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 3e1c_1_O DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.847 174.900 -0.088 0.000 0.946 1 G CA 0.000 45.037 45.100 -0.104 0.000 0.502 2 Q N -0.435 119.312 119.800 -0.088 0.000 2.495 2 Q HA 0.595 4.935 4.340 -0.000 0.000 0.283 2 Q C -0.045 175.912 176.000 -0.072 0.000 1.097 2 Q CA -0.954 54.801 55.803 -0.080 0.000 0.836 2 Q CB 1.848 30.536 28.738 -0.084 0.000 1.426 2 Q HN -0.079 nan 8.270 nan 0.000 0.459 3 K N -0.323 120.052 120.400 -0.042 0.000 2.464 3 K HA 0.161 4.481 4.320 -0.000 0.000 0.206 3 K C -0.367 176.238 176.600 0.007 0.000 1.186 3 K CA 0.136 56.464 56.287 0.069 0.000 0.990 3 K CB 0.861 33.407 32.500 0.077 0.000 1.003 3 K HN 0.515 nan 8.250 nan 0.000 0.562 4 V N 4.069 123.916 119.914 -0.112 0.000 5.713 4 V HA -0.252 3.868 4.120 -0.000 0.000 0.270 4 V C -0.033 176.067 176.094 0.009 0.000 0.711 4 V CA 0.616 62.867 62.300 -0.082 0.000 0.976 4 V CB -2.032 29.738 31.823 -0.088 0.000 1.124 4 V HN 0.359 nan 8.190 nan 0.000 0.430 5 H N 6.263 125.298 119.070 -0.060 0.000 3.125 5 H HA 0.092 4.648 4.556 -0.000 0.000 0.310 5 H C -1.199 174.234 175.328 0.176 0.000 0.980 5 H CA -0.655 55.368 56.048 -0.040 0.000 1.422 5 H CB 0.489 30.242 29.762 -0.015 0.000 1.432 5 H HN 0.429 nan 8.280 nan 0.000 0.577 6 P HA -0.060 nan 4.420 nan 0.000 0.219 6 P C -0.287 177.099 177.300 0.143 0.000 1.154 6 P CA 0.677 63.922 63.100 0.242 0.000 0.826 6 P CB 0.469 32.306 31.700 0.228 0.000 0.795 7 N N -1.234 117.554 118.700 0.146 0.000 2.347 7 N HA 0.390 5.130 4.740 -0.000 0.000 0.253 7 N C 1.432 176.949 175.510 0.012 0.000 1.274 7 N CA 0.994 54.086 53.050 0.070 0.000 0.941 7 N CB -0.262 38.277 38.487 0.087 0.000 1.200 7 N HN 0.132 nan 8.380 nan 0.000 0.514 8 G N 0.292 109.077 108.800 -0.025 0.000 3.757 8 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.215 8 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.215 8 G C 0.899 175.774 174.900 -0.041 0.000 1.411 8 G CA 0.332 45.394 45.100 -0.065 0.000 0.896 8 G HN 0.602 nan 8.290 nan 0.000 0.581 9 I N 2.819 123.378 120.570 -0.018 0.000 3.055 9 I HA -0.015 4.155 4.170 -0.000 0.000 0.277 9 I C 1.639 177.751 176.117 -0.009 0.000 1.306 9 I CA 2.056 63.363 61.300 0.011 0.000 1.426 9 I CB -0.139 37.906 38.000 0.075 0.000 1.081 9 I HN 0.547 nan 8.210 nan 0.000 0.502 10 R N -1.179 119.303 120.500 -0.031 0.000 2.579 10 R HA 0.212 4.552 4.340 -0.000 0.000 0.386 10 R C 0.551 176.795 176.300 -0.093 0.000 1.065 10 R CA -0.348 55.719 56.100 -0.055 0.000 1.143 10 R CB -0.832 29.434 30.300 -0.058 0.000 1.357 10 R HN 0.205 nan 8.270 nan 0.000 0.644 11 L N 0.229 121.390 121.223 -0.103 0.000 2.081 11 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 11 L C 1.970 178.634 176.870 -0.344 0.000 1.080 11 L CA 2.018 56.743 54.840 -0.191 0.000 0.754 11 L CB -0.169 41.821 42.059 -0.115 0.000 0.893 11 L HN 0.628 nan 8.230 nan 0.000 0.433 12 G N -0.526 108.125 108.800 -0.248 0.000 3.448 12 G HA2 0.353 4.313 3.960 -0.000 0.000 0.261 12 G HA3 0.353 4.313 3.960 -0.000 0.000 0.261 12 G C 0.444 175.241 174.900 -0.171 0.000 1.173 12 G CA -0.257 44.700 45.100 -0.239 0.000 0.835 12 G HN 0.291 nan 8.290 nan 0.000 0.534 13 I N 0.375 120.852 120.570 -0.154 0.000 2.782 13 I HA 0.197 4.367 4.170 -0.000 0.000 0.279 13 I C 0.727 176.784 176.117 -0.099 0.000 1.247 13 I CA -0.713 60.523 61.300 -0.106 0.000 1.062 13 I CB 1.421 39.374 38.000 -0.078 0.000 1.421 13 I HN -0.086 nan 8.210 nan 0.000 0.558 14 V N 1.173 121.023 119.914 -0.107 0.000 0.595 14 V HA -0.316 3.804 4.120 -0.000 0.000 0.063 14 V C 0.771 176.807 176.094 -0.095 0.000 2.679 14 V CA 1.578 63.824 62.300 -0.089 0.000 3.697 14 V CB -1.221 30.566 31.823 -0.060 0.000 1.169 14 V HN 0.713 nan 8.190 nan 0.000 1.121 15 K N 1.731 122.067 120.400 -0.107 0.000 2.360 15 K HA 0.413 4.732 4.320 -0.000 0.000 0.235 15 K C -2.270 174.245 176.600 -0.142 0.000 1.077 15 K CA -1.442 54.790 56.287 -0.092 0.000 1.035 15 K CB 1.131 33.601 32.500 -0.050 0.000 1.623 15 K HN 0.498 nan 8.250 nan 0.000 0.462 16 P HA 0.166 nan 4.420 nan 0.000 0.276 16 P C 0.145 177.441 177.300 -0.006 0.000 1.261 16 P CA -0.529 62.417 63.100 -0.256 0.000 0.800 16 P CB 0.675 32.288 31.700 -0.145 0.000 1.066 17 W N 1.156 122.438 121.300 -0.029 0.000 2.158 17 W HA 0.011 4.671 4.660 -0.000 0.000 0.339 17 W C 1.560 178.063 176.519 -0.028 0.000 1.294 17 W CA -0.741 56.586 57.345 -0.029 0.000 1.231 17 W CB -0.388 29.055 29.460 -0.028 0.000 1.143 17 W HN 0.447 nan 8.180 nan 0.000 0.571 18 N N 1.300 120.126 118.700 0.211 0.000 2.106 18 N HA -0.158 4.581 4.740 -0.000 0.000 0.188 18 N C 0.257 175.819 175.510 0.088 0.000 1.029 18 N CA 1.314 54.436 53.050 0.119 0.000 0.848 18 N CB -0.515 38.023 38.487 0.086 0.000 1.007 18 N HN 0.345 nan 8.380 nan 0.000 0.423 19 S N -3.048 112.680 115.700 0.046 0.000 2.618 19 S HA 0.616 5.086 4.470 -0.000 0.000 0.277 19 S C -0.889 173.558 174.600 -0.256 0.000 1.138 19 S CA -0.814 57.352 58.200 -0.057 0.000 0.844 19 S CB 2.239 65.445 63.200 0.010 0.000 1.127 19 S HN 0.332 nan 8.310 nan 0.000 0.474 20 T N 1.687 116.014 114.554 -0.378 0.000 3.193 20 T HA 0.645 4.995 4.350 -0.000 0.000 0.332 20 T C -2.183 172.415 174.700 -0.170 0.000 1.208 20 T CA -0.552 61.264 62.100 -0.474 0.000 1.080 20 T CB 0.750 69.104 68.868 -0.855 0.000 1.180 20 T HN 0.894 nan 8.240 nan 0.000 0.469 21 W N 3.593 124.797 121.300 -0.160 0.000 3.213 21 W HA 0.602 5.261 4.660 -0.000 0.000 0.318 21 W C -2.240 174.240 176.519 -0.065 0.000 1.248 21 W CA -1.724 55.545 57.345 -0.128 0.000 1.187 21 W CB 0.831 30.188 29.460 -0.173 0.000 1.403 21 W HN 0.656 nan 8.180 nan 0.000 0.556 22 F N 3.239 123.302 119.950 0.188 0.000 2.300 22 F HA 0.639 5.166 4.527 -0.000 0.000 0.364 22 F C -0.243 175.636 175.800 0.131 0.000 1.090 22 F CA -0.574 57.504 58.000 0.130 0.000 1.200 22 F CB 0.013 39.056 39.000 0.072 0.000 1.493 22 F HN 0.430 nan 8.300 nan 0.000 0.518 23 A N 4.591 127.245 122.820 -0.277 0.000 2.305 23 A HA 0.461 4.780 4.320 -0.000 0.000 0.322 23 A C -0.215 177.114 177.584 -0.424 0.000 1.187 23 A CA -0.719 51.131 52.037 -0.311 0.000 0.825 23 A CB 0.588 19.417 19.000 -0.286 0.000 1.164 23 A HN 0.650 nan 8.150 nan 0.000 0.498 24 N N 0.257 118.797 118.700 -0.266 0.000 2.366 24 N HA 0.193 4.933 4.740 -0.000 0.000 0.277 24 N C 1.407 176.925 175.510 0.012 0.000 1.275 24 N CA 0.320 53.286 53.050 -0.140 0.000 0.964 24 N CB 0.698 39.189 38.487 0.006 0.000 1.167 24 N HN 0.541 nan 8.380 nan 0.000 0.568 25 T N 0.532 115.108 114.554 0.038 0.000 2.721 25 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 25 T C 1.172 175.905 174.700 0.056 0.000 1.038 25 T CA 1.570 63.701 62.100 0.051 0.000 1.145 25 T CB -0.025 68.870 68.868 0.045 0.000 0.858 25 T HN 0.423 nan 8.240 nan 0.000 0.459 26 K N 0.894 121.323 120.400 0.049 0.000 2.646 26 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 26 K C 0.455 177.078 176.600 0.038 0.000 1.069 26 K CA -0.013 56.299 56.287 0.042 0.000 1.067 26 K CB 0.480 32.996 32.500 0.028 0.000 0.807 26 K HN 0.472 nan 8.250 nan 0.000 0.482 27 E N -1.491 118.738 120.200 0.048 0.000 2.846 27 E HA 0.065 4.415 4.350 -0.000 0.000 0.211 27 E C 0.510 177.109 176.600 -0.002 0.000 0.975 27 E CA -0.385 56.021 56.400 0.010 0.000 1.211 27 E CB -0.297 29.387 29.700 -0.027 