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 1y5i_1_C DATA FIRST_RESID 2 DATA SEQUENCE QFLNMFFFDI YPYIAGAVFL IGSWLRYDYG QYTWRAASSQ MLDRKGMNLA DATA SEQUENCE SNLFHIGILG IFVGHFFGML TXXXXXXXXL PIEVAQKMAM FAGGASGVLC DATA SEQUENCE LIGGVLLLKR RLFSPRVRAT TTGADILILS LLVIQCALGL LTIPFSAQHM DATA SEQUENCE DGSEMMKLVG WAQSVVTFHG GASQHLDGVA FIFRLHLVLG MTLFLLFPFS DATA SEQUENCE RLIHIWSVPV EYLTRKYQLV RARH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.134 176.000 0.224 0.000 1.003 2 Q CA 0.000 55.917 55.803 0.190 0.000 1.022 2 Q CB 0.000 28.829 28.738 0.151 0.000 1.108 3 F N 1.440 121.462 119.950 0.120 0.000 2.084 3 F HA 0.065 4.592 4.527 -0.000 0.000 0.296 3 F C 1.384 177.282 175.800 0.163 0.000 1.111 3 F CA 1.909 59.978 58.000 0.114 0.000 1.224 3 F CB -0.059 38.982 39.000 0.068 0.000 0.991 3 F HN 0.147 nan 8.300 nan 0.000 0.471 4 L N 0.449 121.807 121.223 0.226 0.000 2.131 4 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 4 L C 2.234 179.269 176.870 0.274 0.000 1.092 4 L CA 1.485 56.450 54.840 0.208 0.000 0.759 4 L CB -0.997 41.313 42.059 0.418 0.000 0.903 4 L HN 0.290 nan 8.230 nan 0.000 0.435 5 N N 0.655 119.530 118.700 0.292 0.000 2.084 5 N HA -0.199 4.541 4.740 -0.000 0.000 0.190 5 N C 1.894 177.593 175.510 0.314 0.000 1.030 5 N CA 1.776 55.056 53.050 0.384 0.000 0.849 5 N CB -0.081 38.578 38.487 0.286 0.000 1.012 5 N HN 0.189 nan 8.380 nan 0.000 0.423 6 M N -1.255 118.435 119.600 0.150 0.000 2.200 6 M HA -0.045 4.435 4.480 -0.000 0.000 0.265 6 M C 1.672 177.967 176.300 -0.008 0.000 1.066 6 M CA 0.822 56.182 55.300 0.100 0.000 1.127 6 M CB -0.298 32.338 32.600 0.060 0.000 1.379 6 M HN 0.168 nan 8.290 nan 0.000 0.420 7 F N 0.909 120.689 119.950 -0.284 0.000 2.051 7 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 7 F C 1.802 177.413 175.800 -0.316 0.000 1.122 7 F CA 1.668 59.420 58.000 -0.412 0.000 1.201 7 F CB -0.680 37.862 39.000 -0.762 0.000 0.978 7 F HN -0.064 nan 8.300 nan 0.000 0.472 8 F N -1.129 118.473 119.950 -0.580 0.000 2.216 8 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 8 F C 1.617 176.859 175.800 -0.930 0.000 1.085 8 F CA 1.047 58.493 58.000 -0.924 0.000 1.326 8 F CB -0.355 37.998 39.000 -1.078 0.000 1.027 8 F HN -0.044 nan 8.300 nan 0.000 0.497 9 F N -1.735 118.309 119.950 0.156 0.000 2.706 9 F HA 0.125 4.652 4.527 -0.000 0.000 0.308 9 F C 1.326 177.330 175.800 0.340 0.000 1.095 9 F CA -0.037 58.143 58.000 0.300 0.000 1.244 9 F CB -0.038 39.053 39.000 0.151 0.000 1.063 9 F HN -0.139 nan 8.300 nan 0.000 0.582 10 D N -0.815 119.722 120.400 0.229 0.000 2.469 10 D HA 0.269 4.909 4.640 -0.000 0.000 0.240 10 D C 2.062 178.454 176.300 0.154 0.000 1.087 10 D CA 0.630 54.753 54.000 0.205 0.000 0.876 10 D CB 0.897 41.808 40.800 0.184 0.000 1.160 10 D HN 0.208 nan 8.370 nan 0.000 0.497 11 I N -0.385 120.176 120.570 -0.014 0.000 3.132 11 I HA -0.086 4.084 4.170 -0.000 0.000 0.255 11 I C 2.091 178.151 176.117 -0.096 0.000 1.118 11 I CA -0.017 61.279 61.300 -0.006 0.000 1.463 11 I CB 0.047 38.025 38.000 -0.037 0.000 1.356 11 I HN -0.168 nan 8.210 nan 0.000 0.463 12 Y N 3.719 123.653 120.300 -0.609 0.000 2.139 12 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 12 Y C -0.717 175.030 175.900 -0.255 0.000 1.179 12 Y CA 1.872 59.651 58.100 -0.534 0.000 1.161 12 Y CB -1.711 36.263 38.460 -0.811 0.000 0.970 12 Y HN 0.123 nan 8.280 nan 0.000 0.511 13 P HA -0.208 nan 4.420 nan 0.000 0.218 13 P C 0.988 177.935 177.300 -0.589 0.000 1.148 13 P CA 1.896 64.700 63.100 -0.494 0.000 0.822 13 P CB -0.373 31.005 31.700 -0.537 0.000 0.784 14 Y N -0.818 119.378 120.300 -0.174 0.000 2.420 14 Y HA 0.054 4.604 4.550 -0.000 0.000 0.292 14 Y C 2.592 178.460 175.900 -0.054 0.000 1.119 14 Y CA 0.347 58.387 58.100 -0.101 0.000 1.229 14 Y CB -1.008 37.430 38.460 -0.037 0.000 1.026 14 Y HN -0.157 nan 8.280 nan 0.000 0.554 15 I N -0.555 120.033 120.570 0.030 0.000 2.202 15 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 15 I C 2.564 178.674 176.117 -0.012 0.000 1.091 15 I CA 1.219 62.548 61.300 0.048 0.000 1.368 15 I CB -0.586 37.463 38.000 0.081 0.000 1.058 15 I HN 0.168 nan 8.210 nan 0.000 0.410 16 A N 0.961 123.646 122.820 -0.224 0.000 1.902 16 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 16 A C 2.424 180.012 177.584 0.007 0.000 1.181 16 A CA 2.006 53.935 52.037 -0.180 0.000 0.623 16 A CB -1.467 17.268 19.000 -0.442 0.000 0.818 16 A HN 0.471 nan 8.150 nan 0.000 0.443 17 G N -0.731 108.028 108.800 -0.069 0.000 2.408 17 G HA2 0.041 4.001 3.960 -0.000 0.000 0.217 17 G HA3 0.041 4.001 3.960 -0.000 0.000 0.217 17 G C 1.713 176.744 174.900 0.220 0.000 1.150 17 G CA 1.393 46.518 45.100 0.043 0.000 0.776 17 G HN 0.788 nan 8.290 nan 0.000 0.542 18 A N 0.138 123.069 122.820 0.186 0.000 1.898 18 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 18 A C 2.591 180.304 177.584 0.215 0.000 1.181 18 A CA 1.714 53.875 52.037 0.206 0.000 0.620 18 A CB -0.592 18.518 19.000 0.183 0.000 0.819 18 A HN 0.233 nan 8.150 nan 0.000 0.442 19 V N -0.933 119.116 119.914 0.224 0.000 2.343 19 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 19 V C 2.280 178.519 176.094 0.242 0.000 1.051 19 V CA 2.066 64.521 62.300 0.258 0.000 1.036 19 V CB -0.999 31.006 31.823 0.303 0.000 0.654 19 V HN 0.644 nan 8.190 nan 0.000 0.451 20 F N 0.559 120.588 119.950 0.131 0.000 2.091 20 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 20 F C 1.986 177.902 175.800 0.193 0.000 1.103 20 F CA 1.867 59.943 58.000 0.126 0.000 1.228 20 F CB -0.360 38.717 39.000 0.128 0.000 0.984 20 F HN 0.035 nan 8.300 nan 0.000 0.477 21 L N -0.771 120.475 121.223 0.038 0.000 2.049 21 L HA -0.114 4.226 4.340 -0.000 0.000 0.203 21 L C 2.407 179.335 176.870 0.096 0.000 1.074 21 L CA 0.893 55.719 54.840 -0.023 0.000 0.749 21 L CB -0.675 41.481 42.059 0.163 0.000 0.907 21 L HN 0.182 nan 8.230 nan 0.000 0.439 22 I N 0.365 121.034 120.570 0.166 0.000 2.439 22 I HA -0.092 4.078 4.170 -0.000 0.000 0.251 22 I C 2.232 178.455 176.117 0.176 0.000 1.139 22 I CA 1.176 62.591 61.300 0.191 0.000 1.438 22 I CB -0.570 37.517 38.000 0.144 0.000 1.085 22 I HN 0.097 nan 8.210 nan 0.000 0.427 23 G N -1.003 107.884 108.800 0.146 0.000 2.402 23 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 23 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 23 G C 1.720 176.704 174.900 0.140 0.000 1.162 23 G CA 0.848 46.020 45.100 0.119 0.000 0.777 23 G HN 0.424 nan 8.290 nan 0.000 0.539 24 S N -0.542 115.226 115.700 0.112 0.000 2.368 24 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 24 S C 1.838 176.613 174.600 0.293 0.000 1.030 24 S CA 1.106 59.441 58.200 0.225 0.000 0.999 24 S CB -0.296 62.946 63.200 0.070 0.000 0.844 24 S HN 0.609 nan 8.310 nan 0.000 0.459 25 W N 2.398 123.680 121.300 -0.030 0.000 2.355 25 W HA 0.009 4.669 4.660 -0.000 0.000 0.309 25 W C 1.701 178.283 176.519 0.104 0.000 1.206 25 W CA 0.846 58.164 57.345 -0.044 0.000 1.284 25 W CB -1.067 28.357 29.460 -0.059 0.000 1.145 25 W HN 0.238 nan 8.180 nan 0.000 0.502 26 L N 0.279 121.687 121.223 0.308 0.000 2.046 26 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 26 L C 2.792 179.896 176.870 0.391 0.000 1.077 26 L CA 1.910 56.919 54.840 0.281 0.000 0.747 26 L CB -0.818 41.358 42.059 0.194 0.000 0.896 26 L HN -0.088 nan 8.230 nan 0.000 0.432 27 R N -1.142 119.599 120.500 0.403 0.000 2.148 27 R HA -0.208 4.132 4.340 -0.000 0.000 0.223 27 R C 2.348 178.928 176.300 0.467 0.000 1.088 27 R CA 1.149 57.521 56.100 0.453 0.000 0.985 27 R CB -0.253 30.331 30.300 0.472 0.000 0.880 27 R HN 0.284 nan 8.270 nan 0.000 0.451 28 Y N 0.850 121.289 120.300 0.230 0.000 2.220 28 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 28 Y C 1.415 177.224 175.900 -0.152 0.000 1.129 28 