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 2gtu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVWGNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.359 177.300 0.099 0.000 1.155 1 P CA 0.000 63.142 63.100 0.070 0.000 0.800 1 P CB 0.000 31.739 31.700 0.065 0.000 0.726 2 M N 0.246 119.928 119.600 0.136 0.000 2.198 2 M HA 0.406 4.886 4.480 0.001 0.000 0.315 2 M C -0.251 176.140 176.300 0.151 0.000 1.134 2 M CA 0.733 56.121 55.300 0.148 0.000 1.171 2 M CB 0.523 33.221 32.600 0.164 0.000 1.413 2 M HN 0.242 nan 8.290 nan 0.000 0.467 3 T N 2.465 117.094 114.554 0.124 0.000 2.841 3 T HA 0.560 4.911 4.350 0.001 0.000 0.285 3 T C -1.234 173.472 174.700 0.009 0.000 0.991 3 T CA -0.647 61.516 62.100 0.103 0.000 0.966 3 T CB 1.528 70.483 68.868 0.146 0.000 0.962 3 T HN 0.434 nan 8.240 nan 0.000 0.438 4 L N 3.336 124.533 121.223 -0.044 0.000 2.316 4 L HA 0.789 5.130 4.340 0.001 0.000 0.280 4 L C 0.087 176.749 176.870 -0.346 0.000 1.006 4 L CA -0.064 54.655 54.840 -0.202 0.000 0.836 4 L CB 0.760 42.752 42.059 -0.111 0.000 1.221 4 L HN 0.770 nan 8.230 nan 0.000 0.418 5 G N 3.475 111.767 108.800 -0.846 0.000 2.379 5 G HA2 0.561 4.522 3.960 0.001 0.000 0.327 5 G HA3 0.561 4.522 3.960 0.001 0.000 0.327 5 G C -1.937 172.709 174.900 -0.424 0.000 1.145 5 G CA -0.215 44.389 45.100 -0.826 0.000 0.905 5 G HN 0.584 nan 8.290 nan 0.000 0.466 6 Y N 0.339 120.442 120.300 -0.329 0.000 2.814 6 Y HA 0.428 4.978 4.550 0.001 0.000 0.348 6 Y C -1.246 174.536 175.900 -0.198 0.000 1.245 6 Y CA -1.964 55.958 58.100 -0.296 0.000 1.086 6 Y CB 0.645 39.007 38.460 -0.164 0.000 1.373 6 Y HN 0.674 nan 8.280 nan 0.000 0.451 7 W N 2.517 123.323 121.300 -0.823 0.000 2.079 7 W HA 0.235 4.895 4.660 0.001 0.000 0.354 7 W C 1.056 177.464 176.519 -0.185 0.000 1.302 7 W CA 0.075 57.164 57.345 -0.427 0.000 1.281 7 W CB 0.291 29.425 29.460 -0.543 0.000 1.165 7 W HN 0.567 nan 8.180 nan 0.000 0.603 8 N N 1.462 120.282 118.700 0.200 0.000 2.906 8 N HA 0.117 4.858 4.740 0.001 0.000 0.282 8 N C -0.932 174.648 175.510 0.117 0.000 1.293 8 N CA -0.181 52.949 53.050 0.134 0.000 1.059 8 N CB -0.417 38.137 38.487 0.110 0.000 1.388 8 N HN 0.179 nan 8.380 nan 0.000 0.533 9 I N -0.390 120.276 120.570 0.160 0.000 3.108 9 I HA 0.239 4.409 4.170 0.001 0.000 0.312 9 I C 1.182 177.417 176.117 0.198 0.000 1.095 9 I CA -0.905 60.475 61.300 0.133 0.000 1.000 9 I CB 1.884 39.961 38.000 0.128 0.000 1.229 9 I HN -0.028 nan 8.210 nan 0.000 0.454 10 R N 2.139 122.675 120.500 0.061 0.000 2.051 10 R HA 0.112 4.453 4.340 0.001 0.000 0.225 10 R C 1.279 177.663 176.300 0.139 0.000 1.155 10 R CA 1.342 57.437 56.100 -0.008 0.000 0.945 10 R CB -0.860 29.257 30.300 -0.305 0.000 0.840 10 R HN 0.902 nan 8.270 nan 0.000 0.432 11 G N 1.129 110.001 108.800 0.119 0.000 2.648 11 G HA2 -0.371 3.589 3.960 0.001 0.000 0.357 11 G HA3 -0.371 3.589 3.960 0.001 0.000 0.357 11 G C 0.720 175.691 174.900 0.120 0.000 1.342 11 G CA 0.767 46.014 45.100 0.246 0.000 0.978 11 G HN 0.391 nan 8.290 nan 0.000 0.532 12 L N 1.366 122.612 121.223 0.039 0.000 2.610 12 L HA 0.244 4.584 4.340 0.001 0.000 0.232 12 L C 2.981 179.636 176.870 -0.359 0.000 1.149 12 L CA 0.965 55.720 54.840 -0.142 0.000 0.872 12 L CB -0.341 41.658 42.059 -0.101 0.000 0.992 12 L HN 0.644 nan 8.230 nan 0.000 0.447 13 A N -1.732 120.750 122.820 -0.564 0.000 2.147 13 A HA -0.108 4.212 4.320 0.001 0.000 0.211 13 A C 1.843 179.392 177.584 -0.058 0.000 1.160 13 A CA 0.194 51.979 52.037 -0.421 0.000 0.781 13 A CB -0.333 18.339 19.000 -0.547 0.000 0.842 13 A HN 0.344 nan 8.150 nan 0.000 0.475 14 H N 2.034 121.067 119.070 -0.061 0.000 2.252 14 H HA -0.187 4.369 4.556 0.001 0.000 0.292 14 H C 2.459 177.864 175.328 0.128 0.000 1.082 14 H CA 2.626 58.711 56.048 0.060 0.000 1.229 14 H CB -0.197 29.598 29.762 0.055 0.000 1.353 14 H HN 0.516 nan 8.280 nan 0.000 0.488 15 S N -0.616 115.150 115.700 0.109 0.000 2.447 15 S HA -0.082 4.389 4.470 0.001 0.000 0.233 15 S C 2.333 176.957 174.600 0.039 0.000 1.006 15 S CA 1.233 59.500 58.200 0.111 0.000 0.957 15 S CB -0.386 62.897 63.200 0.138 0.000 0.773 15 S HN 0.446 nan 8.310 nan 0.000 0.507 16 I N 1.399 121.941 120.570 -0.047 0.000 2.277 16 I HA -0.076 4.095 4.170 0.001 0.000 0.243 16 I C 3.005 179.007 176.117 -0.192 0.000 1.094 16 I CA 0.890 62.106 61.300 -0.140 0.000 1.393 16 I CB -0.273 37.624 38.000 -0.172 0.000 1.078 16 I HN 0.187 nan 8.210 nan 0.000 0.417 17 R N 0.836 121.257 120.500 -0.133 0.000 2.083 17 R HA -0.159 4.182 4.340 0.001 0.000 0.237 17 R C 2.354 178.547 176.300 -0.178 0.000 1.137 17 R CA 1.438 57.452 56.100 -0.143 0.000 0.951 17 R CB -0.525 29.839 30.300 0.107 0.000 0.851 17 R HN 0.305 nan 8.270 nan 0.000 0.434 18 L N 0.285 121.501 121.223 -0.011 0.000 2.012 18 L HA -0.226 4.114 4.340 0.001 0.000 0.210 18 L C 2.417 179.313 176.870 0.044 0.000 1.073 18 L CA 0.892 55.804 54.840 0.121 0.000 0.748 18 L CB -0.467 41.838 42.059 0.410 0.000 0.891 18 L HN 0.208 nan 8.230 nan 0.000 0.431 19 L N -0.454 120.660 121.223 -0.181 0.000 2.141 19 L HA -0.166 4.174 4.340 0.001 0.000 0.209 19 L C 2.217 178.886 176.870 -0.334 0.000 1.094 19 L CA 1.583 56.069 54.840 -0.590 0.000 0.763 19 L CB -0.342 41.271 42.059 -0.744 0.000 0.908 19 L HN 0.120 nan 8.230 nan 0.000 0.437 20 L N -1.120 119.914 121.223 -0.317 0.000 2.072 20 L HA -0.112 4.229 4.340 0.001 0.000 0.205 20 L C 2.590 179.352 176.870 -0.180 0.000 1.079 20 L CA 0.781 55.423 54.840 -0.330 0.000 0.752 20 L CB -0.551 41.075 42.059 -0.721 0.000 0.906 20 L HN 0.223 nan 8.230 nan 0.000 0.436 21 E N -0.428 119.661 120.200 -0.185 0.000 2.051 21 E HA -0.259 4.092 4.350 0.001 0.000 0.192 21 E C 1.992 178.537 176.600 -0.092 0.000 0.991 21 E CA 1.395 57.700 56.400 -0.159 0.000 0.799 21 E CB -0.399 29.038 29.700 -0.438 0.000 0.748 21 E HN 0.448 nan 8.360 nan 0.000 0.449 22 Y N 2.002 122.198 120.300 -0.173 0.000 2.165 22 Y HA -0.219 4.332 4.550 0.001 0.000 0.286 22 Y C 2.362 178.140 175.900 -0.205 0.000 1.155 22 Y CA 2.373 60.391 58.100 -0.136 0.000 1.164 22 Y CB -0.382 38.072 38.460 -0.011 0.000 0.978 22 Y HN 0.081 nan 8.280 nan 0.000 0.513 23 T N -3.135 111.278 114.554 -0.234 0.000 3.160 23 T HA 0.009 4.360 4.350 0.001 0.000 0.257 23 T C 0.639 175.077 174.700 -0.437 0.000 1.147 23 T CA 0.707 62.513 62.100 -0.490 0.000 1.064 23 T CB -0.335 68.090 68.868 -0.737 0.000 0.949 23 T HN 0.468 nan 8.240 nan 0.000 0.526 24 D N 0.479 120.721 120.400 -0.263 0.000 3.041 24 D HA -0.132 4.509 4.640 0.001 0.000 0.220 24 D C -0.509 175.743 176.300 -0.080 0.000 1.157 24 D CA 0.625 54.531 54.000 -0.158 0.000 0.876 24 D CB -1.600 39.100 40.800 -0.167 0.000 1.107 24 D HN 0.509 nan 8.370 nan 0.000 0.422 25 S N -0.024 115.643 115.700 -0.056 0.000 2.560 25 S HA 0.176 4.647 4.470 0.001 0.000 0.284 25 S C 0.366 175.090 174.600 0.206 0.000 1.327 25 S CA 0.022 58.262 58.200 0.067 0.000 1.055 25 S CB 1.705 64.928 63.200 0.038 0.000 0.868 25 S HN 0.256 nan 8.310 nan 0.000 0.506 26 S N 2.680 118.480 115.700 0.168 0.000 2.457 26 S HA 0.676 5.147 4.470 0.001 0.000 0.289 26 S C -1.020 173.710 174.600 0.217 0.000 1.163 26 S CA -0.648 57.623 58.200 0.117 0.000 1.078 26 S CB -0.104 63.123 63.200 0.045 0.000 0.987 26 S HN 0.613 nan 8.310 nan 0.000 0.482 27 Y N 1.099 121.394 120.300 -0.008 0.000 2.656 27 Y HA 0.689 5.240 4.550 0.001 0.000 0.334 27 Y C -1.174 174.724 175.900 -0.004 0.000 1.179 27 Y CA -1.257 56.841 58.100 -0.003 0.000 1.050 27 Y CB 0.587 39.040 38.460 -0.012 0.000 1.308 27 Y HN 0.489 nan 8.280 nan 0.000 0.456 28 E N 