0.000 1.052 27 E HN 0.100 nan 8.360 nan 0.000 0.487 28 F N 1.791 121.722 119.950 -0.031 0.000 2.149 28 F HA 0.130 4.657 4.527 -0.000 0.000 0.294 28 F C 2.406 178.215 175.800 0.014 0.000 1.095 28 F CA 1.331 59.349 58.000 0.031 0.000 1.276 28 F CB 0.123 39.174 39.000 0.085 0.000 1.023 28 F HN 0.232 nan 8.300 nan 0.000 0.480 29 A N 0.620 123.617 122.820 0.296 0.000 1.883 29 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 29 A C 1.995 179.651 177.584 0.121 0.000 1.186 29 A CA 2.102 54.267 52.037 0.213 0.000 0.624 29 A CB -1.176 17.890 19.000 0.110 0.000 0.822 29 A HN 0.596 nan 8.150 nan 0.000 0.444 30 D N -0.331 120.088 120.400 0.031 0.000 2.117 30 D HA -0.183 4.456 4.640 -0.000 0.000 0.198 30 D C 1.473 177.707 176.300 -0.109 0.000 0.982 30 D CA 1.349 55.330 54.000 -0.032 0.000 0.828 30 D CB -0.932 39.834 40.800 -0.057 0.000 0.967 30 D HN 0.419 nan 8.370 nan 0.000 0.464 31 N N 0.463 119.010 118.700 -0.255 0.000 2.021 31 N HA -0.162 4.578 4.740 -0.000 0.000 0.198 31 N C 2.044 177.371 175.510 -0.304 0.000 1.041 31 N CA 1.093 53.785 53.050 -0.598 0.000 0.862 31 N CB -0.445 37.301 38.487 -1.234 0.000 1.048 31 N HN 0.187 nan 8.380 nan 0.000 0.427 32 L N 1.932 123.196 121.223 0.069 0.000 2.017 32 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 32 L C 1.922 178.919 176.870 0.212 0.000 1.073 32 L CA 1.813 56.868 54.840 0.357 0.000 0.745 32 L CB -0.954 41.430 42.059 0.542 0.000 0.894 32 L HN 0.077 nan 8.230 nan 0.000 0.432 33 D N -1.275 119.202 120.400 0.128 0.000 2.149 33 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 33 D C 2.273 178.634 176.300 0.101 0.000 0.990 33 D CA 1.405 55.467 54.000 0.104 0.000 0.839 33 D CB 0.009 40.844 40.800 0.059 0.000 0.948 33 D HN 0.560 nan 8.370 nan 0.000 0.460 34 S N -0.887 114.834 115.700 0.035 0.000 2.406 34 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 34 S C 1.761 176.396 174.600 0.058 0.000 1.020 34 S CA 1.087 59.289 58.200 0.003 0.000 0.965 34 S CB -0.327 62.818 63.200 -0.092 0.000 0.798 34 S HN 0.161 nan 8.310 nan 0.000 0.488 35 D N 0.123 120.605 120.400 0.137 0.000 2.264 35 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 35 D C 1.243 177.700 176.300 0.262 0.000 0.966 35 D CA 0.588 54.727 54.000 0.231 0.000 0.864 35 D CB -0.207 40.840 40.800 0.411 0.000 0.933 35 D HN 0.427 nan 8.370 nan 0.000 0.499 36 F N 0.680 120.686 119.950 0.095 0.000 2.387 36 F HA 0.190 4.717 4.527 -0.000 0.000 0.294 36 F C 1.888 177.728 175.800 0.066 0.000 1.093 36 F CA 0.685 58.732 58.000 0.078 0.000 1.420 36 F CB 0.215 39.260 39.000 0.074 0.000 1.086 36 F HN -0.203 nan 8.300 nan 0.000 0.531 37 K N -0.012 120.464 120.400 0.127 0.000 2.001 37 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 37 K C 2.112 178.717 176.600 0.009 0.000 1.048 37 K CA 1.862 58.179 56.287 0.050 0.000 0.932 37 K CB -0.757 31.782 32.500 0.066 0.000 0.715 37 K HN 0.279 nan 8.250 nan 0.000 0.437 38 V N 0.236 120.157 119.914 0.012 0.000 2.392 38 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 38 V C 2.311 178.418 176.094 0.023 0.000 1.059 38 V CA 1.905 64.217 62.300 0.021 0.000 1.051 38 V CB -0.724 31.101 31.823 0.004 0.000 0.658 38 V HN 0.265 nan 8.190 nan 0.000 0.455 39 R N -0.514 119.962 120.500 -0.041 0.000 2.115 39 R HA -0.147 4.193 4.340 -0.000 0.000 0.226 39 R C 2.539 178.734 176.300 -0.175 0.000 1.100 39 R CA 1.489 57.530 56.100 -0.098 0.000 0.980 39 R CB -0.399 29.821 30.300 -0.133 0.000 0.875 39 R HN 0.635 nan 8.270 nan 0.000 0.445 40 Q N 0.109 119.752 119.800 -0.261 0.000 2.016 40 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 40 Q C 1.709 177.670 176.000 -0.066 0.000 0.978 40 Q CA 1.831 57.498 55.803 -0.227 0.000 0.833 40 Q CB -0.573 28.027 28.738 -0.230 0.000 0.895 40 Q HN 0.496 nan 8.270 nan 0.000 0.427 41 Y N 0.873 121.111 120.300 -0.103 0.000 2.049 41 Y HA -0.282 4.268 4.550 -0.000 0.000 0.277 41 Y C 2.332 178.196 175.900 -0.059 0.000 1.143 41 Y CA 2.065 60.127 58.100 -0.064 0.000 1.115 41 Y CB -0.450 37.980 38.460 -0.051 0.000 0.975 41 Y HN 0.080 nan 8.280 nan 0.000 0.487 42 L N -0.671 120.539 121.223 -0.022 0.000 1.963 42 L HA -0.348 3.992 4.340 -0.000 0.000 0.220 42 L C 2.583 179.363 176.870 -0.151 0.000 1.076 42 L CA 2.308 57.094 54.840 -0.089 0.000 0.772 42 L CB -1.356 40.711 42.059 0.013 0.000 0.892 42 L HN 0.227 nan 8.230 nan 0.000 0.435 43 T N -0.623 113.862 114.554 -0.114 0.000 2.996 43 T HA -0.170 4.180 4.350 -0.000 0.000 0.271 43 T C 1.673 176.301 174.700 -0.120 0.000 1.126 43 T CA 1.495 63.532 62.100 -0.103 0.000 1.103 43 T CB -0.153 68.664 68.868 -0.085 0.000 0.870 43 T HN 0.441 nan 8.240 nan 0.000 0.528 44 K N -0.419 119.879 120.400 -0.170 0.000 2.323 44 K HA 0.164 4.484 4.320 -0.000 0.000 0.197 44 K C 1.873 178.335 176.600 -0.230 0.000 1.043 44 K CA 0.527 56.707 56.287 -0.177 0.000 0.997 44 K CB 0.180 32.587 32.500 -0.154 0.000 0.807 44 K HN 0.086 nan 8.250 nan 0.000 0.497 45 E N 0.611 120.609 120.200 -0.336 0.000 2.299 45 E HA -0.005 4.344 4.350 -0.000 0.000 0.193 45 E C 1.275 177.775 176.600 -0.167 0.000 0.998 45 E CA 0.609 56.824 56.400 -0.307 0.000 0.851 45 E CB 0.233 29.644 29.700 -0.482 0.000 0.795 45 E HN 0.252 nan 8.360 nan 0.000 0.492 46 L N -0.166 120.974 121.223 -0.139 0.000 2.616 46 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 46 L C 1.958 178.789 176.870 -0.064 0.000 1.110 46 L CA 0.309 55.100 54.840 -0.082 0.000 0.884 46 L CB -0.434 41.588 42.059 -0.061 0.000 1.115 46 L HN -0.069 nan 8.230 nan 0.000 0.481 47 A N 1.033 123.808 122.820 -0.074 0.000 1.958 47 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 47 A C 2.222 179.782 177.584 -0.040 0.000 1.178 47 A CA 2.079 54.084 52.037 -0.054 0.000 0.642 47 A CB -0.561 18.402 19.000 -0.060 0.000 0.816 47 A HN 0.585 nan 8.150 nan 0.000 0.453 48 K N -0.953 119.422 120.400 -0.042 0.000 2.444 48 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 48 K C 0.950 177.537 176.600 -0.022 0.000 1.045 48 K CA 1.534 57.803 56.287 -0.030 0.000 0.934 48 K CB -0.327 32.154 32.500 -0.031 0.000 0.756 48 K HN 0.512 nan 8.250 nan 0.000 0.477 49 A N 0.466 123.273 122.820 -0.022 0.000 2.665 49 A HA 0.260 4.579 4.320 -0.000 0.000 0.268 49 A C 0.142 177.720 177.584 -0.010 0.000 1.044 49 A CA 0.233 52.262 52.037 -0.014 0.000 0.993 49 A CB 0.527 19.519 19.000 -0.013 0.000 1.229 49 A HN 0.314 nan 8.150 nan 0.000 0.576 50 S N -1.704 113.987 115.700 -0.016 0.000 3.538 50 S HA -0.166 4.303 4.470 -0.000 0.000 0.640 50 S C -0.253 174.343 174.600 -0.007 0.000 2.388 50 S CA 0.870 59.062 58.200 -0.014 0.000 2.560 50 S CB -0.807 62.386 63.200 -0.011 0.000 0.328 50 S HN 1.901 nan 8.310 nan 0.000 1.791 51 V N 2.378 122.291 119.914 -0.002 0.000 2.501 51 V HA 0.605 4.725 4.120 -0.000 0.000 0.277 51 V C 0.899 177.005 176.094 0.019 0.000 1.004 51 V CA 0.692 63.002 62.300 0.017 0.000 0.862 51 V CB 0.864 32.695 31.823 0.012 0.000 1.035 51 V HN 1.220 nan 8.190 nan 0.000 0.448 52 S N 6.200 121.918 115.700 0.030 0.000 2.365 52 S HA 0.005 4.475 4.470 -0.000 0.000 0.225 52 S C 0.941 175.541 174.600 0.000 0.000 1.039 52 S CA 1.570 59.779 58.200 0.014 0.000 1.033 52 S CB -0.014 63.199 63.200 0.022 0.000 0.887 52 S HN 0.787 nan 8.310 nan 0.000 0.447 53 R N 0.121 120.629 120.500 0.012 0.000 2.483 53 R HA 0.466 4.805 4.340 -0.000 0.000 