Y CA 1.896 59.850 58.100 -0.243 0.000 1.161 28 Y CB 0.137 38.266 38.460 -0.552 0.000 0.997 28 Y HN 0.124 nan 8.280 nan 0.000 0.522 29 D N -1.476 118.977 120.400 0.089 0.000 2.194 29 D HA -0.118 4.522 4.640 -0.000 0.000 0.204 29 D C 0.853 176.852 176.300 -0.502 0.000 0.964 29 D CA 1.443 55.311 54.000 -0.219 0.000 0.846 29 D CB -0.119 40.514 40.800 -0.277 0.000 0.962 29 D HN 0.433 nan 8.370 nan 0.000 0.490 30 Y N -1.339 118.997 120.300 0.060 0.000 2.481 30 Y HA 0.436 4.986 4.550 -0.000 0.000 0.247 30 Y C 1.567 177.512 175.900 0.074 0.000 1.151 30 Y CA -0.225 57.907 58.100 0.052 0.000 1.238 30 Y CB 1.350 39.844 38.460 0.057 0.000 1.179 30 Y HN -0.086 nan 8.280 nan 0.000 0.524 31 G N -0.706 108.203 108.800 0.183 0.000 4.683 31 G HA2 0.051 4.011 3.960 -0.000 0.000 0.273 31 G HA3 0.051 4.011 3.960 -0.000 0.000 0.273 31 G C 0.788 175.794 174.900 0.176 0.000 1.065 31 G CA -0.157 45.068 45.100 0.209 0.000 0.837 31 G HN -0.072 nan 8.290 nan 0.000 0.526 32 Q N -0.078 119.735 119.800 0.021 0.000 2.133 32 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 32 Q C 1.625 177.705 176.000 0.133 0.000 0.991 32 Q CA 1.323 57.096 55.803 -0.050 0.000 0.867 32 Q CB -0.193 28.437 28.738 -0.180 0.000 0.911 32 Q HN 0.767 nan 8.270 nan 0.000 0.417 33 Y N 1.192 121.512 120.300 0.033 0.000 2.421 33 Y HA -0.176 4.374 4.550 -0.000 0.000 0.292 33 Y C 2.209 178.159 175.900 0.084 0.000 1.136 33 Y CA 1.540 59.668 58.100 0.047 0.000 1.255 33 Y CB 0.268 38.747 38.460 0.032 0.000 0.991 33 Y HN 0.245 nan 8.280 nan 0.000 0.552 34 T N -3.154 111.474 114.554 0.122 0.000 3.107 34 T HA -0.102 4.248 4.350 -0.000 0.000 0.249 34 T C 0.425 175.180 174.700 0.092 0.000 1.096 34 T CA -0.350 61.781 62.100 0.052 0.000 1.012 34 T CB -0.410 68.530 68.868 0.121 0.000 0.977 34 T HN 0.365 nan 8.240 nan 0.000 0.527 35 W N 5.014 126.285 121.300 -0.047 0.000 2.247 35 W HA 0.407 5.067 4.660 -0.000 0.000 0.394 35 W C -0.343 176.159 176.519 -0.029 0.000 0.939 35 W CA -0.779 56.561 57.345 -0.010 0.000 1.548 35 W CB 0.081 29.539 29.460 -0.004 0.000 1.610 35 W HN 0.290 nan 8.180 nan 0.000 0.336 36 R N 2.917 123.421 120.500 0.007 0.000 2.734 36 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 36 R C -0.231 176.007 176.300 -0.105 0.000 1.021 36 R CA -0.138 55.956 56.100 -0.009 0.000 0.893 36 R CB 0.533 30.792 30.300 -0.069 0.000 1.244 36 R HN 0.161 nan 8.270 nan 0.000 0.464 37 A N 1.003 123.762 122.820 -0.101 0.000 2.066 37 A HA 0.315 4.635 4.320 -0.000 0.000 0.218 37 A C 1.130 178.557 177.584 -0.262 0.000 1.157 37 A CA 1.357 53.248 52.037 -0.243 0.000 0.670 37 A CB -0.727 18.169 19.000 -0.173 0.000 0.804 37 A HN 1.869 nan 8.150 nan 0.000 0.453 38 A N -0.468 122.248 122.820 -0.173 0.000 2.667 38 A HA -0.097 4.223 4.320 -0.000 0.000 0.298 38 A C 0.692 178.193 177.584 -0.139 0.000 1.483 38 A CA 0.855 52.800 52.037 -0.152 0.000 0.738 38 A CB -2.499 16.403 19.000 -0.163 0.000 1.067 38 A HN 1.634 nan 8.150 nan 0.000 0.451 39 S N -0.027 115.604 115.700 -0.116 0.000 2.558 39 S HA 0.410 4.880 4.470 -0.000 0.000 0.288 39 S C 1.345 175.898 174.600 -0.078 0.000 1.318 39 S CA 0.672 58.816 58.200 -0.094 0.000 1.056 39 S CB 0.361 63.518 63.200 -0.072 0.000 0.853 39 S HN 1.917 nan 8.310 nan 0.000 0.505 40 S N 3.186 118.845 115.700 -0.070 0.000 2.701 40 S HA 0.176 4.646 4.470 -0.000 0.000 0.242 40 S C 1.280 175.854 174.600 -0.043 0.000 1.025 40 S CA -0.219 57.946 58.200 -0.059 0.000 1.016 40 S CB -0.002 63.158 63.200 -0.067 0.000 0.977 40 S HN 0.807 nan 8.310 nan 0.000 0.546 41 Q N 1.378 121.154 119.800 -0.040 0.000 2.096 41 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 41 Q C 2.067 178.054 176.000 -0.021 0.000 0.982 41 Q CA 1.860 57.647 55.803 -0.027 0.000 0.850 41 Q CB -0.271 28.453 28.738 -0.024 0.000 0.901 41 Q HN 0.760 nan 8.270 nan 0.000 0.422 42 M N 0.054 119.640 119.600 -0.023 0.000 2.159 42 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 42 M C 1.674 177.964 176.300 -0.015 0.000 1.063 42 M CA 1.351 56.641 55.300 -0.017 0.000 1.110 42 M CB 0.010 32.599 32.600 -0.018 0.000 1.374 42 M HN 0.285 nan 8.290 nan 0.000 0.411 43 L N -0.380 120.831 121.223 -0.019 0.000 2.275 43 L HA -0.066 4.274 4.340 -0.000 0.000 0.215 43 L C 0.210 177.073 176.870 -0.012 0.000 1.119 43 L CA 0.611 55.441 54.840 -0.016 0.000 0.790 43 L CB -0.336 41.710 42.059 -0.021 0.000 0.919 43 L HN 0.342 nan 8.230 nan 0.000 0.443 44 D N -1.231 119.161 120.400 -0.013 0.000 2.362 44 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 44 D C 0.655 176.951 176.300 -0.006 0.000 1.329 44 D CA -0.272 53.723 54.000 -0.007 0.000 0.944 44 D CB 0.706 41.502 40.800 -0.006 0.000 1.471 44 D HN -0.152 nan 8.370 nan 0.000 0.533 45 R N 1.101 121.599 120.500 -0.003 0.000 2.189 45 R HA -0.025 4.315 4.340 -0.000 0.000 0.218 45 R C 0.579 176.881 176.300 0.004 0.000 1.074 45 R CA 0.286 56.385 56.100 -0.001 0.000 0.991 45 R CB 0.114 30.414 30.300 -0.000 0.000 0.883 45 R HN 0.011 nan 8.270 nan 0.000 0.457 46 K N 0.587 120.990 120.400 0.005 0.000 2.466 46 K HA -0.074 4.246 4.320 -0.000 0.000 0.278 46 K C 0.762 177.369 176.600 0.011 0.000 1.048 46 K CA 1.100 57.393 56.287 0.009 0.000 1.088 46 K CB 0.017 32.523 32.500 0.010 0.000 0.884 46 K HN 0.330 nan 8.250 nan 0.000 0.478 47 G N 4.250 113.058 108.800 0.015 0.000 2.189 47 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.267 47 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.267 47 G C 0.869 175.782 174.900 0.021 0.000 0.975 47 G CA 0.518 45.629 45.100 0.019 0.000 0.644 47 G HN 0.533 nan 8.290 nan 0.000 0.537 48 M N 0.408 120.018 119.600 0.017 0.000 2.175 48 M HA 0.023 4.503 4.480 -0.000 0.000 0.264 48 M C 2.220 178.541 176.300 0.036 0.000 1.063 48 M CA 1.528 56.841 55.300 0.021 0.000 1.119 48 M CB -1.119 31.487 32.600 0.010 0.000 1.377 48 M HN 0.419 nan 8.290 nan 0.000 0.415 49 N N 0.914 119.633 118.700 0.031 0.000 2.043 49 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 49 N C 1.764 177.304 175.510 0.050 0.000 1.037 49 N CA 1.138 54.210 53.050 0.037 0.000 0.851 49 N CB -0.230 38.273 38.487 0.028 0.000 1.027 49 N HN 0.274 nan 8.380 nan 0.000 0.422 50 L N 1.009 122.259 121.223 0.045 0.000 2.005 50 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 50 L C 2.299 179.210 176.870 0.069 0.000 1.072 50 L CA 1.861 56.731 54.840 0.051 0.000 0.744 50 L CB -1.278 40.806 42.059 0.040 0.000 0.895 50 L HN 0.142 nan 8.230 nan 0.000 0.433 51 A N -0.943 121.915 122.820 0.064 0.000 1.858 51 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 51 A C 2.526 180.187 177.584 0.127 0.000 1.190 51 A CA 2.159 54.242 52.037 0.076 0.000 0.617 51 A CB -0.994 18.030 19.000 0.039 0.000 0.827 51 A HN 0.533 nan 8.150 nan 0.000 0.443 52 S N -0.401 115.379 115.700 0.133 0.000 2.383 52 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 52 S C 1.990 176.787 174.600 0.328 0.000 1.026 52 S CA 1.337 59.686 58.200 0.248 0.000 0.981 52 S CB -0.565 62.758 63.200 0.204 0.000 0.818 52 S HN 0.635 nan 8.310 nan 0.000 0.472 53 N N 1.211 120.027 118.700 0.193 0.000 2.142 53 N HA 0.015 4.755 4.740 -0.000 0.000 0.186 53 N C 1.814 177.411 175.510 0.145 0.000 1.023 53 N CA 1.072 54.217 53.050 0.159 0.000 0.852 53 N CB -0.459 38.084 38.487 0.094 0.000 0.998 53 N HN 0.385 nan 8.380 nan 0.000 0.424 54 L N -0.085 121.215 121.223 0.128 0.000 2.017 54 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 54 L C 2.329 179.255 176.870 0.093 0.000 1.073 54 L CA 1.170 56.068 54.840 0.097 0.000 0.745 54 L CB -0.523 41.591 42.059 0.092 0.000 0.894 54 L HN 0.079 nan 8.230 nan 0.000 0.432 55 F N 0.301 120.250 119.950 -0.003 0.000 2.069 55 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 55 F C 2.501 178.234 175.800 -0.112 0.000 1.113 55 F CA 2.047 59.998 58.000 -0.081 