31.553 31.823 -0.412 0.000 0.917 218 V HN 0.217 nan 8.190 nan 0.000 0.478 219 G N 0.018 108.774 108.800 -0.073 0.000 2.642 219 G HA2 0.290 4.248 3.960 -0.003 0.000 0.231 219 G HA3 0.290 4.248 3.960 -0.003 0.000 0.231 219 G C 1.079 176.014 174.900 0.059 0.000 1.338 219 G CA 0.152 45.253 45.100 0.001 0.000 0.883 219 G HN 2.405 nan 8.290 nan 0.000 0.570 220 G N -1.193 107.637 108.800 0.050 0.000 2.578 220 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.275 220 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.275 220 G C 0.859 175.820 174.900 0.101 0.000 1.271 220 G CA 1.273 46.410 45.100 0.063 0.000 0.941 220 G HN 1.612 nan 8.290 nan 0.000 0.564 221 E N -0.720 119.536 120.200 0.094 0.000 2.204 221 E HA -0.038 4.311 4.350 -0.003 0.000 0.195 221 E C 2.195 178.851 176.600 0.094 0.000 0.990 221 E CA 1.298 57.747 56.400 0.081 0.000 0.821 221 E CB -0.100 29.640 29.700 0.065 0.000 0.750 221 E HN 0.424 nan 8.360 nan 0.000 0.477 222 F N 0.824 120.783 119.950 0.015 0.000 2.095 222 F HA -0.248 4.277 4.527 -0.003 0.000 0.298 222 F C 2.345 178.161 175.800 0.026 0.000 1.104 222 F CA 1.425 59.432 58.000 0.012 0.000 1.232 222 F CB 0.013 38.992 39.000 -0.035 0.000 0.987 222 F HN -0.105 nan 8.300 nan 0.000 0.475 223 S N 0.386 116.314 115.700 0.379 0.000 2.402 223 S HA -0.158 4.310 4.470 -0.003 0.000 0.229 223 S C 1.568 176.248 174.600 0.133 0.000 1.021 223 S CA 1.081 59.491 58.200 0.350 0.000 0.974 223 S CB -0.416 63.002 63.200 0.363 0.000 0.800 223 S HN 0.438 nan 8.310 nan 0.000 0.484 224 N N 1.410 120.156 118.700 0.076 0.000 2.223 224 N HA -0.055 4.683 4.740 -0.003 0.000 0.185 224 N C 1.658 177.148 175.510 -0.033 0.000 1.016 224 N CA 1.384 54.450 53.050 0.027 0.000 0.863 224 N CB -0.818 37.684 38.487 0.025 0.000 0.983 224 N HN 0.368 nan 8.380 nan 0.000 0.429 225 T N 0.439 114.935 114.554 -0.098 0.000 2.812 225 T HA 0.015 4.364 4.350 -0.003 0.000 0.264 225 T C 2.198 176.778 174.700 -0.200 0.000 1.042 225 T CA 0.583 62.586 62.100 -0.162 0.000 1.140 225 T CB -0.278 68.438 68.868 -0.254 0.000 0.870 225 T HN -0.042 nan 8.240 nan 0.000 0.445 226 V N 1.660 121.403 119.914 -0.286 0.000 2.295 226 V HA -0.130 3.988 4.120 -0.003 0.000 0.246 226 V C 2.428 178.394 176.094 -0.212 0.000 1.049 226 V CA 1.379 63.444 62.300 -0.392 0.000 1.024 226 V CB -0.681 30.662 31.823 -0.800 0.000 0.648 226 V HN 0.461 nan 8.190 nan 0.000 0.447 227 I N 1.046 121.558 120.570 -0.096 0.000 2.248 227 I HA -0.249 3.920 4.170 -0.003 0.000 0.248 227 I C 2.446 178.567 176.117 0.007 0.000 1.107 227 I CA 1.802 63.105 61.300 0.004 0.000 1.373 227 I CB -0.800 37.233 38.000 0.054 0.000 1.055 227 I HN 0.449 nan 8.210 nan 0.000 0.418 228 G N -0.356 108.433 108.800 -0.018 0.000 2.586 228 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.215 228 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.215 228 G C 1.343 176.248 174.900 0.008 0.000 1.128 228 G CA 0.335 45.429 45.100 -0.010 0.000 0.774 228 G HN 0.420 nan 8.290 nan 0.000 0.543 229 Q N -0.603 119.213 119.800 0.026 0.000 2.171 229 Q HA 0.258 4.597 4.340 -0.003 0.000 0.218 229 Q C 0.349 176.451 176.000 0.168 0.000 0.822 229 Q CA -0.224 55.642 55.803 0.105 0.000 0.987 229 Q CB 0.626 29.478 28.738 0.189 0.000 1.144 229 Q HN 0.331 nan 8.270 nan 0.000 0.494 230 M N 1.429 121.096 119.600 0.112 0.000 2.233 230 M HA 0.189 4.667 4.480 -0.003 0.000 0.350 230 M C 0.471 176.821 176.300 0.083 0.000 1.176 230 M CA 0.234 55.611 55.300 0.129 0.000 1.150 230 M CB 0.325 32.990 32.600 0.108 0.000 1.530 230 M HN -0.124 nan 8.290 nan 0.000 0.459 231 K N 1.358 121.805 120.400 0.078 0.000 2.230 231 K HA 0.090 4.408 4.320 -0.003 0.000 0.253 231 K C 0.153 176.745 176.600 -0.014 0.000 1.008 231 K CA -0.219 56.084 56.287 0.026 0.000 0.910 231 K CB 0.507 33.026 32.500 0.031 0.000 0.994 231 K HN 0.440 nan 8.250 nan 0.000 0.495 232 K N 1.302 121.640 120.400 -0.103 0.000 2.451 232 K HA -0.080 4.238 4.320 -0.003 0.000 0.280 232 K C -0.717 175.720 176.600 -0.272 0.000 1.020 232 K CA 0.268 56.362 56.287 -0.322 0.000 1.008 232 K CB 0.031 32.229 32.500 -0.504 0.000 0.917 232 K HN 0.482 nan 8.250 nan 0.000 0.478 233 F N -0.300 119.665 119.950 0.025 0.000 2.988 233 F HA -0.190 4.336 4.527 -0.003 0.000 0.287 233 F C 0.842 176.670 175.800 0.047 0.000 0.781 233 F CA 0.721 58.738 58.000 0.028 0.000 1.221 233 F CB -2.368 36.642 39.000 0.016 0.000 1.392 233 F HN 0.706 nan 8.300 nan 0.000 0.425 234 G N 0.759 109.653 108.800 0.158 0.000 2.554 234 G HA2 0.446 4.405 3.960 -0.003 0.000 0.238 234 G HA3 0.446 4.405 3.960 -0.003 0.000 0.238 234 G C 0.118 175.113 174.900 0.158 0.000 1.259 234 G CA -0.660 44.532 45.100 0.154 0.000 0.843 234 G HN 0.339 nan 8.290 nan 0.000 0.582 235 R N 0.588 121.181 120.500 0.156 0.000 2.439 235 R HA 0.388 4.726 4.340 -0.003 0.000 0.310 235 R C -0.602 175.789 176.300 0.150 0.000 0.955 235 R CA -0.582 55.599 56.100 0.135 0.000 0.853 235 R CB 1.962 32.327 30.300 0.108 0.000 1.171 235 R HN 0.393 nan 8.270 nan 0.000 0.449 236 I N 2.064 122.710 120.570 0.127 0.000 2.354 236 I HA 0.393 4.561 4.170 -0.003 0.000 0.292 236 I C 0.116 176.240 176.117 0.013 0.000 0.989 236 I CA -0.865 60.490 61.300 0.091 0.000 1.188 236 I CB 1.952 40.024 38.000 0.120 0.000 1.342 236 I HN 0.601 nan 8.210 nan 0.000 0.457 237 A N 7.963 130.739 122.820 -0.073 0.000 2.260 237 A HA 0.646 4.964 4.320 -0.003 0.000 0.312 237 A C -0.288 177.207 177.584 -0.149 0.000 1.321 237 A CA -0.404 51.580 52.037 -0.089 0.000 0.928 237 A CB -0.067 18.780 19.000 -0.256 0.000 1.158 237 A HN 0.712 nan 8.150 nan 0.000 0.542 238 I N 3.083 123.643 120.570 -0.015 0.000 2.291 238 I HA 0.118 4.286 4.170 -0.003 0.000 0.292 238 I C 0.975 176.950 176.117 -0.237 0.000 1.064 238 I CA -0.285 60.944 61.300 -0.119 0.000 1.269 238 I CB 1.074 39.040 38.000 -0.057 0.000 1.418 238 I HN 0.838 nan 8.210 nan 0.000 0.485 239 C N 4.598 123.673 119.300 -0.375 0.000 2.406 239 C HA 0.596 5.055 4.460 -0.003 0.000 0.343 239 C C 1.054 175.882 174.990 -0.270 0.000 1.397 239 C CA 0.553 59.215 59.018 -0.593 0.000 2.069 239 C CB -0.251 27.206 27.740 -0.472 0.000 2.374 239 C HN 0.824 nan 8.230 nan 0.000 0.545 240 G N -0.927 107.800 108.800 -0.122 0.000 2.687 240 G HA2 0.625 4.583 3.960 -0.003 0.000 0.291 240 G HA3 0.625 4.583 3.960 -0.003 0.000 0.291 240 G C -1.350 173.519 174.900 -0.053 0.000 1.420 240 G CA 0.271 45.385 45.100 0.023 0.000 0.796 240 G HN 1.025 nan 8.290 nan 0.000 0.485 241 A N 0.424 123.188 122.820 -0.092 0.000 3.410 241 A HA 0.434 4.752 4.320 -0.003 0.000 0.276 241 A C 1.103 178.206 177.584 -0.802 0.000 0.995 241 A CA -0.021 51.859 52.037 -0.262 0.000 0.934 241 A CB -0.570 18.389 19.000 -0.069 0.000 1.191 241 A HN 1.301 nan 8.150 nan 0.000 0.511 242 I N -1.297 118.760 120.570 -0.856 0.000 2.614 242 I HA -0.128 4.040 4.170 -0.003 0.000 0.258 242 I C 1.906 177.635 176.117 -0.647 0.000 1.189 242 I CA 1.998 62.621 61.300 -1.128 0.000 1.462 242 I CB -0.247 37.481 38.000 -0.452 0.000 1.092 242 I HN 0.452 nan 8.210 nan 0.000 0.442 243 S N 1.174 116.635 115.700 -0.400 0.000 2.447 243 S HA -0.158 4.310 4.470 -0.003 0.000 0.233 243 S C 1.953 176.454 174.600 -0.164 0.000 1.006 243 S CA 1.389 59.464 58.200 -0.209 0.000 0.957 243 S CB -1.117 62.002 63.200 -0.134 0.000 0.773 243 S HN 0.746 nan 8.310 nan 0.000 0.507 244 T N -2.432 111.993 114.554 -0.215 0.000 3.044 244 T HA 0.188 4.536 4.350 -0.003 0.000 0.250 244 T C 1.366 176.090 174.700 0.040 0.000 1.081 244 T CA -0.135 61.925 62.100 -0.067 0.000 1.040 244 T CB -0.525 68.340 68.868 -0.006 0.000 0.962 244 T HN 0.323 nan 8.240 nan 0.000 0.506 245 Y N 2.586 122.847 120.300 -0.064 0.000 2.293 245 Y HA 0.202 4.750 4.550 -0.003 0.000 0.291 245 Y C 2.039 177.859 175.900 -0.134 0.000 1.137 245 Y CA 0.005 58.066 58.100 -0.064 0.000 1.202 245 Y CB -0.573 37.863 38.460 -0.041 0.000 0.990 245 Y HN 0.351 nan 8.280 nan 