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 1v4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVLVLKSSI LAGYSQSNQL SDYFVEQWRE KHSADEITVR DLAANPIPVL DATA SEQUENCE DGELVGALRX XXAPLTPRQQ EALALSDELI AELKAHDVIV IAAPMYNFNI DATA SEQUENCE STQLKNYFDL VARAGVTFRY TENGPEGLVT GKKAIVITSR GGIHKDGPTD DATA SEQUENCE LVTPYLSTFL GFIGITDVKF VFAEGIAYGP EMAAKAQSDA KAAIDSIVSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.661 174.600 0.102 0.000 1.055 1 S CA 0.000 58.253 58.200 0.089 0.000 1.107 1 S CB 0.000 63.278 63.200 0.130 0.000 0.593 2 K N 1.500 121.942 120.400 0.069 0.000 2.507 2 K HA 0.661 4.980 4.320 -0.002 0.000 0.251 2 K C -1.623 175.051 176.600 0.123 0.000 0.943 2 K CA -0.652 55.683 56.287 0.080 0.000 0.794 2 K CB 2.190 34.655 32.500 -0.059 0.000 1.188 2 K HN 0.345 nan 8.250 nan 0.000 0.428 3 V N 3.807 123.784 119.914 0.106 0.000 2.495 3 V HA 0.405 4.524 4.120 -0.002 0.000 0.298 3 V C -0.830 175.170 176.094 -0.157 0.000 1.031 3 V CA -1.006 61.219 62.300 -0.124 0.000 0.871 3 V CB 1.597 33.191 31.823 -0.382 0.000 0.988 3 V HN 0.562 nan 8.190 nan 0.000 0.432 4 L N 6.272 127.295 121.223 -0.334 0.000 2.322 4 L HA 0.771 5.110 4.340 -0.002 0.000 0.281 4 L C -0.639 176.018 176.870 -0.356 0.000 1.014 4 L CA -0.040 54.495 54.840 -0.509 0.000 0.815 4 L CB 1.857 43.524 42.059 -0.653 0.000 1.247 4 L HN 0.450 nan 8.230 nan 0.000 0.421 5 V N 6.559 126.289 119.914 -0.306 0.000 2.409 5 V HA 0.456 4.575 4.120 -0.002 0.000 0.291 5 V C -0.276 175.660 176.094 -0.264 0.000 1.020 5 V CA -0.504 61.630 62.300 -0.277 0.000 0.848 5 V CB 1.564 33.261 31.823 -0.209 0.000 0.990 5 V HN 0.592 nan 8.190 nan 0.000 0.430 6 L N 5.520 126.567 121.223 -0.293 0.000 2.294 6 L HA 0.531 4.870 4.340 -0.002 0.000 0.283 6 L C 0.102 176.809 176.870 -0.271 0.000 1.015 6 L CA -0.433 54.207 54.840 -0.333 0.000 0.831 6 L CB 1.235 43.009 42.059 -0.475 0.000 1.217 6 L HN 0.526 nan 8.230 nan 0.000 0.420 7 K N 1.323 121.593 120.400 -0.217 0.000 2.172 7 K HA 0.326 4.645 4.320 -0.002 0.000 0.276 7 K C 0.582 177.081 176.600 -0.168 0.000 1.013 7 K CA -0.176 56.014 56.287 -0.162 0.000 0.913 7 K CB 1.571 34.006 32.500 -0.110 0.000 1.055 7 K HN 0.645 nan 8.250 nan 0.000 0.461 8 S N -0.230 115.382 115.700 -0.148 0.000 2.817 8 S HA 0.023 4.492 4.470 -0.002 0.000 0.262 8 S C 0.376 174.939 174.600 -0.060 0.000 1.051 8 S CA -0.547 57.571 58.200 -0.136 0.000 1.185 8 S CB 0.544 63.620 63.200 -0.206 0.000 1.152 8 S HN 0.378 nan 8.310 nan 0.000 0.653 9 S N 1.953 117.639 115.700 -0.022 0.000 2.576 9 S HA 0.399 4.868 4.470 -0.002 0.000 0.276 9 S C 1.077 175.758 174.600 0.135 0.000 1.339 9 S CA -0.598 57.663 58.200 0.102 0.000 1.039 9 S CB 0.105 63.359 63.200 0.090 0.000 0.902 9 S HN 0.579 nan 8.310 nan 0.000 0.516 10 I N 2.417 123.117 120.570 0.217 0.000 3.810 10 I HA 0.282 4.451 4.170 -0.002 0.000 0.322 10 I C 0.274 176.427 176.117 0.060 0.000 1.288 10 I CA 0.310 61.663 61.300 0.089 0.000 1.143 10 I CB -0.221 37.788 38.000 0.015 0.000 1.012 10 I HN 0.475 nan 8.210 nan 0.000 0.423 11 L N 1.180 122.463 121.223 0.100 0.000 2.808 11 L HA 0.559 4.898 4.340 -0.002 0.000 0.246 11 L C 1.513 178.469 176.870 0.144 0.000 1.153 11 L CA 0.260 55.171 54.840 0.117 0.000 0.956 11 L CB -0.155 41.985 42.059 0.136 0.000 1.270 11 L HN 0.481 nan 8.230 nan 0.000 0.528 12 A N 1.248 124.116 122.820 0.081 0.000 5.382 12 A HA -0.322 3.997 4.320 -0.002 0.000 0.307 12 A C 1.573 179.147 177.584 -0.017 0.000 1.937 12 A CA 1.130 53.188 52.037 0.035 0.000 0.715 12 A CB -1.955 17.075 19.000 0.050 0.000 1.293 12 A HN 0.429 nan 8.150 nan 0.000 0.374 13 G N -2.974 105.755 108.800 -0.118 0.000 2.598 13 G HA2 0.186 4.145 3.960 -0.002 0.000 0.215 13 G HA3 0.186 4.145 3.960 -0.002 0.000 0.215 13 G C 0.947 175.608 174.900 -0.398 0.000 1.131 13 G CA 1.594 46.537 45.100 -0.263 0.000 0.785 13 G HN 0.727 nan 8.290 nan 0.000 0.539 14 Y N 1.090 121.398 120.300 0.014 0.000 2.578 14 Y HA 0.217 4.766 4.550 -0.002 0.000 0.297 14 Y C 1.889 177.804 175.900 0.025 0.000 1.176 14 Y CA -0.267 57.843 58.100 0.016 0.000 1.315 14 Y CB -0.101 38.364 38.460 0.009 0.000 1.031 14 Y HN 0.134 nan 8.280 nan 0.000 0.524 15 S N 0.631 116.390 115.700 0.100 0.000 2.531 15 S HA 0.005 4.474 4.470 -0.002 0.000 0.279 15 S C 1.244 175.884 174.600 0.067 0.000 1.305 15 S CA -0.637 57.619 58.200 0.092 0.000 1.058 15 S CB 0.831 64.071 63.200 0.067 0.000 0.899 15 S HN 0.301 nan 8.310 nan 0.000 0.493 16 Q N 3.229 123.075 119.800 0.077 0.000 2.079 16 Q HA -0.075 4.263 4.340 -0.002 0.000 0.200 16 Q C 2.459 178.487 176.000 0.046 0.000 0.974 16 Q CA 1.856 57.697 55.803 0.062 0.000 0.840 16 Q CB -0.778 28.002 28.738 0.071 0.000 0.898 16 Q HN 0.966 nan 8.270 nan 0.000 0.430 17 S N 0.754 116.473 115.700 0.032 0.000 2.406 17 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 17 S C 1.580 176.182 174.600 0.004 0.000 1.020 17 S CA 0.891 59.095 58.200 0.006 0.000 0.965 17 S CB -0.101 63.080 63.200 -0.032 0.000 0.798 17 S HN 0.212 nan 8.310 nan 0.000 0.488 18 N N 1.956 120.660 118.700 0.008 0.000 2.216 18 N HA 0.000 4.739 4.740 -0.002 0.000 0.183 18 N C 1.959 177.485 175.510 0.027 0.000 1.017 18 N CA 1.329 54.381 53.050 0.003 0.000 0.861 18 N CB -0.530 37.954 38.487 -0.005 0.000 0.986 18 N HN 0.624 nan 8.380 nan 0.000 0.428 19 Q N 0.215 120.036 119.800 0.035 0.000 2.084 19 Q HA -0.005 4.333 4.340 -0.002 0.000 0.202 19 Q C 2.035 178.096 176.000 0.102 0.000 0.978 19 Q CA 0.883 56.718 55.803 0.053 0.000 0.844 19 Q CB -0.065 28.695 28.738 0.035 0.000 0.898 19 Q HN 0.345 nan 8.270 nan 0.000 0.426 20 L N -0.206 121.075 121.223 0.097 0.000 2.109 20 L HA -0.123 4.216 4.340 -0.002 0.000 0.207 20 L C 2.397 179.390 176.870 0.205 0.000 1.086 20 L CA 0.695 55.628 54.840 0.155 0.000 0.760 20 L CB -0.206 41.919 42.059 0.110 0.000 0.910 20 L HN 0.110 nan 8.230 nan 0.000 0.437 21 S N -0.240 115.525 115.700 0.108 0.000 2.383 21 S HA -0.193 4.275 4.470 -0.002 0.000 0.229 21 S C 1.487 176.172 174.600 0.141 0.000 1.030 21 S CA 1.428 59.674 58.200 0.077 0.000 1.002 21 S CB -0.283 62.902 63.200 -0.025 0.000 0.829 21 S HN 0.428 nan 8.310 nan 0.000 0.467 22 D N 0.013 120.489 120.400 0.126 0.000 2.144 22 D HA -0.055 4.584 4.640 -0.002 0.000 0.200 22 D C 1.586 177.989 176.300 0.173 0.000 0.978 22 D CA 0.759 54.832 54.000 0.122 0.000 0.833 22 D CB -0.345 40.508 40.800 0.088 0.000 0.961 22 D HN 0.467 nan 8.370 nan 0.000 0.470 23 Y N 0.430 120.788 120.300 0.097 0.000 2.145 23 Y HA -0.246 4.303 4.550 -0.002 0.000 0.286 23 Y C 2.121 178.104 175.900 0.139 0.000 1.145 23 Y CA 1.289 59.448 58.100 0.098 0.000 1.148 23 Y CB -0.616 37.895 38.460 0.084 0.000 0.981 23 Y HN -0.084 nan 8.280 nan 0.000 0.507 24 F N -0.140 119.829 119.950 0.031 0.000 2.091 24 F HA -0.276 4.250 4.527 -0.002 0.000 0.299 24 F C 2.219 178.024 175.800 0.008 0.000 1.103 24 F CA 2.057 60.054 58.000 -0.004 0.000 1.228 24 F CB -0.837 38.194 39.000 0.051 