0.997 121.252 120.200 0.091 0.000 2.227 28 E HA 0.390 4.741 4.350 0.001 0.000 0.268 28 E C -1.446 175.216 176.600 0.103 0.000 0.907 28 E CA -1.163 55.244 56.400 0.011 0.000 0.786 28 E CB 2.615 32.326 29.700 0.017 0.000 1.191 28 E HN 0.583 nan 8.360 nan 0.000 0.411 29 E N 1.872 122.102 120.200 0.049 0.000 2.129 29 E HA 0.161 4.512 4.350 0.001 0.000 0.268 29 E C -0.895 175.677 176.600 -0.047 0.000 0.900 29 E CA -0.794 55.635 56.400 0.047 0.000 0.755 29 E CB 1.539 31.296 29.700 0.095 0.000 1.117 29 E HN 0.088 nan 8.360 nan 0.000 0.410 30 K N 3.780 124.107 120.400 -0.122 0.000 2.257 30 K HA 0.155 4.476 4.320 0.001 0.000 0.270 30 K C -0.820 175.527 176.600 -0.422 0.000 1.098 30 K CA -0.204 55.931 56.287 -0.253 0.000 0.943 30 K CB 0.190 32.572 32.500 -0.197 0.000 1.316 30 K HN 0.169 nan 8.250 nan 0.000 0.447 31 K N 3.465 123.667 120.400 -0.329 0.000 2.183 31 K HA 0.251 4.572 4.320 0.001 0.000 0.274 31 K C -0.916 175.480 176.600 -0.341 0.000 1.009 31 K CA -0.698 55.438 56.287 -0.252 0.000 0.888 31 K CB 0.898 33.361 32.500 -0.062 0.000 1.078 31 K HN 0.370 nan 8.250 nan 0.000 0.459 32 Y N 0.433 120.679 120.300 -0.091 0.000 2.387 32 Y HA 0.252 4.802 4.550 0.001 0.000 0.336 32 Y C 0.564 176.607 175.900 0.237 0.000 1.067 32 Y CA -0.638 57.444 58.100 -0.030 0.000 1.114 32 Y CB 1.909 40.134 38.460 -0.392 0.000 1.208 32 Y HN 0.443 nan 8.280 nan 0.000 0.458 33 T N 4.312 119.127 114.554 0.435 0.000 2.902 33 T HA 0.484 4.835 4.350 0.001 0.000 0.283 33 T C -0.438 174.527 174.700 0.442 0.000 1.009 33 T CA -0.750 61.572 62.100 0.371 0.000 1.051 33 T CB 1.059 70.053 68.868 0.210 0.000 0.999 33 T HN 0.582 nan 8.240 nan 0.000 0.474 34 M N 1.378 121.134 119.600 0.260 0.000 2.654 34 M HA 0.661 5.142 4.480 0.001 0.000 0.310 34 M C 0.500 176.867 176.300 0.111 0.000 1.211 34 M CA -0.546 54.827 55.300 0.122 0.000 0.947 34 M CB 1.244 33.745 32.600 -0.165 0.000 1.647 34 M HN 0.763 nan 8.290 nan 0.000 0.481 35 G N 0.718 109.577 108.800 0.098 0.000 2.616 35 G HA2 0.203 4.164 3.960 0.001 0.000 0.268 35 G HA3 0.203 4.164 3.960 0.001 0.000 0.268 35 G C -0.292 174.570 174.900 -0.062 0.000 1.213 35 G CA -0.344 44.766 45.100 0.017 0.000 0.926 35 G HN 0.887 nan 8.290 nan 0.000 0.523 36 D N -0.120 120.166 120.400 -0.190 0.000 2.943 36 D HA 0.167 4.807 4.640 0.001 0.000 0.282 36 D C 1.838 177.808 176.300 -0.550 0.000 1.148 36 D CA 0.561 54.399 54.000 -0.270 0.000 1.006 36 D CB 0.020 40.746 40.800 -0.123 0.000 1.168 36 D HN 0.536 nan 8.370 nan 0.000 0.450 37 A N 1.972 124.579 122.820 -0.355 0.000 2.599 37 A HA -0.018 4.303 4.320 0.001 0.000 0.240 37 A C -1.604 175.704 177.584 -0.460 0.000 1.109 37 A CA -0.251 51.606 52.037 -0.301 0.000 0.798 37 A CB -0.460 18.436 19.000 -0.173 0.000 1.050 37 A HN -0.003 nan 8.150 nan 0.000 0.518 38 P HA -0.131 nan 4.420 nan 0.000 0.220 38 P C -0.204 177.013 177.300 -0.139 0.000 1.142 38 P CA 1.799 64.801 63.100 -0.164 0.000 0.801 38 P CB -0.162 31.504 31.700 -0.057 0.000 0.764 39 D N -0.802 119.485 120.400 -0.188 0.000 2.443 39 D HA 0.015 4.656 4.640 0.001 0.000 0.221 39 D C -0.774 175.422 176.300 -0.173 0.000 1.097 39 D CA -0.773 53.174 54.000 -0.089 0.000 0.865 39 D CB 0.184 40.958 40.800 -0.043 0.000 1.034 39 D HN 0.140 nan 8.370 nan 0.000 0.511 40 Y N 1.290 121.582 120.300 -0.014 0.000 2.532 40 Y HA 0.065 4.616 4.550 0.001 0.000 0.337 40 Y C 0.750 176.641 175.900 -0.014 0.000 1.274 40 Y CA -0.538 57.543 58.100 -0.032 0.000 1.817 40 Y CB -0.371 38.049 38.460 -0.067 0.000 1.769 40 Y HN 0.389 nan 8.280 nan 0.000 0.447 41 D N 1.706 122.148 120.400 0.069 0.000 2.570 41 D HA -0.068 4.573 4.640 0.001 0.000 0.243 41 D C 0.554 176.947 176.300 0.154 0.000 1.171 41 D CA 0.630 54.685 54.000 0.091 0.000 0.879 41 D CB 0.666 41.503 40.800 0.062 0.000 1.143 41 D HN 0.401 nan 8.370 nan 0.000 0.511 42 R N 1.595 122.208 120.500 0.187 0.000 2.613 42 R HA 0.102 4.443 4.340 0.001 0.000 0.361 42 R C 1.841 178.309 176.300 0.281 0.000 1.072 42 R CA 0.182 56.479 56.100 0.328 0.000 1.089 42 R CB 0.342 30.864 30.300 0.371 0.000 1.343 42 R HN 0.476 nan 8.270 nan 0.000 0.571 43 S N 0.021 115.826 115.700 0.176 0.000 2.383 43 S HA -0.296 4.174 4.470 0.001 0.000 0.229 43 S C 1.914 176.581 174.600 0.112 0.000 1.030 43 S CA 1.050 59.313 58.200 0.105 0.000 1.002 43 S CB -0.104 63.143 63.200 0.078 0.000 0.829 43 S HN 0.418 nan 8.310 nan 0.000 0.467 44 Q N 0.024 119.943 119.800 0.198 0.000 2.112 44 Q HA -0.189 4.152 4.340 0.001 0.000 0.206 44 Q C 1.932 178.060 176.000 0.214 0.000 0.987 44 Q CA 1.955 57.907 55.803 0.248 0.000 0.858 44 Q CB -0.273 28.679 28.738 0.357 0.000 0.905 44 Q HN 0.909 nan 8.270 nan 0.000 0.420 45 W N 0.326 121.530 121.300 -0.160 0.000 2.444 45 W HA -0.123 4.538 4.660 0.001 0.000 0.308 45 W C 1.476 177.804 176.519 -0.317 0.000 1.183 45 W CA 0.507 57.482 57.345 -0.617 0.000 1.340 45 W CB -0.222 28.727 29.460 -0.851 0.000 1.138 45 W HN 0.131 nan 8.180 nan 0.000 0.510 46 L N 1.704 122.644 121.223 -0.472 0.000 2.129 46 L HA -0.325 4.016 4.340 0.001 0.000 0.212 46 L C 2.239 178.858 176.870 -0.419 0.000 1.087 46 L CA 1.446 55.951 54.840 -0.558 0.000 0.757 46 L CB -1.137 40.803 42.059 -0.199 0.000 0.896 46 L HN 0.084 nan 8.230 nan 0.000 0.434 47 N N 0.646 119.203 118.700 -0.237 0.000 2.142 47 N HA -0.179 4.562 4.740 0.001 0.000 0.186 47 N C 1.506 176.908 175.510 -0.179 0.000 1.023 47 N CA 1.632 54.600 53.050 -0.137 0.000 0.852 47 N CB -0.138 38.326 38.487 -0.039 0.000 0.998 47 N HN 0.622 nan 8.380 nan 0.000 0.424 48 E N 0.245 120.294 120.200 -0.252 0.000 2.481 48 E HA 0.092 4.442 4.350 0.001 0.000 0.198 48 E C 1.435 177.738 176.600 -0.494 0.000 1.027 48 E CA -0.126 56.137 56.400 -0.228 0.000 0.900 48 E CB 0.184 29.867 29.700 -0.028 0.000 0.993 48 E HN 0.174 nan 8.360 nan 0.000 0.482 49 K N 0.970 120.766 120.400 -1.007 0.000 2.107 49 K HA -0.174 4.146 4.320 0.001 0.000 0.211 49 K C 0.512 176.508 176.600 -1.007 0.000 1.049 49 K CA 1.595 56.934 56.287 -1.580 0.000 0.927 49 K CB -0.113 31.231 32.500 -1.927 0.000 0.714 49 K HN 0.168 nan 8.250 nan 0.000 0.452 50 F N 0.230 119.971 119.950 -0.348 0.000 2.664 50 F HA 0.198 4.725 4.527 0.001 0.000 0.303 50 F C 0.893 176.597 175.800 -0.160 0.000 1.092 50 F CA -0.012 57.861 58.000 -0.212 0.000 1.305 50 F CB 0.682 39.578 39.000 -0.174 0.000 1.054 50 F HN -0.113 nan 8.300 nan 0.000 0.565 51 K N 0.095 120.462 120.400 -0.056 0.000 2.358 51 K HA 0.315 4.635 4.320 0.001 0.000 0.200 51 K C 1.026 177.596 176.600 -0.049 0.000 1.030 51 K CA 0.243 56.510 56.287 -0.033 0.000 1.097 51 K CB 0.541 33.023 32.500 -0.030 0.000 0.862 51 K HN 0.352 nan 8.250 nan 0.000 0.534 52 L N 0.176 121.344 121.223 -0.092 0.000 2.640 52 L HA 0.222 4.563 4.340 0.001 0.000 0.230 52 L C 0.848 177.669 176.870 -0.082 0.000 1.123 52 L CA 0.183 54.960 54.840 -0.104 0.000 0.900 52 L CB 0.084 42.006 42.059 -0.228 0.000 1.146 52 L HN 0.344 nan 8.230 nan 0.000 0.484 53 G N 1.398 110.164 108.800 -0.057 0.000 2.182 53 G HA2 -0.252 3.709 3.960 0.001 0.000 0.248 53 G HA3 -0.252 3.709 3.960 0.001 0.000 0.248 53 G C -0.062 174.813 174.900 -0.041 0.000 1.042 53 G CA -0.203 44.873 45.100 -0.039 0.000 0.775 53 G HN 0.217 nan 8.290 nan 0.000 0.501 54 L N 0.059 121.254 121.223 -0.047 0.000 2.312 54 L HA 0.393 4.734 4.340 0.001 0.000 0.281 54 L C 1.243 178.092 176.870 -0.035 0.000 1.070 54 L CA -1.067 53.759 54.840 -0.024 0.000 0.805 54 L CB 0.811 42.859 42.059 -0.018 0.000 1.174 54 L HN 0.004 nan 8.230 nan 0.000 0.434 55 D N 2.150 122.517 120.400 -0.054 0.000 2.097 55 D HA -0.105 4.536 4.640 