0.303 53 R C -1.479 174.853 176.300 0.052 0.000 0.987 53 R CA -0.508 55.588 56.100 -0.007 0.000 0.881 53 R CB 1.490 31.709 30.300 -0.135 0.000 1.177 53 R HN 0.219 nan 8.270 nan 0.000 0.451 54 I N 3.933 124.528 120.570 0.042 0.000 2.317 54 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 54 I C -0.950 175.200 176.117 0.054 0.000 1.119 54 I CA -0.670 60.660 61.300 0.049 0.000 1.228 54 I CB 0.913 38.928 38.000 0.025 0.000 1.476 54 I HN 0.312 nan 8.210 nan 0.000 0.514 55 V N 8.210 128.165 119.914 0.069 0.000 2.385 55 V HA 0.293 4.413 4.120 -0.000 0.000 0.269 55 V C 0.133 176.254 176.094 0.044 0.000 1.043 55 V CA -0.362 61.971 62.300 0.056 0.000 0.906 55 V CB 1.003 32.868 31.823 0.069 0.000 0.995 55 V HN 0.381 nan 8.190 nan 0.000 0.467 56 I N 5.486 126.084 120.570 0.047 0.000 2.307 56 I HA 0.312 4.481 4.170 -0.000 0.000 0.287 56 I C 0.557 176.710 176.117 0.060 0.000 1.054 56 I CA 0.269 61.613 61.300 0.073 0.000 1.218 56 I CB 0.607 38.689 38.000 0.137 0.000 1.398 56 I HN 0.590 nan 8.210 nan 0.000 0.475 57 E N 5.970 126.168 120.200 -0.004 0.000 2.283 57 E HA 0.560 4.910 4.350 -0.000 0.000 0.267 57 E C -0.216 176.387 176.600 0.004 0.000 1.045 57 E CA -0.812 55.575 56.400 -0.022 0.000 0.884 57 E CB 1.278 30.928 29.700 -0.083 0.000 1.106 57 E HN 0.358 nan 8.360 nan 0.000 0.408 58 R N 2.213 122.721 120.500 0.014 0.000 2.653 58 R HA 0.180 4.520 4.340 -0.000 0.000 0.269 58 R C -2.188 174.105 176.300 -0.012 0.000 1.603 58 R CA -1.298 54.780 56.100 -0.036 0.000 1.671 58 R CB 0.793 31.006 30.300 -0.144 0.000 1.300 58 R HN 0.305 nan 8.270 nan 0.000 0.668 59 P HA -0.196 nan 4.420 nan 0.000 0.217 59 P C 0.375 177.680 177.300 0.009 0.000 1.151 59 P CA 1.367 64.467 63.100 0.001 0.000 0.849 59 P CB 0.372 32.069 31.700 -0.006 0.000 0.787 60 A N -1.737 121.079 122.820 -0.006 0.000 3.308 60 A HA 0.395 4.715 4.320 -0.000 0.000 0.275 60 A C 0.941 178.506 177.584 -0.032 0.000 0.950 60 A CA -0.083 51.951 52.037 -0.005 0.000 0.987 60 A CB -0.455 18.542 19.000 -0.006 0.000 1.146 60 A HN 0.035 nan 8.150 nan 0.000 0.488 61 K N -0.000 120.366 120.400 -0.057 0.000 3.536 61 K HA -0.266 4.054 4.320 -0.000 0.000 0.286 61 K C 0.706 177.222 176.600 -0.140 0.000 0.958 61 K CA 1.928 58.135 56.287 -0.132 0.000 1.166 61 K CB -1.922 30.494 32.500 -0.140 0.000 1.492 61 K HN 1.155 nan 8.250 nan 0.000 0.428 62 S N 0.720 116.365 115.700 -0.091 0.000 2.552 62 S HA 0.299 4.769 4.470 -0.000 0.000 0.289 62 S C 0.370 174.924 174.600 -0.077 0.000 1.304 62 S CA -0.196 57.956 58.200 -0.079 0.000 1.063 62 S CB 0.574 63.741 63.200 -0.055 0.000 0.848 62 S HN 0.299 nan 8.310 nan 0.000 0.499 63 I N 2.445 122.969 120.570 -0.076 0.000 2.328 63 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 63 I C 0.787 176.879 176.117 -0.042 0.000 1.012 63 I CA -0.393 60.863 61.300 -0.074 0.000 1.195 63 I CB 1.029 38.976 38.000 -0.089 0.000 1.350 63 I HN 0.647 nan 8.210 nan 0.000 0.464 64 R N 6.751 127.233 120.500 -0.031 0.000 3.710 64 R HA 0.219 4.559 4.340 -0.000 0.000 0.201 64 R C -0.598 175.701 176.300 -0.002 0.000 1.641 64 R CA -0.412 55.679 56.100 -0.015 0.000 1.390 64 R CB -0.102 30.190 30.300 -0.013 0.000 1.341 64 R HN 0.600 nan 8.270 nan 0.000 0.728 65 V N 1.355 121.272 119.914 0.004 0.000 2.403 65 V HA 0.145 4.265 4.120 -0.000 0.000 0.265 65 V C 0.128 176.243 176.094 0.036 0.000 1.034 65 V CA -0.322 61.991 62.300 0.022 0.000 1.036 65 V CB 0.850 32.686 31.823 0.022 0.000 1.032 65 V HN 0.353 nan 8.190 nan 0.000 0.478 66 T N 7.600 122.190 114.554 0.061 0.000 2.801 66 T HA 0.571 4.921 4.350 -0.000 0.000 0.306 66 T C 0.185 174.979 174.700 0.158 0.000 1.020 66 T CA -0.128 62.030 62.100 0.097 0.000 0.948 66 T CB 0.503 69.456 68.868 0.142 0.000 0.962 66 T HN 0.780 nan 8.240 nan 0.000 0.465 67 I N 0.767 121.395 120.570 0.097 0.000 2.313 67 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 67 I C 0.136 176.311 176.117 0.097 0.000 1.091 67 I CA -0.799 60.562 61.300 0.101 0.000 1.216 67 I CB 0.099 38.124 38.000 0.041 0.000 1.434 67 I HN 0.543 nan 8.210 nan 0.000 0.487 68 H N 4.767 123.845 119.070 0.013 0.000 3.291 68 H HA 0.132 4.688 4.556 -0.000 0.000 0.256 68 H C 0.071 175.401 175.328 0.003 0.000 1.315 68 H CA 0.103 56.158 56.048 0.012 0.000 1.521 68 H CB 0.638 30.411 29.762 0.019 0.000 1.621 68 H HN 0.629 nan 8.280 nan 0.000 0.498 69 T N 1.082 115.675 114.554 0.064 0.000 2.888 69 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 69 T C 1.105 175.816 174.700 0.018 0.000 1.017 69 T CA -0.281 61.838 62.100 0.031 0.000 1.022 69 T CB 1.251 70.123 68.868 0.006 0.000 1.013 69 T HN 0.607 nan 8.240 nan 0.000 0.465 70 A N 4.113 126.941 122.820 0.014 0.000 2.119 70 A HA 0.195 4.515 4.320 -0.000 0.000 0.216 70 A C 1.051 178.635 177.584 -0.001 0.000 1.152 70 A CA 0.646 52.688 52.037 0.009 0.000 0.708 70 A CB 0.063 19.068 19.000 0.009 0.000 0.805 70 A HN 0.590 nan 8.150 nan 0.000 0.460 71 R N -0.225 120.271 120.500 -0.006 0.000 2.564 71 R HA 0.228 4.567 4.340 -0.000 0.000 0.282 71 R C -2.426 173.865 176.300 -0.015 0.000 1.573 71 R CA -2.003 54.090 56.100 -0.010 0.000 1.588 71 R CB 0.386 30.680 30.300 -0.010 0.000 1.154 71 R HN 0.248 nan 8.270 nan 0.000 0.606 72 P HA -0.131 nan 4.420 nan 0.000 0.221 72 P C 1.250 178.539 177.300 -0.019 0.000 1.145 72 P CA 1.107 64.193 63.100 -0.023 0.000 0.795 72 P CB 0.339 32.018 31.700 -0.035 0.000 0.775 73 G N 0.209 108.999 108.800 -0.016 0.000 2.422 73 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 73 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 73 G C 1.498 176.391 174.900 -0.013 0.000 1.140 73 G CA 0.114 45.206 45.100 -0.014 0.000 0.775 73 G HN 0.329 nan 8.290 nan 0.000 0.545 74 I N -0.042 120.520 120.570 -0.014 0.000 3.428 74 I HA 0.170 4.340 4.170 -0.000 0.000 0.286 74 I C 1.915 178.022 176.117 -0.017 0.000 1.287 74 I CA 0.189 61.480 61.300 -0.015 0.000 1.396 74 I CB 0.501 38.491 38.000 -0.016 0.000 1.062 74 I HN 0.090 nan 8.210 nan 0.000 0.471 75 V N 0.278 120.182 119.914 -0.016 0.000 3.612 75 V HA 0.048 4.168 4.120 -0.000 0.000 0.268 75 V C 1.844 177.933 176.094 -0.009 0.000 1.365 75 V CA 0.260 62.550 62.300 -0.015 0.000 1.044 75 V CB 0.287 32.097 31.823 -0.021 0.000 0.820 75 V HN 0.185 nan 8.190 nan 0.000 0.444 76 I N 1.536 122.099 120.570 -0.010 0.000 2.567 76 I HA 0.127 4.297 4.170 -0.000 0.000 0.257 76 I C 1.782 177.895 176.117 -0.006 0.000 1.184 76 I CA 1.530 62.826 61.300 -0.008 0.000 1.451 76 I CB -2.211 35.783 38.000 -0.011 0.000 1.089 76 I HN 0.450 nan 8.210 nan 0.000 0.441 77 G N 2.765 111.561 108.800 -0.008 0.000 2.564 77 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.273 77 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.273 77 G C 0.793 175.690 174.900 -0.006 0.000 1.242 77 G CA 0.464 45.560 45.100 -0.007 0.000 0.951 77 G HN 0.507 nan 8.290 nan 0.000 0.564 78 K N 0.505 120.902 120.400 -0.004 0.000 2.611 78 K HA 0.270 4.590 4.320 -0.000 0.000 0.193 78 K C 0.317 176.915 176.600 -0.004 0.000 1.026 78 K CA 1.084 57.368 56.287 -0.004 0.000 1.063 78 K CB 0.050 32.548 32.500 -0.003 0.000 0.839 78 K HN 0.520 nan 8.250 nan 0.000 0.505 79 K N -0.642 119.756 120.400 -0.004 0.000 2.686 79 K HA -0.066 4.254 4.320 -0.000 0.000 0.347 79 K C 0.120 176.718 176.600 -0.003 0.000 1.181 79 K CA 0.506 56.790 56.287 -0.004 0.000 0.689 79 K CB -1.479 31.018 32.500 -0.004 0.000 1.885 79 K HN 0.643 nan 8.250 nan 0.000 0.490 80 G N 0.334 109.133 108.800 -0.002 0.000 2.168 80 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.197 80 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.197 80 G C 0.702 175.603 174.900 0.002 0.000 0.997 80 G CA 0.342 45.442 45.100 -0.001 0.000 0.658 80 G HN 0.413 nan 8.290 nan 0.000 0.513 81 E N 0.187 120.389 120.200 0.003 0.000 2.204 81 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 81 E C 1.658 178.265 176.600 0.012 0.000 0.989 81 E CA 0.921 57.325 56.400 0.006 0.000 0.824 81 E CB 0.005 29.707 29.700 0.004 0.000 0.756 81 E HN 0.502 nan 8.360 nan 0.000 0.477 82 D N 0.363 120.770 120.400 0.012 0.000 2.120 82 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 82 D C 2.167 178.485 176.300 0.030 0.000 0.972 82 D CA 0.780 54.793 54.000 0.022 0.000 0.837 82 D CB 0.047 40.855 40.800 0.013 0.000 0.989 82 D HN 0.003 nan 8.370 nan 0.000 0.469 83 V N 1.969 121.894 119.914 0.018 0.000 2.311 83 V HA -0.268 3.852 4.120 -0.000 0.000 0.256 83 V C 2.465 178.569 176.094 0.018 0.000 1.077 83 V CA 1.742 64.052 62.300 0.017 0.000 1.067 83 V CB -0.496 31.330 31.823 0.006 0.000 0.659 83 V HN 0.209 nan 8.190 nan 0.000 0.451 84 E N 0.219 120.428 120.200 0.014 0.000 2.051 84 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 84 E C 2.365 178.971 176.600 0.010 0.000 0.991 84 E CA 1.659 58.063 56.400 0.007 0.000 0.799 84 E CB -0.146 29.555 29.700 0.003 0.000 0.748 84 E HN 0.638 nan 8.360 nan 0.000 0.449 85 K N 0.370 120.787 120.400 0.027 0.000 2.032 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 85 K C 2.252 178.893 176.600 0.068 0.000 1.048 85 K CA 0.859 57.173 56.287 0.045 0.000 0.927 85 K CB -0.092 32.458 32.500 0.083 0.000 0.712 85 K HN 0.105 nan 8.250 nan 0.000 0.441 86 L N 0.943 122.231 121.223 0.109 0.000 2.191 86 L HA -0.154 4.185 4.340 -0.000 0.000 0.212 86 L C 2.426 179.339 176.870 0.072 0.000 1.103 86 L CA 1.586 56.515 54.840 0.149 0.000 0.769 86 L CB -0.679 41.443 42.059 0.106 0.000 0.908 86 L HN 0.343 nan 8.230 nan 0.000 0.438 87 R N -0.586 119.927 120.500 0.022 0.000 2.317 87 R HA -0.029 4.311 4.340 -0.000 0.000 0.208 87 R C 1.844 178.121 176.300 -0.040 0.000 0.914 87 R CA 0.335 56.429 56.100 -0.009 0.000 1.060 87 R CB 0.347 30.642 30.300 -0.008 0.000 1.015 87 R HN 0.179 nan 8.270 nan 0.000 0.498 88 K N -0.986 119.379 120.400 -0.058 0.000 2.286 88 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 88 K C 1.639 178.144 176.600 -0.158 0.000 1.078 88 K CA 0.448 56.683 56.287 -0.086 0.000 0.957 88 K CB 0.499 32.956 32.500 -0.071 0.000 1.018 88 K HN -0.091 nan 8.250 nan 0.000 0.484 89 V N 1.852 121.610 119.914 -0.260 0.000 2.427 89 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 89 V C 2.214 178.074 176.094 -0.389 0.000 1.051 89 V CA 1.831 63.851 62.300 -0.466 0.000 1.048 89 V CB -0.240 30.960 31.823 -1.038 0.000 0.666 89 V HN 0.266 nan 8.190 nan 0.000 0.456 90 V N -1.424 118.325 119.914 -0.274 0.000 3.217 90 V HA 0.118 4.238 4.120 -0.000 0.000 0.264 90 V C 2.110 178.136 176.094 -0.113 0.000 1.135 90 V CA 1.627 63.839 62.300 -0.147 0.000 1.142 90 V CB -0.623 31.167 31.823 -0.055 0.000 0.754 90 V HN 0.352 nan 8.190 nan 0.000 0.484 91 A N -0.283 122.469 122.820 -0.113 0.000 2.095 91 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 91 A C 2.045 179.573 177.584 -0.093 0.000 1.162 91 A CA 0.867 52.849 52.037 -0.093 0.000 0.753 91 A CB -0.463 18.491 19.000 -0.077 0.000 0.840 91 A HN 0.544 nan 8.150 nan 0.000 0.468 92 D N 0.165 120.499 120.400 -0.109 0.000 2.104 92 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 92 D C 1.777 178.026 176.300 -0.086 0.000 0.994 92 D CA 1.755 55.696 54.000 -0.099 0.000 0.830 92 D CB 0.010 40.738 40.800 -0.119 0.000 0.959 92 D HN 0.361 nan 8.370 nan 0.000 0.452 93 I N 1.179 121.693 120.570 -0.093 0.000 2.202 93 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 93 I C 2.124 178.198 176.117 -0.072 0.000 1.091 93 I CA 1.656 62.914 61.300 -0.071 0.000 1.368 93 I CB -0.484 37.478 38.000 -0.063 0.000 1.058 93 I HN -0.031 nan 8.210 nan 0.000 0.410 94 A N -0.090 122.678 122.820 -0.087 0.000 2.168 94 A HA 0.263 4.583 4.320 -0.000 0.000 0.215 94 A C 2.117 179.645 177.584 -0.094 0.000 1.152 94 A CA 0.853 52.828 52.037 -0.103 0.000 0.716 94 A CB -1.360 17.567 19.000 -0.121 0.000 0.794 94 A HN 0.945 nan 8.150 nan 0.000 0.465 95 G N -1.444 107.310 108.800 -0.077 0.000 2.196 95 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.268 95 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.268 95 G C 0.477 175.338 174.900 -0.064 0.000 0.975 95 G CA 1.178 46.239 45.100 -0.066 0.000 0.648 95 G HN 1.757 nan 8.290 nan 0.000 0.538 96 V N -2.877 116.992 119.914 -0.075 0.000 2.960 96 V HA 0.913 5.033 4.120 -0.000 0.000 0.315 96 V C -1.620 174.435 176.094 -0.066 0.000 1.087 96 V CA -2.208 60.050 62.300 -0.069 0.000 0.982 96 V CB 1.953 33.728 31.823 -0.079 0.000 1.039 96 V HN 0.125 nan 8.190 nan 0.000 0.437 97 P HA 0.389 nan 4.420 nan 0.000 0.272 97 P C -0.614 176.656 177.300 -0.050 0.000 1.254 97 P CA -0.067 63.004 63.100 -0.049 0.000 0.795 97 P CB 0.921 32.598 31.700 -0.038 0.000 1.022 98 A N 0.837 123.632 122.820 -0.042 0.000 2.569 98 A HA 0.283 4.603 4.320 -0.000 0.000 0.282 98 A C -0.319 177.251 177.584 -0.023 0.000 1.165 98 A CA -0.514 51.501 52.037 -0.037 0.000 0.747 98 A CB 0.445 19.421 19.000 -0.039 0.000 1.215 98 A HN 0.329 nan 8.150 nan 0.000 0.431 99 Q N 1.266 121.053 119.800 -0.022 0.000 2.871 99 Q HA 0.058 4.398 4.340 -0.000 0.000 0.218 99 Q C 0.108 176.104 176.000 -0.007 0.000 1.204 99 Q CA 0.126 55.921 55.803 -0.014 0.000 0.922 99 Q CB -0.958 27.771 28.738 -0.014 0.000 1.751 99 Q HN 0.682 nan 8.270 nan 0.000 0.476 100 I N 1.700 122.267 120.570 -0.004 0.000 2.792 100 I HA -0.122 4.048 4.170 -0.000 0.000 0.284 100 I C -0.696 175.420 176.117 -0.002 0.000 1.166 100 I CA 0.315 61.617 61.300 0.002 0.000 1.375 100 I CB -0.126 37.879 38.000 0.007 0.000 1.421 100 I HN 0.270 nan 8.210 nan 0.000 0.544 101 N N 7.637 126.337 118.700 -0.000 0.000 2.424 101 N HA 0.388 5.128 4.740 -0.000 0.000 0.271 101 N C -0.451 175.042 175.510 -0.029 0.000 0.985 101 N CA -0.493 52.551 53.050 -0.011 0.000 0.921 101 N CB 1.296 39.781 38.487 -0.003 0.000 1.149 101 N HN 0.559 nan 8.380 nan 0.000 0.492 102 I N -0.062 120.479 120.570 -0.048 0.000 2.713 102 I HA 0.838 5.008 4.170 -0.000 0.000 0.300 102 I C 0.218 176.243 176.117 -0.154 0.000 1.009 102 I CA -0.550 60.706 61.300 -0.073 0.000 1.305 102 I CB 1.213 39.181 38.000 -0.054 0.000 1.430 102 I HN 0.435 nan 8.210 nan 0.000 0.546 103 A N 3.033 125.719 122.820 -0.222 0.000 2.588 103 A HA 0.623 4.943 4.320 -0.000 0.000 0.290 103 A C -1.024 176.459 177.584 -0.168 0.000 1.136 103 A CA -0.745 51.115 52.037 -0.294 0.000 0.681 103 A CB 0.844 19.400 19.000 -0.740 0.000 1.282 103 A HN 0.851 nan 8.150 nan 0.000 0.421 104 E N -0.262 119.870 120.200 -0.113 0.000 2.349 104 E HA 0.479 4.828 4.350 -0.000 0.000 0.265 104 E C -1.048 175.561 176.600 0.016 0.000 1.064 104 E CA -0.439 55.939 56.400 -0.035 0.000 0.886 104 E CB 1.131 30.819 29.700 -0.019 0.000 1.036 104 E HN 0.332 nan 8.360 nan 0.000 0.413 105 V N 5.329 125.268 119.914 0.042 0.000 2.222 