0.000 0.537 246 N N 0.003 118.636 118.700 -0.112 0.000 2.204 246 N HA 0.038 4.777 4.740 -0.003 0.000 0.219 246 N C 0.190 175.525 175.510 -0.293 0.000 1.151 246 N CA -0.047 52.766 53.050 -0.395 0.000 0.867 246 N CB 0.477 38.285 38.487 -1.131 0.000 1.043 246 N HN 0.212 nan 8.380 nan 0.000 0.516 247 R N 1.610 122.037 120.500 -0.122 0.000 2.298 247 R HA 0.096 4.434 4.340 -0.003 0.000 0.310 247 R C 1.200 177.487 176.300 -0.022 0.000 1.068 247 R CA 0.146 56.214 56.100 -0.054 0.000 0.957 247 R CB 0.548 30.837 30.300 -0.019 0.000 1.003 247 R HN 0.017 nan 8.270 nan 0.000 0.454 248 T N 0.440 114.993 114.554 -0.003 0.000 3.081 248 T HA 0.151 4.499 4.350 -0.003 0.000 0.255 248 T C 1.000 175.710 174.700 0.016 0.000 1.113 248 T CA 0.259 62.367 62.100 0.012 0.000 1.082 248 T CB 0.406 69.290 68.868 0.026 0.000 0.939 248 T HN 0.578 nan 8.240 nan 0.000 0.506 249 G N 2.216 111.027 108.800 0.017 0.000 2.695 249 G HA2 0.612 4.570 3.960 -0.003 0.000 0.213 249 G HA3 0.612 4.570 3.960 -0.003 0.000 0.213 249 G C -2.108 172.802 174.900 0.015 0.000 1.406 249 G CA -1.267 43.843 45.100 0.017 0.000 1.049 249 G HN 0.309 nan 8.290 nan 0.000 0.573 250 P HA 0.191 nan 4.420 nan 0.000 0.271 250 P C -0.217 177.094 177.300 0.019 0.000 1.244 250 P CA -0.339 62.770 63.100 0.016 0.000 0.793 250 P CB 0.683 32.392 31.700 0.015 0.000 0.984 251 L N 1.503 122.738 121.223 0.020 0.000 2.464 251 L HA 0.232 4.570 4.340 -0.003 0.000 0.264 251 L C -1.431 175.453 176.870 0.024 0.000 1.199 251 L CA -1.594 53.260 54.840 0.023 0.000 0.818 251 L CB -0.261 41.813 42.059 0.026 0.000 1.102 251 L HN 0.406 nan 8.230 nan 0.000 0.473 252 P HA 0.256 nan 4.420 nan 0.000 0.276 252 P C -2.568 174.749 177.300 0.028 0.000 1.261 252 P CA -1.398 61.719 63.100 0.029 0.000 0.800 252 P CB -0.599 31.121 31.700 0.034 0.000 1.066 253 P HA 0.076 nan 4.420 nan 0.000 0.261 253 P C 0.682 178.000 177.300 0.030 0.000 1.173 253 P CA 0.544 63.659 63.100 0.025 0.000 0.760 253 P CB -0.089 31.624 31.700 0.022 0.000 0.783 254 G N 4.376 113.193 108.800 0.030 0.000 2.683 254 G HA2 0.293 4.251 3.960 -0.003 0.000 0.260 254 G HA3 0.293 4.251 3.960 -0.003 0.000 0.260 254 G C -2.313 172.609 174.900 0.037 0.000 1.238 254 G CA -0.859 44.262 45.100 0.035 0.000 0.934 254 G HN 0.373 nan 8.290 nan 0.000 0.534 255 P HA 0.209 nan 4.420 nan 0.000 0.271 255 P C -2.527 174.794 177.300 0.036 0.000 1.218 255 P CA -1.189 61.938 63.100 0.046 0.000 0.780 255 P CB 0.374 32.112 31.700 0.062 0.000 0.901 256 P HA 0.215 nan 4.420 nan 0.000 0.275 256 P C -2.207 175.109 177.300 0.028 0.000 1.276 256 P CA -1.669 61.444 63.100 0.020 0.000 0.782 256 P CB 0.024 31.729 31.700 0.008 0.000 0.851 257 P HA -0.096 nan 4.420 nan 0.000 0.219 257 P C 1.181 178.508 177.300 0.045 0.000 1.150 257 P CA 1.265 64.388 63.100 0.038 0.000 0.814 257 P CB 0.200 31.919 31.700 0.033 0.000 0.787 258 E N -0.632 119.587 120.200 0.033 0.000 2.150 258 E HA -0.102 4.247 4.350 -0.003 0.000 0.193 258 E C 1.884 178.519 176.600 0.059 0.000 0.985 258 E CA 0.793 57.215 56.400 0.037 0.000 0.814 258 E CB -0.507 29.193 29.700 -0.000 0.000 0.752 258 E HN 0.272 nan 8.360 nan 0.000 0.466 259 I N 0.038 120.633 120.570 0.042 0.000 2.333 259 I HA -0.197 3.971 4.170 -0.003 0.000 0.246 259 I C 2.166 178.341 176.117 0.096 0.000 1.106 259 I CA 0.469 61.805 61.300 0.060 0.000 1.411 259 I CB -0.055 37.960 38.000 0.025 0.000 1.082 259 I HN -0.022 nan 8.210 nan 0.000 0.420 260 V N 1.308 121.267 119.914 0.075 0.000 2.287 260 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 260 V C 2.331 178.471 176.094 0.077 0.000 1.053 260 V CA 2.055 64.399 62.300 0.074 0.000 1.027 260 V CB -0.438 31.425 31.823 0.067 0.000 0.646 260 V HN 0.319 nan 8.190 nan 0.000 0.447 261 I N -1.534 119.088 120.570 0.086 0.000 2.202 261 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 261 I C 2.396 178.565 176.117 0.087 0.000 1.091 261 I CA 1.863 63.212 61.300 0.081 0.000 1.368 