0.001 0.000 0.197 55 D C 0.148 176.140 176.300 -0.513 0.000 0.984 55 D CA 1.991 55.837 54.000 -0.257 0.000 0.826 55 D CB 0.130 40.811 40.800 -0.198 0.000 0.973 55 D HN 0.274 nan 8.370 nan 0.000 0.460 56 F N 0.666 120.655 119.950 0.066 0.000 2.564 56 F HA 0.321 4.849 4.527 0.001 0.000 0.361 56 F C -2.322 173.530 175.800 0.088 0.000 1.161 56 F CA -2.249 55.800 58.000 0.082 0.000 1.198 56 F CB 1.457 40.498 39.000 0.068 0.000 1.424 56 F HN -0.357 nan 8.300 nan 0.000 0.517 57 P HA 0.037 nan 4.420 nan 0.000 0.260 57 P C -0.338 177.118 177.300 0.260 0.000 1.185 57 P CA 0.603 63.778 63.100 0.125 0.000 0.763 57 P CB 0.445 32.051 31.700 -0.157 0.000 0.776 58 N N 2.457 121.351 118.700 0.323 0.000 3.127 58 N HA 0.365 5.106 4.740 0.001 0.000 0.239 58 N C -2.026 173.497 175.510 0.021 0.000 1.407 58 N CA -0.547 52.642 53.050 0.232 0.000 0.891 58 N CB 0.957 39.555 38.487 0.185 0.000 1.447 58 N HN 0.073 nan 8.380 nan 0.000 0.507 59 L N 2.267 123.405 121.223 -0.142 0.000 2.322 59 L HA 0.621 4.962 4.340 0.001 0.000 0.281 59 L C -1.959 174.994 176.870 0.138 0.000 1.014 59 L CA -1.530 53.199 54.840 -0.185 0.000 0.815 59 L CB 2.134 43.813 42.059 -0.632 0.000 1.247 59 L HN 0.457 nan 8.230 nan 0.000 0.421 60 P HA 0.271 nan 4.420 nan 0.000 0.279 60 P C -1.749 175.552 177.300 0.001 0.000 1.252 60 P CA -0.293 62.800 63.100 -0.011 0.000 0.811 60 P CB 1.111 32.667 31.700 -0.240 0.000 1.035 61 Y N -0.285 119.986 120.300 -0.048 0.000 2.536 61 Y HA 0.777 5.328 4.550 0.001 0.000 0.347 61 Y C -1.548 174.338 175.900 -0.022 0.000 1.000 61 Y CA -1.713 56.373 58.100 -0.024 0.000 1.051 61 Y CB 1.325 39.792 38.460 0.011 0.000 1.259 61 Y HN 0.217 nan 8.280 nan 0.000 0.468 62 L N 3.991 125.279 121.223 0.109 0.000 2.376 62 L HA 0.657 4.997 4.340 0.001 0.000 0.275 62 L C -1.606 175.323 176.870 0.098 0.000 0.987 62 L CA -0.588 54.271 54.840 0.032 0.000 0.828 62 L CB 1.384 43.412 42.059 -0.052 0.000 1.249 62 L HN 0.773 nan 8.230 nan 0.000 0.409 63 I N 4.150 124.807 120.570 0.146 0.000 2.362 63 I HA 0.351 4.522 4.170 0.001 0.000 0.289 63 I C -0.985 175.187 176.117 0.090 0.000 0.994 63 I CA -0.342 61.029 61.300 0.118 0.000 1.158 63 I CB 1.686 39.786 38.000 0.167 0.000 1.315 63 I HN 0.522 nan 8.210 nan 0.000 0.451 64 D N 5.715 126.160 120.400 0.075 0.000 2.400 64 D HA 0.463 5.104 4.640 0.001 0.000 0.272 64 D C 0.502 176.892 176.300 0.150 0.000 1.220 64 D CA 0.535 54.618 54.000 0.138 0.000 0.897 64 D CB 0.759 41.684 40.800 0.207 0.000 1.134 64 D HN 0.796 nan 8.370 nan 0.000 0.507 65 G N 2.468 111.319 108.800 0.085 0.000 2.543 65 G HA2 -0.384 3.577 3.960 0.001 0.000 0.286 65 G HA3 -0.384 3.577 3.960 0.001 0.000 0.286 65 G C 1.208 176.086 174.900 -0.036 0.000 1.153 65 G CA 0.745 45.865 45.100 0.034 0.000 0.968 65 G HN 0.724 nan 8.290 nan 0.000 0.544 66 T N -1.377 113.084 114.554 -0.154 0.000 3.113 66 T HA 0.169 4.520 4.350 0.001 0.000 0.263 66 T C 0.909 175.433 174.700 -0.293 0.000 1.143 66 T CA 1.724 63.680 62.100 -0.241 0.000 1.090 66 T CB -0.252 68.434 68.868 -0.304 0.000 0.922 66 T HN 0.778 nan 8.240 nan 0.000 0.521 67 H N 1.381 120.423 119.070 -0.047 0.000 2.705 67 H HA 0.577 5.134 4.556 0.001 0.000 0.291 67 H C -0.524 174.724 175.328 -0.133 0.000 1.085 67 H CA -0.708 55.263 56.048 -0.128 0.000 1.357 67 H CB 0.650 30.250 29.762 -0.271 0.000 1.419 67 H HN 0.038 nan 8.280 nan 0.000 0.462 68 K N 3.504 123.909 120.400 0.008 0.000 2.235 68 K HA 0.478 4.799 4.320 0.001 0.000 0.266 68 K C -0.844 175.760 176.600 0.006 0.000 0.980 68 K CA -0.237 56.060 56.287 0.016 0.000 0.849 68 K CB 1.262 33.771 32.500 0.014 0.000 1.098 68 K HN 0.468 nan 8.250 nan 0.000 0.445 69 I N 1.811 122.384 120.570 0.005 0.000 2.533 69 I HA 0.382 4.553 4.170 0.001 0.000 0.290 69 I C -0.028 176.130 176.117 0.068 0.000 1.056 69 I CA -0.624 60.670 61.300 -0.010 0.000 1.057 69 I CB 2.315 40.233 38.000 -0.137 0.000 1.240 69 I HN 0.670 nan 8.210 nan 0.000 0.423 70 T N 1.460 116.067 114.554 0.088 0.000 2.927 70 T HA 0.660 5.011 4.350 0.001 0.000 0.286 70 T C -0.927 173.805 174.700 0.053 0.000 1.040 70 T CA -0.701 61.464 62.100 0.107 0.000 1.010 70 T CB 1.773 70.739 68.868 0.165 0.000 1.177 70 T HN 0.499 nan 8.240 nan 0.000 0.546 71 Q N 0.291 120.117 119.800 0.043 0.000 2.698 71 Q HA -0.125 4.216 4.340 0.001 0.000 0.196 71 Q C 1.157 177.150 176.000 -0.011 0.000 1.408 71 Q CA 0.703 56.514 55.803 0.013 0.000 0.519 71 Q CB -1.613 27.121 28.738 -0.006 0.000 0.672 71 Q HN 1.228 nan 8.270 nan 0.000 0.319 72 S N 1.199 116.887 115.700 -0.019 0.000 2.383 72 S HA -0.195 4.276 4.470 0.001 0.000 0.229 72 S C 1.204 175.781 174.600 -0.039 0.000 1.030 72 S CA 1.522 59.694 58.200 -0.046 0.000 1.002 72 S CB 0.042 63.209 63.200 -0.054 0.000 0.829 72 S HN 0.601 nan 8.310 nan 0.000 0.467 73 N N 2.475 121.167 118.700 -0.013 0.000 2.244 73 N HA 0.132 4.873 4.740 0.001 0.000 0.183 73 N C 1.844 177.307 175.510 -0.079 0.000 1.016 73 N CA 1.343 54.386 53.050 -0.012 0.000 0.866 73 N CB -0.821 37.691 38.487 0.043 0.000 0.980 73 N HN 0.645 nan 8.380 nan 0.000 0.430 74 A N 0.629 123.415 122.820 -0.057 0.000 1.968 74 A HA 0.042 4.363 4.320 0.001 0.000 0.217 74 A C 2.240 179.786 177.584 -0.063 0.000 1.169 74 A CA 0.549 52.550 52.037 -0.061 0.000 0.638 74 A CB -0.371 18.610 19.000 -0.032 0.000 0.812 74 A HN 0.180 nan 8.150 nan 0.000 0.446 75 I N -0.392 120.139 120.570 -0.064 0.000 2.202 75 I HA -0.229 3.942 4.170 0.001 0.000 0.242 75 I C 2.368 178.438 176.117 -0.077 0.000 1.091 75 I CA 0.990 62.260 61.300 -0.050 0.000 1.368 75 I CB -0.431 37.525 38.000 -0.072 0.000 1.058 75 I HN 0.269 nan 8.210 nan 0.000 0.410 76 L N 0.396 121.528 121.223 -0.153 0.000 2.012 76 L HA -0.241 4.100 4.340 0.001 0.000 0.210 76 L C 2.838 179.432 176.870 -0.459 0.000 1.073 76 L CA 1.633 56.321 54.840 -0.254 0.000 0.748 76 L CB -0.618 41.323 42.059 -0.197 0.000 0.891 76 L HN 0.187 nan 8.230 nan 0.000 0.431 77 R N -1.302 118.867 120.500 -0.553 0.000 2.096 77 R HA -0.224 4.117 4.340 0.001 0.000 0.235 77 R C 2.298 178.423 176.300 -0.291 0.000 1.127 77 R CA 1.721 57.457 56.100 -0.606 0.000 0.968 77 R CB -0.529 29.517 30.300 -0.423 0.000 0.861 77 R HN 0.310 nan 8.270 nan 0.000 0.440 78 Y N 1.402 121.538 120.300 -0.273 0.000 2.145 78 Y HA -0.196 4.355 4.550 0.001 0.000 0.286 78 Y C 1.921 177.690 175.900 -0.218 0.000 1.145 78 Y CA 1.479 59.447 58.100 -0.220 0.000 1.148 78 Y CB -0.233 38.115 38.460 -0.187 0.000 0.981 78 Y HN -0.087 nan 8.280 nan 0.000 0.507 79 I N 0.145 120.551 120.570 -0.272 0.000 2.252 79 I HA -0.281 3.889 4.170 0.001 0.000 0.245 79 I C 2.690 178.664 176.117 -0.238 0.000 1.102 79 I CA 1.204 62.334 61.300 -0.283 0.000 1.385 79 I CB -0.751 37.176 38.000 -0.121 0.000 1.064 79 I HN 0.332 nan 8.210 nan 0.000 0.414 80 A N 0.708 123.394 122.820 -0.224 0.000 1.902 80 A HA -0.214 4.107 4.320 0.001 0.000 0.217 80 A C 2.410 179.920 177.584 -0.123 0.000 1.181 80 A CA 1.536 53.500 52.037 -0.121 0.000 0.623 80 A CB -0.586 18.342 19.000 -0.119 0.000 0.818 80 A HN 0.287 nan 8.150 nan 0.000 0.443 81 R N -0.384 119.991 120.500 -0.210 0.000 2.081 81 R HA -0.118 4.223 4.340 0.001 0.000 0.235 81 R C 2.232 178.376 176.300 -0.259 0.000 1.131 81 R CA 1.697 57.684 56.100 -0.188 0.000 0.960 81 R CB -0.250 29.931 30.300 -0.198 0.000 0.856 81 R HN 0.509 nan 8.270 nan 0.000 0.436 82 K N -0.608 119.526 120.400 -0.444 0.000 2.103 82 K HA -0.130 4.191 4.320 0.001 0.000 0.207 82 K C 1.244 177.487 176.600 -0.596 0.000 1.048 82 K CA 1.090 57.013 56.287 -0.607 0.000 0.930 82 K CB 0.004 31.958 32.500 -0.911 0.000 