0.000 0.984 24 F HN -0.066 nan 8.300 nan 0.000 0.477 25 V N 0.595 120.679 119.914 0.282 0.000 2.295 25 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 25 V C 2.417 178.562 176.094 0.086 0.000 1.049 25 V CA 2.242 64.669 62.300 0.213 0.000 1.024 25 V CB -0.809 31.099 31.823 0.142 0.000 0.648 25 V HN 0.497 nan 8.190 nan 0.000 0.447 26 E N -0.356 119.840 120.200 -0.006 0.000 2.070 26 E HA -0.309 4.040 4.350 -0.002 0.000 0.197 26 E C 2.261 178.772 176.600 -0.147 0.000 1.004 26 E CA 1.697 58.056 56.400 -0.068 0.000 0.805 26 E CB -0.113 29.539 29.700 -0.080 0.000 0.744 26 E HN 0.527 nan 8.360 nan 0.000 0.451 27 Q N -0.082 119.534 119.800 -0.306 0.000 2.079 27 Q HA -0.155 4.184 4.340 -0.002 0.000 0.200 27 Q C 1.866 177.706 176.000 -0.267 0.000 0.974 27 Q CA 1.141 56.721 55.803 -0.373 0.000 0.840 27 Q CB -0.739 27.646 28.738 -0.589 0.000 0.898 27 Q HN 0.557 nan 8.270 nan 0.000 0.430 28 W N 1.925 123.017 121.300 -0.347 0.000 2.338 28 W HA -0.166 4.493 4.660 -0.002 0.000 0.304 28 W C 1.871 178.343 176.519 -0.080 0.000 1.212 28 W CA 1.312 58.553 57.345 -0.172 0.000 1.264 28 W CB -0.076 29.318 29.460 -0.109 0.000 1.142 28 W HN 0.196 nan 8.180 nan 0.000 0.512 29 R N -0.049 120.526 120.500 0.124 0.000 2.096 29 R HA -0.201 4.138 4.340 -0.002 0.000 0.235 29 R C 2.154 178.414 176.300 -0.067 0.000 1.127 29 R CA 1.827 57.964 56.100 0.063 0.000 0.968 29 R CB -0.634 29.699 30.300 0.054 0.000 0.861 29 R HN 0.294 nan 8.270 nan 0.000 0.440 30 E N 0.890 121.006 120.200 -0.139 0.000 2.158 30 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 30 E C 1.136 177.568 176.600 -0.280 0.000 0.982 30 E CA 0.940 57.236 56.400 -0.173 0.000 0.823 30 E CB 0.314 29.916 29.700 -0.164 0.000 0.766 30 E HN 0.210 nan 8.360 nan 0.000 0.468 31 K N -0.830 119.288 120.400 -0.470 0.000 2.354 31 K HA 0.092 4.411 4.320 -0.002 0.000 0.194 31 K C -0.112 175.839 176.600 -1.081 0.000 1.038 31 K CA 0.113 55.945 56.287 -0.759 0.000 1.052 31 K CB 0.698 32.654 32.500 -0.907 0.000 0.861 31 K HN 0.139 nan 8.250 nan 0.000 0.535 32 H N 0.029 118.859 119.070 -0.399 0.000 2.600 32 H HA 0.080 4.635 4.556 -0.002 0.000 0.224 32 H C 0.582 175.840 175.328 -0.116 0.000 1.413 32 H CA -0.336 55.508 56.048 -0.340 0.000 1.401 32 H CB 0.719 30.092 29.762 -0.648 0.000 1.772 32 H HN 0.064 nan 8.280 nan 0.000 0.528 33 S N -0.203 115.481 115.700 -0.027 0.000 2.474 33 S HA -0.060 4.409 4.470 -0.002 0.000 0.235 33 S C 2.036 176.671 174.600 0.057 0.000 0.997 33 S CA 0.675 58.882 58.200 0.013 0.000 0.949 33 S CB 0.151 63.340 63.200 -0.018 0.000 0.766 33 S HN 0.429 nan 8.310 nan 0.000 0.517 34 A N 1.103 123.964 122.820 0.068 0.000 2.119 34 A HA 0.176 4.495 4.320 -0.002 0.000 0.216 34 A C 0.543 178.192 177.584 0.108 0.000 1.152 34 A CA 0.266 52.346 52.037 0.071 0.000 0.708 34 A CB -0.337 18.697 19.000 0.056 0.000 0.805 34 A HN 0.439 nan 8.150 nan 0.000 0.460 35 D N 1.016 121.523 120.400 0.178 0.000 2.372 35 D HA 0.378 5.017 4.640 -0.002 0.000 0.243 35 D C -0.186 176.228 176.300 0.189 0.000 1.121 35 D CA 0.323 54.463 54.000 0.233 0.000 0.898 35 D CB 0.621 41.705 40.800 0.474 0.000 1.202 35 D HN 0.371 nan 8.370 nan 0.000 0.428 36 E N 0.736 121.020 120.200 0.140 0.000 2.216 36 E HA 0.504 4.853 4.350 -0.002 0.000 0.279 36 E C -0.340 176.335 176.600 0.125 0.000 0.997 36 E CA -0.446 56.021 56.400 0.111 0.000 0.817 36 E CB 1.596 31.340 29.700 0.072 0.000 1.096 36 E HN 0.292 nan 8.360 nan 0.000 0.393 37 I N 2.125 122.760 120.570 0.107 0.000 2.465 37 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 37 I C -0.476 175.673 176.117 0.053 0.000 1.014 37 I CA -0.606 60.733 61.300 0.065 0.000 1.093 37 I CB 2.143 40.181 38.000 0.063 0.000 1.267 37 I HN 0.390 nan 8.210 nan 0.000 0.431 38 T N 5.355 119.912 114.554 0.006 0.000 2.829 38 T HA 0.526 4.875 4.350 -0.002 0.000 0.280 38 T C -0.421 174.215 174.700 -0.108 0.000 0.999 38 T CA -0.476 61.611 62.100 -0.022 0.000 0.983 38 T CB 2.086 70.946 68.868 -0.013 0.000 0.968 38 T HN 0.188 nan 8.240 nan 0.000 0.446 39 V N 3.740 123.609 119.914 -0.076 0.000 2.409 39 V HA 0.551 4.670 4.120 -0.002 0.000 0.291 39 V C 0.070 176.108 176.094 -0.092 0.000 1.020 39 V CA -0.924 61.318 62.300 -0.096 0.000 0.848 39 V CB 1.479 33.264 31.823 -0.063 0.000 0.990 39 V HN 0.712 nan 8.190 nan 0.000 0.430 40 R N 2.891 123.312 120.500 -0.132 0.000 2.310 40 R HA 0.381 4.720 4.340 -0.002 0.000 0.324 40 R C -1.077 175.140 176.300 -0.138 0.000 0.955 40 R CA -0.514 55.514 56.100 -0.121 0.000 0.830 40 R CB 1.029 31.245 30.300 -0.139 0.000 1.154 40 R HN 0.739 nan 8.270 nan 0.000 0.458 41 D N 5.709 126.052 120.400 -0.095 0.000 2.428 41 D HA 0.101 4.740 4.640 -0.002 0.000 0.221 41 D C 0.891 177.144 176.300 -0.077 0.000 1.123 41 D CA -0.272 53.676 54.000 -0.087 0.000 0.869 41 D CB 1.076 41.843 40.800 -0.056 0.000 1.032 41 D HN 0.632 nan 8.370 nan 0.000 0.506 42 L N 2.460 123.618 121.223 -0.108 0.000 2.552 42 L HA 0.041 4.380 4.340 -0.002 0.000 0.227 42 L C 2.091 178.931 176.870 -0.051 0.000 1.146 42 L CA 0.403 55.189 54.840 -0.089 0.000 0.858 42 L CB -0.044 41.925 42.059 -0.151 0.000 0.969 42 L HN 0.362 nan 8.230 nan 0.000 0.451 43 A N -0.015 122.780 122.820 -0.042 0.000 1.901 43 A HA 0.151 4.470 4.320 -0.002 0.000 0.210 43 A C 2.526 180.104 177.584 -0.011 0.000 1.208 43 A CA 0.949 52.977 52.037 -0.015 0.000 0.644 43 A CB -0.435 18.565 19.000 -0.001 0.000 0.863 43 A HN 0.271 nan 8.150 nan 0.000 0.454 44 A N 0.080 122.890 122.820 -0.016 0.000 1.933 44 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 44 A C 0.840 178.419 177.584 -0.009 0.000 1.175 44 A CA 1.267 53.297 52.037 -0.011 0.000 0.628 44 A CB -0.269 18.722 19.000 -0.015 0.000 0.814 44 A HN 0.469 nan 8.150 nan 0.000 0.444 45 N N 0.584 119.277 118.700 -0.012 0.000 2.841 45 N HA 0.281 5.020 4.740 -0.002 0.000 0.257 45 N C -3.165 172.345 175.510 -0.000 0.000 1.396 45 N CA -1.050 51.998 53.050 -0.004 0.000 0.823 45 N CB 1.006 39.492 38.487 -0.003 0.000 1.162 45 N HN 0.200 nan 8.380 nan 0.000 0.503 46 P HA 0.165 nan 4.420 nan 0.000 0.269 46 P C 0.088 177.400 177.300 0.018 0.000 1.209 46 P CA -0.144 62.960 63.100 0.006 0.000 0.776 46 P CB 1.122 32.825 31.700 0.006 0.000 0.876 47 I N 4.189 124.776 120.570 0.027 0.000 2.385 47 I HA 0.263 4.432 4.170 -0.002 0.000 0.294 47 I C -1.687 174.448 176.117 0.030 0.000 0.988 47 I CA -2.921 58.404 61.300 0.041 0.000 1.265 47 I CB 0.421 38.463 38.000 0.070 0.000 1.388 47 I HN 0.236 nan 8.210 nan 0.000 0.480 48 P HA 0.092 nan 4.420 nan 0.000 0.270 48 P C -0.291 177.024 177.300 0.025 0.000 1.223 48 P CA -0.253 62.861 63.100 0.023 0.000 0.785 48 P CB 0.793 32.507 31.700 0.023 0.000 0.923 49 V N 2.604 122.530 119.914 0.021 0.000 2.763 49 V HA -0.112 4.006 4.120 -0.002 0.000 0.306 49 V C 1.109 177.220 176.094 0.027 0.000 1.059 49 V CA 0.009 62.323 62.300 0.023 0.000 1.138 49 V CB 0.069 31.903 31.823 0.019 0.000 0.940 49 V