261 I CB -0.434 37.616 38.000 0.084 0.000 1.058 261 I HN 0.277 nan 8.210 nan 0.000 0.410 262 Y N 1.341 121.631 120.300 -0.016 0.000 2.224 262 Y HA -0.253 4.296 4.550 -0.003 0.000 0.289 262 Y C 2.447 178.301 175.900 -0.077 0.000 1.146 262 Y CA 1.534 59.612 58.100 -0.037 0.000 1.182 262 Y CB 0.009 38.449 38.460 -0.032 0.000 0.983 262 Y HN 0.181 nan 8.280 nan 0.000 0.524 263 Q N 0.560 120.383 119.800 0.037 0.000 2.403 263 Q HA -0.036 4.302 4.340 -0.003 0.000 0.203 263 Q C -0.233 175.667 176.000 -0.166 0.000 0.932 263 Q CA 0.647 56.399 55.803 -0.084 0.000 0.945 263 Q CB -0.113 28.633 28.738 0.013 0.000 1.045 263 Q HN 0.574 nan 8.270 nan 0.000 0.511 264 E N 0.872 121.020 120.200 -0.086 0.000 2.228 264 E HA -0.214 4.134 4.350 -0.003 0.000 0.213 264 E C -0.678 175.978 176.600 0.093 0.000 1.282 264 E CA 0.052 56.457 56.400 0.008 0.000 0.707 264 E CB -1.792 27.923 29.700 0.025 0.000 1.150 264 E HN 0.348 nan 8.360 nan 0.000 0.362 265 L N 0.247 121.517 121.223 0.078 0.000 2.439 265 L HA 0.308 4.646 4.340 -0.003 0.000 0.269 265 L C 0.977 177.916 176.870 0.115 0.000 1.179 265 L CA 0.036 54.939 54.840 0.105 0.000 0.828 265 L CB 0.614 42.731 42.059 0.096 0.000 1.106 265 L HN 0.164 nan 8.230 nan 0.000 0.467 266 R N 3.417 123.990 120.500 0.122 0.000 2.343 266 R HA 0.586 4.924 4.340 -0.003 0.000 0.320 266 R C -1.244 175.112 176.300 0.094 0.000 0.956 266 R CA -0.502 55.659 56.100 0.102 0.000 0.836 266 R CB 1.020 31.378 30.300 0.098 0.000 1.151 266 R HN 0.604 nan 8.270 nan 0.000 0.450 267 M N 3.243 122.891 119.600 0.081 0.000 2.253 267 M HA 0.376 4.854 4.480 -0.003 0.000 0.314 267 M C -0.923 175.418 176.300 0.068 0.000 1.019 267 M CA -0.566 54.778 55.300 0.074 0.000 0.932 267 M CB 2.341 34.984 32.600 0.072 0.000 1.606 267 M HN 0.514 nan 8.290 nan 0.000 0.430 268 E N 1.979 122.223 120.200 0.074 0.000 2.263 268 E HA 0.720 5.068 4.350 -0.003 0.000 0.268 268 E C -1.606 175.085 176.600 0.151 0.000 0.884 268 E CA -0.519 55.938 56.400 0.095 0.000 0.766 268 E CB 2.209 31.963 29.700 0.090 0.000 1.196 268 E HN 0.840 nan 8.360 nan 0.000 0.416 269 A N 3.548 126.453 122.820 0.141 0.000 2.293 269 A HA 0.795 5.114 4.320 -0.003 0.000 0.302 269 A C -0.935 176.801 177.584 0.252 0.000 1.119 269 A CA -0.437 51.685 52.037 0.141 0.000 0.823 269 A CB 0.180 19.203 19.000 0.039 0.000 1.097 269 A HN 0.567 nan 8.150 nan 0.000 0.491 270 F N -0.887 119.074 119.950 0.017 0.000 2.678 270 F HA 0.678 5.202 4.527 -0.004 0.000 0.308 270 F C -1.435 174.404 175.800 0.066 0.000 1.118 270 F CA -1.152 56.885 58.000 0.062 0.000 0.959 270 F CB 1.153 40.275 39.000 0.203 0.000 1.305 270 F HN 0.352 nan 8.300 nan 0.000 0.443 271 V N 2.920 122.859 119.914 0.042 0.000 2.540 271 V HA 0.254 4.372 4.120 -0.003 0.000 0.302 271 V C 1.015 177.199 176.094 0.150 0.000 1.035 271 V CA -0.470 61.816 62.300 -0.024 0.000 0.873 271 V CB 1.449 33.286 31.823 0.023 0.000 0.992 271 V HN 0.979 nan 8.190 nan 0.000 0.428 272 V N 1.966 121.902 119.914 0.036 0.000 2.317 272 V HA -0.316 3.803 4.120 -0.003 0.000 0.251 272 V C 1.809 177.928 176.094 0.042 0.000 1.065 272 V CA 2.087 64.461 62.300 0.125 0.000 1.049 272 V CB -1.525 30.167 31.823 -0.220 0.000 0.651 272 V HN 0.886 nan 8.190 nan 0.000 0.450 273 Y N 0.463 120.855 120.300 0.153 0.000 2.639 273 Y HA 0.005 4.553 4.550 -0.003 0.000 0.297 273 Y C 2.649 178.527 175.900 -0.036 0.000 1.151 273 Y CA 0.880 59.017 58.100 0.061 0.000 1.335 273 Y CB -0.890 37.575 38.460 0.007 0.000 0.994 273 Y HN 0.163 nan 8.280 nan 0.000 0.548 274 R N -0.008 120.452 120.500 -0.066 0.000 2.091 274 R HA -0.142 4.196 4.340 -0.003 0.000 0.238 274 R C -0.049 175.962 176.300 -0.481 0.000 1.136 274 R CA 0.926 56.778 56.100 -0.413 0.000 0.959 274 R CB -0.104 29.625 30.300 -0.951 0.000 0.856 274 R HN 0.269 nan 8.270 nan 0.000 0.437 275 W N 2.176 123.331 121.300 -0.241 0.000 2.332 275 W HA 0.237 4.897 4.660 -0.000 0.000 0.306 275 W C 0.082 176.504 