0.716 82 K HN 0.384 nan 8.250 nan 0.000 0.444 83 H N -0.175 118.806 119.070 -0.148 0.000 2.542 83 H HA 0.173 4.730 4.556 0.001 0.000 0.283 83 H C -0.202 175.098 175.328 -0.046 0.000 1.059 83 H CA -0.123 55.870 56.048 -0.092 0.000 1.162 83 H CB 0.408 30.116 29.762 -0.090 0.000 1.539 83 H HN 0.178 nan 8.280 nan 0.000 0.543 84 N N 0.859 119.568 118.700 0.015 0.000 2.735 84 N HA -0.177 4.564 4.740 0.001 0.000 0.248 84 N C -0.096 175.464 175.510 0.082 0.000 1.083 84 N CA 0.296 53.368 53.050 0.037 0.000 0.703 84 N CB -1.668 36.837 38.487 0.030 0.000 1.005 84 N HN 0.415 nan 8.380 nan 0.000 0.550 85 L N -0.444 120.843 121.223 0.106 0.000 3.035 85 L HA 0.259 4.600 4.340 0.001 0.000 0.232 85 L C 0.283 177.287 176.870 0.224 0.000 1.341 85 L CA -0.123 54.806 54.840 0.148 0.000 1.177 85 L CB 0.240 42.384 42.059 0.141 0.000 1.555 85 L HN 0.185 nan 8.230 nan 0.000 0.473 86 C N -0.908 118.505 119.300 0.187 0.000 2.973 86 C HA 0.750 5.210 4.460 0.001 0.000 0.329 86 C C 1.037 176.110 174.990 0.138 0.000 1.327 86 C CA -0.910 58.248 59.018 0.234 0.000 1.632 86 C CB 1.599 29.466 27.740 0.212 0.000 2.098 86 C HN 0.574 nan 8.230 nan 0.000 0.469 87 G N 0.457 109.332 108.800 0.125 0.000 2.467 87 G HA2 0.436 4.397 3.960 0.001 0.000 0.257 87 G HA3 0.436 4.397 3.960 0.001 0.000 0.257 87 G C 0.049 174.997 174.900 0.081 0.000 1.227 87 G CA 0.062 45.215 45.100 0.089 0.000 0.835 87 G HN 0.884 nan 8.290 nan 0.000 0.556 88 E N 0.142 120.382 120.200 0.066 0.000 2.175 88 E HA 0.059 4.409 4.350 0.001 0.000 0.195 88 E C 1.620 178.250 176.600 0.049 0.000 0.934 88 E CA 0.485 56.918 56.400 0.055 0.000 0.870 88 E CB 0.266 29.995 29.700 0.048 0.000 0.838 88 E HN 0.545 nan 8.360 nan 0.000 0.474 89 S N 0.518 116.246 115.700 0.047 0.000 2.632 89 S HA 0.131 4.601 4.470 0.001 0.000 0.271 89 S C 1.003 175.631 174.600 0.047 0.000 1.260 89 S CA -0.626 57.599 58.200 0.042 0.000 1.010 89 S CB 1.866 65.088 63.200 0.037 0.000 0.965 89 S HN 0.201 nan 8.310 nan 0.000 0.534 90 E N 0.956 121.181 120.200 0.043 0.000 2.160 90 E HA -0.236 4.115 4.350 0.001 0.000 0.195 90 E C 1.604 178.235 176.600 0.052 0.000 0.991 90 E CA 1.273 57.700 56.400 0.046 0.000 0.810 90 E CB -0.097 29.626 29.700 0.039 0.000 0.742 90 E HN 0.674 nan 8.360 nan 0.000 0.466 91 K N 0.774 121.202 120.400 0.047 0.000 2.063 91 K HA -0.168 4.152 4.320 0.001 0.000 0.208 91 K C 1.835 178.473 176.600 0.062 0.000 1.048 91 K CA 1.782 58.099 56.287 0.050 0.000 0.928 91 K CB 0.049 32.571 32.500 0.036 0.000 0.713 91 K HN 0.213 nan 8.250 nan 0.000 0.442 92 E N -0.363 119.873 120.200 0.059 0.000 2.076 92 E HA -0.148 4.203 4.350 0.001 0.000 0.190 92 E C 2.116 178.764 176.600 0.079 0.000 0.979 92 E CA 0.797 57.238 56.400 0.068 0.000 0.807 92 E CB 0.034 29.772 29.700 0.062 0.000 0.761 92 E HN 0.375 nan 8.360 nan 0.000 0.454 93 Q N 0.458 120.303 119.800 0.076 0.000 2.124 93 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 93 Q C 2.254 178.306 176.000 0.087 0.000 0.977 93 Q CA 0.961 56.814 55.803 0.084 0.000 0.850 93 Q CB -0.079 28.706 28.738 0.078 0.000 0.901 93 Q HN 0.351 nan 8.270 nan 0.000 0.429 94 I N 0.540 121.161 120.570 0.086 0.000 2.113 94 I HA -0.303 3.868 4.170 0.001 0.000 0.238 94 I C 2.348 178.537 176.117 0.120 0.000 1.070 94 I CA 1.314 62.668 61.300 0.090 0.000 1.332 94 I CB -0.288 37.764 38.000 0.087 0.000 1.044 94 I HN 0.151 nan 8.210 nan 0.000 0.402 95 R N 0.446 121.048 120.500 0.171 0.000 2.127 95 R HA -0.233 4.107 4.340 0.001 0.000 0.238 95 R C 2.145 178.572 176.300 0.213 0.000 1.134 95 R CA 1.592 57.868 56.100 0.295 0.000 0.975 95 R CB -0.456 30.030 30.300 0.310 0.000 0.865 95 R HN 0.523 nan 8.270 nan 0.000 0.447 96 E N 1.073 121.343 120.200 0.115 0.000 2.047 96 E HA -0.182 4.169 4.350 0.001 0.000 0.191 96 E C 1.087 177.714 176.600 0.045 0.000 0.987 96 E CA 1.417 57.830 56.400 0.021 0.000 0.799 96 E CB 0.131 29.827 29.700 -0.007 0.000 0.752 96 E HN 0.202 nan 8.360 nan 0.000 0.449 97 D N 0.594 121.044 120.400 0.083 0.000 2.144 97 D HA -0.115 4.526 4.640 0.001 0.000 0.200 97 D C 2.099 178.430 176.300 0.051 0.000 0.978 97 D CA 0.828 54.880 54.000 0.086 0.000 0.833 97 D CB -0.167 40.680 40.800 0.077 0.000 0.961 97 D HN 0.314 nan 8.370 nan 0.000 0.470 98 I N 0.607 121.195 120.570 0.029 0.000 2.127 98 I HA -0.253 3.917 4.170 0.001 0.000 0.241 98 I C 2.496 178.572 176.117 -0.068 0.000 1.075 98 I CA 0.845 62.121 61.300 -0.040 0.000 1.334 98 I CB -0.211 37.738 38.000 -0.085 0.000 1.040 98 I HN -0.019 nan 8.210 nan 0.000 0.405 99 L N 0.340 121.547 121.223 -0.028 0.000 2.017 99 L HA -0.257 4.084 4.340 0.001 0.000 0.208 99 L C 2.661 179.600 176.870 0.116 0.000 1.073 99 L CA 1.582 56.412 54.840 -0.016 0.000 0.745 99 L CB -0.632 41.502 42.059 0.126 0.000 0.894 99 L HN 0.344 nan 8.230 nan 0.000 0.432 100 E N 0.398 120.673 120.200 0.125 0.000 2.065 100 E HA -0.279 4.071 4.350 0.001 0.000 0.201 100 E C 1.873 178.560 176.600 0.145 0.000 1.016 100 E CA 1.833 58.340 56.400 0.178 0.000 0.818 100 E CB 0.019 29.844 29.700 0.208 0.000 0.749 100 E HN 0.506 nan 8.360 nan 0.000 0.453 101 N N -0.113 118.632 118.700 0.075 0.000 2.216 101 N HA -0.148 4.593 4.740 0.001 0.000 0.183 101 N C 1.932 177.445 175.510 0.005 0.000 1.017 101 N CA 0.886 53.960 53.050 0.040 0.000 0.861 101 N CB -0.192 38.303 38.487 0.013 0.000 0.986 101 N HN 0.169 nan 8.380 nan 0.000 0.428 102 Q N 0.467 120.230 119.800 -0.061 0.000 2.079 102 Q HA 0.004 4.345 4.340 0.001 0.000 0.200 102 Q C 1.537 177.480 176.000 -0.095 0.000 0.974 102 Q CA 1.316 57.034 55.803 -0.142 0.000 0.840 102 Q CB -0.276 28.291 28.738 -0.286 0.000 0.898 102 Q HN 0.211 nan 8.270 nan 0.000 0.430 103 F N -0.828 119.136 119.950 0.023 0.000 2.186 103 F HA -0.109 4.419 4.527 0.002 0.000 0.299 103 F C 2.048 177.850 175.800 0.005 0.000 1.090 103 F CA 1.097 59.080 58.000 -0.029 0.000 1.307 103 F CB -0.496 38.416 39.000 -0.148 0.000 1.019 103 F HN 0.206 nan 8.300 nan 0.000 0.489 104 M N 0.453 120.161 119.600 0.180 0.000 2.159 104 M HA -0.181 4.300 4.480 0.001 0.000 0.263 104 M C 1.519 177.873 176.300 0.090 0.000 1.063 104 M CA 1.692 57.065 55.300 0.122 0.000 1.110 104 M CB -0.777 31.878 32.600 0.092 0.000 1.374 104 M HN -0.083 nan 8.290 nan 0.000 0.411 105 D N -0.791 119.646 120.400 0.061 0.000 2.117 105 D HA -0.091 4.550 4.640 0.001 0.000 0.198 105 D C 2.028 178.368 176.300 0.066 0.000 0.982 105 D CA 1.621 55.644 54.000 0.038 0.000 0.828 105 D CB -0.309 40.488 40.800 -0.005 0.000 0.967 105 D HN 0.326 nan 8.370 nan 0.000 0.464 106 S N 0.187 115.945 115.700 0.096 0.000 2.368 106 S HA -0.188 4.283 4.470 0.001 0.000 0.225 106 S C 1.875 176.569 174.600 0.156 0.000 1.030 106 S CA 1.025 59.309 58.200 0.140 0.000 0.999 106 S CB -0.112 63.215 63.200 0.210 0.000 0.844 106 S HN 0.265 nan 8.310 nan 0.000 0.459 107 R N 0.765 121.358 120.500 0.156 0.000 2.091 107 R HA -0.079 4.262 4.340 0.001 0.000 0.238 107 R C 2.068 178.453 176.300 0.141 0.000 1.136 107 R CA 1.533 57.726 56.100 0.156 0.000 0.959 107 R CB -0.256 30.132 30.300 0.147 0.000 0.856 107 R HN 0.276 nan 8.270 nan 0.000 0.437 108 M N 0.590 120.251 119.600 0.101 0.000 2.296 108 M HA -0.118 4.362 4.480 0.001 0.000 0.265 108 M C 2.058 178.385 176.300 0.045 0.000 1.064 108 M CA 1.497 56.834 55.300 0.061 0.000 1.109 108 M CB -0.690 31.934 32.600 0.039 0.000 1.396 108 M HN 0.303 nan 8.290 nan 0.000 0.430 109 Q N -0.229 119.618 119.800 0.078 0.000 2.124 109 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 109 Q C 2.077 178.090 176.000 0.023 0.000 0.977 109 Q CA 1.094 56.957 55.803 0.100 