105 V HA 0.095 4.214 4.120 -0.000 0.000 0.253 105 V C -0.355 175.765 176.094 0.042 0.000 1.210 105 V CA -0.428 61.913 62.300 0.068 0.000 1.079 105 V CB -0.532 31.325 31.823 0.056 0.000 1.265 105 V HN 0.609 nan 8.190 nan 0.000 0.494 106 R N 4.504 125.032 120.500 0.048 0.000 3.588 106 R HA -0.043 4.297 4.340 -0.000 0.000 0.321 106 R C 0.119 176.434 176.300 0.025 0.000 0.664 106 R CA 0.381 56.501 56.100 0.033 0.000 1.038 106 R CB -0.901 29.422 30.300 0.039 0.000 0.907 106 R HN 0.542 nan 8.270 nan 0.000 0.358 107 K N 1.890 122.300 120.400 0.016 0.000 5.829 107 K HA -0.116 4.204 4.320 -0.000 0.000 0.459 107 K C -1.970 174.636 176.600 0.010 0.000 1.139 107 K CA 0.430 56.723 56.287 0.010 0.000 1.349 107 K CB -0.348 32.156 32.500 0.007 0.000 1.801 107 K HN 0.457 nan 8.250 nan 0.000 0.385 108 P HA -0.179 nan 4.420 nan 0.000 0.223 108 P C 0.827 178.131 177.300 0.006 0.000 1.144 108 P CA 1.147 64.251 63.100 0.008 0.000 0.783 108 P CB 0.287 31.991 31.700 0.007 0.000 0.771 109 E N 0.080 120.283 120.200 0.006 0.000 2.065 109 E HA -0.196 4.154 4.350 -0.000 0.000 0.201 109 E C 1.596 178.199 176.600 0.004 0.000 1.016 109 E CA 1.415 57.818 56.400 0.005 0.000 0.818 109 E CB -1.340 28.362 29.700 0.004 0.000 0.749 109 E HN 0.324 nan 8.360 nan 0.000 0.453 110 L N -0.693 120.532 121.223 0.002 0.000 2.591 110 L HA 0.285 4.625 4.340 -0.000 0.000 0.228 110 L C 0.247 177.116 176.870 -0.002 0.000 1.133 110 L CA 0.102 54.941 54.840 -0.002 0.000 0.880 110 L CB -0.626 41.429 42.059 -0.006 0.000 1.033 110 L HN -0.205 nan 8.230 nan 0.000 0.450 111 D N 0.616 121.016 120.400 0.001 0.000 2.382 111 D HA 0.345 4.985 4.640 -0.000 0.000 0.240 111 D C 1.442 177.737 176.300 -0.007 0.000 1.146 111 D CA 0.743 54.742 54.000 -0.001 0.000 0.897 111 D CB 1.524 42.326 40.800 0.003 0.000 1.197 111 D HN 0.196 nan 8.370 nan 0.000 0.432 112 A N 2.641 125.454 122.820 -0.011 0.000 2.225 112 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 112 A C 1.621 179.186 177.584 -0.032 0.000 1.164 112 A CA 1.649 53.675 52.037 -0.017 0.000 0.710 112 A CB -0.286 18.703 19.000 -0.018 0.000 0.780 112 A HN 0.473 nan 8.150 nan 0.000 0.473 113 K N -2.009 118.373 120.400 -0.030 0.000 2.889 113 K HA 0.262 4.582 4.320 -0.000 0.000 0.209 113 K C 1.200 177.779 176.600 -0.035 0.000 1.651 113 K CA 0.033 56.294 56.287 -0.044 0.000 1.170 113 K CB -0.628 31.851 32.500 -0.035 0.000 1.981 113 K HN 0.043 nan 8.250 nan 0.000 0.522 114 L N 2.217 123.429 121.223 -0.018 0.000 2.450 114 L HA -0.116 4.224 4.340 -0.000 0.000 0.225 114 L C 2.146 179.011 176.870 -0.008 0.000 1.145 114 L CA 1.335 56.169 54.840 -0.011 0.000 0.801 114 L CB -0.909 41.150 42.059 -0.001 0.000 0.924 114 L HN 0.226 nan 8.230 nan 0.000 0.447 115 V N 0.635 120.543 119.914 -0.009 0.000 2.255 115 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 115 V C 2.610 178.701 176.094 -0.004 0.000 1.051 115 V CA 1.909 64.208 62.300 -0.001 0.000 1.018 115 V CB -0.276 31.550 31.823 0.006 0.000 0.641 115 V HN 0.486 nan 8.190 nan 0.000 0.445 116 A N -0.723 122.082 122.820 -0.025 0.000 2.131 116 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 116 A C 1.681 179.252 177.584 -0.023 0.000 1.158 116 A CA 1.869 53.887 52.037 -0.030 0.000 0.665 116 A CB -0.563 18.396 19.000 -0.069 0.000 0.795 116 A HN 0.701 nan 8.150 nan 0.000 0.460 117 D N -1.207 119.183 120.400 -0.018 0.000 2.339 117 D HA 0.055 4.695 4.640 -0.000 0.000 0.217 117 D C 1.823 178.122 176.300 -0.002 0.000 1.050 117 D CA 0.836 54.829 54.000 -0.012 0.000 0.856 117 D CB 0.252 41.043 40.800 -0.014 0.000 0.922 117 D HN 0.420 nan 8.370 nan 0.000 0.518 118 S N 0.658 116.362 115.700 0.005 0.000 2.326 118 S HA -0.097 4.373 4.470 -0.000 0.000 0.211 118 S C 1.977 176.593 174.600 0.026 0.000 1.031 118 S CA 0.445 58.655 58.200 0.016 0.000 0.985 118 S CB -0.078 63.134 63.200 0.020 0.000 0.961 118 S HN -0.018 nan 8.310 nan 0.000 0.436 119 I N 2.662 123.253 120.570 0.036 0.000 2.093 119 I HA -0.232 3.938 4.170 -0.000 0.000 0.239 119 I C 2.791 178.922 176.117 0.024 0.000 1.026 119 I CA 2.516 63.848 61.300 0.053 0.000 1.295 119 I CB -2.590 35.445 38.000 0.060 0.000 1.007 119 I HN 0.596 nan 8.210 nan 0.000 0.401 120 T N -2.115 112.436 114.554 -0.005 0.000 2.977 120 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 120 T C 2.012 176.701 174.700 -0.018 0.000 1.105 120 T CA 1.301 63.383 62.100 -0.030 0.000 1.116 120 T CB -0.472 68.374 68.868 -0.038 0.000 0.878 120 T HN 0.269 nan 8.240 nan 0.000 0.509 121 S N 1.817 117.516 115.700 -0.001 0.000 2.353 121 S HA -0.230 4.240 4.470 -0.000 0.000 0.222 121 S C 2.223 176.834 174.600 0.019 0.000 1.035 121 S CA 1.615 59.819 58.200 0.007 0.000 1.025 121 S CB -0.527 62.680 63.200 0.012 0.000 0.902 121 S HN 0.713 nan 8.310 nan 0.000 0.440 122 Q N 0.061 119.886 119.800 0.041 0.000 2.308 122 Q HA -0.092 4.248 4.340 -0.000 0.000 0.209 122 Q C 1.757 177.809 176.000 0.088 0.000 0.985 122 Q CA 0.915 56.768 55.803 0.083 0.000 0.881 122 Q CB -0.217 28.613 28.738 0.154 0.000 0.917 122 Q HN 0.417 nan 8.270 nan 0.000 0.443 123 L N 0.634 121.868 121.223 0.019 0.000 2.395 123 L HA -0.073 4.266 4.340 -0.000 0.000 0.218 123 L C 1.840 178.713 176.870 0.004 0.000 1.130 123 L CA 1.238 56.067 54.840 -0.019 0.000 0.826 123 L CB -0.758 41.235 42.059 -0.111 0.000 0.941 123 L HN 0.241 nan 8.230 nan 0.000 0.451 124 E N -0.112 120.094 120.200 0.010 0.000 2.478 124 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 124 E C 1.941 178.550 176.600 0.015 0.000 1.046 124 E CA 0.276 56.681 56.400 0.008 0.000 0.870 124 E CB 0.070 29.774 29.700 0.006 0.000 0.818 124 E HN 0.238 nan 8.360 nan 0.000 0.527 125 R N 0.535 121.054 120.500 0.032 0.000 2.254 125 R HA 0.045 4.385 4.340 -0.000 0.000 0.195 125 R C 0.586 176.913 176.300 0.045 0.000 0.957 125 R CA 0.356 56.479 56.100 0.038 0.000 1.024 125 R CB 0.167 30.497 30.300 0.051 0.000 0.952 125 R HN -0.120 nan 8.270 nan 0.000 0.484 126 R N -1.958 118.574 120.500 0.053 0.000 3.997 126 R HA -0.148 4.192 4.340 -0.000 0.000 0.431 126 R C -0.681 175.680 176.300 0.102 0.000 1.066 126 R CA 1.262 57.398 56.100 0.060 0.000 1.382 126 R CB -2.824 27.486 30.300 0.017 0.000 1.978 126 R HN 0.211 nan 8.270 nan 0.000 0.550 127 V N 3.019 122.995 119.914 0.103 0.000 2.459 127 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 127 V C 1.559 177.717 176.094 0.108 0.000 1.029 127 V CA -0.244 62.113 62.300 0.095 0.000 0.874 127 V CB 1.604 33.462 31.823 0.059 0.000 0.985 127 V HN 0.397 nan 8.190 nan 0.000 0.438 128 M N 4.243 123.893 119.600 0.082 0.000 2.046 128 M HA -0.273 4.207 4.480 -0.000 0.000 0.187 128 M C 0.690 176.939 176.300 -0.084 0.000 0.400 128 M CA 1.226 56.522 55.300 -0.007 0.000 0.376 128 M CB -1.666 30.911 32.600 -0.038 0.000 0.969 128 M HN 0.882 nan 8.290 nan 0.000 0.942 129 F N 0.244 120.214 119.950 0.033 0.000 2.184 129 F HA -0.175 4.352 4.527 -0.000 0.000 0.301 129 F C 2.114 177.929 175.800 0.027 0.000 1.076 129 F CA 1.937 59.954 58.000 0.029 0.000 1.295 129 F CB -0.876 38.145 39.000 0.034 0.000 1.026 129 F HN 0.509 nan 8.300 nan 0.000 0.494 130 R N 0.985 120.777 120.500 -1.180 0.000 2.174 130 R HA -0.286 4.054 4.340 -0.000 0.000 0.253 130 R C 2.510 178.638 176.300 -0.287 0.000 1.165 130 R CA 1.935 57.642 56.100 -0.655 0.000 0.984 130 R CB -0.498 29.483 30.300 -0.532 0.000 0.873 130 R HN 0.511 nan 8.270 nan 0.000 0.456 131 R N -0.754 119.627 120.500 -0.197 0.000 2.152 131 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 131 R C 1.527 177.782 176.300 -0.075 0.000 1.117 131 R CA 1.666 57.702 56.100 -0.107 0.000 0.981 131 R CB 0.013 30.272 30.300 -0.067 0.000 0.870 131 R HN 0.309 nan 8.270 nan 0.000 0.451 132 A N -0.518 122.265 122.820 -0.062 0.000 2.138 132 A HA 0.116 4.436 4.320 -0.000 0.000 0.203 132 A C 1.757 179.344 177.584 0.005 0.000 1.286 132 A CA -0.176 51.853 52.037 -0.013 0.000 0.929 132 A CB -0.095 18.919 19.000 0.023 0.000 0.975 132 A HN 0.243 nan 8.150 nan 0.000 0.480 133 M N 1.020 120.627 119.600 0.012 0.000 2.286 133 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 133 M C 1.854 178.162 176.300 0.013 0.000 1.071 133 M CA 2.428 57.774 55.300 0.077 0.000 1.091 133 M CB -0.866 31.822 32.600 0.148 0.000 1.260 133 M HN 0.399 nan 8.290 nan 0.000 0.442 134 K N -0.590 119.766 120.400 -0.074 0.000 2.283 134 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 134 K C 2.193 178.744 176.600 -0.081 0.000 1.048 134 K CA 1.061 57.270 56.287 -0.130 0.000 0.948 134 K CB -0.084 32.232 32.500 -0.307 0.000 0.742 134 K HN 0.344 nan 8.250 nan 0.000 0.458 135 R N 0.083 120.545 120.500 -0.062 0.000 2.066 135 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 135 R C 2.134 178.425 176.300 -0.015 0.000 1.131 135 R CA 1.343 57.420 56.100 -0.038 0.000 0.955 135 R CB -0.285 29.993 30.300 -0.036 0.000 0.851 135 R HN 0.235 nan 8.270 nan 0.000 0.432 136 A N 0.378 123.198 122.820 -0.000 0.000 1.917 136 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 136 A C 2.255 179.846 177.584 0.013 0.000 1.182 136 A CA 1.910 53.955 52.037 0.013 0.000 0.633 136 A CB -0.720 18.297 19.000 0.029 0.000 0.819 136 A HN 0.229 nan 8.150 nan 0.000 0.448 137 V N -0.357 119.565 119.914 0.014 0.000 2.220 137 V HA -0.375 3.745 4.120 -0.000 0.000 0.246 137 V C 2.633 178.733 176.094 0.010 0.000 1.049 137 V CA 2.444 64.756 62.300 0.020 0.000 1.003 137 V CB -1.128 30.712 31.823 0.027 0.000 0.634 137 V HN 0.752 nan 8.190 nan 0.000 0.444 138 Q N 0.464 120.262 119.800 -0.004 0.000 2.028 138 Q HA -0.355 3.985 4.340 -0.000 0.000 0.213 138 Q C 2.054 178.053 176.000 -0.002 0.000 1.017 138 Q CA 3.039 58.838 55.803 -0.008 0.000 0.875 138 Q CB -0.372 28.353 28.738 -0.022 0.000 0.962 138 Q HN 0.838 nan 8.270 nan 0.000 0.413 139 N N -0.123 118.576 118.700 -0.002 0.000 2.021 139 N HA -0.265 4.475 4.740 -0.000 0.000 0.198 139 N C 1.860 177.372 175.510 0.004 0.000 1.041 139 N CA 1.197 54.247 53.050 0.000 0.000 0.862 139 N CB -0.471 38.017 38.487 0.000 0.000 1.048 139 N HN 0.377 nan 8.380 nan 0.000 0.427 140 A N 1.481 124.305 122.820 0.007 0.000 1.903 140 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 140 A C 2.165 179.755 177.584 0.009 0.000 1.191 140 A CA 1.889 53.931 52.037 0.009 0.000 0.638 140 A CB -0.757 18.251 19.000 0.014 0.000 0.823 140 A HN 0.405 nan 8.150 nan 0.000 0.451 141 M N -1.412 118.195 119.600 0.012 0.000 2.630 141 M HA -0.012 4.467 4.480 -0.000 0.000 0.254 141 M C 1.972 178.276 176.300 0.007 0.000 1.092 141 M CA 0.895 56.203 55.300 0.012 0.000 1.087 141 M CB -0.056 32.555 32.600 0.019 0.000 1.453 141 M HN 0.413 nan 8.290 nan 0.000 0.509 142 R N -0.169 120.333 120.500 0.004 0.000 2.240 142 R HA 0.003 4.343 4.340 -0.000 0.000 0.203 142 R C 1.085 177.385 176.300 -0.000 0.000 1.011 142 R CA 0.633 56.733 56.100 0.001 0.000 1.007 142 R CB 0.277 30.577 30.300 0.000 0.000 0.911 142 R HN 0.368 nan 8.270 nan 0.000 0.468 143 L N -1.157 120.066 121.223 -0.000 0.000 2.590 143 L HA 0.327 4.667 4.340 -0.000 0.000 0.227 143 L C 0.865 177.732 176.870 -0.004 0.000 1.099 143 L CA 0.576 55.415 54.840 -0.002 0.000 0.872 143 L CB 0.512 42.571 42.059 -0.001 0.000 1.088 143 L HN 0.210 nan 8.230 nan 0.000 0.479 144 G N -1.824 106.973 108.800 -0.005 0.000 2.441 144 G HA2 0.558 4.518 3.960 -0.000 0.000 0.294 144 G HA3 0.558 4.518 3.960 -0.000 0.000 0.294 144 G C -0.999 173.893 174.900 -0.012 0.000 1.393 144 G CA 0.263 45.356 45.100 -0.012 0.000 0.796 144 G HN 0.247 nan 8.290 nan 0.000 0.494 145 A N -0.973 121.831 122.820 -0.027 0.000 6.702 145 A HA 0.094 4.414 4.320 -0.000 0.000 0.279 145 A C 0.573 178.138 177.584 -0.031 0.000 2.141 145 A CA 1.492 53.508 52.037 -0.036 0.000 0.658 145 A CB -1.064 17.933 19.000 -0.005 0.000 1.332 145 A HN 1.437 nan 8.150 nan 0.000 0.388 146 K N -0.460 119.924 120.400 -0.026 0.000 2.558 146 K HA 0.416 4.736 4.320 -0.000 0.000 0.215 146 K C 0.477 177.163 176.600 0.143 0.000 1.298 146 K CA 0.693 56.998 56.287 0.030 0.000 1.008 146 K CB 1.542 34.024 32.500 -0.030 0.000 1.073 146 K HN 1.853 nan 8.250 nan 0.000 0.606 147 G N 1.249 110.155 108.800 0.177 0.000 2.616 147 G HA2 0.566 4.526 3.960 -0.000 0.000 0.294 147 G HA3 0.566 4.526 3.960 -0.000 0.000 0.294 147 G C -2.121 172.891 174.900 0.185 0.000 1.489 147 G CA -0.515 44.700 45.100 0.192 0.000 0.836 147 G HN 0.042 nan 8.290 nan 0.000 0.527 148 I N 0.024 120.680 120.570 0.143 0.000 2.743 148 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 148 I C -1.212 174.982 176.117 0.130 0.000 1.343 148 I CA -0.873 60.522 61.300 0.158 0.000 1.038 148 I CB 2.126 40.202 38.000 0.127 0.000 1.311 148 I HN 0.559 nan 8.210 nan 0.000 0.426 149 K N 6.452 126.967 120.400 0.190 0.000 2.207 149 K HA 0.844 5.164 4.320 -0.000 0.000 0.255 149 K C -1.954 174.867 176.600 0.369 0.000 0.941 149 K CA -0.574 55.818 56.287 0.174 0.000 0.825 149 K CB 1.997 34.505 32.500 0.013 0.000 1.119 149 K HN 0.430 nan 8.250 nan 0.000 0.430 150 V N 2.651 122.760 119.914 0.326 0.000 2.686 150 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 150 V C -1.138 175.281 176.094 0.541 0.000 1.065 150 V CA -0.863 61.679 62.300 0.404 0.000 0.894 150 V CB 1.693 33.691 31.823 0.292 0.000 1.004 150 V HN 0.891 nan 8.190 nan 0.000 0.424 151 E N 2.453 123.006 120.200 0.589 0.000 2.224 151 E HA 0.707 5.057 4.350 -0.000 0.000 0.265 151 E C -2.078 174.697 176.600 0.292 0.000 0.878 151 E CA -0.491 56.225 56.400 0.526 0.000 0.759 151 E CB 2.702 32.752 29.700 0.584 0.000 1.164 151 E HN 0.511 nan 8.360 nan 0.000 0.414 152 V N 4.022 124.064 119.914 0.214 0.000 2.531 152 V HA 0.554 4.674 4.120 -0.000 0.000 0.301 152 V C -1.019 175.122 176.094 0.077 0.000 1.034 152 V CA -0.253 62.124 62.300 0.129 0.000 0.865 152 V CB 1.841 33.751 31.823 0.144 0.000 0.995 152 V HN 0.742 nan 8.190 nan 0.000 0.424 153 S N 4.695 120.413 115.700 0.031 0.000 2.536 153 S HA 1.051 5.521 4.470 -0.000 0.000 0.298 153 S C -0.058 174.530 174.600 -0.020 0.000 1.083 153 S CA 0.018 58.222 58.200 0.006 0.000 0.995 153 S CB 1.879 65.082 63.200 0.004 0.000 1.058 153 S HN 2.135 nan 8.310 nan 0.000 0.488 154 G N 1.205 109.996 108.800 -0.016 0.000 2.320 154 G HA2 0.196 4.156 3.960 -0.000 0.000 0.274 154 G HA3 0.196 4.156 3.960 -0.000 0.000 0.274 154 G C -0.769 174.129 174.900 -0.003 0.000 1.324 154 G CA -0.921 44.162 45.100 -0.027 0.000 0.957 154 G HN 0.656 nan 8.290 nan 0.000 0.481 155 R N 0.740 121.248 120.500 0.013 0.000 2.547 155 R HA 0.284 4.623 4.340 -0.000 0.000 0.258 155 R C 2.179 178.524 176.300 0.075 0.000 1.115 155 R CA 0.583 56.712 56.100 0.048 0.000 1.152 155 R CB -0.827 29.535 30.300 0.103 0.000 