HN 0.414 nan 8.190 nan 0.000 0.489 50 L N 6.411 127.654 121.223 0.033 0.000 2.385 50 L HA 0.373 4.712 4.340 -0.002 0.000 0.281 50 L C 0.024 176.914 176.870 0.033 0.000 1.106 50 L CA 0.267 55.130 54.840 0.038 0.000 0.856 50 L CB 0.070 42.159 42.059 0.050 0.000 1.186 50 L HN 0.909 nan 8.230 nan 0.000 0.453 51 D N 2.461 122.879 120.400 0.030 0.000 2.654 51 D HA 0.404 5.043 4.640 -0.002 0.000 0.255 51 D C 0.986 177.302 176.300 0.027 0.000 1.101 51 D CA -0.180 53.835 54.000 0.025 0.000 1.116 51 D CB 0.607 41.419 40.800 0.020 0.000 1.348 51 D HN 0.345 nan 8.370 nan 0.000 0.609 52 G N -0.778 108.036 108.800 0.023 0.000 2.422 52 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 52 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 52 G C 1.186 176.100 174.900 0.023 0.000 1.146 52 G CA 1.091 46.205 45.100 0.023 0.000 0.769 52 G HN 0.682 nan 8.290 nan 0.000 0.547 53 E N -0.393 119.819 120.200 0.020 0.000 2.047 53 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 53 E C 2.377 178.990 176.600 0.022 0.000 0.987 53 E CA 0.607 57.019 56.400 0.019 0.000 0.799 53 E CB -0.128 29.582 29.700 0.016 0.000 0.752 53 E HN 0.268 nan 8.360 nan 0.000 0.449 54 L N 0.382 121.619 121.223 0.024 0.000 2.093 54 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 54 L C 2.420 179.310 176.870 0.033 0.000 1.085 54 L CA 1.006 55.862 54.840 0.027 0.000 0.755 54 L CB -0.875 41.201 42.059 0.028 0.000 0.904 54 L HN 0.148 nan 8.230 nan 0.000 0.435 55 V N -0.297 119.639 119.914 0.037 0.000 2.626 55 V HA -0.136 3.983 4.120 -0.002 0.000 0.252 55 V C 2.354 178.471 176.094 0.039 0.000 1.067 55 V CA 1.676 64.002 62.300 0.045 0.000 1.081 55 V CB -0.487 31.367 31.823 0.050 0.000 0.686 55 V HN 0.525 nan 8.190 nan 0.000 0.468 56 G N -0.566 108.253 108.800 0.031 0.000 2.422 56 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 56 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 56 G C 1.704 176.618 174.900 0.024 0.000 1.146 56 G CA 0.861 45.976 45.100 0.026 0.000 0.769 56 G HN 0.705 nan 8.290 nan 0.000 0.547 57 A N -0.246 122.587 122.820 0.023 0.000 2.067 57 A HA 0.203 4.522 4.320 -0.002 0.000 0.219 57 A C 2.114 179.710 177.584 0.019 0.000 1.158 57 A CA 1.059 53.108 52.037 0.019 0.000 0.661 57 A CB -0.127 18.885 19.000 0.019 0.000 0.801 57 A HN 0.311 nan 8.150 nan 0.000 0.452 58 L N -2.018 119.221 121.223 0.026 0.000 2.556 58 L HA 0.328 4.667 4.340 -0.002 0.000 0.226 58 L C 1.476 178.363 176.870 0.028 0.000 1.089 58 L CA 1.268 56.124 54.840 0.027 0.000 0.864 58 L CB -0.438 41.645 42.059 0.041 0.000 1.067 58 L HN 0.503 nan 8.230 nan 0.000 0.477 64 P HA 0.702 nan 4.420 nan 0.000 0.281 64 P C -0.826 176.477 177.300 0.006 0.000 1.249 64 P CA -0.388 62.715 63.100 0.005 0.000 0.810 64 P CB 0.648 32.351 31.700 0.004 0.000 1.008 65 L N 0.989 122.216 121.223 0.007 0.000 2.399 65 L HA 0.354 4.693 4.340 -0.002 0.000 0.265 65 L C 1.390 178.265 176.870 0.008 0.000 1.089 65 L CA -0.847 53.997 54.840 0.008 0.000 0.802 65 L CB 0.776 42.840 42.059 0.008 0.000 1.180 65 L HN 0.553 nan 8.230 nan 0.000 0.454 66 T N -2.039 112.520 114.554 0.008 0.000 2.766 66 T HA 0.148 4.497 4.350 -0.002 0.000 0.295 66 T C -1.788 172.917 174.700 0.008 0.000 1.024 66 T CA -1.351 60.753 62.100 0.008 0.000 1.018 66 T CB 0.632 69.506 68.868 0.009 0.000 1.002 66 T HN 0.398 nan 8.240 nan 0.000 0.532 67 P HA -0.143 nan 4.420 nan 0.000 0.214 67 P C 1.828 179.134 177.300 0.009 0.000 1.163 67 P CA 1.045 64.150 63.100 0.008 0.000 0.889 67 P CB -0.031 31.673 31.700 0.007 0.000 0.790 68 R N -0.086 120.420 120.500 0.010 0.000 2.103 68 R HA -0.193 4.146 4.340 -0.002 0.000 0.242 68 R C 2.425 178.733 176.300 0.013 0.000 1.142 68 R CA 1.864 57.970 56.100 0.011 0.000 0.960 68 R CB -0.666 29.641 30.300 0.011 0.000 0.858 68 R HN 0.382 nan 8.270 nan 0.000 0.439 69 Q N -0.388 119.420 119.800 0.012 0.000 2.046 69 Q HA -0.224 4.115 4.340 -0.002 0.000 0.200 69 Q C 2.161 178.169 176.000 0.012 0.000 0.975 69 Q CA 1.539 57.350 55.803 0.013 0.000 0.836 69 Q CB -0.131 28.614 28.738 0.013 0.000 0.896 69 Q HN 0.231 nan 8.270 nan 0.000 0.428 70 Q N 1.194 121.000 119.800 0.011 0.000 2.077 70 Q HA -0.251 4.088 4.340 -0.002 0.000 0.206 70 Q C 1.769 177.775 176.000 0.010 0.000 0.989 70 Q CA 1.988 57.797 55.803 0.009 0.000 0.853 70 Q CB -0.088 28.655 28.738 0.008 0.000 0.907 70 Q HN 0.394 nan 8.270 nan 0.000 0.418 71 E N -1.174 119.032 120.200 0.011 0.000 2.085 71 E HA -0.222 4.127 4.350 -0.002 0.000 0.194 71 E C 1.667 178.276 176.600 0.015 0.000 0.994 71 E CA 1.168 57.576 56.400 0.012 0.000 0.801 71 E CB -0.246 29.462 29.700 0.012 0.000 0.743 71 E HN 0.453 nan 8.360 nan 0.000 0.453 72 A N 1.205 124.034 122.820 0.016 0.000 1.968 72 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 72 A C 2.202 179.796 177.584 0.016 0.000 1.169 72 A CA 0.614 52.662 52.037 0.018 0.000 0.638 72 A CB -0.525 18.487 19.000 0.020 0.000 0.812 72 A HN 0.419 nan 8.150 nan 0.000 0.446 73 L N -0.641 120.591 121.223 0.014 0.000 2.046 73 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 73 L C 2.896 179.772 176.870 0.009 0.000 1.077 73 L CA 1.498 56.345 54.840 0.011 0.000 0.747 73 L CB -0.489 41.575 42.059 0.009 0.000 0.896 73 L HN 0.448 nan 8.230 nan 0.000 0.432 74 A N -0.206 122.620 122.820 0.011 0.000 1.877 74 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 74 A C 2.115 179.709 177.584 0.015 0.000 1.186 74 A CA 1.742 53.785 52.037 0.011 0.000 0.620 74 A CB -0.832 18.175 19.000 0.012 0.000 0.822 74 A HN 0.418 nan 8.150 nan 0.000 0.443 75 L N 0.076 121.310 121.223 0.018 0.000 1.990 75 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 75 L C 2.645 179.527 176.870 0.021 0.000 1.072 75 L CA 2.741 57.595 54.840 0.024 0.000 0.755 75 L CB -0.939 41.136 42.059 0.027 0.000 0.889 75 L HN 0.384 nan 8.230 nan 0.000 0.432 76 S N -0.968 114.739 115.700 0.011 0.000 2.359 76 S HA -0.225 4.244 4.470 -0.002 0.000 0.224 76 S C 1.767 176.366 174.600 -0.002 0.000 1.035 76 S CA 1.635 59.834 58.200 -0.001 0.000 1.018 76 S CB -0.512 62.689 63.200 0.003 0.000 0.876 76 S HN 0.615 nan 8.310 nan 0.000 0.448 77 D N 0.906 121.308 120.400 0.004 0.000 2.123 77 D HA -0.119 4.520 4.640 -0.002 0.000 0.196 77 D C 1.989 178.297 176.300 0.014 0.000 0.992 77 D CA 1.359 55.361 54.000 0.003 0.000 0.833 77 D CB -0.543 40.259 40.800 0.002 0.000 0.954 77 D HN 0.732 nan 8.370 nan 0.000 0.455 78 E N 0.492 120.705 120.200 0.022 0.000 2.051 78 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 78 E C 2.318 178.951 176.600 0.054 0.000 0.991 78 E CA 0.615 57.037 56.400 0.037 0.000 0.799 78 E CB -0.129 29.594 29.700 0.038 0.000 0.748 78 E HN 0.214 nan 8.360 nan 0.000 0.449 79 L N 0.616 121.870 121.223 0.052 0.000 2.046 79 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 79 L C 2.621 179.528 176.870 0.061 0.000 1.077 79 L CA 0.920 55.807 54.840 0.079 0.000 0.747 79 L CB -0.330 41.743 42.059 