0.000 0.850 109 Q CB -0.163 28.691 28.738 0.192 0.000 0.901 109 Q HN 0.306 nan 8.270 nan 0.000 0.429 110 L N 0.355 121.569 121.223 -0.014 0.000 2.072 110 L HA -0.040 4.301 4.340 0.001 0.000 0.205 110 L C 2.119 178.895 176.870 -0.156 0.000 1.079 110 L CA 1.846 56.529 54.840 -0.262 0.000 0.752 110 L CB -0.765 41.219 42.059 -0.125 0.000 0.906 110 L HN 0.098 nan 8.230 nan 0.000 0.436 111 A N -0.595 122.195 122.820 -0.051 0.000 1.883 111 A HA -0.236 4.085 4.320 0.001 0.000 0.217 111 A C 2.349 179.855 177.584 -0.131 0.000 1.186 111 A CA 1.917 53.807 52.037 -0.244 0.000 0.624 111 A CB -0.535 18.405 19.000 -0.100 0.000 0.822 111 A HN 0.448 nan 8.150 nan 0.000 0.444 112 K N -0.623 119.732 120.400 -0.075 0.000 2.097 112 K HA -0.082 4.239 4.320 0.001 0.000 0.206 112 K C 2.001 178.597 176.600 -0.006 0.000 1.049 112 K CA 1.214 57.480 56.287 -0.036 0.000 0.933 112 K CB -0.374 32.112 32.500 -0.023 0.000 0.717 112 K HN 0.524 nan 8.250 nan 0.000 0.442 113 L N 0.813 122.006 121.223 -0.050 0.000 2.027 113 L HA -0.191 4.149 4.340 0.001 0.000 0.206 113 L C 2.021 179.001 176.870 0.183 0.000 1.074 113 L CA 1.611 56.457 54.840 0.009 0.000 0.745 113 L CB -0.401 41.537 42.059 -0.201 0.000 0.898 113 L HN 0.279 nan 8.230 nan 0.000 0.433 114 C N -0.996 118.315 119.300 0.018 0.000 2.481 114 C HA -0.086 4.375 4.460 0.001 0.000 0.275 114 C C 2.229 177.046 174.990 -0.288 0.000 1.419 114 C CA -0.093 58.873 59.018 -0.086 0.000 1.773 114 C CB -1.256 26.466 27.740 -0.030 0.000 1.862 114 C HN 0.526 nan 8.230 nan 0.000 0.530 115 Y N -0.327 119.847 120.300 -0.211 0.000 2.462 115 Y HA 0.175 4.726 4.550 0.001 0.000 0.261 115 Y C 1.066 176.912 175.900 -0.091 0.000 1.146 115 Y CA 0.306 58.290 58.100 -0.194 0.000 1.283 115 Y CB -0.047 38.263 38.460 -0.249 0.000 1.090 115 Y HN 0.220 nan 8.280 nan 0.000 0.526 116 D N 0.819 121.284 120.400 0.108 0.000 2.348 116 D HA 0.057 4.698 4.640 0.001 0.000 0.253 116 D C -1.939 174.439 176.300 0.131 0.000 1.161 116 D CA -1.670 52.395 54.000 0.109 0.000 0.876 116 D CB 1.804 42.672 40.800 0.113 0.000 1.160 116 D HN 0.052 nan 8.370 nan 0.000 0.459 117 P HA -0.044 nan 4.420 nan 0.000 0.222 117 P C 0.138 177.517 177.300 0.132 0.000 1.147 117 P CA 0.763 63.922 63.100 0.098 0.000 0.790 117 P CB 0.341 32.080 31.700 0.066 0.000 0.780 118 D N -1.673 118.800 120.400 0.121 0.000 2.370 118 D HA 0.033 4.674 4.640 0.001 0.000 0.230 118 D C 1.208 177.583 176.300 0.124 0.000 1.143 118 D CA -0.219 53.842 54.000 0.102 0.000 0.834 118 D CB -0.589 40.247 40.800 0.059 0.000 0.944 118 D HN 0.110 nan 8.370 nan 0.000 0.504 119 F N 2.307 122.277 119.950 0.033 0.000 2.063 119 F HA -0.277 4.251 4.527 0.001 0.000 0.298 119 F C 2.088 177.919 175.800 0.051 0.000 1.105 119 F CA 1.733 59.758 58.000 0.042 0.000 1.215 119 F CB 0.137 39.176 39.000 0.065 0.000 0.972 119 F HN -0.046 nan 8.300 nan 0.000 0.483 120 E N 0.120 120.320 120.200 -0.002 0.000 2.265 120 E HA -0.212 4.139 4.350 0.001 0.000 0.196 120 E C 1.995 178.522 176.600 -0.121 0.000 0.996 120 E CA 1.122 57.454 56.400 -0.114 0.000 0.832 120 E CB -0.044 29.687 29.700 0.051 0.000 0.756 120 E HN 0.538 nan 8.360 nan 0.000 0.491 121 K N -0.373 119.988 120.400 -0.064 0.000 2.186 121 K HA -0.039 4.282 4.320 0.001 0.000 0.202 121 K C 1.869 178.432 176.600 -0.063 0.000 1.052 121 K CA 0.339 56.599 56.287 -0.044 0.000 0.965 121 K CB 0.227 32.723 32.500 -0.007 0.000 0.746 121 K HN 0.052 nan 8.250 nan 0.000 0.457 122 L N 1.453 122.624 121.223 -0.086 0.000 2.307 122 L HA 0.037 4.378 4.340 0.001 0.000 0.211 122 L C 2.135 178.947 176.870 -0.097 0.000 1.099 122 L CA 1.307 56.108 54.840 -0.066 0.000 0.816 122 L CB -0.576 41.465 42.059 -0.031 0.000 0.952 122 L HN 0.044 nan 8.230 nan 0.000 0.455 123 K N 0.394 120.642 120.400 -0.254 0.000 2.059 123 K HA -0.216 4.104 4.320 0.001 0.000 0.212 123 K C -0.497 176.096 176.600 -0.011 0.000 1.050 123 K CA 1.882 58.038 56.287 -0.219 0.000 0.927 123 K CB -0.872 31.333 32.500 -0.492 0.000 0.714 123 K HN 0.201 nan 8.250 nan 0.000 0.447 124 P HA -0.157 nan 4.420 nan 0.000 0.216 124 P C 0.539 177.851 177.300 0.020 0.000 1.153 124 P CA 1.490 64.588 63.100 -0.004 0.000 0.858 124 P CB 0.050 31.736 31.700 -0.025 0.000 0.789 125 E N -1.870 118.341 120.200 0.019 0.000 2.051 125 E HA -0.234 4.116 4.350 0.001 0.000 0.192 125 E C 2.014 178.635 176.600 0.036 0.000 0.991 125 E CA 0.998 57.410 56.400 0.019 0.000 0.799 125 E CB -0.687 29.024 29.700 0.019 0.000 0.748 125 E HN 0.263 nan 8.360 nan 0.000 0.449 126 Y N 1.363 121.636 120.300 -0.045 0.000 2.114 126 Y HA -0.260 4.291 4.550 0.001 0.000 0.282 126 Y C 1.874 177.766 175.900 -0.014 0.000 1.165 126 Y CA 1.583 59.654 58.100 -0.048 0.000 1.148 126 Y CB -0.173 38.230 38.460 -0.094 0.000 0.972 126 Y HN -0.020 nan 8.280 nan 0.000 0.504 127 L N 0.446 121.729 121.223 0.100 0.000 2.046 127 L HA -0.263 4.078 4.340 0.001 0.000 0.208 127 L C 2.683 179.529 176.870 -0.041 0.000 1.077 127 L CA 1.949 56.824 54.840 0.058 0.000 0.747 127 L CB -0.896 41.244 42.059 0.134 0.000 0.896 127 L HN 0.441 nan 8.230 nan 0.000 0.432 128 Q N 0.044 119.822 119.800 -0.037 0.000 2.297 128 Q HA -0.106 4.234 4.340 0.001 0.000 0.204 128 Q C 2.023 177.975 176.000 -0.079 0.000 0.962 128 Q CA 1.335 57.114 55.803 -0.041 0.000 0.879 128 Q CB -0.157 28.566 28.738 -0.025 0.000 0.947 128 Q HN 0.430 nan 8.270 nan 0.000 0.462 129 A N 0.947 123.680 122.820 -0.145 0.000 2.030 129 A HA 0.049 4.369 4.320 0.001 0.000 0.215 129 A C 1.977 179.413 177.584 -0.247 0.000 1.164 129 A CA 0.287 52.215 52.037 -0.182 0.000 0.697 129 A CB -0.291 18.593 19.000 -0.194 0.000 0.827 129 A HN 0.331 nan 8.150 nan 0.000 0.457 130 L N 1.140 122.151 121.223 -0.354 0.000 2.013 130 L HA -0.083 4.257 4.340 0.001 0.000 0.212 130 L C -0.830 175.961 176.870 -0.133 0.000 1.073 130 L CA 2.655 57.299 54.840 -0.327 0.000 0.753 130 L CB -1.024 40.848 42.059 -0.312 0.000 0.890 130 L HN 0.234 nan 8.230 nan 0.000 0.432 131 P HA -0.147 nan 4.420 nan 0.000 0.236 131 P C 0.887 178.190 177.300 0.005 0.000 1.172 131 P CA 1.272 64.420 63.100 0.080 0.000 0.759 131 P CB 0.030 31.816 31.700 0.143 0.000 0.843 132 E N -0.896 119.254 120.200 -0.084 0.000 2.166 132 E HA 0.019 4.369 4.350 0.001 0.000 0.192 132 E C 2.100 178.577 176.600 -0.205 0.000 0.967 132 E CA 0.324 56.656 56.400 -0.114 0.000 0.840 132 E CB -0.327 29.306 29.700 -0.112 0.000 0.795 132 E HN 0.151 nan 8.360 nan 0.000 0.470 133 M N 0.681 120.148 119.600 -0.221 0.000 2.067 133 M HA -0.184 4.297 4.480 0.001 0.000 0.260 133 M C 1.732 177.843 176.300 -0.315 0.000 1.069 133 M CA 1.359 56.494 55.300 -0.275 0.000 1.117 133 M CB 0.094 32.590 32.600 -0.174 0.000 1.334 133 M HN 0.116 nan 8.290 nan 0.000 0.407 134 L N 0.676 121.736 121.223 -0.272 0.000 2.141 134 L HA -0.141 4.200 4.340 0.001 0.000 0.209 134 L C 2.334 178.769 176.870 -0.724 0.000 1.094 134 L CA 1.694 56.307 54.840 -0.379 0.000 0.763 134 L CB -1.235 40.506 42.059 -0.530 0.000 0.908 134 L HN 0.374 nan 8.230 nan 0.000 0.437 135 K N -0.261 119.692 120.400 -0.746 0.000 2.057 135 K HA -0.153 4.168 4.320 0.001 0.000 0.207 135 K C 2.102 178.556 176.600 -0.244 0.000 1.049 135 K CA 1.202 57.212 56.287 -0.462 0.000 0.931 135 K CB -0.093 32.339 32.500 -0.114 0.000 0.714 135 K HN 0.247 nan 8.250 nan 0.000 0.440 136 L N 0.074 121.115 121.223 -0.303 0.000 2.083 136 L HA -0.201 4.140 4.340 0.001 0.000 0.209 136 L C 2.242 178.961 176.870 -0.252 0.000 1.083 136 L CA 1.121 55.773 54.840 -0.314 0.000 0.752 136 L CB -0.517 41.252 42.059 -0.483 0.000 0.899 136 L HN 0.213 