1.221 155 R HN 0.594 nan 8.270 nan 0.000 0.539 156 L N -2.954 118.305 121.223 0.059 0.000 2.633 156 L HA 0.234 4.574 4.340 -0.000 0.000 0.235 156 L C 0.887 177.866 176.870 0.182 0.000 1.163 156 L CA 0.922 55.815 54.840 0.089 0.000 0.859 156 L CB -0.236 41.847 42.059 0.040 0.000 0.973 156 L HN 0.199 nan 8.230 nan 0.000 0.451 157 G N 0.072 108.947 108.800 0.124 0.000 2.992 157 G HA2 0.538 4.497 3.960 -0.000 0.000 0.201 157 G HA3 0.538 4.497 3.960 -0.000 0.000 0.201 157 G C 0.078 175.014 174.900 0.059 0.000 2.057 157 G CA 0.221 45.383 45.100 0.103 0.000 0.800 157 G HN 0.465 nan 8.290 nan 0.000 0.700 158 G N -3.064 105.674 108.800 -0.104 0.000 2.949 158 G HA2 0.602 4.562 3.960 -0.000 0.000 0.285 158 G HA3 0.602 4.562 3.960 -0.000 0.000 0.285 158 G C 0.875 175.472 174.900 -0.504 0.000 1.395 158 G CA 0.765 45.701 45.100 -0.273 0.000 0.901 158 G HN 1.443 nan 8.290 nan 0.000 0.519 159 A N -0.207 122.308 122.820 -0.509 0.000 1.833 159 A HA -0.355 3.965 4.320 -0.000 0.000 0.360 159 A C 1.741 179.144 177.584 -0.300 0.000 5.277 159 A CA 3.415 55.254 52.037 -0.330 0.000 1.033 159 A CB -1.173 17.740 19.000 -0.146 0.000 0.922 159 A HN 1.182 nan 8.150 nan 0.000 0.549 160 E N -1.393 118.689 120.200 -0.197 0.000 2.606 160 E HA 0.376 4.726 4.350 -0.000 0.000 0.224 160 E C 0.117 176.659 176.600 -0.096 0.000 0.930 160 E CA -0.066 56.261 56.400 -0.122 0.000 1.125 160 E CB 0.109 29.765 29.700 -0.073 0.000 1.123 160 E HN 0.644 nan 8.360 nan 0.000 0.522 161 I N 1.838 122.344 120.570 -0.106 0.000 2.587 161 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 161 I C -0.077 176.020 176.117 -0.034 0.000 1.134 161 I CA 0.079 61.345 61.300 -0.057 0.000 1.410 161 I CB 0.815 38.791 38.000 -0.040 0.000 1.392 161 I HN 0.066 nan 8.210 nan 0.000 0.545 162 A N 7.658 130.468 122.820 -0.016 0.000 2.530 162 A HA 0.740 5.060 4.320 -0.000 0.000 0.279 162 A C -0.396 177.186 177.584 -0.003 0.000 1.109 162 A CA -0.757 51.277 52.037 -0.006 0.000 0.763 162 A CB 0.825 19.819 19.000 -0.010 0.000 1.257 162 A HN 0.850 nan 8.150 nan 0.000 0.424 163 R N -0.125 120.380 120.500 0.007 0.000 2.869 163 R HA 0.898 5.238 4.340 -0.000 0.000 0.263 163 R C -1.036 175.268 176.300 0.008 0.000 1.066 163 R CA -0.679 55.424 56.100 0.004 0.000 0.960 163 R CB 1.265 31.573 30.300 0.013 0.000 1.221 163 R HN 0.211 nan 8.270 nan 0.000 0.474 164 T N 0.887 115.435 114.554 -0.009 0.000 2.792 164 T HA 0.342 4.692 4.350 -0.000 0.000 0.280 164 T C -1.022 173.674 174.700 -0.008 0.000 0.990 164 T CA -0.751 61.341 62.100 -0.014 0.000 0.960 164 T CB 1.253 70.082 68.868 -0.066 0.000 0.939 164 T HN 0.476 nan 8.240 nan 0.000 0.439 165 E N 1.681 121.908 120.200 0.045 0.000 2.183 165 E HA 0.405 4.755 4.350 -0.000 0.000 0.271 165 E C -1.405 175.263 176.600 0.113 0.000 0.919 165 E CA -0.818 55.606 56.400 0.040 0.000 0.781 165 E CB 1.964 31.733 29.700 0.116 0.000 1.140 165 E HN 0.490 nan 8.360 nan 0.000 0.402 166 W N 3.764 124.898 121.300 -0.277 0.000 2.781 166 W HA 0.407 5.067 4.660 -0.000 0.000 0.333 166 W C -1.791 174.533 176.519 -0.326 0.000 1.047 166 W CA -0.709 56.532 57.345 -0.175 0.000 1.236 166 W CB 0.808 30.196 29.460 -0.120 0.000 1.394 166 W HN 0.488 nan 8.180 nan 0.000 0.466 167 Y N 3.569 123.933 120.300 0.107 0.000 2.545 167 Y HA 0.577 5.127 4.550 -0.000 0.000 0.348 167 Y C 0.054 175.875 175.900 -0.131 0.000 1.002 167 Y CA -1.398 56.690 58.100 -0.019 0.000 1.039 167 Y CB 2.589 41.083 38.460 0.056 0.000 1.271 167 Y HN 0.282 nan 8.280 nan 0.000 0.467 168 R N 1.743 122.277 120.500 0.057 0.000 2.680 168 R HA 0.190 4.529 4.340 -0.000 0.000 0.278 168 R C -0.244 176.059 176.300 0.006 0.000 1.582 168 R CA -0.114 55.957 56.100 -0.047 0.000 1.177 168 R CB 0.804 30.994 30.300 -0.183 0.000 1.232 168 R HN 0.793 nan 8.270 nan 0.000 0.528 169 E N 1.055 121.271 120.200 0.027 0.000 2.427 169 E HA 0.094 4.443 4.350 -0.000 0.000 0.196 169 E C 0.394 177.008 176.600 0.022 0.000 1.028 169 E CA 0.588 57.000 56.400 0.020 0.000 0.864 169 E CB 0.937 30.650 29.700 0.022 0.000 0.813 169 E HN 0.754 nan 8.360 nan 0.000 0.514 170 G N 0.473 109.290 108.800 0.028 0.000 2.646 170 G HA2 0.304 4.264 3.960 -0.000 0.000 0.291 170 G HA3 0.304 4.264 3.960 -0.000 0.000 0.291 170 G C -0.998 173.920 174.900 0.030 0.000 1.445 170 G CA -1.023 44.100 45.100 0.039 0.000 0.814 170 G HN 0.071 nan 8.290 nan 0.000 0.495 171 R N -0.627 119.889 120.500 0.026 0.000 2.585 171 R HA 0.346 4.686 4.340 -0.000 0.000 0.275 171 R C -1.092 175.195 176.300 -0.022 0.000 1.018 171 R CA -0.044 56.041 56.100 -0.025 0.000 1.072 171 R CB 0.605 30.877 30.300 -0.047 0.000 0.953 171 R HN 0.253 nan 8.270 nan 0.000 0.419 172 V N 4.316 124.170 119.914 -0.101 0.000 2.419 172 V HA 0.269 4.389 4.120 -0.000 0.000 0.287 172 V C -2.048 173.918 176.094 -0.212 0.000 1.017 172 V CA -1.744 60.499 62.300 -0.095 0.000 0.844 172 V CB 1.501 33.357 31.823 0.054 0.000 1.011 172 V HN 0.865 nan 8.190 nan 0.000 0.429 173 P HA 0.284 nan 4.420 nan 0.000 0.279 173 P C 1.008 178.257 177.300 -0.086 0.000 1.318 173 P CA -0.160 62.772 63.100 -0.281 0.000 0.819 173 P CB 1.261 32.713 31.700 -0.413 0.000 0.927 174 L N 2.006 123.209 121.223 -0.033 0.000 2.197 174 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 174 L C 1.926 178.920 176.870 0.208 0.000 1.095 174 L CA 1.819 56.682 54.840 0.039 0.000 0.764 174 L CB -0.723 41.302 42.059 -0.056 0.000 0.897 174 L HN 0.599 nan 8.230 nan 0.000 0.436 175 H N -2.490 116.612 119.070 0.054 0.000 3.899 175 H HA 0.087 4.643 4.556 -0.000 0.000 0.260 175 H C 0.459 175.834 175.328 0.078 0.000 1.122 175 H CA -0.121 55.975 56.048 0.079 0.000 1.165 175 H CB 0.411 30.202 29.762 0.049 0.000 1.503 175 H HN -0.074 nan 8.280 nan 0.000 0.671 176 T N 3.655 118.230 114.554 0.034 0.000 2.393 176 T HA -0.096 4.254 4.350 -0.000 0.000 0.225 176 T C 1.531 176.183 174.700 -0.080 0.000 1.123 176 T CA 0.600 62.688 62.100 -0.019 0.000 1.701 176 T CB -0.315 68.589 68.868 0.061 0.000 1.100 176 T HN 0.369 nan 8.240 nan 0.000 0.472 177 L N 2.457 123.567 121.223 -0.188 0.000 2.450 177 L HA -0.093 4.247 4.340 -0.000 0.000 0.224 177 L C 2.638 179.465 176.870 -0.073 0.000 1.149 177 L CA 1.143 55.877 54.840 -0.176 0.000 0.816 177 L CB -0.347 41.596 42.059 -0.195 0.000 0.932 177 L HN 0.542 nan 8.230 nan 0.000 0.449 178 R N -0.034 120.447 120.500 -0.032 0.000 2.200 178 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 178 R C 0.982 177.289 176.300 0.011 0.000 1.033 178 R CA 0.398 56.494 56.100 -0.007 0.000 1.000 178 R CB -0.003 30.302 30.300 0.008 0.000 0.906 178 R HN 0.245 nan 8.270 nan 0.000 0.462 179 A N 0.802 123.649 122.820 0.045 0.000 2.252 179 A HA 0.105 4.425 4.320 -0.000 0.000 0.305 179 A C -0.111 177.485 177.584 0.020 0.000 1.097 179 A CA -0.440 51.641 52.037 0.073 0.000 0.849 179 A CB 0.632 19.773 19.000 0.235 0.000 1.142 179 A HN 0.028 nan 8.150 nan 0.000 0.499 180 D N 0.114 120.490 120.400 -0.039 0.000 2.323 180 D HA 0.093 4.733 4.640 -0.000 0.000 0.239 180 D C 0.605 176.886 176.300 -0.032 0.000 1.129 180 D CA -0.098 53.867 54.000 -0.058 0.000 0.865 180 D CB -0.583 40.150 40.800 -0.111 0.000 0.913 180 D HN 0.499 nan 8.370 nan 0.000 0.517 181 I N 0.289 120.887 120.570 0.046 0.000 3.141 181 I HA -0.100 4.070 4.170 -0.000 0.000 0.295 181 I C -0.056 176.123 176.117 