0.024 0.000 0.896 79 L HN 0.252 nan 8.230 nan 0.000 0.432 80 I N -0.222 120.358 120.570 0.017 0.000 2.252 80 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 80 I C 2.818 178.958 176.117 0.039 0.000 1.102 80 I CA 1.000 62.310 61.300 0.016 0.000 1.385 80 I CB -0.437 37.558 38.000 -0.008 0.000 1.064 80 I HN 0.188 nan 8.210 nan 0.000 0.414 81 A N 0.527 123.370 122.820 0.037 0.000 1.883 81 A HA -0.291 4.028 4.320 -0.002 0.000 0.217 81 A C 2.332 179.961 177.584 0.074 0.000 1.186 81 A CA 2.126 54.186 52.037 0.039 0.000 0.624 81 A CB -0.711 18.307 19.000 0.030 0.000 0.822 81 A HN 0.520 nan 8.150 nan 0.000 0.444 82 E N -0.590 119.678 120.200 0.112 0.000 2.051 82 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 82 E C 1.948 178.711 176.600 0.271 0.000 0.991 82 E CA 1.454 57.974 56.400 0.200 0.000 0.799 82 E CB -0.248 29.556 29.700 0.173 0.000 0.748 82 E HN 0.421 nan 8.360 nan 0.000 0.449 83 L N 1.469 122.803 121.223 0.185 0.000 2.042 83 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 83 L C 2.080 179.032 176.870 0.137 0.000 1.076 83 L CA 1.897 56.839 54.840 0.171 0.000 0.749 83 L CB -0.213 41.944 42.059 0.162 0.000 0.893 83 L HN -0.004 nan 8.230 nan 0.000 0.432 84 K N -0.961 119.493 120.400 0.090 0.000 2.288 84 K HA 0.068 4.387 4.320 -0.002 0.000 0.201 84 K C 1.858 178.477 176.600 0.032 0.000 1.048 84 K CA 0.769 57.082 56.287 0.044 0.000 0.956 84 K CB -0.131 32.377 32.500 0.015 0.000 0.746 84 K HN 0.450 nan 8.250 nan 0.000 0.461 85 A N 0.612 123.459 122.820 0.044 0.000 2.167 85 A HA -0.020 4.299 4.320 -0.002 0.000 0.214 85 A C 0.041 177.513 177.584 -0.187 0.000 1.151 85 A CA 0.659 52.650 52.037 -0.076 0.000 0.735 85 A CB -0.210 18.712 19.000 -0.130 0.000 0.802 85 A HN 0.207 nan 8.150 nan 0.000 0.467 86 H N -1.587 117.476 119.070 -0.011 0.000 2.573 86 H HA 0.400 4.955 4.556 -0.002 0.000 0.351 86 H C 0.032 175.339 175.328 -0.034 0.000 1.163 86 H CA -0.598 55.434 56.048 -0.027 0.000 1.205 86 H CB 1.471 31.209 29.762 -0.040 0.000 1.605 86 H HN 0.096 nan 8.280 nan 0.000 0.525 87 D N 0.802 121.246 120.400 0.073 0.000 2.323 87 D HA 0.045 4.684 4.640 -0.002 0.000 0.218 87 D C -0.154 176.140 176.300 -0.010 0.000 0.973 87 D CA 0.778 54.791 54.000 0.021 0.000 0.890 87 D CB 0.884 41.697 40.800 0.020 0.000 1.011 87 D HN 0.077 nan 8.370 nan 0.000 0.499 88 V N 3.000 122.881 119.914 -0.054 0.000 2.444 88 V HA 0.272 4.390 4.120 -0.002 0.000 0.294 88 V C -0.406 175.573 176.094 -0.192 0.000 1.022 88 V CA -0.676 61.535 62.300 -0.147 0.000 0.850 88 V CB 2.474 34.121 31.823 -0.293 0.000 0.992 88 V HN -0.014 nan 8.190 nan 0.000 0.426 89 I N 5.728 126.186 120.570 -0.187 0.000 2.390 89 I HA 0.398 4.567 4.170 -0.002 0.000 0.283 89 I C -0.188 175.757 176.117 -0.285 0.000 1.016 89 I CA -0.617 60.562 61.300 -0.203 0.000 1.151 89 I CB 1.455 39.394 38.000 -0.102 0.000 1.293 89 I HN 0.230 nan 8.210 nan 0.000 0.458 90 V N 7.615 127.300 119.914 -0.381 0.000 2.364 90 V HA 0.440 4.559 4.120 -0.002 0.000 0.272 90 V C 0.278 176.167 176.094 -0.341 0.000 1.036 90 V CA -0.367 61.649 62.300 -0.473 0.000 0.880 90 V CB 1.656 33.043 31.823 -0.727 0.000 0.991 90 V HN 0.449 nan 8.190 nan 0.000 0.460 91 I N 4.383 124.783 120.570 -0.283 0.000 2.382 91 I HA 0.574 4.743 4.170 -0.002 0.000 0.285 91 I C 0.494 176.489 176.117 -0.203 0.000 1.007 91 I CA -0.523 60.645 61.300 -0.220 0.000 1.142 91 I CB 1.697 39.626 38.000 -0.119 0.000 1.289 91 I HN 0.640 nan 8.210 nan 0.000 0.453 92 A N 5.407 128.106 122.820 -0.203 0.000 2.347 92 A HA 0.713 5.032 4.320 -0.002 0.000 0.287 92 A C 0.393 177.878 177.584 -0.165 0.000 1.199 92 A CA -0.249 51.689 52.037 -0.163 0.000 0.851 92 A CB 0.250 19.163 19.000 -0.144 0.000 1.118 92 A HN 0.830 nan 8.150 nan 0.000 0.525 93 A N 5.664 128.401 122.820 -0.139 0.000 3.105 93 A HA 0.620 4.939 4.320 -0.002 0.000 0.336 93 A C -2.597 174.884 177.584 -0.172 0.000 1.042 93 A CA -1.435 50.519 52.037 -0.139 0.000 0.851 93 A CB 0.135 19.108 19.000 -0.045 0.000 1.068 93 A HN 0.621 nan 8.150 nan 0.000 0.477 94 P HA 0.029 nan 4.420 nan 0.000 0.267 94 P C -0.216 176.781 177.300 -0.506 0.000 1.200 94 P CA 0.124 63.007 63.100 -0.362 0.000 0.772 94 P CB 0.654 32.056 31.700 -0.497 0.000 0.855 95 M N 3.732 123.128 119.600 -0.340 0.000 2.080 95 M HA 0.288 4.767 4.480 -0.002 0.000 0.350 95 M C -1.490 174.701 176.300 -0.182 0.000 1.173 95 M CA -0.498 54.647 55.300 -0.259 0.000 1.052 95 M CB 0.218 32.726 32.600 -0.153 0.000 1.577 95 M HN 0.193 nan 8.290 nan 0.000 0.455 96 Y N 4.226 124.459 120.300 -0.110 0.000 2.328 96 Y HA 0.356 4.904 4.550 -0.002 0.000 0.336 96 Y C 0.292 176.098 175.900 -0.157 0.000 0.960 96 Y CA -1.336 56.688 58.100 -0.127 0.000 1.134 96 Y CB 0.902 39.315 38.460 -0.079 0.000 1.166 96 Y HN 0.817 nan 8.280 nan 0.000 0.464 97 N N 3.529 122.176 118.700 -0.090 0.000 2.725 97 N HA -0.262 4.477 4.740 -0.002 0.000 0.251 97 N C -0.250 175.235 175.510 -0.041 0.000 1.031 97 N CA 1.308 54.279 53.050 -0.132 0.000 0.720 97 N CB -1.447 37.057 38.487 0.029 0.000 0.930 97 N HN 0.834 nan 8.380 nan 0.000 0.543 98 F N -3.440 116.496 119.950 -0.023 0.000 2.871 98 F HA -0.317 4.208 4.527 -0.002 0.000 0.326 98 F C 0.907 176.659 175.800 -0.080 0.000 0.675 98 F CA 1.365 59.316 58.000 -0.081 0.000 1.188 98 F CB -1.938 37.023 39.000 -0.065 0.000 1.567 98 F HN 0.438 nan 8.300 nan 0.000 0.325 99 N N -0.641 118.074 118.700 0.025 0.000 2.890 99 N HA 0.773 5.512 4.740 -0.002 0.000 0.317 99 N C 0.111 175.584 175.510 -0.060 0.000 1.355 99 N CA -0.723 52.306 53.050 -0.035 0.000 0.803 99 N CB 1.385 39.846 38.487 -0.045 0.000 1.465 99 N HN 0.134 nan 8.380 nan 0.000 0.591 100 I N -0.960 119.577 120.570 -0.055 0.000 3.211 100 I HA 0.338 4.507 4.170 -0.002 0.000 0.297 100 I C 0.536 176.587 176.117 -0.111 0.000 1.095 100 I CA -0.811 60.441 61.300 -0.078 0.000 1.239 100 I CB 0.656 38.676 38.000 0.033 0.000 1.455 100 I HN 0.424 nan 8.210 nan 0.000 0.630 101 S N 1.022 116.610 115.700 -0.187 0.000 2.585 101 S HA 0.114 4.583 4.470 -0.002 0.000 0.273 101 S C 0.903 175.490 174.600 -0.022 0.000 1.339 101 S CA -0.163 58.006 58.200 -0.052 0.000 1.028 101 S CB 1.007 64.171 63.200 -0.060 0.000 0.906 101 S HN 0.728 nan 8.310 nan 0.000 0.528 102 T N 2.437 117.014 114.554 0.038 0.000 2.881 102 T HA -0.108 4.240 4.350 -0.002 0.000 0.270 102 T C 1.755 176.443 174.700 -0.020 0.000 1.068 102 T CA 1.707 63.811 62.100 0.007 0.000 1.131 102 T CB -0.380 68.502 68.868 0.024 0.000 0.871 102 T HN 0.670 nan 8.240 nan 0.000 0.479 103 Q N 0.635 120.423 119.800 -0.021 0.000 2.061 103 Q HA -0.024 4.315 4.340 -0.002 0.000 0.204 103 Q C 2.187 178.118 176.000 -0.115 0.000 0.984 103 Q CA 1.077 56.851 55.803 -0.048 0.000 0.846 103 Q CB -0.567 28.151 28.738 -0.034 0.000 0.902 103 Q HN 0.371 nan 8.270 nan 0.000 0.421 104 L N 0.492 121.595 121.223 -0.200 0.000 2.072 104 L HA -0.078 4.261 4.340 -0.002 0.000 0.205 104 L C 1.996 178.589 