176.519 -0.161 0.000 1.149 275 W CA -0.520 56.600 57.345 -0.374 0.000 1.271 275 W CB 1.009 29.812 29.460 -1.095 0.000 1.243 275 W HN 0.213 nan 8.180 nan 0.000 0.459 276 Q N 0.768 120.615 119.800 0.078 0.000 3.022 276 Q HA 0.617 4.955 4.340 -0.003 0.000 0.313 276 Q C 0.731 176.784 176.000 0.089 0.000 1.018 276 Q CA -0.320 55.536 55.803 0.088 0.000 0.799 276 Q CB 0.985 29.753 28.738 0.049 0.000 1.498 276 Q HN 0.621 nan 8.270 nan 0.000 0.494 277 G N 1.219 110.062 108.800 0.073 0.000 2.574 277 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.286 277 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.286 277 G C 0.305 175.250 174.900 0.075 0.000 1.212 277 G CA 0.689 45.826 45.100 0.063 0.000 0.979 277 G HN 0.594 nan 8.290 nan 0.000 0.557 278 D N 0.732 121.175 120.400 0.073 0.000 2.183 278 D HA 0.211 4.850 4.640 -0.003 0.000 0.203 278 D C 2.766 179.126 176.300 0.101 0.000 0.969 278 D CA 1.979 56.022 54.000 0.072 0.000 0.842 278 D CB -0.714 40.123 40.800 0.061 0.000 0.957 278 D HN 0.755 nan 8.370 nan 0.000 0.484 279 A N 0.949 123.856 122.820 0.145 0.000 1.902 279 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 279 A C 2.187 179.955 177.584 0.306 0.000 1.181 279 A CA 1.527 53.702 52.037 0.231 0.000 0.623 279 A CB -0.481 18.686 19.000 0.278 0.000 0.818 279 A HN 0.122 nan 8.150 nan 0.000 0.443 280 R N -1.095 119.566 120.500 0.270 0.000 2.081 280 R HA -0.197 4.141 4.340 -0.003 0.000 0.235 280 R C 2.359 178.733 176.300 0.123 0.000 1.131 280 R CA 1.877 58.148 56.100 0.286 0.000 0.960 280 R CB -0.241 30.189 30.300 0.216 0.000 0.856 280 R HN 0.498 nan 8.270 nan 0.000 0.436 281 Q N 0.862 120.709 119.800 0.078 0.000 2.079 281 Q HA -0.133 4.205 4.340 -0.003 0.000 0.200 281 Q C 1.842 177.819 176.000 -0.038 0.000 0.974 281 Q CA 1.690 57.506 55.803 0.022 0.000 0.840 281 Q CB -0.063 28.694 28.738 0.031 0.000 0.898 281 Q HN 0.164 nan 8.270 nan 0.000 0.430 282 K N -0.763 119.620 120.400 -0.029 0.000 2.097 282 K HA -0.133 4.186 4.320 -0.003 0.000 0.206 282 K C 1.732 178.188 176.600 -0.239 0.000 1.049 282 K CA 1.209 57.447 56.287 -0.082 0.000 0.933 282 K CB -0.127 32.369 32.500 -0.007 0.000 0.717 282 K HN 0.252 nan 8.250 nan 0.000 0.442 283 A N 1.338 123.936 122.820 -0.370 0.000 1.872 283 A HA -0.081 4.238 4.320 -0.003 0.000 0.214 283 A C 2.154 179.358 177.584 -0.633 0.000 1.187 283 A CA 0.891 52.345 52.037 -0.971 0.000 0.614 283 A CB -0.536 17.620 19.000 -1.407 0.000 0.826 283 A HN 0.276 nan 8.150 nan 0.000 0.442 284 L N -0.534 120.501 121.223 -0.314 0.000 2.042 284 L HA -0.253 4.086 4.340 -0.003 0.000 0.210 284 L C 2.605 179.377 176.870 -0.164 0.000 1.076 284 L CA 1.912 56.655 54.840 -0.163 0.000 0.749 284 L CB -0.413 41.627 42.059 -0.032 0.000 0.893 284 L HN 0.392 nan 8.230 nan 0.000 0.432 285 K N -0.466 119.828 120.400 -0.176 0.000 2.097 285 K HA -0.157 4.161 4.320 -0.003 0.000 0.205 285 K C 1.689 178.104 176.600 -0.309 0.000 1.050 285 K CA 1.338 57.514 56.287 -0.185 0.000 0.938 285 K CB -0.141 32.275 32.500 -0.139 0.000 0.718 285 K HN 0.225 nan 8.250 nan 0.000 0.442 286 D N 1.089 121.228 120.400 -0.434 0.000 2.144 286 D HA -0.120 4.518 4.640 -0.003 0.000 0.199 286 D C 1.859 177.680 176.300 -0.799 0.000 0.984 286 D CA 0.958 54.492 54.000 -0.776 0.000 0.834 286 D CB -0.109 40.210 40.800 -0.802 0.000 0.955 286 D HN 0.081 nan 8.370 nan 0.000 0.465 287 L N -0.072 120.936 121.223 -0.358 0.000 2.027 287 L HA -0.130 4.209 4.340 -0.003 0.000 0.206 287 L C 2.375 179.218 176.870 -0.045 0.000 1.074 287 L CA 0.539 55.362 54.840 -0.028 0.000 0.745 287 L CB -0.325 41.725 42.059 -0.015 0.000 0.898 287 L HN 0.071 nan 8.230 nan 0.000 0.433 288 L N -0.058 121.076 121.223 -0.148 0.000 2.083 288 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 288 L C 2.820 179.592 176.870 -0.164 0.000 1.083 288 L CA 1.786 56.512 54.840 -0.190 0.000 0.752 288 L CB -0.484 41.439 42.059 -0.227 0.000 0.899 288 L HN 0.044 nan 