0.000 1.214 55 F CB -0.254 38.655 39.000 -0.152 0.000 0.978 55 F HN 0.072 nan 8.300 nan 0.000 0.474 56 H N -0.178 118.896 119.070 0.008 0.000 2.357 56 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 56 H C 2.283 177.534 175.328 -0.129 0.000 1.082 56 H CA 2.169 58.156 56.048 -0.103 0.000 1.342 56 H CB -0.244 29.558 29.762 0.066 0.000 1.389 56 H HN 0.283 nan 8.280 nan 0.000 0.511 57 I N -0.093 120.511 120.570 0.056 0.000 2.226 57 I HA -0.191 3.978 4.170 -0.000 0.000 0.245 57 I C 2.681 178.777 176.117 -0.035 0.000 1.100 57 I CA 1.190 62.502 61.300 0.020 0.000 1.374 57 I CB -0.448 37.576 38.000 0.039 0.000 1.057 57 I HN 0.369 nan 8.210 nan 0.000 0.413 58 G N 0.958 109.709 108.800 -0.082 0.000 2.433 58 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 58 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 58 G C 1.742 176.538 174.900 -0.174 0.000 1.186 58 G CA 0.607 45.641 45.100 -0.110 0.000 0.779 58 G HN 0.370 nan 8.290 nan 0.000 0.543 59 I N 0.193 120.554 120.570 -0.349 0.000 2.493 59 I HA 0.019 4.189 4.170 -0.000 0.000 0.254 59 I C 2.432 178.456 176.117 -0.154 0.000 1.160 59 I CA 0.471 61.563 61.300 -0.346 0.000 1.445 59 I CB 0.100 37.707 38.000 -0.655 0.000 1.086 59 I HN 0.124 nan 8.210 nan 0.000 0.433 60 L N -0.240 120.921 121.223 -0.104 0.000 2.179 60 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 60 L C 2.525 179.441 176.870 0.076 0.000 1.096 60 L CA 1.091 55.925 54.840 -0.009 0.000 0.779 60 L CB -1.015 41.027 42.059 -0.029 0.000 0.922 60 L HN 0.307 nan 8.230 nan 0.000 0.443 61 G N 0.618 109.438 108.800 0.033 0.000 2.421 61 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 61 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 61 G C 1.571 176.517 174.900 0.077 0.000 1.171 61 G CA 0.748 45.886 45.100 0.065 0.000 0.775 61 G HN 0.267 nan 8.290 nan 0.000 0.543 62 I N -0.268 120.308 120.570 0.010 0.000 2.208 62 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 62 I C 2.422 178.494 176.117 -0.075 0.000 1.097 62 I CA 1.067 62.330 61.300 -0.062 0.000 1.363 62 I CB -0.276 37.602 38.000 -0.202 0.000 1.051 62 I HN 0.197 nan 8.210 nan 0.000 0.413 63 F N 1.347 121.215 119.950 -0.138 0.000 2.069 63 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 63 F C 2.384 178.215 175.800 0.051 0.000 1.113 63 F CA 1.784 59.737 58.000 -0.078 0.000 1.214 63 F CB -0.427 38.507 39.000 -0.110 0.000 0.978 63 F HN -0.234 nan 8.300 nan 0.000 0.474 64 V N 0.654 120.714 119.914 0.242 0.000 2.287 64 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 64 V C 2.762 179.016 176.094 0.266 0.000 1.053 64 V CA 2.035 64.485 62.300 0.251 0.000 1.027 64 V CB -1.751 30.267 31.823 0.325 0.000 0.646 64 V HN 0.578 nan 8.190 nan 0.000 0.447 65 G N -1.197 107.743 108.800 0.234 0.000 2.459 65 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 65 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 65 G C 1.358 176.400 174.900 0.238 0.000 1.183 65 G CA 1.213 46.465 45.100 0.253 0.000 0.776 65 G HN 0.579 nan 8.290 nan 0.000 0.552 66 H N -0.707 118.359 119.070 -0.006 0.000 2.352 66 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 66 H C 2.034 177.266 175.328 -0.160 0.000 1.097 66 H CA 1.146 57.156 56.048 -0.063 0.000 1.311 66 H CB -0.601 29.120 29.762 -0.069 0.000 1.377 66 H HN 0.393 nan 8.280 nan 0.000 0.504 67 F N -0.087 119.657 119.950 -0.345 0.000 2.069 67 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 67 F C 1.768 177.318 175.800 -0.417 0.000 1.113 67 F CA 1.406 59.065 58.000 -0.569 0.000 1.214 67 F CB -0.331 38.091 39.000 -0.964 0.000 0.978 67 F HN 0.031 nan 8.300 nan 0.000 0.474 68 F N 0.424 120.341 119.950 -0.056 0.000 2.293 68 F HA 0.125 4.652 4.527 -0.000 0.000 0.297 68 F C 2.583 178.302 175.800 -0.135 0.000 1.089 68 F CA 1.007 58.938 58.000 -0.114 0.000 1.377 68 F CB -1.404 37.627 39.000 0.051 0.000 1.051 68 F HN 0.036 nan 8.300 nan 0.000 0.511 69 G N -0.306 108.541 108.800 0.078 0.000 2.421 69 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 69 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 69 G C 1.614 176.462 174.900 -0.086 0.000 1.171 69 G CA 0.743 45.844 45.100 0.002 0.000 0.775 69 G HN 0.271 nan 8.290 nan 0.000 0.543 70 M N -0.306 119.203 119.600 -0.151 0.000 2.510 70 M HA 0.354 4.834 4.480 -0.000 0.000 0.256 70 M C 1.756 177.908 176.300 -0.247 0.000 1.132 70 M CA 0.402 55.589 55.300 -0.187 0.000 1.105 70 M CB 0.349 32.841 32.600 -0.179 0.000 1.375 70 M HN 0.099 nan 8.290 nan 0.000 0.477 71 L N -1.093 119.934 121.223 -0.326 0.000 2.664 71 L HA 0.189 4.529 4.340 -0.000 0.000 0.233 71 L C 0.592 177.311 176.870 -0.251 0.000 1.113 71 L CA 0.072 54.694 54.840 -0.363 0.000 0.896 71 L CB 0.025 41.720 42.059 -0.607 0.000 1.163 71 L HN 0.089 nan 8.230 nan 0.000 0.497 82 P HA 0.166 nan 4.420 nan 0.000 0.269 82 P C 1.110 178.407 177.300 -0.006 0.000 1.209 82 P CA -0.384 62.711 63.100 -0.009 0.000 0.776 82 P CB 1.100 32.797 31.700 -0.006 0.000 0.876 83 I N 1.945 122.510 120.570 -0.009 0.000 2.264 83 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 83 I C 2.197 178.315 176.117 0.002 0.000 1.111 83 I CA 1.844 63.138 61.300 -0.010 0.000 1.382 83 I CB -0.534 37.454 38.000 -0.021 0.000 1.060 83 I HN 0.612 nan 8.210 nan 0.000 0.418 84 E N -0.830 119.375 120.200 0.009 0.000 2.208 84 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 84 E C 1.945 178.564 176.600 0.032 0.000 0.988 84 E CA 1.327 57.742 56.400 0.024 0.000 0.828 84 E CB -0.575 29.140 29.700 0.025 0.000 0.763 84 E HN 0.362 nan 8.360 nan 0.000 0.478 85 V N 1.527 121.453 119.914 0.020 0.000 2.379 85 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 85 V C 2.572 178.686 176.094 0.033 0.000 1.044 85 V CA 1.590 63.903 62.300 0.021 0.000 1.036 85 V CB -0.476 31.350 31.823 0.005 0.000 0.664 85 V HN 0.491 nan 8.190 nan 0.000 0.453 86 A N -0.464 122.371 122.820 0.024 0.000 1.883 86 A HA -0.341 3.979 4.320 -0.000 0.000 0.217 86 A C 2.246 179.859 177.584 0.050 0.000 1.186 86 A CA 2.313 54.367 52.037 0.030 0.000 0.624 86 A CB -0.611 18.396 19.000 0.012 0.000 0.822 86 A HN 0.600 nan 8.150 nan 0.000 0.444 87 Q N -0.299 119.529 119.800 0.047 0.000 2.124 87 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 87 Q C 1.976 178.044 176.000 0.114 0.000 0.977 87 Q CA 1.862 57.703 55.803 0.063 0.000 0.850 87 Q CB -0.123 28.647 28.738 0.053 0.000 0.901 87 Q HN 0.670 nan 8.270 nan 0.000 0.429 88 K N -0.165 120.319 120.400 0.139 0.000 2.057 88 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 88 K C 2.160 178.937 176.600 0.295 0.000 1.050 88 K CA 1.609 58.049 56.287 0.254 0.000 0.935 88 K CB -0.119 32.481 32.500 0.168 0.000 0.715 88 K HN 0.329 nan 8.250 nan 0.000 0.439 89 M N 0.461 120.159 119.600 0.164 0.000 2.080 89 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 89 M C 2.474 178.871 176.300 0.162 0.000 1.068 89 M CA 1.801 57.190 55.300 0.149 0.000 1.109 89 M CB -0.470 32.183 32.600 0.088 0.000 1.342 89 M HN 0.186 nan 8.290 nan 0.000 0.405 90 A N 0.264 123.160 122.820 0.127 0.000 1.908 90 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 90 A C 2.133 179.769 177.584 0.087 0.000 1.181 90 A CA 1.823 53.924 52.037 0.107 0.000 0.627 90 A CB -0.645 18.401 19.000 0.075 0.000 0.818 90 A HN 0.491 nan 8.150 nan 0.000 0.445 91 M N -2.199 117.445 119.600 0.073 0.000 2.132 91 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 91 M C 1.963 178.156 176.300 -0.178 0.000 1.065 91 M CA 1.449 56.708 55.300 -0.070 0.000 1.122 91 M CB -0.371 32.138 32.600 -0.151 0.000 1.365 91 M HN 0.449 nan 8.290 nan 0.000 0.411 92 F N 0.076 120.047 119.950 0.036 0.000 2.123 92 F HA 0.056 4.583 4.527 -0.000 0.000 0.289 92 F C 2.682 178.502 175.800 0.033 0.000 1.099 92 F CA 1.302 59.320 58.000 0.030 0.000 1.234 92 F CB -0.919 38.095 39.000 0.024 0.000 1.034 92 F HN 0.038 nan 8.300 nan 0.000 0.479 93 A N 0.164 123.114 122.820 0.215 0.000 1.872 93 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 93 A C 2.465 180.109 177.584 0.099 0.000 1.187 93 A CA 1.629 53.748 52.037 0.138 0.000 0.614 93 A CB -1.598 17.475 19.000 0.123 0.000 0.826 93 A HN 0.399 nan 8.150 nan 0.000 0.442 94 G N -0.554 108.306 108.800 0.100 0.000 2.408 94 G HA2 0.056 4.016 3.960 -0.000 0.000 0.217 94 G HA3 0.056 4.016 3.960 -0.000 0.000 0.217 94 G C 1.496 176.427 174.900 0.050 0.000 1.150 94 G CA 1.245 46.398 45.100 0.090 0.000 0.776 94 G HN 0.682 nan 8.290 nan 0.000 0.542 95 G N 1.116 109.927 108.800 0.019 0.000 2.418 95 G HA2 0.050 4.010 3.960 -0.000 0.000 0.217 95 G HA3 0.050 4.010 3.960 -0.000 0.000 0.217 95 G C 2.056 176.954 174.900 -0.003 0.000 1.158 95 G CA 1.529 46.616 45.100 -0.021 0.000 0.771 95 G HN 0.615 nan 8.290 nan 0.000 0.545 96 A N 0.748 123.581 122.820 0.022 0.000 1.877 96 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 96 A C 2.709 180.308 177.584 0.025 0.000 1.186 96 A CA 2.295 54.351 52.037 0.032 0.000 0.620 96 A CB -0.688 18.348 19.000 0.059 0.000 0.822 96 A HN 0.308 nan 8.150 nan 0.000 0.443 97 S N -0.474 115.243 115.700 0.028 0.000 2.368 97 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 97 S C 2.058 176.652 174.600 -0.010 0.000 1.030 97 S CA 1.143 59.350 58.200 0.011 0.000 0.999 97 S CB -0.643 62.567 63.200 0.017 0.000 0.844 97 S HN 0.780 nan 8.310 nan 0.000 0.459 98 G N 0.912 109.711 108.800 -0.003 0.000 2.432 98 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.219 98 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.219 98 G C 1.414 176.313 174.900 -0.001 0.000 1.135 98 G CA 0.823 45.917 45.100 -0.009 0.000 0.767 98 G HN 0.423 nan 8.290 nan 0.000 0.550 99 V N 0.408 120.325 119.914 0.004 0.000 2.379 99 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 99 V C 2.815 178.921 176.094 0.019 0.000 1.044 99 V CA 1.052 63.358 62.300 0.011 0.000 1.036 99 V CB -0.272 31.558 31.823 0.010 0.000 0.664 99 V HN 0.224 nan 8.190 nan 0.000 0.453 100 L N -0.448 120.783 121.223 0.014 0.000 2.017 100 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 100 L C 2.616 179.497 176.870 0.018 0.000 1.073 100 L CA 2.151 57.003 54.840 0.019 0.000 0.745 100 L CB -1.378 40.688 42.059 0.012 0.000 0.894 100 L HN 0.520 nan 8.230 nan 0.000 0.432 101 C N -0.675 118.611 119.300 -0.023 0.000 2.413 101 C HA -0.198 4.262 4.460 -0.000 0.000 0.277 101 C C 2.867 177.903 174.990 0.076 0.000 1.228 101 C CA 1.064 60.045 59.018 -0.062 0.000 1.731 101 C CB -0.998 26.648 27.740 -0.157 0.000 2.042 101 C HN 0.542 nan 8.230 nan 0.000 0.468 102 L N 0.835 122.093 121.223 0.060 0.000 2.083 102 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 102 L C 2.188 179.110 176.870 0.087 0.000 1.083 102 L CA 1.929 56.819 54.840 0.083 0.000 0.752 102 L CB -0.676 41.413 42.059 0.051 0.000 0.899 102 L HN 0.431 nan 8.230 nan 0.000 0.433 103 I N -0.930 119.683 120.570 0.071 0.000 2.202 103 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 103 I C 2.460 178.627 176.117 0.083 0.000 1.091 103 I CA 1.227 62.566 61.300 0.064 0.000 1.368 103 I CB -1.059 36.972 38.000 0.050 0.000 1.058 103 I HN 0.388 nan 8.210 nan 0.000 0.410 104 G N 0.535 109.408 108.800 0.121 0.000 2.421 104 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 104 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 104 G C 1.735 176.714 174.900 0.132 0.000 1.171 104 G CA 0.845 46.038 45.100 0.156 0.000 0.775 104 G HN 0.487 nan 8.290 nan 0.000 0.543 105 G N 0.373 109.312 108.800 0.230 0.000 2.446 105 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.217 105 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.217 105 G C 1.793 176.684 174.900 -0.015 0.000 1.168 105 G CA 1.296 46.437 45.100 0.067 0.000 0.771 105 G HN 0.331 nan 8.290 nan 0.000 0.551 106 V N 0.837 120.773 119.914 0.037 0.000 2.407 106 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 106 V C 2.916 179.021 176.094 0.018 0.000 1.055 106 V CA 1.406 63.721 62.300 0.025 0.000 1.049 106 V CB -0.351 31.497 31.823 0.041 0.000 0.662 106 V HN 0.346 nan 8.190 nan 0.000 0.455 107 L N -0.923 120.313 121.223 0.022 0.000 2.056 107 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 107 L C 2.376 179.241 176.870 -0.008 0.000 1.078 107 L CA 1.408 56.260 54.840 0.021 0.000 0.749 107 L CB -0.463 41.614 42.059 0.029 0.000 0.901 107 L HN 0.300 nan 8.230 nan 0.000 0.433 108 L N -0.811 120.379 121.223 -0.055 0.000 2.083 108 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 108 L C 2.506 179.309 176.870 -0.111 0.000 1.083 108 L CA 0.741 55.514 54.840 -0.111 0.000 0.752 108 L CB -0.381 41.535 42.059 -0.238 0.000 0.899 108 L HN 0.257 nan 8.230 nan 0.000 0.433 109 L N 0.144 121.307 121.223 -0.101 0.000 2.109 109 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 109 L C 2.511 179.339 176.870 -0.070 0.000 1.086 109 L CA 1.711 56.492 54.840 -0.099 0.000 0.760 109 L CB -0.591 41.422 42.059 -0.076 0.000 0.910 109 L HN 0.120 nan 8.230 nan 0.000 0.437 110 K N -0.484 119.928 120.400 0.020 0.000 2.057 110 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 110 K C 2.433 179.101 176.600 0.114 0.000 1.049 110 K CA 1.681 58.062 56.287 0.156 0.000 0.931 110 K CB -0.192 32.409 32.500 0.168 0.000 0.714 110 K HN 0.311 nan 8.250 nan 0.000 0.440 111 R N 0.711 121.232 120.500 0.035 0.000 2.073 111 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 111 R C 2.442 178.711 176.300 -0.051 0.000 1.134 111 R CA 1.730 57.836 56.100 0.012 0.000 0.952 111 R CB -0.220 30.074 30.300 -0.010 0.000 0.850 111 R HN 0.134 nan 8.270 nan 0.000 0.433 112 R N 0.280 120.718 120.500 -0.103 0.000 2.120 112 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 112 R C 2.076 178.250 176.300 -0.210 0.000 1.123 112 R CA 1.323 57.340 56.100 -0.139 0.000 0.975 112 R CB -0.089 30.123 30.300 -0.147 0.000 0.866 112 R HN 0.306 nan 8.270 nan 0.000 0.446 113 L N -1.064 119.949 121.223 -0.350 0.000 2.249 113 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 113 L C 1.080 177.503 176.870 -0.744 0.000 1.090 113 L CA 0.615 55.061 54.840 -0.657 0.000 0.802 113 L CB 0.057 41.454 42.059 -1.103 0.000 0.947 113 L HN 0.156 nan 8.230 nan 0.000 0.453 114 F N -1.772 118.165 119.950 -0.022 0.000 2.706 114 F HA 0.198 4.725 4.527 -0.000 0.000 0.308 114 F C 1.307 177.097 175.800 -0.017 0.000 1.095 114 F CA -0.458 57.532 58.000 -0.017 0.000 1.244 114 F CB 0.084 39.075 39.000 -0.014 0.000 1.063 114 F HN -0.230 nan 8.300 nan 0.000 0.582 115 S N 3.802 119.554 115.700 0.086 0.000 2.416 115 S HA 0.183 4.652 4.470 -0.000 0.000 0.287 115 S C -1.129 173.484 174.600 0.022 0.000 1.139 115 S CA -1.603 56.628 58.200 0.053 0.000 1.058 115 S CB 0.626 63.841 63.200 0.024 0.000 0.967 115 S HN -0.105 nan 8.310 nan 0.000 0.495 116 P HA -0.226 nan 4.420 nan 0.000 0.217 116 P C 1.054 178.353 177.300 -0.002 0.000 1.158 116 P CA 1.499 64.609 63.100 0.016 0.000 0.887 116 P CB 0.087 31.800 31.700 0.022 0.000 0.792 117 R N -0.617 119.881 120.500 -0.003 0.000 2.115 117 R HA -0.017 4.323 4.340 -0.000 0.000 0.230 117 R C 2.393 178.680 176.300 -0.023 0.000 1.111 117 R CA 0.988 57.081 56.100 -0.011 0.000 0.976 117 R CB -0.805 29.489 30.300 -0.009 0.000 0.870 117 R HN 0.143 nan 8.270 nan 0.000 0.445 118 V N 0.734 120.632 119.914 -0.027 0.000 2.407 118 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 118 V C 2.285 178.345 176.094 -0.056 0.000 1.041 118 V CA 1.560 63.833 62.300 -0.044 0.000 1.040 118 V CB -0.427 31.366 31.823 -0.050 0.000 0.671 118 V HN 0.155 nan 8.190 nan 0.000 0.455 119 R N 1.503 121.969 120.500 -0.058 0.000 2.096 119 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 