176.870 -0.463 0.000 1.079 104 L CA 1.807 56.409 54.840 -0.397 0.000 0.752 104 L CB -0.422 41.350 42.059 -0.479 0.000 0.906 104 L HN 0.082 nan 8.230 nan 0.000 0.436 105 K N -0.611 119.642 120.400 -0.245 0.000 2.063 105 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 105 K C 1.843 178.427 176.600 -0.027 0.000 1.048 105 K CA 1.654 57.880 56.287 -0.102 0.000 0.928 105 K CB -0.061 32.434 32.500 -0.008 0.000 0.713 105 K HN 0.373 nan 8.250 nan 0.000 0.442 106 N N 0.002 118.692 118.700 -0.016 0.000 2.188 106 N HA -0.178 4.560 4.740 -0.002 0.000 0.184 106 N C 1.481 177.027 175.510 0.060 0.000 1.018 106 N CA 0.983 54.050 53.050 0.029 0.000 0.858 106 N CB -0.449 38.053 38.487 0.025 0.000 0.989 106 N HN 0.300 nan 8.380 nan 0.000 0.426 107 Y N 0.978 121.223 120.300 -0.091 0.000 2.097 107 Y HA -0.263 4.286 4.550 -0.002 0.000 0.282 107 Y C 1.862 177.825 175.900 0.106 0.000 1.152 107 Y CA 1.634 59.703 58.100 -0.051 0.000 1.136 107 Y CB -0.530 37.829 38.460 -0.170 0.000 0.975 107 Y HN -0.130 nan 8.280 nan 0.000 0.498 108 F N 1.003 120.937 119.950 -0.026 0.000 2.120 108 F HA -0.260 4.266 4.527 -0.002 0.000 0.300 108 F C 2.274 178.046 175.800 -0.045 0.000 1.095 108 F CA 1.665 59.548 58.000 -0.195 0.000 1.249 108 F CB -1.277 37.327 39.000 -0.660 0.000 0.995 108 F HN 0.177 nan 8.300 nan 0.000 0.480 109 D N -0.174 120.323 120.400 0.163 0.000 2.219 109 D HA -0.081 4.557 4.640 -0.002 0.000 0.205 109 D C 2.369 178.734 176.300 0.109 0.000 0.970 109 D CA 0.744 54.828 54.000 0.140 0.000 0.851 109 D CB -0.220 40.640 40.800 0.099 0.000 0.943 109 D HN 0.260 nan 8.370 nan 0.000 0.488 110 L N -0.086 121.167 121.223 0.050 0.000 2.509 110 L HA 0.032 4.371 4.340 -0.002 0.000 0.222 110 L C 2.003 178.869 176.870 -0.007 0.000 1.123 110 L CA 0.158 55.007 54.840 0.014 0.000 0.856 110 L CB 0.338 42.388 42.059 -0.015 0.000 0.985 110 L HN -0.092 nan 8.230 nan 0.000 0.456 111 V N -0.038 119.870 119.914 -0.010 0.000 2.992 111 V HA 0.160 4.279 4.120 -0.002 0.000 0.250 111 V C 1.281 177.458 176.094 0.139 0.000 1.090 111 V CA 0.494 62.791 62.300 -0.004 0.000 1.101 111 V CB 0.241 31.985 31.823 -0.132 0.000 0.743 111 V HN 0.304 nan 8.190 nan 0.000 0.468 112 A N 1.565 124.545 122.820 0.267 0.000 2.343 112 A HA 0.611 4.930 4.320 -0.002 0.000 0.305 112 A C 0.192 177.995 177.584 0.365 0.000 1.308 112 A CA 0.001 52.261 52.037 0.371 0.000 0.949 112 A CB -0.213 19.056 19.000 0.449 0.000 1.148 112 A HN 0.480 nan 8.150 nan 0.000 0.545 113 R N 2.105 122.748 120.500 0.239 0.000 2.515 113 R HA 0.499 4.838 4.340 -0.002 0.000 0.291 113 R C -0.248 175.665 176.300 -0.644 0.000 1.046 113 R CA -0.467 55.606 56.100 -0.044 0.000 0.914 113 R CB 2.088 32.358 30.300 -0.050 0.000 1.191 113 R HN 0.836 nan 8.270 nan 0.000 0.435 114 A N 1.193 123.533 122.820 -0.799 0.000 2.531 114 A HA 0.402 4.720 4.320 -0.002 0.000 0.236 114 A C 1.373 178.601 177.584 -0.592 0.000 1.062 114 A CA 1.024 52.350 52.037 -1.185 0.000 0.760 114 A CB -0.199 18.637 19.000 -0.274 0.000 0.995 114 A HN 1.031 nan 8.150 nan 0.000 0.501 115 G N 0.412 108.876 108.800 -0.561 0.000 2.205 115 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.269 115 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.269 115 G C 0.653 175.395 174.900 -0.263 0.000 0.977 115 G CA 1.099 46.016 45.100 -0.305 0.000 0.652 115 G HN 1.355 nan 8.290 nan 0.000 0.539 116 V N -0.529 119.185 119.914 -0.332 0.000 3.134 116 V HA 0.161 4.279 4.120 -0.002 0.000 0.222 116 V C 2.398 178.378 176.094 -0.191 0.000 1.247 116 V CA 2.236 64.412 62.300 -0.208 0.000 1.281 116 V CB 0.061 31.790 31.823 -0.157 0.000 1.169 116 V HN 0.637 nan 8.190 nan 0.000 0.512 117 T N -0.830 113.594 114.554 -0.218 0.000 3.040 117 T HA 0.366 4.715 4.350 -0.002 0.000 0.250 117 T C 0.002 174.653 174.700 -0.083 0.000 1.058 117 T CA 0.101 62.140 62.100 -0.102 0.000 0.988 117 T CB -0.146 68.720 68.868 -0.002 0.000 0.993 117 T HN 0.434 nan 8.240 nan 0.000 0.519 118 F N 0.283 120.065 119.950 -0.280 0.000 2.711 118 F HA 0.832 5.358 4.527 -0.001 0.000 0.313 118 F C -1.198 174.372 175.800 -0.383 0.000 1.141 118 F CA -1.767 55.971 58.000 -0.437 0.000 0.941 118 F CB 1.297 39.830 39.000 -0.779 0.000 1.349 118 F HN 0.137 nan 8.300 nan 0.000 0.464 119 R N 0.152 120.496 120.500 -0.260 0.000 2.740 119 R HA 0.605 4.944 4.340 -0.002 0.000 0.273 119 R C -2.399 173.778 176.300 -0.205 0.000 0.998 119 R CA -0.996 54.937 56.100 -0.279 0.000 0.900 119 R CB 1.452 31.655 30.300 -0.161 0.000 1.223 119 R HN 0.697 nan 8.270 nan 0.000 0.466 120 Y N 0.791 121.128 120.300 0.061 0.000 2.304 120 Y HA 0.412 4.961 4.550 -0.002 0.000 0.328 120 Y C 0.927 176.843 175.900 0.026 0.000 1.123 120 Y CA 0.278 58.422 58.100 0.073 0.000 1.218 120 Y CB 1.882 40.395 38.460 0.088 0.000 1.207 120 Y HN 0.845 nan 8.280 nan 0.000 0.495 121 T N -1.988 112.668 114.554 0.171 0.000 2.864 121 T HA 0.261 4.610 4.350 -0.002 0.000 0.289 121 T C 0.887 175.640 174.700 0.090 0.000 1.082 121 T CA -0.746 61.411 62.100 0.095 0.000 1.009 121 T CB 1.630 70.523 68.868 0.041 0.000 1.234 121 T HN 0.733 nan 8.240 nan 0.000 0.526 122 E N 0.425 120.658 120.200 0.055 0.000 2.070 122 E HA -0.210 4.139 4.350 -0.002 0.000 0.197 122 E C 1.304 177.930 176.600 0.044 0.000 1.004 122 E CA 1.780 58.206 56.400 0.043 0.000 0.805 122 E CB -0.155 29.561 29.700 0.027 0.000 0.744 122 E HN 0.643 nan 8.360 nan 0.000 0.451 123 N N -0.171 118.552 118.700 0.038 0.000 2.398 123 N HA 0.097 4.836 4.740 -0.002 0.000 0.188 123 N C 0.607 176.142 175.510 0.042 0.000 1.122 123 N CA 0.808 53.877 53.050 0.032 0.000 0.866 123 N CB 1.449 39.948 38.487 0.019 0.000 0.970 123 N HN 0.245 nan 8.380 nan 0.000 0.462 124 G N 1.059 109.897 108.800 0.064 0.000 2.362 124 G HA2 0.006 3.965 3.960 -0.002 0.000 0.288 124 G HA3 0.006 3.965 3.960 -0.002 0.000 0.288 124 G C -3.307 171.653 174.900 0.100 0.000 1.305 124 G CA -0.929 44.226 45.100 0.092 0.000 0.910 124 G HN -0.142 nan 8.290 nan 0.000 0.518 125 P HA 0.505 nan 4.420 nan 0.000 0.277 125 P C -0.734 176.462 177.300 -0.172 0.000 1.240 125 P CA 0.207 63.268 63.100 -0.065 0.000 0.798 125 P CB 1.744 33.365 31.700 -0.131 0.000 0.979 126 E N -0.195 119.866 120.200 -0.232 0.000 2.314 126 E HA 0.560 4.909 4.350 -0.002 0.000 0.272 126 E C -0.344 176.095 176.600 -0.268 0.000 0.884 126 E CA -0.892 55.376 56.400 -0.220 0.000 0.753 126 E CB 1.644 31.270 29.700 -0.124 0.000 1.213 126 E HN 0.533 nan 8.360 nan 0.000 0.432 127 G N 1.967 110.606 108.800 -0.267 0.000 2.444 127 G HA2 0.326 4.285 3.960 -0.002 0.000 0.268 127 G HA3 0.326 4.285 3.960 -0.002 0.000 0.268 127 G C 0.328 175.132 174.900 -0.160 0.000 1.203 127 G CA -0.307 44.642 45.100 -0.253 0.000 0.835 127 G HN 0.519 nan 8.290 nan 0.000 0.543 128 L N 1.336 122.477 121.223 -0.138 0.000 2.664 128 L HA 0.151 4.490 4.340 -0.002 0.000 0.233 128 L C 0.299 177.119 176.870 -0.083 0.000 1.113 128 L CA 0.018 54.793 54.840 -0.108 0.000 