8.230 nan 0.000 0.433 289 K N -0.958 119.318 120.400 -0.206 0.000 2.009 289 K HA -0.221 4.097 4.320 -0.003 0.000 0.210 289 K C 1.964 178.542 176.600 -0.037 0.000 1.049 289 K CA 1.909 58.086 56.287 -0.184 0.000 0.929 289 K CB -1.087 31.223 32.500 -0.317 0.000 0.714 289 K HN 0.681 nan 8.250 nan 0.000 0.440 290 W N 0.601 121.880 121.300 -0.035 0.000 2.350 290 W HA -0.038 4.620 4.660 -0.003 0.000 0.289 290 W C 2.238 178.748 176.519 -0.015 0.000 1.215 290 W CA 0.684 58.017 57.345 -0.020 0.000 1.236 290 W CB -1.274 28.181 29.460 -0.008 0.000 1.130 290 W HN 0.155 nan 8.180 nan 0.000 0.541 291 V N 0.680 120.699 119.914 0.176 0.000 2.270 291 V HA -0.299 3.820 4.120 -0.003 0.000 0.245 291 V C 2.381 178.520 176.094 0.075 0.000 1.043 291 V CA 1.624 63.989 62.300 0.108 0.000 1.014 291 V CB -1.042 30.776 31.823 -0.008 0.000 0.645 291 V HN 0.041 nan 8.190 nan 0.000 0.447 292 L N -0.272 120.957 121.223 0.009 0.000 2.042 292 L HA -0.211 4.128 4.340 -0.003 0.000 0.210 292 L C 2.439 179.328 176.870 0.031 0.000 1.076 292 L CA 1.767 56.604 54.840 -0.005 0.000 0.749 292 L CB -0.762 41.264 42.059 -0.054 0.000 0.893 292 L HN 0.385 nan 8.230 nan 0.000 0.432 293 E N -0.065 120.171 120.200 0.060 0.000 2.409 293 E HA -0.077 4.271 4.350 -0.003 0.000 0.198 293 E C 1.489 178.130 176.600 0.069 0.000 1.024 293 E CA 0.553 56.997 56.400 0.073 0.000 0.861 293 E CB -0.051 29.720 29.700 0.118 0.000 0.788 293 E HN 0.622 nan 8.360 nan 0.000 0.521 294 G N 0.862 109.709 108.800 0.079 0.000 2.157 294 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.248 294 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.248 294 G C 1.063 175.992 174.900 0.048 0.000 0.979 294 G CA 0.600 45.737 45.100 0.062 0.000 0.650 294 G HN 0.172 nan 8.290 nan 0.000 0.529 295 K N -0.729 119.709 120.400 0.062 0.000 2.366 295 K HA 0.419 4.737 4.320 -0.003 0.000 0.198 295 K C 1.037 177.620 176.600 -0.027 0.000 1.044 295 K CA 1.073 57.351 56.287 -0.014 0.000 0.973 295 K CB 0.261 32.720 32.500 -0.068 0.000 0.767 295 K HN 0.658 nan 8.250 nan 0.000 0.475 296 I N 1.218 121.830 120.570 0.070 0.000 2.439 296 I HA 0.257 4.425 4.170 -0.003 0.000 0.283 296 I C -0.378 175.834 176.117 0.159 0.000 1.023 296 I CA -0.585 60.774 61.300 0.098 0.000 1.100 296 I CB 1.923 40.011 38.000 0.148 0.000 1.238 296 I HN 0.085 nan 8.210 nan 0.000 0.445 297 Q N 4.960 124.831 119.800 0.118 0.000 2.227 297 Q HA 0.491 4.830 4.340 -0.003 0.000 0.245 297 Q C -1.463 174.667 176.000 0.216 0.000 0.926 297 Q CA -0.556 55.315 55.803 0.113 0.000 0.895 297 Q CB 2.121 30.866 28.738 0.010 0.000 1.230 297 Q HN 0.562 nan 8.270 nan 0.000 0.450 298 Y N -1.724 118.641 120.300 0.109 0.000 2.524 298 Y HA 0.718 5.266 4.550 -0.003 0.000 0.347 298 Y C -1.204 174.758 175.900 0.103 0.000 1.005 298 Y CA -1.237 56.927 58.100 0.107 0.000 1.025 298 Y CB 1.524 40.021 38.460 0.062 0.000 1.275 298 Y HN 0.337 nan 8.280 nan 0.000 0.460 299 K N 1.986 122.466 120.400 0.133 0.000 2.443 299 K HA 0.422 4.740 4.320 -0.003 0.000 0.252 299 K C -1.537 175.108 176.600 0.075 0.000 0.933 299 K CA -0.610 55.671 56.287 -0.009 0.000 0.792 299 K CB 2.060 34.424 32.500 -0.227 0.000 1.185 299 K HN 0.894 nan 8.250 nan 0.000 0.425 300 E N 1.861 122.106 120.200 0.075 0.000 2.195 300 E HA 0.171 4.519 4.350 -0.003 0.000 0.271 300 E C -1.657 174.993 176.600 0.085 0.000 0.923 300 E CA -0.852 55.599 56.400 0.085 0.000 0.790 300 E CB 1.785 31.528 29.700 0.072 0.000 1.155 300 E HN 0.393 nan 8.360 nan 0.000 0.402 301 Y N 4.287 124.573 120.300 -0.023 0.000 2.587 301 Y HA 0.253 4.802 4.550 -0.003 0.000 0.328 301 Y C -0.963 174.930 175.900 -0.011 0.000 0.980 301 Y CA -0.881 57.201 58.100 -0.030 0.000 1.272 301 Y CB 0.284 38.717 38.460 -0.045 0.000 1.094 301 Y HN 0.365 nan 8.280 nan 0.000 0.503 302 I N 7.361 127.774 120.570 -0.262 0.000 2.371 302 I HA 0.223 4.391 4.170 -0.003 0.000 0.290 302 I C -0.055 175.904 176.117 -0.265 0.000 1.028 302 I CA -0.389 60.813 61.300 -0.163 0.000 1.345 302 I CB 0.836 38.796 38.000 -0.067 0.000 1.407 302 I HN 0.557 nan 8.210 nan 0.000 0.501 303 I N 5.810 126.305 120.570 -0.125 0.000 2.389 303 I HA 0.229 4.397 4.170 -0.003 0.000 0.288 303 I C 0.429 176.526 176.117 -0.034 0.000 0.999 303 I CA -0.592 60.646 61.300 -0.102 0.000 1.129 303 I CB 1.484 39.456 38.000 -0.046 0.000 1.288 303 I HN 0.473 nan 8.210 nan 0.000 0.444 304 E N 5.015 125.197 120.200 -0.031 0.000 2.289 304 E HA 0.513 4.861 4.350 -0.003 0.000 0.278 304 E C 0.064 176.675 176.600 0.018 0.000 1.032 304 E CA -0.174 56.227 56.400 0.001 0.000 0.854 304 E CB 1.425 31.124 29.700 -0.003 0.000 1.046 304 E HN 0.879 nan 8.360 nan 0.000 0.409 305 G N 2.494 111.321 108.800 0.045 0.000 3.233 305 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.686 305 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.686 305 G C -0.320 174.666 174.900 0.143 0.000 1.153 305 G CA -0.602 44.553 45.100 0.091 0.000 0.853 305 G HN 0.554 nan 8.290 nan 0.000 0.582 306 F N 1.914 121.902 119.950 0.065 0.000 2.234 306 F HA -0.029 4.496 4.527 -0.003 0.000 0.299 306 F C 2.628 178.644 175.800 0.359 0.000 1.087 306 F CA 2.125 60.211 58.000 0.142 0.000 1.340 306 F CB 0.257 39.322 39.000 0.109 0.000 1.031 306 F HN 0.664 nan 8.300 nan 0.000 0.500 307 E N -0.213 120.168 120.200 0.301 0.000 2.333 307 E HA -0.227 4.121 4.350 -0.003 0.000 0.198 307 E C 0.624 177.355 176.600 0.219 0.000 1.007 307 E CA 1.091 57.706 56.400 0.357 0.000 0.845 307 E CB -0.962 28.887 29.700 0.247 0.000 0.766 307 E HN 0.479 nan 8.360 nan 0.000 0.507 308 N N 0.247 118.973 118.700 0.043 0.000 2.314 308 N HA 0.096 4.834 4.740 -0.003 0.000 0.200 308 N C 1.359 176.714 175.510 -0.258 0.000 1.135 308 N CA 0.076 53.078 53.050 -0.081 0.000 0.835 308 N CB 0.094 38.557 38.487 -0.039 0.000 0.989 308 N HN 0.261 nan 8.380 nan 0.000 0.478 309 M N 1.082 120.417 119.600 -0.443 0.000 2.156 309 M HA -0.012 4.466 4.480 -0.003 0.000 0.264 309 M C -0.947 174.864 176.300 -0.815 0.000 1.067 309 M CA 1.637 56.512 55.300 -0.709 0.000 1.131 309 M CB -0.678 31.353 32.600 -0.948 0.000 1.368 309 M HN -0.095 nan 8.290 nan 0.000 0.416 310 P HA -0.122 nan 4.420 nan 0.000 0.215 310 P C 0.948 177.966 177.300 -0.470 0.000 1.153 310 P CA 2.079 64.590 63.100 -0.981 0.000 0.853 310 P CB -0.241 30.534 31.700 -1.542 0.000 0.788 311 A N -0.041 122.563 122.820 -0.360 0.000 1.902 311 A HA -0.103 4.216 4.320 -0.003 0.000 0.217 311 A C 2.337 179.840 177.584 -0.135 0.000 1.181 311 A CA 2.063 53.988 52.037 -0.187 0.000 0.623 311 A CB -1.629 17.293 19.000 -0.130 0.000 0.818 311 A HN 0.184 nan 8.150 nan 0.000 0.443 312 A N -0.792 121.939 122.820 -0.149 0.000 1.873 312 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 312 A C 2.056 179.618 177.584 -0.037 0.000 1.193 312 A CA 1.911 53.896 52.037 -0.085 0.000 0.629 312 A CB -0.847 18.069 19.000 -0.140 0.000 0.826 312 A HN 0.722 nan 8.150 nan 0.000 0.447 313 F N 0.176 119.982 119.950 -0.239 0.000 2.102 313 F HA -0.154 4.371 4.527 -0.003 0.000 0.298 313 F C 2.309 178.069 175.800 -0.067 0.000 1.105 313 F CA 1.948 59.873 58.000 -0.124 0.000 1.239 313 F CB -0.443 38.544 39.000 -0.021 0.000 0.991 313 F HN 0.174 nan 8.300 nan 0.000 0.474 314 M N -0.387 119.104 119.600 -0.181 0.000 2.132 314 M HA -0.071 4.407 4.480 -0.003 0.000 0.263 314 M C 2.485 178.660 176.300 -0.208 0.000 1.065 314 M CA 1.623 56.774 55.300 -0.248 0.000 1.122 314 M CB -1.199 31.324 32.600 -0.130 0.000 1.365 314 M HN 0.278 nan 8.290 nan 0.000 0.411 315 G N 0.293 109.002 108.800 -0.153 0.000 2.422 315 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.218 315 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.218 315 G C 1.546 176.353 174.900 -0.155 0.000 1.146 315 G CA 0.634 45.646 45.100 -0.146 0.000 0.769 315 G HN 0.348 nan 8.290 nan 0.000 0.547 316 M N 0.309 119.832 119.600 -0.128 0.000 2.099 316 M HA 0.069 4.547 4.480 -0.003 