119 R C 2.082 178.351 176.300 -0.053 0.000 1.127 119 R CA 1.855 57.912 56.100 -0.073 0.000 0.968 119 R CB -0.956 29.297 30.300 -0.078 0.000 0.861 119 R HN 0.437 nan 8.270 nan 0.000 0.440 120 A N -0.893 121.906 122.820 -0.035 0.000 2.015 120 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 120 A C 1.797 179.364 177.584 -0.028 0.000 1.163 120 A CA 1.769 53.790 52.037 -0.026 0.000 0.646 120 A CB -0.610 18.380 19.000 -0.016 0.000 0.806 120 A HN 0.566 nan 8.150 nan 0.000 0.448 121 T N -4.484 110.049 114.554 -0.034 0.000 3.092 121 T HA 0.234 4.584 4.350 -0.000 0.000 0.258 121 T C 0.646 175.319 174.700 -0.045 0.000 1.031 121 T CA 0.523 62.603 62.100 -0.034 0.000 0.925 121 T CB -0.318 68.530 68.868 -0.033 0.000 1.036 121 T HN 0.185 nan 8.240 nan 0.000 0.544 122 T N 3.241 117.763 114.554 -0.053 0.000 2.828 122 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 122 T C 0.338 175.006 174.700 -0.053 0.000 1.019 122 T CA -0.059 62.003 62.100 -0.063 0.000 1.031 122 T CB 0.784 69.604 68.868 -0.079 0.000 1.001 122 T HN 0.600 nan 8.240 nan 0.000 0.531 123 T N 0.420 114.941 114.554 -0.056 0.000 2.945 123 T HA 0.550 4.900 4.350 -0.000 0.000 0.286 123 T C 1.595 176.269 174.700 -0.044 0.000 1.025 123 T CA -0.321 61.754 62.100 -0.042 0.000 1.039 123 T CB 1.272 70.118 68.868 -0.036 0.000 1.068 123 T HN 0.581 nan 8.240 nan 0.000 0.497 124 G N 0.213 108.994 108.800 -0.032 0.000 2.422 124 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 124 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 124 G C 1.679 176.562 174.900 -0.028 0.000 1.146 124 G CA 0.665 45.747 45.100 -0.030 0.000 0.769 124 G HN 1.085 nan 8.290 nan 0.000 0.547 125 A N 1.186 123.995 122.820 -0.019 0.000 1.972 125 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 125 A C 2.058 179.618 177.584 -0.040 0.000 1.169 125 A CA 2.028 54.058 52.037 -0.012 0.000 0.635 125 A CB -0.326 18.677 19.000 0.004 0.000 0.810 125 A HN 0.312 nan 8.150 nan 0.000 0.446 126 D N 0.023 120.386 120.400 -0.062 0.000 2.144 126 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 126 D C 1.875 178.118 176.300 -0.094 0.000 0.978 126 D CA 1.149 55.096 54.000 -0.090 0.000 0.833 126 D CB -0.274 40.465 40.800 -0.102 0.000 0.961 126 D HN 0.545 nan 8.370 nan 0.000 0.470 127 I N 0.421 120.941 120.570 -0.082 0.000 2.233 127 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 127 I C 2.378 178.456 176.117 -0.065 0.000 1.093 127 I CA 0.351 61.598 61.300 -0.088 0.000 1.380 127 I CB -0.074 37.874 38.000 -0.086 0.000 1.067 127 I HN -0.025 nan 8.210 nan 0.000 0.413 128 L N 0.867 122.064 121.223 -0.043 0.000 1.994 128 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 128 L C 2.313 179.172 176.870 -0.018 0.000 1.071 128 L CA 1.859 56.688 54.840 -0.020 0.000 0.745 128 L CB -0.560 41.501 42.059 0.002 0.000 0.892 128 L HN 0.108 nan 8.230 nan 0.000 0.431 129 I N -1.117 119.437 120.570 -0.026 0.000 2.226 129 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 129 I C 2.189 178.280 176.117 -0.043 0.000 1.100 129 I CA 1.263 62.547 61.300 -0.027 0.000 1.374 129 I CB -0.329 37.645 38.000 -0.044 0.000 1.057 129 I HN 0.392 nan 8.210 nan 0.000 0.413 130 L N -0.617 120.557 121.223 -0.082 0.000 2.109 130 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 130 L C 2.495 179.323 176.870 -0.070 0.000 1.086 130 L CA 1.732 56.501 54.840 -0.117 0.000 0.760 130 L CB -0.804 41.144 42.059 -0.186 0.000 0.910 130 L HN 0.153 nan 8.230 nan 0.000 0.437 131 S N -0.319 115.350 115.700 -0.052 0.000 2.368 131 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 131 S C 1.900 176.500 174.600 -0.001 0.000 1.030 131 S CA 1.698 59.881 58.200 -0.027 0.000 0.999 131 S CB -0.437 62.748 63.200 -0.025 0.000 0.844 131 S HN 0.473 nan 8.310 nan 0.000 0.459 132 L N 0.833 122.058 121.223 0.004 0.000 2.141 132 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 132 L C 2.161 179.049 176.870 0.029 0.000 1.094 132 L CA 0.849 55.701 54.840 0.020 0.000 0.763 132 L CB -0.552 41.523 42.059 0.027 0.000 0.908 132 L HN 0.281 nan 8.230 nan 0.000 0.437 133 L N -1.135 120.109 121.223 0.035 0.000 2.109 133 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 133 L C 2.509 179.438 176.870 0.099 0.000 1.086 133 L CA 0.626 55.513 54.840 0.079 0.000 0.760 133 L CB -0.368 41.773 42.059 0.137 0.000 0.910 133 L HN 0.017 nan 8.230 nan 0.000 0.437 134 V N 0.174 120.132 119.914 0.073 0.000 2.295 134 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 134 V C 2.302 178.432 176.094 0.060 0.000 1.049 134 V CA 1.850 64.193 62.300 0.072 0.000 1.024 134 V CB -0.233 31.612 31.823 0.036 0.000 0.648 134 V HN 0.294 nan 8.190 nan 0.000 0.447 135 I N -0.283 120.315 120.570 0.046 0.000 2.179 135 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 135 I C 2.642 178.795 176.117 0.060 0.000 1.088 135 I CA 1.798 63.123 61.300 0.042 0.000 1.357 135 I CB -0.345 37.673 38.000 0.030 0.000 1.051 135 I HN 0.341 nan 8.210 nan 0.000 0.409 136 Q N 0.285 120.123 119.800 0.064 0.000 2.124 136 Q HA -0.246 4.094 4.340 -0.000 0.000 0.202 136 Q C 2.330 178.437 176.000 0.177 0.000 0.977 136 Q CA 2.082 57.940 55.803 0.092 0.000 0.850 136 Q CB -0.701 28.053 28.738 0.026 0.000 0.901 136 Q HN 0.590 nan 8.270 nan 0.000 0.429 137 C N -0.478 118.894 119.300 0.121 0.000 2.446 137 C HA 0.092 4.552 4.460 -0.000 0.000 0.277 137 C C 2.664 177.698 174.990 0.074 0.000 1.275 137 C CA 1.023 60.104 59.018 0.104 0.000 1.727 137 C CB -1.377 26.409 27.740 0.075 0.000 2.010 137 C HN 0.663 nan 8.230 nan 0.000 0.486 138 A N 0.198 123.055 122.820 0.062 0.000 1.898 138 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 138 A C 2.200 179.794 177.584 0.016 0.000 1.181 138 A CA 1.604 53.661 52.037 0.034 0.000 0.620 138 A CB -0.722 18.298 19.000 0.033 0.000 0.819 138 A HN 0.648 nan 8.150 nan 0.000 0.442 139 L N -0.651 120.599 121.223 0.045 0.000 2.042 139 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 139 L C 2.848 179.651 176.870 -0.111 0.000 1.076 139 L CA 1.203 56.051 54.840 0.013 0.000 0.749 139 L CB -0.929 41.208 42.059 0.130 0.000 0.893 139 L HN 0.523 nan 8.230 nan 0.000 0.432 140 G N 0.177 108.917 108.800 -0.100 0.000 2.459 140 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 140 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 140 G C 1.603 176.384 174.900 -0.199 0.000 1.183 140 G CA 0.704 45.584 45.100 -0.368 0.000 0.776 140 G HN 0.245 nan 8.290 nan 0.000 0.552 141 L N -0.450 120.723 121.223 -0.085 0.000 2.083 141 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 141 L C 2.716 179.548 176.870 -0.063 0.000 1.083 141 L CA 0.214 55.019 54.840 -0.058 0.000 0.752 141 L CB -0.361 41.682 42.059 -0.027 0.000 0.899 141 L HN 0.130 nan 8.230 nan 0.000 0.433 142 L N -0.049 121.134 121.223 -0.067 0.000 2.265 142 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 142 L C 2.748 179.600 176.870 -0.030 0.000 1.117 142 L CA 2.140 56.962 54.840 -0.029 0.000 0.782 142 L CB -1.056 40.980 42.059 -0.038 0.000 0.914 142 L HN 0.450 nan 8.230 nan 0.000 0.441 143 T N -4.480 109.953 114.554 -0.202 0.000 3.023 143 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 143 T C 1.996 176.674 174.700 -0.036 0.000 1.093 143 T CA 0.557 62.444 62.100 -0.355 0.000 1.129 143 T CB -0.400 68.084 68.868 -0.640 0.000 0.899 143 T HN 0.247 nan 8.240 nan 0.000 0.491 144 I N 2.500 123.062 120.570 -0.014 0.000 2.151 144 I HA -0.101 4.069 4.170 -0.000 0.000 0.243 144 I C -0.226 175.904 176.117 0.022 0.000 1.080 144 I CA 1.441 62.743 61.300 0.003 0.000 1.339 144 I CB -1.240 36.722 38.000 -0.064 0.000 1.039 144 I HN 0.256 nan 8.210 nan 0.000 0.409 145 P HA -0.156 nan 4.420 nan 0.000 0.220 145 P C 1.576 178.784 177.300 -0.154 0.000 1.148 145 P CA 1.644 64.678 63.100 -0.110 