0.896 128 L CB 0.574 42.563 42.059 -0.117 0.000 1.163 128 L HN 0.196 nan 8.230 nan 0.000 0.497 129 V N 1.354 121.218 119.914 -0.083 0.000 2.322 129 V HA 0.161 4.280 4.120 -0.002 0.000 0.258 129 V C 0.517 176.578 176.094 -0.056 0.000 1.074 129 V CA -0.198 62.068 62.300 -0.056 0.000 0.909 129 V CB 0.237 32.034 31.823 -0.044 0.000 1.090 129 V HN 0.302 nan 8.190 nan 0.000 0.486 130 T N 0.443 114.970 114.554 -0.045 0.000 2.940 130 T HA 0.696 5.045 4.350 -0.002 0.000 0.288 130 T C 0.987 175.670 174.700 -0.029 0.000 1.033 130 T CA -0.026 62.049 62.100 -0.042 0.000 1.033 130 T CB 1.789 70.632 68.868 -0.041 0.000 1.079 130 T HN 1.305 nan 8.240 nan 0.000 0.496 131 G N 0.880 109.665 108.800 -0.025 0.000 2.148 131 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.254 131 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.254 131 G C -0.058 174.834 174.900 -0.013 0.000 0.981 131 G CA -0.103 44.988 45.100 -0.016 0.000 0.670 131 G HN 0.764 nan 8.290 nan 0.000 0.528 132 K N 0.342 120.730 120.400 -0.020 0.000 2.098 132 K HA 0.648 4.967 4.320 -0.002 0.000 0.258 132 K C 0.300 176.884 176.600 -0.027 0.000 0.973 132 K CA -0.490 55.784 56.287 -0.020 0.000 0.898 132 K CB 1.237 33.723 32.500 -0.023 0.000 1.057 132 K HN 0.283 nan 8.250 nan 0.000 0.447 133 K N 0.977 121.357 120.400 -0.032 0.000 2.413 133 K HA 0.583 4.902 4.320 -0.002 0.000 0.257 133 K C -0.806 175.746 176.600 -0.081 0.000 0.946 133 K CA -0.759 55.506 56.287 -0.038 0.000 0.823 133 K CB 2.233 34.730 32.500 -0.005 0.000 1.109 133 K HN 0.677 nan 8.250 nan 0.000 0.427 134 A N 3.420 126.175 122.820 -0.108 0.000 2.320 134 A HA 0.780 5.099 4.320 -0.002 0.000 0.334 134 A C -0.705 176.752 177.584 -0.212 0.000 1.147 134 A CA -0.732 51.205 52.037 -0.166 0.000 0.820 134 A CB 0.443 19.341 19.000 -0.169 0.000 1.218 134 A HN 0.641 nan 8.150 nan 0.000 0.482 135 I N 1.237 121.644 120.570 -0.271 0.000 2.478 135 I HA 0.358 4.527 4.170 -0.002 0.000 0.287 135 I C -0.636 175.271 176.117 -0.349 0.000 1.042 135 I CA -0.330 60.792 61.300 -0.296 0.000 1.067 135 I CB 2.086 39.920 38.000 -0.278 0.000 1.233 135 I HN 0.276 nan 8.210 nan 0.000 0.431 136 V N 7.048 126.713 119.914 -0.415 0.000 2.394 136 V HA 0.456 4.575 4.120 -0.002 0.000 0.282 136 V C 0.048 176.001 176.094 -0.234 0.000 1.031 136 V CA -0.438 61.657 62.300 -0.341 0.000 0.881 136 V CB 1.603 33.166 31.823 -0.433 0.000 0.982 136 V HN 0.474 nan 8.190 nan 0.000 0.451 137 I N 4.413 124.877 120.570 -0.177 0.000 2.330 137 I HA 0.337 4.506 4.170 -0.002 0.000 0.286 137 I C 0.110 176.166 176.117 -0.102 0.000 1.025 137 I CA 0.100 61.331 61.300 -0.115 0.000 1.197 137 I CB 1.593 39.542 38.000 -0.085 0.000 1.358 137 I HN 0.571 nan 8.210 nan 0.000 0.467 138 T N 4.875 119.361 114.554 -0.113 0.000 2.809 138 T HA 0.510 4.859 4.350 -0.002 0.000 0.284 138 T C -0.299 174.402 174.700 0.002 0.000 0.992 138 T CA -0.504 61.547 62.100 -0.082 0.000 0.957 138 T CB 0.771 69.576 68.868 -0.105 0.000 0.942 138 T HN 0.596 nan 8.240 nan 0.000 0.439 139 S N 4.762 120.468 115.700 0.009 0.000 2.501 139 S HA 0.904 5.373 4.470 -0.002 0.000 0.301 139 S C -0.702 173.942 174.600 0.074 0.000 1.096 139 S CA -1.099 57.138 58.200 0.061 0.000 1.063 139 S CB 1.693 64.919 63.200 0.042 0.000 1.042 139 S HN 0.731 nan 8.310 nan 0.000 0.494 140 R N 0.268 120.847 120.500 0.132 0.000 2.584 140 R HA 0.586 4.925 4.340 -0.002 0.000 0.276 140 R C 1.232 177.641 176.300 0.180 0.000 1.046 140 R CA -0.241 55.956 56.100 0.161 0.000 0.906 140 R CB 1.093 31.550 30.300 0.262 0.000 1.215 140 R HN 0.785 nan 8.270 nan 0.000 0.449 141 G N 1.364 110.268 108.800 0.174 0.000 2.459 141 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.217 141 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.217 141 G C 0.665 175.744 174.900 0.298 0.000 1.183 141 G CA 0.898 46.109 45.100 0.186 0.000 0.776 141 G HN 0.604 nan 8.290 nan 0.000 0.552 142 G N -0.756 108.232 108.800 0.313 0.000 2.508 142 G HA2 0.486 4.445 3.960 -0.002 0.000 0.278 142 G HA3 0.486 4.445 3.960 -0.002 0.000 0.278 142 G C -0.757 174.136 174.900 -0.012 0.000 1.389 142 G CA -0.807 44.410 45.100 0.195 0.000 1.050 142 G HN 0.248 nan 8.290 nan 0.000 0.522 143 I N 0.250 120.621 120.570 -0.332 0.000 2.420 143 I HA 0.312 4.481 4.170 -0.002 0.000 0.282 143 I C -0.039 175.834 176.117 -0.406 0.000 1.019 143 I CA -0.491 60.648 61.300 -0.268 0.000 1.130 143 I CB 1.550 39.398 38.000 -0.253 0.000 1.262 143 I HN 0.577 nan 8.210 nan 0.000 0.454 144 H N 3.853 122.927 119.070 0.006 0.000 3.241 144 H HA 0.155 4.710 4.556 -0.001 0.000 0.260 144 H C 0.627 175.929 175.328 -0.044 0.000 1.084 144 H CA -0.293 55.770 56.048 0.024 0.000 1.203 144 H CB 0.714 30.538 29.762 0.103 0.000 1.524 144 H HN 0.443 nan 8.280 nan 0.000 0.521 145 K N 2.360 122.731 120.400 -0.049 0.000 2.511 145 K HA -0.119 4.200 4.320 -0.002 0.000 0.280 145 K C -0.197 176.287 176.600 -0.194 0.000 1.008 145 K CA 0.602 56.715 56.287 -0.290 0.000 1.050 145 K CB 0.251 32.328 32.500 -0.706 0.000 0.889 145 K HN 0.167 nan 8.250 nan 0.000 0.484 146 D N 0.971 121.276 120.400 -0.157 0.000 3.059 146 D HA -0.157 4.482 4.640 -0.002 0.000 0.220 146 D C 0.079 176.350 176.300 -0.049 0.000 1.169 146 D CA 1.549 55.492 54.000 -0.096 0.000 0.902 146 D CB -1.287 39.446 40.800 -0.111 0.000 1.116 146 D HN 0.732 nan 8.370 nan 0.000 0.417 147 G N -0.239 108.550 108.800 -0.019 0.000 2.537 147 G HA2 0.565 4.524 3.960 -0.002 0.000 0.323 147 G HA3 0.565 4.524 3.960 -0.002 0.000 0.323 147 G C -1.515 173.404 174.900 0.032 0.000 1.207 147 G CA -0.869 44.234 45.100 0.006 0.000 0.976 147 G HN -0.167 nan 8.290 nan 0.000 0.487 148 P HA -0.036 nan 4.420 nan 0.000 0.226 148 P C 1.475 178.793 177.300 0.031 0.000 1.153 148 P CA 1.268 64.379 63.100 0.019 0.000 0.777 148 P CB 0.127 31.827 31.700 -0.001 0.000 0.794 149 T N -4.814 109.796 114.554 0.093 0.000 3.107 149 T HA 0.048 4.397 4.350 -0.002 0.000 0.249 149 T C 0.571 175.370 174.700 0.164 0.000 1.096 149 T CA -0.099 62.079 62.100 0.130 0.000 1.012 149 T CB -0.500 68.567 68.868 0.331 0.000 0.977 149 T HN -0.122 nan 8.240 nan 0.000 0.527 150 D N 1.514 121.997 120.400 0.138 0.000 2.500 150 D HA 0.204 4.843 4.640 -0.002 0.000 0.219 150 D C 0.855 177.202 176.300 0.079 0.000 1.137 150 D CA -0.772 53.295 54.000 0.110 0.000 0.946 150 D CB 0.270 41.152 40.800 0.138 0.000 1.022 150 D HN 0.026 nan 8.370 nan 0.000 0.518 151 L N 3.028 124.297 121.223 0.076 0.000 2.341 151 L HA 0.015 4.354 4.340 -0.002 0.000 0.214 151 L C 2.335 179.281 176.870 0.127 0.000 1.115 151 L CA 0.366 55.252 54.840 0.076 0.000 0.820 151 L CB -0.976 41.108 42.059 0.041 0.000 0.944 151 L HN 0.269 nan 8.230 nan 0.000 0.452 152 V N 0.081 120.071 119.914 0.125 0.000 2.255 152 V HA -0.305 3.814 4.120 -0.002 0.000 0.247 152 V C 2.592 178.818 176.094 0.221 0.000 1.051 152 V CA 2.289 64.705 62.300 0.194 0.000 1.018 152 V CB -0.777 31.118 31.823 0.120 