0.104 0.000 1.252 181 I CA 0.896 62.279 61.300 0.140 0.000 1.406 181 I CB 0.469 38.633 38.000 0.274 0.000 1.333 181 I HN -0.022 nan 8.210 nan 0.000 0.594 182 D N 4.386 124.861 120.400 0.124 0.000 2.671 182 D HA 0.174 4.813 4.640 -0.000 0.000 0.232 182 D C -1.529 174.857 176.300 0.144 0.000 1.114 182 D CA -0.235 53.830 54.000 0.108 0.000 0.858 182 D CB 1.746 42.574 40.800 0.046 0.000 1.544 182 D HN 0.351 nan 8.370 nan 0.000 0.471 183 Y N 1.713 121.986 120.300 -0.044 0.000 2.301 183 Y HA 0.361 4.911 4.550 -0.000 0.000 0.325 183 Y C -0.314 175.472 175.900 -0.190 0.000 1.203 183 Y CA 0.077 58.025 58.100 -0.253 0.000 1.255 183 Y CB 0.833 39.177 38.460 -0.193 0.000 1.232 183 Y HN 0.255 nan 8.280 nan 0.000 0.501 184 N N 0.897 119.139 118.700 -0.763 0.000 2.732 184 N HA 0.455 5.195 4.740 -0.000 0.000 0.259 184 N C -1.583 173.411 175.510 -0.860 0.000 1.402 184 N CA -0.137 52.519 53.050 -0.657 0.000 0.829 184 N CB 2.235 40.550 38.487 -0.286 0.000 1.495 184 N HN 0.785 nan 8.380 nan 0.000 0.511 185 T N -2.613 111.625 114.554 -0.527 0.000 2.865 185 T HA 0.809 5.159 4.350 -0.000 0.000 0.294 185 T C -0.616 173.976 174.700 -0.180 0.000 1.119 185 T CA -0.501 61.385 62.100 -0.357 0.000 1.007 185 T CB 1.844 70.527 68.868 -0.308 0.000 1.225 185 T HN 0.346 nan 8.240 nan 0.000 0.515 186 S N -0.630 114.996 115.700 -0.122 0.000 2.752 186 S HA 0.726 5.195 4.470 -0.000 0.000 0.284 186 S C -1.924 172.639 174.600 -0.062 0.000 1.189 186 S CA -0.641 57.515 58.200 -0.074 0.000 0.835 186 S CB 1.857 65.020 63.200 -0.062 0.000 1.192 186 S HN 1.041 nan 8.310 nan 0.000 0.506 187 E N -0.639 119.531 120.200 -0.049 0.000 2.408 187 E HA 0.815 5.165 4.350 -0.000 0.000 0.275 187 E C -1.426 175.129 176.600 -0.075 0.000 0.935 187 E CA -0.496 55.864 56.400 -0.068 0.000 0.775 187 E CB 2.036 31.719 29.700 -0.027 0.000 1.277 187 E HN 0.918 nan 8.360 nan 0.000 0.455 188 A N 1.725 124.457 122.820 -0.146 0.000 2.599 188 A HA 0.778 5.098 4.320 -0.000 0.000 0.290 188 A C -1.645 175.788 177.584 -0.253 0.000 1.101 188 A CA -0.473 51.490 52.037 -0.123 0.000 0.674 188 A CB 1.228 20.158 19.000 -0.117 0.000 1.277 188 A HN 0.701 nan 8.150 nan 0.000 0.419 189 H N -1.545 117.497 119.070 -0.047 0.000 2.977 189 H HA 0.756 5.312 4.556 -0.000 0.000 0.350 189 H C -0.262 175.033 175.328 -0.055 0.000 1.238 189 H CA 0.442 56.466 56.048 -0.040 0.000 1.124 189 H CB 2.507 32.252 29.762 -0.027 0.000 1.866 189 H HN 0.631 nan 8.280 nan 0.000 0.550 190 T N 0.119 114.719 114.554 0.077 0.000 3.594 190 T HA 0.027 4.377 4.350 -0.000 0.000 0.315 190 T C 0.170 174.762 174.700 -0.179 0.000 0.912 190 T CA 0.687 62.770 62.100 -0.028 0.000 0.985 190 T CB -0.496 68.376 68.868 0.007 0.000 1.201 190 T HN 1.010 nan 8.240 nan 0.000 0.569 191 T N -0.695 113.774 114.554 -0.141 0.000 6.500 191 T HA -0.301 4.049 4.350 -0.000 0.000 0.302 191 T C 0.462 175.052 174.700 -0.183 0.000 1.706 191 T CA 2.097 64.074 62.100 -0.205 0.000 2.745 191 T CB -2.236 66.454 68.868 -0.297 0.000 2.168 191 T HN 0.563 nan 8.240 nan 0.000 1.110 192 Y N 0.847 121.177 120.300 0.050 0.000 2.430 192 Y HA 0.618 5.168 4.550 -0.000 0.000 0.254 192 Y C 1.838 177.774 175.900 0.060 0.000 1.088 192 Y CA 0.074 58.200 58.100 0.044 0.000 1.267 192 Y CB 1.072 39.554 38.460 0.035 0.000 1.204 192 Y HN 0.901 nan 8.280 nan 0.000 0.515 193 G N -0.486 108.464 108.800 0.251 0.000 2.350 193 G HA2 0.165 4.125 3.960 -0.000 0.000 0.282 193 G HA3 0.165 4.125 3.960 -0.000 0.000 0.282 193 G C -1.595 173.454 174.900 0.249 0.000 1.314 193 G CA -0.544 44.698 45.100 0.237 0.000 0.915 193 G HN -0.055 nan 8.290 nan 0.000 0.499 194 V N 0.380 120.345 119.914 0.086 0.000 3.096 194 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 194 V C 0.304 176.235 176.094 -0.271 0.000 1.088 194 V CA -0.143 61.967 62.300 -0.317 0.000 1.129 194 V CB 0.829 32.541 31.823 -0.186 0.000 1.014 194 V HN 0.585 nan 8.190 nan 0.000 0.486 195 I N 5.125 125.462 120.570 -0.389 0.000 2.542 195 I HA 0.364 4.533 4.170 -0.000 0.000 0.278 195 I C 0.331 176.334 176.117 -0.191 0.000 1.069 195 I CA -0.294 60.866 61.300 -0.233 0.000 1.100 195 I CB 1.320 39.178 38.000 -0.237 0.000 1.204 195 I HN 0.716 nan 8.210 nan 0.000 0.470 196 G N 5.374 114.100 108.800 -0.123 0.000 2.468 196 G HA2 0.478 4.437 3.960 -0.000 0.000 0.320 196 G HA3 0.478 4.437 3.960 -0.000 0.000 0.320 196 G C -0.808 174.069 174.900 -0.038 0.000 1.137 196 G CA -0.315 44.737 45.100 -0.080 0.000 0.984 196 G HN 0.301 nan 8.290 nan 0.000 0.462 197 V N 2.662 122.551 119.914 -0.041 0.000 2.617 197 V HA 0.745 4.865 4.120 -0.000 0.000 0.298 197 V C -0.520 175.541 176.094 -0.054 0.000 1.048 197 V CA -0.486 61.807 62.300 -0.011 0.000 0.964 197 V CB 1.736 33.554 31.823 -0.008 0.000 1.004 197 V HN 0.745 nan 8.190 nan 0.000 0.466 198 K N 4.333 124.718 120.400 -0.026 0.000 2.464 198 K HA 0.776 5.095 4.320 -0.000 0.000 0.253 198 K C -1.266 175.249 176.600 -0.142 0.000 0.933 198 K CA -0.502 55.680 56.287 -0.176 0.000 0.801 198 K CB 2.291 34.783 32.500 -0.013 0.000 1.271 198 K HN 0.621 nan 8.250 nan 0.000 0.430 199 V N -2.478 117.144 119.914 -0.486 0.000 3.007 199 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 199 V C -1.520 174.293 176.094 -0.468 0.000 1.120 199 V CA -0.865 61.304 62.300 -0.219 0.000 0.980 199 V CB 1.868 33.645 31.823 -0.076 0.000 1.033 199 V HN 0.781 nan 8.190 nan 0.000 0.429 200 W N 2.895 124.317 121.300 0.203 0.000 2.647 200 W HA 0.651 5.311 4.660 -0.000 0.000 0.328 200 W C -1.116 175.497 176.519 0.157 0.000 1.018 200 W CA -0.704 56.770 57.345 0.215 0.000 1.245 200 W CB 2.199 31.780 29.460 0.202 0.000 1.356 200 W HN 0.552 nan 8.180 nan 0.000 0.443 201 I N 4.151 124.893 120.570 0.286 0.000 2.442 201 I HA 0.104 4.274 4.170 -0.000 0.000 0.279 201 I C -0.201 176.058 176.117 0.237 0.000 1.081 201 I CA -0.747 60.677 61.300 0.206 0.000 1.197 201 I CB 0.309 38.372 38.000 0.104 0.000 1.394 201 I HN 0.205 nan 8.210 nan 0.000 0.488 202 F N 7.021 127.043 119.950 0.120 0.000 2.662 202 F HA 0.172 4.699 4.527 -0.000 0.000 0.343 202 F C 1.215 177.048 175.800 0.054 0.000 1.302 202 F CA 0.034 58.085 58.000 0.085 0.000 1.142 202 F CB 0.123 39.167 39.000 0.073 0.000 1.524 202 F HN 0.337 nan 8.300 nan 0.000 0.668 203 K N 2.803 123.059 120.400 -0.240 0.000 2.044 203 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 203 K C 1.134 177.465 176.600 -0.448 0.000 1.049 203 K CA 0.830 56.967 56.287 -0.251 0.000 0.945 203 K CB -0.072 32.354 32.500 -0.123 0.000 0.724 203 K HN 0.613 nan 8.250 nan 0.000 0.440 204 G N 0.440 108.879 108.800 -0.601 0.000 2.694 204 G HA2 0.123 4.083 3.960 -0.000 0.000 0.290 204 G HA3 0.123 4.083 3.960 -0.000 0.000 0.290 204 G C 0.026 174.531 174.900 -0.657 0.000 1.386 204 G CA -0.539 44.183 45.100 -0.629 0.000 0.872 204 G HN 0.036 nan 8.290 nan 0.000 0.475 205 E N -0.296 119.736 120.200 -0.279 0.000 2.208 205 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 205 E C 0.811 177.459 176.600 0.080 0.000 0.988 205 E CA 0.633 57.104 56.400 0.118 0.000 0.828 205 E CB 0.762 30.557 29.700 0.159 0.000 0.763 205 E HN 0.432 nan 8.360 nan 0.000 0.478 206 I N 0.000 120.570 120.570 0.001 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 206 I CB 0.000 38.003 38.000 0.005 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494