0.000 0.803 145 P CB -0.136 31.451 31.700 -0.188 0.000 0.782 146 F N 0.327 120.268 119.950 -0.014 0.000 2.234 146 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 146 F C 2.616 178.569 175.800 0.255 0.000 1.089 146 F CA 1.062 59.116 58.000 0.089 0.000 1.343 146 F CB -0.937 38.049 39.000 -0.022 0.000 1.040 146 F HN -0.134 nan 8.300 nan 0.000 0.498 147 S N -0.007 115.949 115.700 0.426 0.000 2.402 147 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 147 S C 2.280 177.006 174.600 0.210 0.000 1.021 147 S CA 0.893 59.307 58.200 0.357 0.000 0.974 147 S CB -0.498 62.866 63.200 0.274 0.000 0.800 147 S HN 0.348 nan 8.310 nan 0.000 0.484 148 A N 1.109 123.997 122.820 0.113 0.000 2.070 148 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 148 A C 1.926 179.516 177.584 0.011 0.000 1.159 148 A CA 1.024 53.086 52.037 0.041 0.000 0.656 148 A CB -0.431 18.558 19.000 -0.019 0.000 0.800 148 A HN 0.544 nan 8.150 nan 0.000 0.453 149 Q N -1.243 118.566 119.800 0.014 0.000 2.472 149 Q HA -0.058 4.282 4.340 -0.000 0.000 0.208 149 Q C -0.427 175.329 176.000 -0.406 0.000 0.958 149 Q CA 0.704 56.412 55.803 -0.159 0.000 0.932 149 Q CB 0.051 28.708 28.738 -0.134 0.000 1.007 149 Q HN 0.890 nan 8.270 nan 0.000 0.508 150 H N -1.129 117.971 119.070 0.049 0.000 2.439 150 H HA 0.171 4.727 4.556 -0.000 0.000 0.228 150 H C 0.233 175.580 175.328 0.032 0.000 1.423 150 H CA -0.253 55.817 56.048 0.036 0.000 1.386 150 H CB 0.526 30.308 29.762 0.035 0.000 1.641 150 H HN 0.026 nan 8.280 nan 0.000 0.508 151 M N 0.726 120.377 119.600 0.085 0.000 2.632 151 M HA -0.078 4.402 4.480 -0.000 0.000 0.256 151 M C 0.961 177.301 176.300 0.066 0.000 1.080 151 M CA 0.736 56.082 55.300 0.076 0.000 1.084 151 M CB -0.457 32.177 32.600 0.057 0.000 1.439 151 M HN 0.565 nan 8.290 nan 0.000 0.509 152 D N -0.830 119.611 120.400 0.069 0.000 2.349 152 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 152 D C 1.365 177.690 176.300 0.041 0.000 1.029 152 D CA 0.872 54.902 54.000 0.049 0.000 0.879 152 D CB -0.481 40.347 40.800 0.047 0.000 0.906 152 D HN 0.436 nan 8.370 nan 0.000 0.528 153 G N 0.549 109.379 108.800 0.051 0.000 2.148 153 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.254 153 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.254 153 G C 1.188 176.076 174.900 -0.021 0.000 0.981 153 G CA 1.045 46.154 45.100 0.015 0.000 0.670 153 G HN 0.616 nan 8.290 nan 0.000 0.528 154 S N -0.300 115.397 115.700 -0.005 0.000 2.368 154 S HA -0.085 4.385 4.470 -0.000 0.000 0.225 154 S C 1.830 176.337 174.600 -0.155 0.000 1.030 154 S CA 1.672 59.839 58.200 -0.055 0.000 0.999 154 S CB -0.148 63.041 63.200 -0.018 0.000 0.844 154 S HN 0.463 nan 8.310 nan 0.000 0.459 155 E N 1.143 121.205 120.200 -0.230 0.000 2.072 155 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 155 E C 2.031 178.406 176.600 -0.375 0.000 0.985 155 E CA 1.170 57.334 56.400 -0.393 0.000 0.801 155 E CB -0.450 28.943 29.700 -0.511 0.000 0.750 155 E HN 0.685 nan 8.360 nan 0.000 0.452 156 M N 0.028 119.475 119.600 -0.255 0.000 2.149 156 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 156 M C 2.299 178.501 176.300 -0.163 0.000 1.064 156 M CA 1.288 56.465 55.300 -0.205 0.000 1.102 156 M CB -0.031 32.503 32.600 -0.111 0.000 1.369 156 M HN 0.051 nan 8.290 nan 0.000 0.408 157 M N 0.641 120.165 119.600 -0.128 0.000 2.149 157 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 157 M C 1.745 177.988 176.300 -0.095 0.000 1.064 157 M CA 1.935 57.178 55.300 -0.095 0.000 1.102 157 M CB -0.191 32.371 32.600 -0.063 0.000 1.369 157 M HN 0.155 nan 8.290 nan 0.000 0.408 158 K N -0.639 119.688 120.400 -0.122 0.000 2.001 158 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 158 K C 1.808 178.355 176.600 -0.088 0.000 1.048 158 K CA 1.156 57.390 56.287 -0.088 0.000 0.932 158 K CB -0.419 31.983 32.500 -0.163 0.000 0.715 158 K HN 0.248 nan 8.250 nan 0.000 0.437 159 L N 0.938 122.051 121.223 -0.183 0.000 2.042 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 159 L C 2.378 179.245 176.870 -0.005 0.000 1.076 159 L CA 1.497 56.262 54.840 -0.126 0.000 0.749 159 L CB -1.066 40.850 42.059 -0.238 0.000 0.893 159 L HN 0.017 nan 8.230 nan 0.000 0.432 160 V N -0.047 119.813 119.914 -0.090 0.000 2.515 160 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 160 V C 2.603 178.590 176.094 -0.179 0.000 1.058 160 V CA 1.576 63.807 62.300 -0.115 0.000 1.064 160 V CB -0.955 30.794 31.823 -0.124 0.000 0.675 160 V HN 0.537 nan 8.190 nan 0.000 0.461 161 G N -1.261 107.406 108.800 -0.222 0.000 2.402 161 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 161 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 161 G C 1.337 175.839 174.900 -0.663 0.000 1.162 161 G CA 0.708 45.484 45.100 -0.539 0.000 0.777 161 G HN 0.634 nan 8.290 nan 0.000 0.539 162 W N 1.874 122.919 121.300 -0.425 0.000 2.354 162 W HA 0.051 4.711 4.660 -0.000 0.000 0.315 162 W C 2.703 179.092 176.519 -0.218 0.000 1.206 162 W CA 2.411 59.623 57.345 -0.222 0.000 1.290 162 W CB -0.395 28.989 29.460 -0.126 0.000 1.152 162 W HN 0.248 nan 8.180 nan 0.000 0.489 163 A N 0.465 123.130 122.820 -0.258 0.000 1.892 163 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 163 A C 1.979 179.236 177.584 -0.545 0.000 1.188 163 A CA 2.155 53.850 52.037 -0.569 0.000 0.631 163 A CB -1.101 17.774 19.000 -0.210 0.000 0.822 163 A HN 0.544 nan 8.150 nan 0.000 0.447 164 Q N -0.197 119.367 119.800 -0.394 0.000 2.124 164 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 164 Q C 2.475 178.273 176.000 -0.336 0.000 0.977 164 Q CA 1.764 57.364 55.803 -0.339 0.000 0.850 164 Q CB -0.401 28.161 28.738 -0.293 0.000 0.901 164 Q HN 0.681 nan 8.270 nan 0.000 0.429 165 S N 0.575 116.051 115.700 -0.374 0.000 2.356 165 S HA -0.106 4.364 4.470 -0.000 0.000 0.223 165 S C 2.253 176.710 174.600 -0.239 0.000 1.032 165 S CA 1.116 59.181 58.200 -0.225 0.000 1.005 165 S CB -0.298 62.833 63.200 -0.114 0.000 0.867 165 S HN 0.131 nan 8.310 nan 0.000 0.449 166 V N 2.222 121.827 119.914 -0.515 0.000 2.255 166 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 166 V C 2.512 178.258 176.094 -0.579 0.000 1.051 166 V CA 1.949 63.876 62.300 -0.622 0.000 1.018 166 V CB -0.960 30.213 31.823 -1.083 0.000 0.641 166 V HN 0.595 nan 8.190 nan 0.000 0.445 167 V N -0.631 118.967 119.914 -0.527 0.000 3.141 167 V HA -0.071 4.049 4.120 -0.000 0.000 0.265 167 V C 1.880 177.825 176.094 -0.248 0.000 1.126 167 V CA 1.932 63.969 62.300 -0.437 0.000 1.141 167 V CB -1.100 30.529 31.823 -0.324 0.000 0.743 167 V HN 0.708 nan 8.190 nan 0.000 0.492 168 T N -4.488 110.003 114.554 -0.106 0.000 3.134 168 T HA 0.322 4.672 4.350 -0.000 0.000 0.260 168 T C 0.458 175.404 174.700 0.411 0.000 1.027 168 T CA -0.133 62.092 62.100 0.208 0.000 0.913 168 T CB -0.739 68.249 68.868 0.200 0.000 1.046 168 T HN 0.513 nan 8.240 nan 0.000 0.553 169 F N 0.524 120.540 119.950 0.109 0.000 3.074 169 F HA -0.163 4.364 4.527 -0.000 0.000 0.287 169 F C 0.163 175.958 175.800 -0.009 0.000 0.932 169 F CA -0.021 58.007 58.000 0.047 0.000 0.995 169 F CB -3.020 35.936 39.000 -0.074 0.000 0.966 169 F HN 0.450 nan 8.300 nan 0.000 0.721 170 H N -0.032 119.086 119.070 0.080 0.000 2.594 170 H HA 0.548 5.104 4.556 -0.000 0.000 0.304 170 H C 0.961 176.329 175.328 0.066 0.000 1.068 170 H CA 0.128 56.215 56.048 0.064 0.000 1.308 170 H CB 0.859 30.649 29.762 0.046 0.000 1.409 170 H HN 0.349 nan 8.280 nan 0.000 0.460 171 G N 1.468 110.339 108.800 0.118 0.000 2.664 171 G HA2 0.342 4.302 3.960 -0.000 0.000 0.242 171 G HA3 0.342 4.302 3.960 -0.000 0.000 0.242 171 G C 0.903 175.889 174.900 0.143 0.000 1.225 171 G CA 0.010 45.178 45.100 0.113 0.000 0.849 171 G HN 0.998 nan 8.290 nan 0.000 0.581 172 G N -0.973 107.910 108.800 