0.000 0.641 152 V HN 0.421 nan 8.190 nan 0.000 0.445 153 T N 0.945 115.552 114.554 0.088 0.000 2.622 153 T HA -0.104 4.245 4.350 -0.002 0.000 0.266 153 T C 0.020 174.700 174.700 -0.032 0.000 1.047 153 T CA 2.147 64.171 62.100 -0.128 0.000 1.159 153 T CB -1.387 67.319 68.868 -0.271 0.000 0.863 153 T HN 0.503 nan 8.240 nan 0.000 0.422 154 P HA -0.108 nan 4.420 nan 0.000 0.220 154 P C 1.234 178.628 177.300 0.156 0.000 1.148 154 P CA 1.110 64.256 63.100 0.076 0.000 0.803 154 P CB -0.184 31.553 31.700 0.061 0.000 0.782 155 Y N 1.205 121.550 120.300 0.075 0.000 2.200 155 Y HA -0.127 4.422 4.550 -0.002 0.000 0.290 155 Y C 2.281 178.270 175.900 0.147 0.000 1.137 155 Y CA 1.297 59.453 58.100 0.094 0.000 1.163 155 Y CB -1.265 37.245 38.460 0.084 0.000 0.988 155 Y HN -0.254 nan 8.280 nan 0.000 0.518 156 L N -0.708 120.533 121.223 0.030 0.000 2.093 156 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 156 L C 2.577 179.485 176.870 0.063 0.000 1.085 156 L CA 1.499 56.324 54.840 -0.025 0.000 0.755 156 L CB -0.704 41.506 42.059 0.252 0.000 0.904 156 L HN 0.141 nan 8.230 nan 0.000 0.435 157 S N -0.902 114.924 115.700 0.209 0.000 2.368 157 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 157 S C 2.011 176.638 174.600 0.045 0.000 1.030 157 S CA 1.831 60.138 58.200 0.177 0.000 0.999 157 S CB -0.277 63.051 63.200 0.214 0.000 0.844 157 S HN 0.439 nan 8.310 nan 0.000 0.459 158 T N 1.603 116.172 114.554 0.024 0.000 2.674 158 T HA -0.053 4.296 4.350 -0.002 0.000 0.265 158 T C 1.453 176.107 174.700 -0.077 0.000 1.039 158 T CA 1.321 63.417 62.100 -0.006 0.000 1.150 158 T CB -0.435 68.451 68.868 0.030 0.000 0.864 158 T HN 0.429 nan 8.240 nan 0.000 0.427 159 F N 1.541 121.307 119.950 -0.306 0.000 2.113 159 F HA 0.020 4.546 4.527 -0.002 0.000 0.297 159 F C 1.957 177.572 175.800 -0.309 0.000 1.103 159 F CA 1.126 58.877 58.000 -0.415 0.000 1.248 159 F CB -0.482 38.026 39.000 -0.820 0.000 0.999 159 F HN 0.031 nan 8.300 nan 0.000 0.475 160 L N 0.015 121.093 121.223 -0.241 0.000 2.017 160 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 160 L C 2.836 179.578 176.870 -0.213 0.000 1.073 160 L CA 1.437 56.144 54.840 -0.222 0.000 0.745 160 L CB -1.628 40.379 42.059 -0.087 0.000 0.894 160 L HN 0.355 nan 8.230 nan 0.000 0.432 161 G N -0.453 108.267 108.800 -0.134 0.000 2.440 161 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.218 161 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.218 161 G C 1.506 176.325 174.900 -0.134 0.000 1.154 161 G CA 0.673 45.714 45.100 -0.099 0.000 0.767 161 G HN 0.289 nan 8.290 nan 0.000 0.552 162 F N 2.259 122.014 119.950 -0.325 0.000 2.120 162 F HA -0.142 4.384 4.527 -0.002 0.000 0.300 162 F C 2.372 177.946 175.800 -0.376 0.000 1.095 162 F CA 1.823 59.588 58.000 -0.391 0.000 1.249 162 F CB -0.050 38.635 39.000 -0.525 0.000 0.995 162 F HN 0.268 nan 8.300 nan 0.000 0.480 163 I N -3.020 117.313 120.570 -0.395 0.000 3.793 163 I HA 0.428 4.597 4.170 -0.002 0.000 0.315 163 I C 1.440 177.424 176.117 -0.221 0.000 1.275 163 I CA 0.817 61.923 61.300 -0.323 0.000 1.214 163 I CB -0.267 37.565 38.000 -0.280 0.000 1.018 163 I HN 0.236 nan 8.210 nan 0.000 0.439 164 G N 2.052 110.727 108.800 -0.207 0.000 2.229 164 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.189 164 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.189 164 G C 0.101 174.939 174.900 -0.104 0.000 1.000 164 G CA -0.224 44.790 45.100 -0.144 0.000 0.663 164 G HN 0.341 nan 8.290 nan 0.000 0.493 165 I N 3.545 124.050 120.570 -0.109 0.000 2.241 165 I HA 0.232 4.401 4.170 -0.002 0.000 0.294 165 I C 1.760 177.835 176.117 -0.070 0.000 1.145 165 I CA 0.606 61.859 61.300 -0.079 0.000 1.261 165 I CB 0.653 38.610 38.000 -0.073 0.000 1.475 165 I HN 0.249 nan 8.210 nan 0.000 0.533 166 T N -1.033 113.489 114.554 -0.052 0.000 3.037 166 T HA 0.023 4.372 4.350 -0.002 0.000 0.251 166 T C 0.631 175.322 174.700 -0.015 0.000 1.079 166 T CA -0.082 62.000 62.100 -0.030 0.000 1.067 166 T CB 0.085 68.938 68.868 -0.026 0.000 0.948 166 T HN 0.332 nan 8.240 nan 0.000 0.496 167 D N 1.938 122.323 120.400 -0.026 0.000 2.456 167 D HA 0.406 5.045 4.640 -0.002 0.000 0.219 167 D C -1.078 175.189 176.300 -0.056 0.000 1.126 167 D CA -0.428 53.560 54.000 -0.020 0.000 0.890 167 D CB 0.885 41.676 40.800 -0.013 0.000 1.025 167 D HN 0.093 nan 8.370 nan 0.000 0.511 168 V N 4.182 124.055 119.914 -0.068 0.000 2.588 168 V HA 0.413 4.532 4.120 -0.002 0.000 0.304 168 V C 0.030 176.013 176.094 -0.185 0.000 1.042 168 V CA -0.909 61.274 62.300 -0.196 0.000 0.877 168 V CB 2.110 33.764 31.823 -0.282 0.000 0.996 168 V HN 0.290 nan 8.190 nan 0.000 0.425 169 K N 3.706 123.959 120.400 -0.245 0.000 2.221 169 K HA 0.682 5.001 4.320 -0.002 0.000 0.258 169 K C -1.466 174.961 176.600 -0.289 0.000 0.944 169 K CA -0.375 55.846 56.287 -0.111 0.000 0.823 169 K CB 2.015 34.510 32.500 -0.008 0.000 1.113 169 K HN 0.457 nan 8.250 nan 0.000 0.431 170 F N 1.469 121.412 119.950 -0.011 0.000 2.443 170 F HA 0.344 4.870 4.527 -0.001 0.000 0.335 170 F C -0.048 175.670 175.800 -0.136 0.000 1.104 170 F CA -0.873 57.024 58.000 -0.173 0.000 1.013 170 F CB 1.570 40.414 39.000 -0.259 0.000 1.136 170 F HN 0.044 nan 8.300 nan 0.000 0.470 171 V N 4.682 124.550 119.914 -0.076 0.000 2.409 171 V HA 0.374 4.493 4.120 -0.002 0.000 0.291 171 V C -0.657 175.381 176.094 -0.093 0.000 1.020 171 V CA -0.884 61.434 62.300 0.030 0.000 0.848 171 V CB 1.169 33.030 31.823 0.063 0.000 0.990 171 V HN 0.464 nan 8.190 nan 0.000 0.430 172 F N 2.788 122.818 119.950 0.134 0.000 2.443 172 F HA 0.760 5.287 4.527 0.000 0.000 0.335 172 F C 0.488 176.338 175.800 0.083 0.000 1.104 172 F CA -0.585 57.480 58.000 0.108 0.000 1.013 172 F CB 1.918 40.974 39.000 0.093 0.000 1.136 172 F HN 0.505 nan 8.300 nan 0.000 0.470 173 A N 3.482 126.455 122.820 0.256 0.000 2.483 173 A HA 0.557 4.876 4.320 -0.002 0.000 0.308 173 A C -0.629 177.064 177.584 0.180 0.000 1.291 173 A CA -0.575 51.566 52.037 0.175 0.000 0.774 173 A CB 0.254 19.325 19.000 0.117 0.000 1.134 173 A HN 0.765 nan 8.150 nan 0.000 0.471 174 E N 0.316 120.618 120.200 0.171 0.000 2.249 174 E HA 0.604 4.952 4.350 -0.002 0.000 0.263 174 E C 0.648 177.313 176.600 0.107 0.000 0.950 174 E CA -0.596 55.895 56.400 0.150 0.000 0.827 174 E CB 1.589 31.362 29.700 0.122 0.000 1.220 174 E HN 1.321 nan 8.360 nan 0.000 0.411 175 G N 1.522 110.393 108.800 0.119 0.000 2.198 175 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.260 175 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.260 175 G C 0.723 175.766 174.900 0.239 0.000 1.025 175 G CA 0.129 45.326 45.100 0.162 0.000 0.769 175 G HN 0.451 nan 8.290 nan 0.000 0.507 176 I N 0.238 120.923 120.570 0.192 0.000 2.264 176 I HA -0.165 4.004 4.170 -0.002 0.000 0.248 176 I C 2.879 179.072 176.117 0.126 0.000 1.111 176 I CA 2.038 63.421 61.300 0.139 0.000 1.382 176 I CB -1.219 36.851 