0.000 0.262 316 M C 2.477 178.714 176.300 -0.106 0.000 1.067 316 M CA 1.354 56.596 55.300 -0.097 0.000 1.124 316 M CB -0.580 32.011 32.600 -0.015 0.000 1.353 316 M HN 0.237 nan 8.290 nan 0.000 0.410 317 L N 0.300 121.417 121.223 -0.176 0.000 2.131 317 L HA -0.186 4.153 4.340 -0.003 0.000 0.210 317 L C 2.121 179.006 176.870 0.024 0.000 1.092 317 L CA 0.990 55.770 54.840 -0.099 0.000 0.759 317 L CB -0.622 41.315 42.059 -0.203 0.000 0.903 317 L HN 0.246 nan 8.230 nan 0.000 0.435 318 K N 0.234 120.576 120.400 -0.097 0.000 2.458 318 K HA 0.123 4.441 4.320 -0.003 0.000 0.194 318 K C 1.249 177.776 176.600 -0.122 0.000 1.024 318 K CA 0.757 56.934 56.287 -0.183 0.000 1.108 318 K CB 0.309 32.621 32.500 -0.314 0.000 0.846 318 K HN 0.389 nan 8.250 nan 0.000 0.518 319 G N 2.237 110.985 108.800 -0.087 0.000 2.168 319 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.263 319 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.263 319 G C 0.563 175.383 174.900 -0.133 0.000 0.977 319 G CA 0.720 45.770 45.100 -0.083 0.000 0.659 319 G HN 0.282 nan 8.290 nan 0.000 0.533 320 D N 0.405 120.704 120.400 -0.169 0.000 2.170 320 D HA -0.097 4.541 4.640 -0.003 0.000 0.193 320 D C 1.250 177.374 176.300 -0.294 0.000 1.004 320 D CA 1.734 55.607 54.000 -0.213 0.000 0.860 320 D CB -0.079 40.585 40.800 -0.227 0.000 0.931 320 D HN 0.810 nan 8.370 nan 0.000 0.448 321 N N -0.663 117.822 118.700 -0.357 0.000 2.314 321 N HA 0.405 5.143 4.740 -0.003 0.000 0.304 321 N C -1.232 174.074 175.510 -0.338 0.000 1.073 321 N CA -0.811 51.901 53.050 -0.564 0.000 0.822 321 N CB 2.272 40.274 38.487 -0.808 0.000 1.280 321 N HN -0.084 nan 8.380 nan 0.000 0.489 322 L N 2.081 123.123 121.223 -0.302 0.000 2.255 322 L HA 0.665 5.004 4.340 -0.003 0.000 0.289 322 L C 0.361 177.140 176.870 -0.152 0.000 1.046 322 L CA 0.662 55.375 54.840 -0.212 0.000 0.816 322 L CB -0.277 41.644 42.059 -0.229 0.000 1.197 322 L HN 0.790 nan 8.230 nan 0.000 0.427 323 G N 3.270 111.995 108.800 -0.125 0.000 2.570 323 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.686 323 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.686 323 G C -1.171 173.754 174.900 0.042 0.000 1.257 323 G CA -0.647 44.431 45.100 -0.037 0.000 0.846 323 G HN 0.847 nan 8.290 nan 0.000 0.627 324 K N 0.360 120.807 120.400 0.078 0.000 2.447 324 K HA 0.508 4.826 4.320 -0.003 0.000 0.281 324 K C 0.639 177.308 176.600 0.116 0.000 1.031 324 K CA 0.582 56.926 56.287 0.094 0.000 1.019 324 K CB 0.177 32.737 32.500 0.100 0.000 0.918 324 K HN 0.570 nan 8.250 nan 0.000 0.476 325 T N 6.221 120.843 114.554 0.113 0.000 2.729 325 T HA 0.344 4.692 4.350 -0.003 0.000 0.296 325 T C -0.238 174.517 174.700 0.091 0.000 0.928 325 T CA -0.433 61.750 62.100 0.138 0.000 1.045 325 T CB 0.042 68.975 68.868 0.108 0.000 0.902 325 T HN 0.311 nan 8.240 nan 0.000 0.500 326 I N 3.639 124.258 120.570 0.083 0.000 2.545 326 I HA 0.394 4.562 4.170 -0.003 0.000 0.292 326 I C -0.184 175.970 176.117 0.061 0.000 1.040 326 I CA -1.124 60.216 61.300 0.066 0.000 1.068 326 I CB 2.061 40.094 38.000 0.055 0.000 1.251 326 I HN 0.274 nan 8.210 nan 0.000 0.424 327 V N 5.813 125.758 119.914 0.052 0.000 2.370 327 V HA 0.309 4.428 4.120 -0.003 0.000 0.279 327 V C 0.352 176.521 176.094 0.126 0.000 1.029 327 V CA -0.856 61.467 62.300 0.038 0.000 0.870 327 V CB 1.616 33.404 31.823 -0.059 0.000 0.984 327 V HN 0.616 nan 8.190 nan 0.000 0.451 328 K N 3.965 124.439 120.400 0.123 0.000 2.276 328 K HA 0.734 5.052 4.320 -0.003 0.000 0.285 328 K C -0.268 176.314 176.600 -0.030 0.000 1.062 328 K CA 0.156 56.478 56.287 0.058 0.000 0.918 328 K CB 0.933 33.505 32.500 0.121 0.000 1.055 328 K HN 0.938 nan 8.250 nan 0.000 0.477 329 A N 0.000 122.745 122.820 -0.126 0.000 2.254 329 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 329 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 329 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486