0.138 0.000 2.143 172 G HA2 0.050 4.010 3.960 -0.000 0.000 0.249 172 G HA3 0.050 4.010 3.960 -0.000 0.000 0.249 172 G C 1.371 176.377 174.900 0.177 0.000 0.981 172 G CA 1.170 46.348 45.100 0.130 0.000 0.665 172 G HN 1.727 nan 8.290 nan 0.000 0.528 173 A N 0.872 123.832 122.820 0.233 0.000 1.917 173 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 173 A C 2.777 180.661 177.584 0.499 0.000 1.182 173 A CA 2.901 55.136 52.037 0.330 0.000 0.633 173 A CB -0.953 18.098 19.000 0.085 0.000 0.819 173 A HN 1.861 nan 8.150 nan 0.000 0.448 174 S N -0.451 115.501 115.700 0.419 0.000 2.440 174 S HA -0.274 4.196 4.470 -0.000 0.000 0.238 174 S C 1.787 176.475 174.600 0.147 0.000 1.010 174 S CA 1.481 59.878 58.200 0.329 0.000 0.972 174 S CB -0.587 62.795 63.200 0.304 0.000 0.774 174 S HN 0.721 nan 8.310 nan 0.000 0.501 175 Q N 0.243 120.103 119.800 0.100 0.000 2.170 175 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 175 Q C 1.981 177.931 176.000 -0.084 0.000 0.976 175 Q CA 1.413 57.200 55.803 -0.028 0.000 0.858 175 Q CB -0.334 28.348 28.738 -0.092 0.000 0.907 175 Q HN 0.743 nan 8.270 nan 0.000 0.433 176 H N 0.156 119.255 119.070 0.048 0.000 2.456 176 H HA -0.061 4.495 4.556 -0.000 0.000 0.296 176 H C 1.751 177.042 175.328 -0.062 0.000 1.079 176 H CA 0.936 56.991 56.048 0.012 0.000 1.322 176 H CB 0.159 29.961 29.762 0.066 0.000 1.388 176 H HN 0.260 nan 8.280 nan 0.000 0.538 177 L N 0.789 122.005 121.223 -0.011 0.000 2.599 177 L HA -0.004 4.335 4.340 -0.000 0.000 0.230 177 L C 0.082 176.851 176.870 -0.168 0.000 1.141 177 L CA -0.169 54.550 54.840 -0.201 0.000 0.877 177 L CB -0.158 41.614 42.059 -0.478 0.000 1.009 177 L HN -0.071 nan 8.230 nan 0.000 0.447 178 D N 1.611 121.953 120.400 -0.096 0.000 2.581 178 D HA 0.120 4.760 4.640 -0.000 0.000 0.238 178 D C 1.336 177.594 176.300 -0.071 0.000 1.145 178 D CA 1.442 55.402 54.000 -0.067 0.000 0.866 178 D CB 0.721 41.494 40.800 -0.045 0.000 1.151 178 D HN 0.339 nan 8.370 nan 0.000 0.500 179 G N 1.512 110.281 108.800 -0.051 0.000 2.179 179 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 179 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 179 G C 0.537 175.404 174.900 -0.056 0.000 0.977 179 G CA 0.285 45.363 45.100 -0.036 0.000 0.641 179 G HN 0.612 nan 8.290 nan 0.000 0.533 180 V N 1.220 121.070 119.914 -0.106 0.000 2.924 180 V HA 0.606 4.726 4.120 -0.000 0.000 0.305 180 V C 1.263 177.376 176.094 0.032 0.000 1.073 180 V CA 0.381 62.605 62.300 -0.126 0.000 1.098 180 V CB 1.059 32.723 31.823 -0.265 0.000 1.000 180 V HN 1.573 nan 8.190 nan 0.000 0.484 181 A N 5.131 128.073 122.820 0.204 0.000 2.498 181 A HA 0.189 4.509 4.320 -0.000 0.000 0.239 181 A C 0.683 178.310 177.584 0.072 0.000 1.068 181 A CA 0.129 52.280 52.037 0.190 0.000 0.766 181 A CB -0.262 18.853 19.000 0.192 0.000 1.003 181 A HN 1.008 nan 8.150 nan 0.000 0.497 182 F N 2.280 122.154 119.950 -0.127 0.000 2.154 182 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 182 F C 1.689 177.345 175.800 -0.241 0.000 1.087 182 F CA 2.074 59.984 58.000 -0.150 0.000 1.274 182 F CB -0.196 38.734 39.000 -0.117 0.000 1.009 182 F HN 0.602 nan 8.300 nan 0.000 0.485 183 I N -0.223 120.065 120.570 -0.470 0.000 2.194 183 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 183 I C 2.044 177.817 176.117 -0.573 0.000 1.093 183 I CA 1.763 62.672 61.300 -0.653 0.000 1.355 183 I CB -0.838 36.508 38.000 -1.089 0.000 1.046 183 I HN 0.071 nan 8.210 nan 0.000 0.413 184 F N 0.481 120.198 119.950 -0.388 0.000 2.234 184 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 184 F C 2.600 178.196 175.800 -0.340 0.000 1.087 184 F CA 1.333 59.151 58.000 -0.303 0.000 1.340 184 F CB -0.728 38.096 39.000 -0.295 0.000 1.031 184 F HN -0.023 nan 8.300 nan 0.000 0.500 185 R N 0.072 120.393 120.500 -0.298 0.000 2.075 185 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 185 R C 2.195 178.315 176.300 -0.300 0.000 1.126 185 R CA 1.144 57.032 56.100 -0.354 0.000 0.963 185 R CB -0.595 29.435 30.300 -0.450 0.000 0.858 185 R HN 0.304 nan 8.270 nan 0.000 0.435 186 L N -0.816 120.101 121.223 -0.510 0.000 2.017 186 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 186 L C 2.513 179.277 176.870 -0.176 0.000 1.073 186 L CA 1.591 56.199 54.840 -0.386 0.000 0.745 186 L CB -0.582 41.252 42.059 -0.375 0.000 0.894 186 L HN 0.262 nan 8.230 nan 0.000 0.432 187 H N 0.279 119.225 119.070 -0.206 0.000 2.319 187 H HA -0.181 4.375 4.556 -0.000 0.000 0.299 187 H C 2.177 177.484 175.328 -0.035 0.000 1.092 187 H CA 1.806 57.795 56.048 -0.099 0.000 1.302 187 H CB -0.092 29.619 29.762 -0.085 0.000 1.373 187 H HN 0.139 nan 8.280 nan 0.000 0.497 188 L N -0.837 120.365 121.223 -0.034 0.000 2.046 188 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 188 L C 2.524 179.393 176.870 -0.001 0.000 1.077 188 L CA 1.119 55.934 54.840 -0.041 0.000 0.747 188 L CB -0.450 41.518 42.059 -0.152 0.000 0.896 188 L HN 0.225 nan 8.230 nan 0.000 0.432 189 V N -0.194 119.684 119.914 -0.060 0.000 2.358 189 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 189 V C 2.319 178.426 176.094 0.022 0.000 1.047 189 V CA 1.417 63.668 62.300 -0.082 0.000 1.035 189 V CB -0.270 31.306 31.823 -0.412 0.000 0.658 189 V HN 0.307 nan 8.190 nan 0.000 0.452 190 L N 1.220 122.413 121.223 -0.050 0.000 2.093 190 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 190 L C 2.303 179.179 176.870 0.011 0.000 1.085 190 L CA 2.296 57.129 54.840 -0.012 0.000 0.755 190 L CB -1.306 40.722 42.059 -0.051 0.000 0.904 190 L HN 0.259 nan 8.230 nan 0.000 0.435 191 G N -0.629 108.140 108.800 -0.051 0.000 2.418 191 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 191 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 191 G C 1.540 176.561 174.900 0.201 0.000 1.158 191 G CA 1.079 46.187 45.100 0.014 0.000 0.771 191 G HN 0.411 nan 8.290 nan 0.000 0.545 192 M N 0.364 120.078 119.600 0.189 0.000 2.175 192 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 192 M C 2.735 179.146 176.300 0.185 0.000 1.063 192 M CA 1.387 56.789 55.300 0.170 0.000 1.119 192 M CB -0.395 32.245 32.600 0.067 0.000 1.377 192 M HN 0.115 nan 8.290 nan 0.000 0.415 193 T N 1.326 116.037 114.554 0.262 0.000 2.833 193 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 193 T C 1.798 176.622 174.700 0.207 0.000 1.054 193 T CA 1.038 63.314 62.100 0.294 0.000 1.135 193 T CB -0.269 68.769 68.868 0.284 0.000 0.869 193 T HN 0.317 nan 8.240 nan 0.000 0.466 194 L N -0.424 120.887 121.223 0.145 0.000 2.083 194 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 194 L C 2.154 179.051 176.870 0.045 0.000 1.083 194 L CA 1.283 56.162 54.840 0.064 0.000 0.752 194 L CB -0.489 41.550 42.059 -0.033 0.000 0.899 194 L HN 0.230 nan 8.230 nan 0.000 0.433 195 F N -0.713 119.238 119.950 0.000 0.000 2.234 195 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 195 F C 2.224 178.091 175.800 0.110 0.000 1.087 195 F CA 1.101 59.038 58.000 -0.105 0.000 1.340 195 F CB -0.277 38.491 39.000 -0.387 0.000 1.031 195 F HN -0.013 nan 8.300 nan 0.000 0.500 196 L N -0.127 121.263 121.223 0.278 0.000 2.056 196 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 196 L C 1.868 178.953 176.870 0.359 0.000 1.078 196 L CA 1.811 56.821 54.840 0.283 0.000 0.749 196 L CB -0.531 41.663 42.059 0.226 0.000 0.901 196 L HN 0.097 nan 8.230 nan 0.000 0.433 197 L N -1.745 119.673 121.223 0.325 0.000 2.418 197 L HA -0.103 4.237 4.340 -0.000 0.000 0.218 197 L C 2.283 179.310 176.870 0.261 0.000 1.125 197 L CA 0.535 55.584 54.840 0.348 0.000 0.835 197 L CB -0.566 41.642 42.059 0.248 0.000 0.953 197 L HN 0.283 nan 8.230 nan 0.000 0.454 198 F N 3.016 123.000 119.950 0.057 0.000 2.045 198 F HA -0.251 4.276 4.527 -0.000 0.000 0.297 198 F C -0.342 