38.000 0.116 0.000 1.060 176 I HN 0.492 nan 8.210 nan 0.000 0.418 177 A N -1.160 121.748 122.820 0.147 0.000 2.238 177 A HA -0.077 4.242 4.320 -0.002 0.000 0.208 177 A C 1.309 178.736 177.584 -0.263 0.000 1.177 177 A CA 0.271 52.273 52.037 -0.059 0.000 0.804 177 A CB -0.670 18.250 19.000 -0.132 0.000 0.823 177 A HN 0.414 nan 8.150 nan 0.000 0.482 178 Y N 0.236 120.545 120.300 0.015 0.000 2.583 178 Y HA 0.415 4.964 4.550 -0.001 0.000 0.294 178 Y C 1.418 177.323 175.900 0.008 0.000 1.170 178 Y CA 0.210 58.315 58.100 0.008 0.000 1.265 178 Y CB -0.222 38.240 38.460 0.004 0.000 1.119 178 Y HN 0.465 nan 8.280 nan 0.000 0.522 179 G N 0.223 109.059 108.800 0.060 0.000 2.710 179 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.668 179 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.668 179 G C -2.171 172.761 174.900 0.053 0.000 1.320 179 G CA -0.755 44.370 45.100 0.041 0.000 0.860 179 G HN 0.087 nan 8.290 nan 0.000 0.538 180 P HA 0.085 nan 4.420 nan 0.000 0.217 180 P C 1.530 178.851 177.300 0.036 0.000 1.151 180 P CA 1.646 64.765 63.100 0.033 0.000 0.828 180 P CB 0.092 31.806 31.700 0.023 0.000 0.788 181 E N -0.953 119.269 120.200 0.037 0.000 2.051 181 E HA -0.125 4.224 4.350 -0.002 0.000 0.192 181 E C 2.055 178.679 176.600 0.039 0.000 0.991 181 E CA 1.315 57.735 56.400 0.033 0.000 0.799 181 E CB -0.654 29.063 29.700 0.029 0.000 0.748 181 E HN 0.109 nan 8.360 nan 0.000 0.449 182 M N -0.013 119.621 119.600 0.057 0.000 2.175 182 M HA -0.046 4.433 4.480 -0.002 0.000 0.264 182 M C 2.350 178.692 176.300 0.071 0.000 1.063 182 M CA 1.400 56.740 55.300 0.067 0.000 1.119 182 M CB -0.854 31.813 32.600 0.112 0.000 1.377 182 M HN 0.183 nan 8.290 nan 0.000 0.415 183 A N 0.254 123.117 122.820 0.073 0.000 1.898 183 A HA 0.069 4.388 4.320 -0.002 0.000 0.216 183 A C 2.454 180.066 177.584 0.046 0.000 1.181 183 A CA 1.824 53.901 52.037 0.067 0.000 0.620 183 A CB -0.870 18.166 19.000 0.061 0.000 0.819 183 A HN 0.451 nan 8.150 nan 0.000 0.442 184 A N 0.153 122.995 122.820 0.036 0.000 1.873 184 A HA -0.253 4.065 4.320 -0.002 0.000 0.218 184 A C 2.136 179.731 177.584 0.019 0.000 1.193 184 A CA 2.271 54.321 52.037 0.021 0.000 0.629 184 A CB -0.608 18.403 19.000 0.017 0.000 0.826 184 A HN 0.562 nan 8.150 nan 0.000 0.447 185 K N -0.440 119.976 120.400 0.025 0.000 2.074 185 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 185 K C 2.135 178.755 176.600 0.033 0.000 1.048 185 K CA 1.513 57.815 56.287 0.025 0.000 0.926 185 K CB -0.374 32.140 32.500 0.023 0.000 0.713 185 K HN 0.403 nan 8.250 nan 0.000 0.444 186 A N 0.882 123.729 122.820 0.045 0.000 1.902 186 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 186 A C 2.105 179.720 177.584 0.051 0.000 1.181 186 A CA 1.411 53.486 52.037 0.062 0.000 0.623 186 A CB -0.479 18.568 19.000 0.078 0.000 0.818 186 A HN 0.393 nan 8.150 nan 0.000 0.443 187 Q N -0.651 119.165 119.800 0.027 0.000 2.083 187 Q HA -0.112 4.227 4.340 -0.002 0.000 0.198 187 Q C 2.504 178.486 176.000 -0.031 0.000 0.969 187 Q CA 1.623 57.423 55.803 -0.004 0.000 0.838 187 Q CB -0.434 28.292 28.738 -0.020 0.000 0.900 187 Q HN 0.664 nan 8.270 nan 0.000 0.436 188 S N 0.782 116.472 115.700 -0.017 0.000 2.371 188 S HA -0.135 4.334 4.470 -0.002 0.000 0.224 188 S C 1.339 175.941 174.600 0.003 0.000 1.029 188 S CA 1.294 59.479 58.200 -0.025 0.000 0.978 188 S CB -0.010 63.184 63.200 -0.010 0.000 0.833 188 S HN 0.218 nan 8.310 nan 0.000 0.466 189 D N 1.476 121.893 120.400 0.029 0.000 2.117 189 D HA 0.026 4.665 4.640 -0.002 0.000 0.197 189 D C 2.195 178.544 176.300 0.082 0.000 0.987 189 D CA 1.363 55.397 54.000 0.057 0.000 0.829 189 D CB -0.617 40.223 40.800 0.067 0.000 0.961 189 D HN 0.490 nan 8.370 nan 0.000 0.460 190 A N 0.740 123.608 122.820 0.080 0.000 1.898 190 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 190 A C 2.052 179.701 177.584 0.109 0.000 1.181 190 A CA 1.249 53.350 52.037 0.108 0.000 0.620 190 A CB -0.295 18.763 19.000 0.097 0.000 0.819 190 A HN 0.100 nan 8.150 nan 0.000 0.442 191 K N -0.351 120.064 120.400 0.025 0.000 2.057 191 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 191 K C 2.306 178.985 176.600 0.131 0.000 1.049 191 K CA 1.054 57.333 56.287 -0.014 0.000 0.931 191 K CB -0.281 31.998 32.500 -0.367 0.000 0.714 191 K HN 0.440 nan 8.250 nan 0.000 0.440 192 A N 1.457 124.328 122.820 0.084 0.000 1.898 192 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 192 A C 2.358 180.018 177.584 0.127 0.000 1.181 192 A CA 1.788 53.884 52.037 0.099 0.000 0.620 192 A CB -0.656 18.385 19.000 0.068 0.000 0.819 192 A HN 0.331 nan 8.150 nan 0.000 0.442 193 A N -0.015 122.888 122.820 0.138 0.000 1.908 193 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 193 A C 2.123 179.822 177.584 0.192 0.000 1.181 193 A CA 1.625 53.758 52.037 0.160 0.000 0.627 193 A CB -0.637 18.467 19.000 0.173 0.000 0.818 193 A HN 0.505 nan 8.150 nan 0.000 0.445 194 I N -0.155 120.558 120.570 0.238 0.000 2.226 194 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 194 I C 1.878 178.111 176.117 0.194 0.000 1.100 194 I CA 1.493 62.970 61.300 0.296 0.000 1.374 194 I CB -0.432 37.821 38.000 0.421 0.000 1.057 194 I HN 0.260 nan 8.210 nan 0.000 0.413 195 D N 0.473 120.989 120.400 0.193 0.000 2.123 195 D HA -0.164 4.474 4.640 -0.002 0.000 0.196 195 D C 2.398 178.744 176.300 0.077 0.000 0.992 195 D CA 1.884 55.951 54.000 0.111 0.000 0.833 195 D CB -0.275 40.602 40.800 0.128 0.000 0.954 195 D HN 0.377 nan 8.370 nan 0.000 0.455 196 S N 0.332 116.093 115.700 0.100 0.000 2.382 196 S HA -0.113 4.356 4.470 -0.002 0.000 0.228 196 S C 2.265 176.925 174.600 0.100 0.000 1.027 196 S CA 0.558 58.810 58.200 0.086 0.000 0.991 196 S CB -0.623 62.632 63.200 0.092 0.000 0.823 196 S HN 0.254 nan 8.310 nan 0.000 0.469 197 I N 1.332 121.987 120.570 0.143 0.000 2.252 197 I HA -0.100 4.069 4.170 -0.002 0.000 0.245 197 I C 2.422 178.652 176.117 0.188 0.000 1.102 197 I CA 0.968 62.383 61.300 0.193 0.000 1.385 197 I CB -0.399 37.774 38.000 0.290 0.000 1.064 197 I HN 0.211 nan 8.210 nan 0.000 0.414 198 V N 0.491 120.466 119.914 0.102 0.000 2.515 198 V HA -0.183 3.936 4.120 -0.002 0.000 0.250 198 V C 2.139 178.211 176.094 -0.036 0.000 1.058 198 V CA 2.028 64.329 62.300 0.002 0.000 1.064 198 V CB -0.538 31.170 31.823 -0.192 0.000 0.675 198 V HN 0.587 nan 8.190 nan 0.000 0.461 199 S N -0.447 115.236 115.700 -0.027 0.000 2.597 199 S HA 0.485 4.954 4.470 -0.002 0.000 0.224 199 S C 0.751 175.354 174.600 0.005 0.000 0.955 199 S CA 0.201 58.375 58.200 -0.043 0.000 0.933 199 S CB -0.028 63.141 63.200 -0.052 0.000 0.788 199 S HN 0.474 nan 8.310 nan 0.000 0.488 200 A N 0.000 122.844 122.820 0.039 0.000 2.254 200 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 200 A CA 0.000 52.065 52.037 0.047 0.000 0.836 200 A CB 0.000 19.047 19.000 0.078 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486