nan 8.230 nan 0.000 0.433 137 Y N -0.439 119.792 120.300 -0.115 0.000 2.263 137 Y HA -0.139 4.412 4.550 0.001 0.000 0.292 137 Y C 2.927 178.893 175.900 0.111 0.000 1.130 137 Y CA 0.846 58.972 58.100 0.044 0.000 1.179 137 Y CB -0.711 37.765 38.460 0.026 0.000 0.998 137 Y HN 0.068 nan 8.280 nan 0.000 0.532 138 S N -0.225 115.543 115.700 0.115 0.000 2.348 138 S HA -0.253 4.217 4.470 0.001 0.000 0.221 138 S C 2.128 176.786 174.600 0.096 0.000 1.033 138 S CA 1.387 59.645 58.200 0.097 0.000 1.010 138 S CB -0.436 62.840 63.200 0.127 0.000 0.891 138 S HN 0.486 nan 8.310 nan 0.000 0.442 139 Q N 0.225 120.077 119.800 0.087 0.000 2.096 139 Q HA -0.219 4.121 4.340 0.001 0.000 0.208 139 Q C 1.907 177.992 176.000 0.141 0.000 0.993 139 Q CA 1.779 57.636 55.803 0.090 0.000 0.862 139 Q CB -0.532 28.242 28.738 0.060 0.000 0.915 139 Q HN 0.521 nan 8.270 nan 0.000 0.416 140 F N 0.513 120.474 119.950 0.018 0.000 2.259 140 F HA -0.137 4.391 4.527 0.001 0.000 0.298 140 F C 2.099 177.903 175.800 0.008 0.000 1.088 140 F CA 0.981 59.013 58.000 0.053 0.000 1.358 140 F CB -0.251 38.835 39.000 0.143 0.000 1.040 140 F HN 0.204 nan 8.300 nan 0.000 0.505 141 L N -0.264 120.947 121.223 -0.020 0.000 2.068 141 L HA 0.226 4.566 4.340 0.001 0.000 0.204 141 L C 1.766 178.483 176.870 -0.255 0.000 1.076 141 L CA 1.561 56.176 54.840 -0.374 0.000 0.753 141 L CB -1.153 40.539 42.059 -0.612 0.000 0.910 141 L HN 0.357 nan 8.230 nan 0.000 0.439 142 G N -0.195 108.526 108.800 -0.133 0.000 2.583 142 G HA2 -0.377 3.584 3.960 0.001 0.000 0.292 142 G HA3 -0.377 3.584 3.960 0.001 0.000 0.292 142 G C 0.679 175.516 174.900 -0.105 0.000 1.203 142 G CA 0.438 45.481 45.100 -0.094 0.000 0.987 142 G HN 0.279 nan 8.290 nan 0.000 0.554 143 K N 1.572 121.914 120.400 -0.097 0.000 2.410 143 K HA 0.145 4.466 4.320 0.001 0.000 0.200 143 K C 1.097 177.629 176.600 -0.115 0.000 1.023 143 K CA 0.310 56.543 56.287 -0.090 0.000 1.149 143 K CB 0.460 32.922 32.500 -0.063 0.000 0.859 143 K HN 0.671 nan 8.250 nan 0.000 0.514 144 Q N 1.428 121.139 119.800 -0.148 0.000 2.293 144 Q HA 0.102 4.443 4.340 0.001 0.000 0.251 144 Q C -1.543 174.328 176.000 -0.215 0.000 0.930 144 Q CA -1.750 53.963 55.803 -0.150 0.000 0.893 144 Q CB 0.741 29.392 28.738 -0.144 0.000 1.215 144 Q HN -0.104 nan 8.270 nan 0.000 0.425 145 P HA -0.130 nan 4.420 nan 0.000 0.219 145 P C -0.677 176.184 177.300 -0.731 0.000 1.150 145 P CA 1.295 64.065 63.100 -0.550 0.000 0.814 145 P CB 0.305 31.653 31.700 -0.587 0.000 0.787 146 W N -2.931 118.389 121.300 0.033 0.000 2.992 146 W HA 0.418 5.078 4.660 0.001 0.000 0.342 146 W C 0.998 177.485 176.519 -0.053 0.000 1.176 146 W CA -0.949 56.459 57.345 0.105 0.000 1.118 146 W CB 0.034 29.598 29.460 0.174 0.000 1.457 146 W HN -0.341 nan 8.180 nan 0.000 0.573 147 F N 0.758 120.887 119.950 0.299 0.000 2.216 147 F HA -0.095 4.433 4.527 0.001 0.000 0.300 147 F C 1.696 177.540 175.800 0.074 0.000 1.085 147 F CA 1.349 59.423 58.000 0.125 0.000 1.326 147 F CB -0.103 38.979 39.000 0.137 0.000 1.027 147 F HN 0.042 nan 8.300 nan 0.000 0.497 148 L N -0.828 120.548 121.223 0.255 0.000 2.791 148 L HA 0.388 4.729 4.340 0.001 0.000 0.239 148 L C 1.116 178.046 176.870 0.099 0.000 1.203 148 L CA 0.338 55.261 54.840 0.138 0.000 1.002 148 L CB -0.818 41.315 42.059 0.123 0.000 1.295 148 L HN 0.340 nan 8.230 nan 0.000 0.504 149 G N 0.508 109.365 108.800 0.096 0.000 2.659 149 G HA2 -0.234 3.727 3.960 0.001 0.000 0.214 149 G HA3 -0.234 3.727 3.960 0.001 0.000 0.214 149 G C 0.025 175.018 174.900 0.154 0.000 1.191 149 G CA 0.033 45.175 45.100 0.069 0.000 1.141 149 G HN 0.136 nan 8.290 nan 0.000 0.581 150 D N 1.464 121.958 120.400 0.157 0.000 2.271 150 D HA 0.091 4.732 4.640 0.001 0.000 0.206 150 D C 1.270 177.775 176.300 0.342 0.000 0.967 150 D CA 1.283 55.413 54.000 0.218 0.000 0.867 150 D CB 0.171 41.048 40.800 0.128 0.000 0.960 150 D HN 0.713 nan 8.370 nan 0.000 0.509 151 K N 1.186 121.726 120.400 0.234 0.000 2.201 151 K HA 0.341 4.662 4.320 0.001 0.000 0.278 151 K C 0.044 176.673 176.600 0.048 0.000 1.027 151 K CA -0.643 55.732 56.287 0.146 0.000 0.909 151 K CB 2.126 34.682 32.500 0.095 0.000 1.062 151 K HN -0.126 nan 8.250 nan 0.000 0.465 152 I N 3.484 123.889 120.570 -0.275 0.000 2.634 152 I HA 0.019 4.189 4.170 0.001 0.000 0.284 152 I C -0.234 175.802 176.117 -0.134 0.000 1.124 152 I CA 0.464 61.416 61.300 -0.580 0.000 1.417 152 I CB 0.797 38.107 38.000 -1.150 0.000 1.396 152 I HN 1.088 nan 8.210 nan 0.000 0.571 153 T N 2.806 117.353 114.554 -0.010 0.000 2.669 153 T HA 0.294 4.645 4.350 0.001 0.000 0.283 153 T C 0.581 175.435 174.700 0.258 0.000 1.019 153 T CA -0.372 61.796 62.100 0.114 0.000 1.039 153 T CB 0.748 69.649 68.868 0.056 0.000 1.374 153 T HN 0.556 nan 8.240 nan 0.000 0.523 154 F N 1.248 121.295 119.950 0.161 0.000 2.186 154 F HA 0.038 4.565 4.527 0.001 0.000 0.299 154 F C 2.141 178.072 175.800 0.218 0.000 1.090 154 F CA 1.126 59.229 58.000 0.171 0.000 1.307 154 F CB -1.441 37.570 39.000 0.019 0.000 1.019 154 F HN 0.333 nan 8.300 nan 0.000 0.489 155 V N -1.210 118.436 119.914 -0.446 0.000 2.594 155 V HA -0.232 3.889 4.120 0.001 0.000 0.253 155 V C 1.759 177.765 176.094 -0.147 0.000 1.069 155 V CA 2.125 64.226 62.300 -0.331 0.000 1.082 155 V CB -1.023 30.593 31.823 -0.344 0.000 0.680 155 V HN 0.364 nan 8.190 nan 0.000 0.469 156 D N 0.200 120.646 120.400 0.076 0.000 2.219 156 D HA -0.081 4.560 4.640 0.001 0.000 0.205 156 D C 1.898 178.202 176.300 0.006 0.000 0.970 156 D CA 1.444 55.572 54.000 0.214 0.000 0.851 156 D CB -0.132 40.853 40.800 0.308 0.000 0.943 156 D HN 0.581 nan 8.370 nan 0.000 0.488 157 F N 0.969 120.930 119.950 0.019 0.000 2.206 157 F HA 0.016 4.544 4.527 0.001 0.000 0.298 157 F C 2.403 178.129 175.800 -0.123 0.000 1.090 157 F CA 0.359 58.339 58.000 -0.034 0.000 1.323 157 F CB -0.350 38.690 39.000 0.066 0.000 1.028 157 F HN -0.112 nan 8.300 nan 0.000 0.492 158 I N -0.180 120.391 120.570 0.001 0.000 2.142 158 I HA -0.308 3.862 4.170 0.001 0.000 0.240 158 I C 2.707 178.481 176.117 -0.570 0.000 1.078 158 I CA 1.198 62.377 61.300 -0.202 0.000 1.343 158 I CB -0.916 36.966 38.000 -0.198 0.000 1.046 158 I HN 0.094 nan 8.210 nan 0.000 0.405 159 A N 0.670 122.896 122.820 -0.991 0.000 1.869 159 A HA -0.342 3.979 4.320 0.001 0.000 0.218 159 A C 2.343 179.633 177.584 -0.490 0.000 1.203 159 A CA 2.291 53.473 52.037 -1.425 0.000 0.638 159 A CB -1.447 16.790 19.000 -1.272 0.000 0.831 159 A HN 0.566 nan 8.150 nan 0.000 0.450 160 Y N 1.034 121.205 120.300 -0.214 0.000 2.102 160 Y HA -0.320 4.230 4.550 0.001 0.000 0.280 160 Y C 2.099 177.893 175.900 -0.178 0.000 1.178 160 Y CA 2.426 60.405 58.100 -0.201 0.000 1.146 160 Y CB -0.557 37.248 38.460 -1.092 0.000 0.968 160 Y HN 0.458 nan 8.280 nan 0.000 0.504 161 D N -0.189 120.011 120.400 -0.335 0.000 2.087 161 D HA -0.207 4.434 4.640 0.001 0.000 0.192 161 D C 2.349 178.525 176.300 -0.207 0.000 0.993 161 D CA 2.531 56.408 54.000 -0.206 0.000 0.828 161 D CB -0.623 40.188 40.800 0.019 0.000 0.968 161 D HN 0.360 nan 8.370 nan 0.000 0.448 162 V N -0.741 119.067 119.914 -0.177 0.000 2.548 162 V HA -0.072 4.049 4.120 0.001 0.000 0.249 162 V C 2.491 178.554 176.094 -0.051 0.000 1.055 162 V CA 1.069 63.330 62.300 -0.065 0.000 1.065 162 V CB -0.651 31.191 31.823 0.031 0.000 0.681 162 V HN 0.231 nan 8.190 nan 0.000 0.462 163 L N -0.159 121.000 121.223 -0.106 0.000 2.005 163 L HA -0.051 4.289 4.340 0.001 0.000 0.207 163 L C 3.014 179.865 176.870 -0.032 0.000 1.072 163 L CA 2.115 56.944 54.840 -0.017 0.000 0.744 163 L CB -0.827 41.262 42.059 0.049 0.000 0.895 163 L HN 0.350 nan 8.230 nan 0.000 0.433 164 E N 0.828 120.908 120.200 -0.201 0.000 2.110 164 E HA -0.260 4.091 4.350 0.001 0.000 0.193 164 E C 2.253 178.806 176.600 -0.078 0.000 0.988 164 E CA 1.193 57.467 56.400 -0.210 0.000 0.804 164 E CB 0.002 29.326 29.700 -0.627 0.000 0.745 164 E HN 0.307 nan 8.360 nan 0.000 0.458 165 R N 0.366 120.812 120.500 -0.089 0.000 2.105 165 R HA -0.118 4.223 4.340 0.001 0.000 0.239 165 R C 1.916 178.281 176.300 0.108 0.000 1.135 165 R CA 1.871 57.971 56.100 0.001 0.000 0.967 165 R CB -0.181 30.100 30.300 -0.032 0.000 0.861 165 R HN 0.158 nan 8.270 nan 0.000 0.442 166 N N -0.190 118.574 118.700 0.106 0.000 2.270 166 N HA -0.170 4.571 4.740 0.001 0.000 0.181 166 N C 1.751 177.393 175.510 0.220 0.000 1.016 166 N CA 0.797 53.957 53.050 0.182 0.000 0.870 166 N CB 0.051 38.647 38.487 0.180 0.000 0.979 166 N HN 0.307 nan 8.380 nan 0.000 0.431 167 Q N 0.792 120.689 119.800 0.162 0.000 2.170 167 Q HA -0.123 4.217 4.340 0.001 0.000 0.203 167 Q C 2.043 178.144 176.000 0.168 0.000 0.976 167 Q CA 1.210 57.107 55.803 0.156 0.000 0.858 167 Q CB 0.167 28.980 28.738 0.125 0.000 0.907 167 Q HN 0.402 nan 8.270 nan 0.000 0.433 168 V N -1.544 118.487 119.914 0.195 0.000 2.488 168 V HA -0.127 3.994 4.120 0.001 0.000 0.246 168 V C 1.901 178.198 176.094 0.339 0.000 1.046 168 V CA 1.416 63.862 62.300 0.244 0.000 1.053 168 V CB -0.794 31.172 31.823 0.238 0.000 0.679 168 V HN 0.402 nan 8.190 nan 0.000 0.458 169 F N 1.980 122.008 119.950 0.131 0.000 2.146 169 F HA 0.173 4.701 4.527 0.001 0.000 0.298 169 F C 1.292 177.074 175.800 -0.030 0.000 1.096 169 F CA 1.677 59.602 58.000 -0.125 0.000 1.275 169 F CB 0.300 39.065 39.000 -0.392 0.000 1.008 169 F HN 0.401 nan 8.300 nan 0.000 0.480 170 E N -0.441 119.848 120.200 0.148 0.000 2.502 170 E HA 0.291 4.641 4.350 0.001 0.000 0.261 170 E C -2.184 174.484 176.600 0.114 0.000 0.974 170 E CA -2.560 53.885 56.400 0.074 0.000 0.795 170 E CB 1.251 31.065 29.700 0.189 0.000 1.385 170 E HN -0.102 nan 8.360 nan 0.000 0.400 171 P HA -0.190 nan 4.420 nan 0.000 0.217 171 P C 0.748 178.102 177.300 0.089 0.000 1.151 171 P CA 1.569 64.722 63.100 0.088 0.000 0.849 171 P CB 0.279 32.018 31.700 0.065 0.000 0.787 172 S N -1.800 113.945 115.700 0.076 0.000 2.593 172 S HA -0.053 4.418 4.470 0.001 0.000 0.217 172 S C 1.946 176.603 174.600 0.095 0.000 0.966 172 S CA 0.392 58.634 58.200 0.070 0.000 0.914 172 S CB -1.902 61.324 63.200 0.043 0.000 0.776 172 S HN 0.380 nan 8.310 nan 0.000 0.523 173 C N 1.281 120.663 119.300 0.137 0.000 2.413 173 C HA 0.094 4.555 4.460 0.001 0.000 0.276 173 C C 2.150 177.300 174.990 0.267 0.000 1.248 173 C CA 0.236 59.368 59.018 0.191 0.000 1.742 173 C CB -1.780 26.085 27.740 0.210 0.000 2.017 173 C HN 0.585 nan 8.230 nan 0.000 0.481 174 L N 1.100 122.470 121.223 0.246 0.000 2.599 174 L HA 0.032 4.372 4.340 0.001 0.000 0.230 174 L C 2.045 179.032 176.870 0.195 0.000 1.141 174 L CA 0.618 55.652 54.840 0.322 0.000 0.877 174 L CB -0.756 41.456 42.059 0.256 0.000 1.009 174 L HN 0.286 nan 8.230 nan 0.000 0.447 175 D N 1.467 121.913 120.400 0.077 0.000 2.116 175 D HA -0.215 4.426 4.640 0.001 0.000 0.193 175 D C 2.148 178.358 176.300 -0.149 0.000 0.998 175 D CA 1.737 55.725 54.000 -0.020 0.000 0.836 175 D CB 0.157 40.940 40.800 -0.028 0.000 0.951 175 D HN 0.328 nan 8.370 nan 0.000 0.449 176 A N -0.650 121.929 122.820 -0.401 0.000 2.206 176 A HA 0.015 4.336 4.320 0.001 0.000 0.211 176 A C 0.298 177.408 177.584 -0.790 0.000 1.158 176 A CA 0.219 51.842 52.037 -0.691 0.000 0.761 176 A CB -0.260 18.146 19.000 -0.989 0.000 0.801 176 A HN 0.120 nan 8.150 nan 0.000 0.473 177 F N 0.008 119.987 119.950 0.049 0.000 2.449 177 F HA 0.305 4.833 4.527 0.001 0.000 0.329 177 F C -1.603 174.233 175.800 0.060 0.000 1.245 177 F CA -2.754 55.279 58.000 0.056 0.000 1.193 177 F CB 0.710 39.757 39.000 0.079 0.000 1.425 177 F HN 0.023 nan 8.300 nan 0.000 0.544 178 P HA -0.275 nan 4.420 nan 0.000 0.215 178 P C 1.107 178.472 177.300 0.109 0.000 1.163 178 P CA 2.202 65.355 63.100 0.089 0.000 0.894 178 P CB 0.035 31.760 31.700 0.041 0.000 0.791 179 N N -0.017 118.743 118.700 0.099 0.000 2.258 179 N HA -0.150 4.591 4.740 0.001 0.000 0.187 179 N C 1.981 177.566 175.510 0.124 0.000 1.012 179 N CA 0.793 53.886 53.050 0.070 0.000 0.870 179 N CB -0.933 37.567 38.487 0.022 0.000 0.977 179 N HN 0.180 nan 8.380 nan 0.000 0.434 180 L N 0.286 121.623 121.223 0.190 0.000 2.131 180 L HA 0.011 4.351 4.340 0.001 0.000 0.206 180 L C 2.536 179.581 176.870 0.292 0.000 1.087 180 L CA 0.799 55.791 54.840 0.252 0.000 0.767 180 L CB -0.282 41.936 42.059 0.264 0.000 0.917 180 L HN 0.179 nan 8.230 nan 0.000 0.441 181 K N 0.155 120.690 120.400 0.225 0.000 2.026 181 K HA -0.173 4.148 4.320 0.001 0.000 0.208 181 K C 1.614 178.311 176.600 0.162 0.000 1.048 181 K CA 1.442 57.840 56.287 0.185 0.000 0.929 181 K CB -0.241 32.340 32.500 0.135 0.000 0.713 181 K HN 0.288 nan 8.250 nan 0.000 0.439 182 D N 0.414 120.891 120.400 0.129 0.000 2.144 182 D HA -0.135 4.506 4.640 0.001 0.000 0.200 182 D C 1.657 177.998 176.300 0.069 0.000 0.978 182 D CA 0.619 54.661 54.000 0.070 0.000 0.833 182 D CB -0.325 40.487 40.800 0.021 0.000 0.961 182 D HN 0.087 nan 8.370 nan 0.000 0.470 183 F N 1.637 121.582 119.950 -0.008 0.000 2.069 183 F HA -0.184 4.343 4.527 0.002 0.000 0.298 183 F C 2.146 178.053 175.800 0.178 0.000 1.113 183 F CA 1.266 59.271 58.000 0.009 0.000 1.214 183 F CB -0.361 38.677 39.000 0.064 0.000 0.978 183 F HN -0.137 nan 8.300 nan 0.000 0.474 184 I N -0.488 120.193 120.570 0.186 0.000 2.163 184 I HA -0.354 3.816 4.170 0.001 0.000 0.243 184 I C 2.496 178.701 176.117 0.147 0.000 1.085 184 I CA 1.659 63.092 61.300 0.220 0.000 1.347 184 I CB -0.709 37.467 38.000 0.294 0.000 1.044 184 I HN 0.146 nan 8.210 nan 0.000 0.408 185 S N 0.012 115.769 115.700 0.094 0.000 2.368 185 S HA -0.205 4.266 4.470 0.001 0.000 0.225 185 S C 2.052 176.652 174.600 -0.001 0.000 1.030 185 S CA 1.282 59.515 58.200 0.054 0.000 0.999 185 S CB -0.284 62.941 63.200 0.041 0.000 0.844 185 S HN 0.357 nan 8.310 nan 0.000 0.459 186 R N -0.021 120.442 120.500 -0.062 0.000 2.075 186 R HA -0.062 4.279 4.340 0.001 0.000 0.232 186 R C 2.081 178.384 176.300 0.004 0.000 1.126 186 R CA 1.316 57.354 56.100 -0.102 0.000 0.963 186 R CB -0.428 29.675 30.300 -0.327 0.000 0.858 186 R HN 0.402 nan 8.270 nan 0.000 0.435 187 F N 1.851 121.689 119.950 -0.188 0.000 2.095 187 F HA -0.158 4.370 4.527 0.001 0.000 0.298 187 F C 1.772 177.379 175.800 -0.320 0.000 1.104 187 F CA 1.900 59.738 58.000 -0.270 0.000 1.232 187 F CB -0.027 38.579 39.000 -0.657 0.000 0.987 187 F HN 0.097 nan 8.300 nan 0.000 0.475 188 E N -0.557 119.604 120.200 -0.064 0.000 2.268 188 E HA -0.097 4.254 4.350 0.001 0.000 0.195 188 E C 2.310 178.845 176.600 -0.108 0.000 0.995 188 E CA 0.689 57.039 56.400 -0.083 0.000 0.836 188 E CB -0.491 29.240 29.700 0.051 0.000 0.763 188 E HN 0.569 nan 8.360 nan 0.000 0.491 189 G N 1.069 109.817 108.800 -0.086 0.000 2.572 189 G HA2 -0.027 3.934 3.960 0.001 0.000 0.216 189 G HA3 -0.027 3.934 3.960 0.001 0.000 0.216 189 G C 0.709 175.564 174.900 -0.076 0.000 1.133 189 G CA -0.238 44.825 45.100 -0.062 0.000 0.791 189 G HN 0.031 nan 8.290 nan 0.000 0.538 190 L N 0.939 122.081 121.223 -0.136 0.000 2.540 190 L HA 0.051 4.391 4.340 0.001 0.000 0.276 190 L C 1.722 178.543 176.870 -0.083 0.000 1.212 190 L CA -0.230 54.546 54.840 -0.107 0.000 0.893 190 L CB 0.679 