175.406 175.800 -0.086 0.000 1.114 198 F CA 2.220 60.225 58.000 0.009 0.000 1.207 198 F CB -1.120 37.952 39.000 0.120 0.000 0.964 198 F HN 0.080 nan 8.300 nan 0.000 0.486 199 P HA -0.168 nan 4.420 nan 0.000 0.228 199 P C 0.582 177.614 177.300 -0.447 0.000 1.151 199 P CA 1.493 64.465 63.100 -0.213 0.000 0.770 199 P CB -0.546 30.909 31.700 -0.408 0.000 0.786 200 F N 0.040 120.070 119.950 0.132 0.000 2.684 200 F HA 0.201 4.728 4.527 -0.000 0.000 0.298 200 F C 1.376 177.178 175.800 0.005 0.000 1.120 200 F CA -0.552 57.492 58.000 0.072 0.000 1.332 200 F CB 0.183 39.239 39.000 0.094 0.000 0.986 200 F HN -0.048 nan 8.300 nan 0.000 0.524 201 S N -0.189 115.510 115.700 -0.001 0.000 2.794 201 S HA 0.379 4.849 4.470 -0.000 0.000 0.299 201 S C 0.937 175.415 174.600 -0.204 0.000 1.179 201 S CA -1.034 57.121 58.200 -0.075 0.000 0.838 201 S CB 1.340 64.492 63.200 -0.079 0.000 1.206 201 S HN 0.288 nan 8.310 nan 0.000 0.523 202 R N 0.123 120.505 120.500 -0.198 0.000 2.285 202 R HA 0.167 4.507 4.340 -0.000 0.000 0.213 202 R C 1.329 177.494 176.300 -0.225 0.000 1.068 202 R CA 0.831 56.790 56.100 -0.234 0.000 1.004 202 R CB -1.008 29.156 30.300 -0.227 0.000 0.873 202 R HN 0.636 nan 8.270 nan 0.000 0.467 203 L N 1.624 122.618 121.223 -0.381 0.000 2.447 203 L HA -0.127 4.213 4.340 -0.000 0.000 0.225 203 L C 1.975 178.238 176.870 -1.011 0.000 1.148 203 L CA 0.692 55.147 54.840 -0.643 0.000 0.808 203 L CB -0.706 40.755 42.059 -0.997 0.000 0.928 203 L HN 0.283 nan 8.230 nan 0.000 0.448 204 I N -2.351 117.708 120.570 -0.852 0.000 2.700 204 I HA -0.260 3.910 4.170 -0.000 0.000 0.261 204 I C 2.572 178.473 176.117 -0.359 0.000 1.219 204 I CA 1.352 62.255 61.300 -0.661 0.000 1.463 204 I CB -1.351 35.874 38.000 -1.292 0.000 1.092 204 I HN 0.289 nan 8.210 nan 0.000 0.452 205 H N 1.641 120.481 119.070 -0.382 0.000 2.456 205 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 205 H C 1.970 177.332 175.328 0.055 0.000 1.079 205 H CA 1.756 57.737 56.048 -0.111 0.000 1.322 205 H CB -0.944 28.757 29.762 -0.101 0.000 1.388 205 H HN 0.458 nan 8.280 nan 0.000 0.538 206 I N -0.162 120.163 120.570 -0.407 0.000 2.286 206 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 206 I C 2.148 178.282 176.117 0.028 0.000 1.115 206 I CA 1.407 62.519 61.300 -0.313 0.000 1.392 206 I CB -0.537 37.280 38.000 -0.305 0.000 1.065 206 I HN 0.175 nan 8.210 nan 0.000 0.418 207 W N 0.653 122.074 121.300 0.202 0.000 2.364 207 W HA -0.160 4.500 4.660 -0.000 0.000 0.281 207 W C 2.358 179.007 176.519 0.217 0.000 1.219 207 W CA 0.675 58.181 57.345 0.267 0.000 1.220 207 W CB -0.238 29.520 29.460 0.497 0.000 1.127 207 W HN -0.043 nan 8.180 nan 0.000 0.556 208 S N -0.040 115.962 115.700 0.503 0.000 2.634 208 S HA 0.035 4.505 4.470 -0.000 0.000 0.221 208 S C 0.487 175.203 174.600 0.193 0.000 0.952 208 S CA -0.334 58.085 58.200 0.365 0.000 0.930 208 S CB -0.331 63.156 63.200 0.479 0.000 0.780 208 S HN -0.020 nan 8.310 nan 0.000 0.498 209 V N 5.585 125.572 119.914 0.121 0.000 2.621 209 V HA 0.024 4.144 4.120 -0.000 0.000 0.300 209 V C -1.821 174.310 176.094 0.063 0.000 1.031 209 V CA -1.185 61.142 62.300 0.043 0.000 1.210 209 V CB 0.393 32.198 31.823 -0.030 0.000 0.864 209 V HN 0.208 nan 8.190 nan 0.000 0.477 210 P HA 0.006 nan 4.420 nan 0.000 0.237 210 P C 1.066 178.426 177.300 0.100 0.000 1.701 210 P CA 0.621 63.764 63.100 0.072 0.000 0.955 210 P CB -0.019 31.700 31.700 0.031 0.000 1.937 211 V N 0.353 120.313 119.914 0.077 0.000 2.343 211 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 211 V C 2.399 178.540 176.094 0.079 0.000 1.051 211 V CA 2.054 64.395 62.300 0.068 0.000 1.036 211 V CB -1.785 30.063 31.823 0.041 0.000 0.654 211 V HN 0.321 nan 8.190 nan 0.000 0.451 212 E N 0.176 120.424 120.200 0.080 0.000 2.273 212 E HA -0.325 4.025 4.350 -0.000 0.000 0.198 212 E C 2.061 178.722 176.600 0.100 0.000 1.002 212 E CA 1.863 58.305 56.400 0.069 0.000 0.828 212 E CB -1.004 28.733 29.700 0.061 0.000 0.747 212 E HN 0.780 nan 8.360 nan 0.000 0.491 213 Y N 1.405 121.706 120.300 0.001 0.000 2.165 213 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 213 Y C 1.923 177.808 175.900 -0.024 0.000 1.155 213 Y CA 1.539 59.639 58.100 -0.000 0.000 1.164 213 Y CB 0.007 38.479 38.460 0.020 0.000 0.978 213 Y HN 0.035 nan 8.280 nan 0.000 0.513 214 L N -0.284 120.903 121.223 -0.060 0.000 2.263 214 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 214 L C 1.878 178.628 176.870 -0.201 0.000 1.111 214 L CA 1.904 56.647 54.840 -0.162 0.000 0.773 214 L CB -0.702 41.329 42.059 -0.047 0.000 0.906 214 L HN 0.436 nan 8.230 nan 0.000 0.439 215 T N -4.809 109.654 114.554 -0.152 0.000 3.091 215 T HA 0.127 4.477 4.350 -0.000 0.000 0.277 215 T C 0.719 175.327 174.700 -0.153 0.000 0.996 215 T CA -0.478 61.536 62.100 -0.142 0.000 0.897 215 T CB 0.226 69.047 68.868 -0.078 0.000 1.109 215 T HN 0.068 nan 8.240 nan 0.000 0.534 216 R N 1.985 122.377 120.500 -0.180 0.000 2.441 216 R HA 0.309 4.649 4.340 -0.000 0.000 0.284 216 R C -0.182 175.995 176.300 -0.206 0.000 1.070 216 R CA -0.599 55.424 56.100 -0.128 0.000 1.047 216 R CB 0.552 30.840 30.300 -0.019 0.000 1.016 216 R HN 0.097 nan 8.270 nan 0.000 0.477 217 K N 3.160 123.489 120.400 -0.118 0.000 2.319 217 K HA -0.069 4.251 4.320 -0.000 0.000 0.265 217 K C 0.947 177.524 176.600 -0.039 0.000 1.000 217 K CA 0.346 56.564 56.287 -0.114 0.000 0.943 217 K CB 0.366 32.848 32.500 -0.030 0.000 0.950 217 K HN 0.654 nan 8.250 nan 0.000 0.485 218 Y N 0.571 120.869 120.300 -0.004 0.000 2.114 218 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 218 Y C 1.085 177.010 175.900 0.042 0.000 1.143 218 Y CA 0.786 58.901 58.100 0.026 0.000 1.135 218 Y CB 0.389 38.859 38.460 0.017 0.000 0.980 218 Y HN 0.378 nan 8.280 nan 0.000 0.499 219 Q N 1.270 121.192 119.800 0.204 0.000 2.279 219 Q HA 0.330 4.670 4.340 -0.000 0.000 0.256 219 Q C -0.994 175.056 176.000 0.084 0.000 0.937 219 Q CA 0.184 56.058 55.803 0.119 0.000 0.933 219 Q CB 1.469 30.257 28.738 0.084 0.000 1.189 219 Q HN 0.338 nan 8.270 nan 0.000 0.417 220 L N 2.251 123.517 121.223 0.071 0.000 2.341 220 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 220 L C -0.439 176.452 176.870 0.035 0.000 1.005 220 L CA -1.016 53.854 54.840 0.050 0.000 0.818 220 L CB 1.868 43.957 42.059 0.051 0.000 1.259 220 L HN 0.186 nan 8.230 nan 0.000 0.418 221 V N 3.297 123.226 119.914 0.025 0.000 2.709 221 V HA 0.489 4.609 4.120 -0.000 0.000 0.308 221 V C -0.319 175.783 176.094 0.013 0.000 1.062 221 V CA -0.694 61.618 62.300 0.019 0.000 0.901 221 V CB 2.462 34.297 31.823 0.020 0.000 1.003 221 V HN 0.689 nan 8.190 nan 0.000 0.425 222 R N 2.487 122.992 120.500 0.009 0.000 2.338 222 R HA 0.758 5.098 4.340 -0.000 0.000 0.317 222 R C 0.037 176.347 176.300 0.017 0.000 0.968 222 R CA -0.372 55.729 56.100 0.002 0.000 0.849 222 R CB 1.973 32.264 30.300 -0.013 0.000 1.128 222 R HN 0.863 nan 8.270 nan 0.000 0.448 223 A N 3.164 126.002 122.820 0.029 0.000 2.327 223 A HA 0.224 4.544 4.320 -0.000 0.000 0.255 223 A C 0.121 177.749 177.584 0.073 0.000 1.099 223 A CA -0.369 51.697 52.037 0.049 0.000 0.801 223 A CB 0.320 19.357 19.000 0.061 0.000 1.062 223 A HN 0.710 nan 8.150 nan 0.000 0.496 224 R N 0.089 120.628 120.500 0.064 0.000 2.583 224 R HA 0.283 4.622 4.340 -0.000 0.000 0.274 224 R C -0.223 176.153 176.300 0.128 0.000 0.998 224 R CA 0.816 56.957 56.100 0.068 0.000 1.081 224 R CB 0.032 30.352 30.300 0.034 0.000 0.940 224 R HN 0.890 nan 8.270 nan 0.000 0.413 225 H N 0.000 119.068 119.070 -0.003 0.000 2.539 225 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 225 H CA 0.000 56.045 56.048 -0.004 0.000 1.023 225 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 225 H HN 0.000 nan 8.280 nan 0.000 0.496