42.608 42.059 -0.217 0.000 1.138 190 L HN 0.270 nan 8.230 nan 0.000 0.491 191 E N 3.036 123.208 120.200 -0.046 0.000 2.068 191 E HA -0.267 4.084 4.350 0.001 0.000 0.207 191 E C 1.673 178.244 176.600 -0.049 0.000 1.032 191 E CA 2.047 58.417 56.400 -0.049 0.000 0.839 191 E CB 0.179 29.847 29.700 -0.053 0.000 0.758 191 E HN 0.543 nan 8.360 nan 0.000 0.457 192 K N -0.107 120.261 120.400 -0.053 0.000 2.209 192 K HA -0.137 4.184 4.320 0.001 0.000 0.204 192 K C 2.142 178.753 176.600 0.017 0.000 1.048 192 K CA 0.859 57.124 56.287 -0.036 0.000 0.940 192 K CB -0.031 32.417 32.500 -0.087 0.000 0.729 192 K HN 0.291 nan 8.250 nan 0.000 0.451 193 I N 1.616 122.175 120.570 -0.019 0.000 2.193 193 I HA -0.204 3.967 4.170 0.001 0.000 0.240 193 I C 2.738 178.824 176.117 -0.052 0.000 1.084 193 I CA 1.442 62.716 61.300 -0.042 0.000 1.365 193 I CB -1.649 36.173 38.000 -0.297 0.000 1.064 193 I HN 0.146 nan 8.210 nan 0.000 0.410 194 S N 2.017 117.662 115.700 -0.091 0.000 2.359 194 S HA -0.172 4.299 4.470 0.001 0.000 0.224 194 S C 2.297 176.847 174.600 -0.084 0.000 1.035 194 S CA 1.263 59.403 58.200 -0.100 0.000 1.018 194 S CB -0.936 62.219 63.200 -0.075 0.000 0.876 194 S HN 0.398 nan 8.310 nan 0.000 0.448 195 A N 1.074 123.873 122.820 -0.036 0.000 1.892 195 A HA -0.109 4.211 4.320 0.001 0.000 0.218 195 A C 2.137 179.738 177.584 0.029 0.000 1.188 195 A CA 1.844 53.876 52.037 -0.008 0.000 0.631 195 A CB -1.373 17.631 19.000 0.005 0.000 0.822 195 A HN 0.695 nan 8.150 nan 0.000 0.447 196 Y N 0.322 120.566 120.300 -0.093 0.000 2.224 196 Y HA -0.137 4.413 4.550 0.001 0.000 0.289 196 Y C 2.195 177.983 175.900 -0.187 0.000 1.146 196 Y CA 1.865 59.924 58.100 -0.069 0.000 1.182 196 Y CB -0.433 38.020 38.460 -0.011 0.000 0.983 196 Y HN 0.309 nan 8.280 nan 0.000 0.524 197 M N -0.203 119.097 119.600 -0.499 0.000 2.374 197 M HA -0.143 4.338 4.480 0.001 0.000 0.264 197 M C 1.417 177.429 176.300 -0.481 0.000 1.067 197 M CA 1.530 56.225 55.300 -1.007 0.000 1.103 197 M CB -0.156 31.907 32.600 -0.894 0.000 1.402 197 M HN 0.090 nan 8.290 nan 0.000 0.444 198 K N 0.220 120.477 120.400 -0.239 0.000 2.404 198 K HA 0.085 4.406 4.320 0.001 0.000 0.194 198 K C 0.751 177.316 176.600 -0.059 0.000 1.023 198 K CA -0.050 56.170 56.287 -0.112 0.000 1.094 198 K CB 0.211 32.668 32.500 -0.072 0.000 0.841 198 K HN 0.275 nan 8.250 nan 0.000 0.523 199 S N -0.167 115.495 115.700 -0.064 0.000 2.693 199 S HA 0.115 4.585 4.470 0.001 0.000 0.276 199 S C 1.049 175.663 174.600 0.024 0.000 1.192 199 S CA -0.662 57.541 58.200 0.005 0.000 0.994 199 S CB 1.645 64.888 63.200 0.071 0.000 1.012 199 S HN 0.129 nan 8.310 nan 0.000 0.550 200 S N 0.212 115.940 115.700 0.046 0.000 2.603 200 S HA 0.168 4.639 4.470 0.001 0.000 0.220 200 S C 0.918 175.564 174.600 0.077 0.000 0.967 200 S CA -0.215 58.017 58.200 0.054 0.000 0.920 200 S CB -0.364 62.860 63.200 0.040 0.000 0.773 200 S HN 0.693 nan 8.310 nan 0.000 0.529 201 R N -0.327 120.238 120.500 0.109 0.000 2.468 201 R HA 0.451 4.792 4.340 0.001 0.000 0.280 201 R C 0.847 177.264 176.300 0.195 0.000 0.963 201 R CA -0.330 55.874 56.100 0.174 0.000 1.083 201 R CB -0.613 29.832 30.300 0.243 0.000 1.200 201 R HN 0.364 nan 8.270 nan 0.000 0.541 202 F N 1.050 120.882 119.950 -0.197 0.000 2.022 202 F HA -0.008 4.520 4.527 0.001 0.000 0.293 202 F C 0.718 176.482 175.800 -0.061 0.000 1.142 202 F CA 0.774 58.516 58.000 -0.431 0.000 1.177 202 F CB -0.128 38.637 39.000 -0.393 0.000 0.982 202 F HN 0.026 nan 8.300 nan 0.000 0.473 203 L N 0.861 121.939 121.223 -0.242 0.000 3.571 203 L HA -0.152 4.189 4.340 0.001 0.000 0.630 203 L C -2.222 174.325 176.870 -0.538 0.000 1.265 203 L CA 0.367 55.044 54.840 -0.271 0.000 0.998 203 L CB -1.328 40.698 42.059 -0.054 0.000 1.574 203 L HN 0.262 nan 8.230 nan 0.000 0.867 204 P HA 0.035 nan 4.420 nan 0.000 0.251 204 P C 0.223 177.267 177.300 -0.428 0.000 1.223 204 P CA 0.697 63.365 63.100 -0.720 0.000 0.796 204 P CB 0.345 31.691 31.700 -0.591 0.000 1.068 205 R N -0.112 120.208 120.500 -0.301 0.000 2.707 205 R HA 0.442 4.783 4.340 0.001 0.000 0.272 205 R C -2.756 173.442 176.300 -0.170 0.000 1.011 205 R CA -2.161 53.796 56.100 -0.238 0.000 0.893 205 R CB 1.629 31.805 30.300 -0.206 0.000 1.233 205 R HN -0.102 nan 8.270 nan 0.000 0.464 206 P HA -0.015 nan 4.420 nan 0.000 0.268 206 P C 0.492 177.641 177.300 -0.251 0.000 1.208 206 P CA -0.115 62.859 63.100 -0.209 0.000 0.777 206 P CB 0.799 32.407 31.700 -0.153 0.000 0.875 207 V N 0.716 120.404 119.914 -0.376 0.000 2.346 207 V HA -0.057 4.063 4.120 0.001 0.000 0.244 207 V C 0.902 176.671 176.094 -0.541 0.000 1.037 207 V CA 1.716 63.694 62.300 -0.537 0.000 1.029 207 V CB -0.726 30.680 31.823 -0.696 0.000 0.663 207 V HN 0.382 nan 8.190 nan 0.000 0.454 208 F N -0.364 119.514 119.950 -0.120 0.000 2.639 208 F HA 0.537 5.065 4.527 0.001 0.000 0.339 208 F C 0.912 176.628 175.800 -0.139 0.000 1.071 208 F CA -1.188 56.760 58.000 -0.086 0.000 0.994 208 F CB 0.761 39.613 39.000 -0.246 0.000 1.341 208 F HN -0.051 nan 8.300 nan 0.000 0.498 209 T N -1.875 112.770 114.554 0.152 0.000 2.667 209 T HA 0.166 4.517 4.350 0.001 0.000 0.305 209 T C 0.957 175.571 174.700 -0.144 0.000 1.022 209 T CA -0.511 61.549 62.100 -0.066 0.000 0.995 209 T CB 0.442 69.200 68.868 -0.184 0.000 1.026 209 T HN 0.570 nan 8.240 nan 0.000 0.527 210 K N 0.085 120.388 120.400 -0.162 0.000 2.280 210 K HA -0.035 4.285 4.320 0.001 0.000 0.202 210 K C 2.139 178.585 176.600 -0.256 0.000 1.047 210 K CA 1.348 57.579 56.287 -0.093 0.000 0.942 210 K CB -0.353 32.227 32.500 0.134 0.000 0.739 210 K HN 0.615 nan 8.250 nan 0.000 0.457 211 M N 0.637 119.937 119.600 -0.499 0.000 2.619 211 M HA 0.036 4.517 4.480 0.001 0.000 0.251 211 M C 0.726 176.821 176.300 -0.341 0.000 1.106 211 M CA 0.040 54.989 55.300 -0.584 0.000 1.086 211 M CB 0.079 32.361 32.600 -0.529 0.000 1.465 211 M HN -0.024 nan 8.290 nan 0.000 0.506 212 A N 0.902 123.396 122.820 -0.544 0.000 2.425 212 A HA 0.289 4.610 4.320 0.001 0.000 0.249 212 A C 1.279 178.603 177.584 -0.434 0.000 1.084 212 A CA -0.385 51.132 52.037 -0.866 0.000 0.781 212 A CB 0.270 18.675 19.000 -0.991 0.000 1.019 212 A HN 0.316 nan 8.150 nan 0.000 0.490 213 V N -0.943 118.743 119.914 -0.380 0.000 3.129 213 V HA 0.164 4.285 4.120 0.001 0.000 0.259 213 V C 0.409 176.284 176.094 -0.366 0.000 1.116 213 V CA 0.743 62.867 62.300 -0.293 0.000 1.127 213 V CB -0.933 30.756 31.823 -0.222 0.000 0.742 213 V HN 0.761 nan 8.190 nan 0.000 0.474 214 W N -0.143 120.802 121.300 -0.592 0.000 2.883 214 W HA 0.655 5.316 4.660 0.001 0.000 0.335 214 W C 0.756 177.186 176.519 -0.148 0.000 1.083 214 W CA 0.081 57.154 57.345 -0.454 0.000 1.233 214 W CB 1.661 30.723 29.460 -0.664 0.000 1.412 214 W HN 0.448 nan 8.180 nan 0.000 0.490 215 G N 3.314 111.442 108.800 -1.121 0.000 2.160 215 G HA2 -0.366 3.594 3.960 0.001 0.000 0.251 215 G HA3 -0.366 3.594 3.960 0.001 0.000 0.251 215 G C -0.309 174.325 174.900 -0.444 0.000 1.008 215 G CA 0.332 44.842 45.100 -0.984 0.000 0.724 215 G HN 0.966 nan 8.290 nan 0.000 0.514 216 N N -0.740 117.740 118.700 -0.367 0.000 2.499 216 N HA 0.708 5.449 4.740 0.001 0.000 0.281 216 N C -0.055 175.338 175.510 -0.194 0.000 1.098 216 N CA -0.267 52.639 53.050 -0.240 0.000 0.979 216 N CB 1.268 39.620 38.487 -0.226 0.000 1.121 216 N HN 0.375 nan 8.380 nan 0.000 0.466 217 K N 0.000 120.319 120.400 -0.135 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.233 56.287 -0.089 0.000 0.838 217 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543