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 2q42_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIELVPCLK DNYAYILHDE DTGTVGVVDP SEAEPIIDSL KRSGRNLTYI DATA SEQUENCE LNTHHHYDHT GGNLELKDRY GAKVIGSAMD KDRIPGIDMA LKDGDKWMFA DATA SEQUENCE GHEVHVMDTP GHTKGHISLY FPGSRAIFTG DTMFSLSCGK LFEGTPKQML DATA SEQUENCE ASLQKITSLP DDTSIYCGHE YTLSNSKFAL SLEPNNEVLQ SYAAHVAELR DATA SEQUENCE SKKLPTIPTT VKMEKACNPF LRSSNTDIRR ALRIPEAADE AEALGIIRKA DATA SEQUENCE KDDF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 Q N 3.803 123.560 119.800 -0.072 0.000 2.230 2 Q HA 0.656 4.996 4.340 0.001 0.000 0.248 2 Q C -1.534 174.433 176.000 -0.055 0.000 0.915 2 Q CA -0.483 55.302 55.803 -0.029 0.000 0.900 2 Q CB 1.280 30.051 28.738 0.055 0.000 1.229 2 Q HN 0.770 nan 8.270 nan 0.000 0.439 3 I N 3.464 123.991 120.570 -0.071 0.000 2.502 3 I HA 0.203 4.373 4.170 0.001 0.000 0.276 3 I C -0.457 175.664 176.117 0.006 0.000 1.057 3 I CA -0.340 60.889 61.300 -0.119 0.000 1.163 3 I CB 1.391 39.181 38.000 -0.350 0.000 1.288 3 I HN 0.638 nan 8.210 nan 0.000 0.479 4 E N 6.932 127.157 120.200 0.041 0.000 2.217 4 E HA 0.223 4.573 4.350 0.001 0.000 0.279 4 E C -0.772 175.891 176.600 0.106 0.000 1.068 4 E CA -0.514 55.925 56.400 0.065 0.000 0.882 4 E CB 1.075 30.796 29.700 0.034 0.000 1.039 4 E HN 0.547 nan 8.360 nan 0.000 0.418 5 L N 5.329 126.622 121.223 0.117 0.000 2.290 5 L HA 0.362 4.702 4.340 0.001 0.000 0.284 5 L C -1.342 175.539 176.870 0.018 0.000 1.078 5 L CA -0.625 54.261 54.840 0.076 0.000 0.815 5 L CB 0.896 43.018 42.059 0.105 0.000 1.162 5 L HN 0.333 nan 8.230 nan 0.000 0.435 6 V N 6.386 126.265 119.914 -0.058 0.000 2.380 6 V HA 0.392 4.512 4.120 0.001 0.000 0.286 6 V C -2.219 173.861 176.094 -0.025 0.000 1.015 6 V CA -1.464 60.815 62.300 -0.035 0.000 0.834 6 V CB 1.422 33.204 31.823 -0.068 0.000 1.009 6 V HN 0.738 nan 8.190 nan 0.000 0.428 7 P HA 0.400 nan 4.420 nan 0.000 0.280 7 P C -0.738 176.497 177.300 -0.108 0.000 1.244 7 P CA -0.210 62.850 63.100 -0.066 0.000 0.784 7 P CB 0.702 32.368 31.700 -0.057 0.000 0.913 8 C N 3.424 122.624 119.300 -0.166 0.000 2.634 8 C HA 0.528 4.989 4.460 0.001 0.000 0.313 8 C C 1.012 175.911 174.990 -0.152 0.000 1.198 8 C CA -0.407 58.521 59.018 -0.149 0.000 1.605 8 C CB 0.045 27.681 27.740 -0.173 0.000 2.196 8 C HN 0.723 nan 8.230 nan 0.000 0.486 9 L N 0.863 122.020 121.223 -0.110 0.000 6.032 9 L HA -0.358 3.982 4.340 0.001 0.000 0.053 9 L C 1.765 178.582 176.870 -0.089 0.000 2.286 9 L CA 1.435 56.225 54.840 -0.084 0.000 1.682 9 L CB -1.161 40.853 42.059 -0.075 0.000 2.737 9 L HN 0.752 nan 8.230 nan 0.000 0.986 10 K N 0.576 120.927 120.400 -0.081 0.000 2.078 10 K HA -0.040 4.281 4.320 0.001 0.000 0.203 10 K C 0.766 177.281 176.600 -0.142 0.000 1.043 10 K CA 2.040 58.277 56.287 -0.083 0.000 0.960 10 K CB 0.024 32.497 32.500 -0.045 0.000 0.761 10 K HN 0.825 nan 8.250 nan 0.000 0.448 11 D N -2.167 118.129 120.400 -0.174 0.000 2.704 11 D HA 0.119 4.759 4.640 0.001 0.000 0.291 11 D C -0.782 175.297 176.300 -0.369 0.000 1.610 11 D CA -0.490 53.329 54.000 -0.300 0.000 0.807 11 D CB -0.892 39.693 40.800 -0.359 0.000 1.233 11 D HN -0.009 nan 8.370 nan 0.000 0.445 12 N N -0.144 118.352 118.700 -0.340 0.000 2.381 12 N HA 0.347 5.088 4.740 0.001 0.000 0.254 12 N C -1.292 173.902 175.510 -0.526 0.000 1.264 12 N CA 0.142 52.868 53.050 -0.540 0.000 0.942 12 N CB 0.460 38.679 38.487 -0.447 0.000 1.190 12 N HN 0.018 nan 8.380 nan 0.000 0.495 13 Y N 0.284 120.388 120.300 -0.328 0.000 2.332 13 Y HA 0.572 5.122 4.550 0.001 0.000 0.326 13 Y C -0.189 175.415 175.900 -0.494 0.000 0.978 13 Y CA -1.197 56.688 58.100 -0.359 0.000 1.205 13 Y CB 0.975 39.317 38.460 -0.196 0.000 1.131 13 Y HN 0.511 nan 8.280 nan 0.000 0.462 14 A N 3.460 126.079 122.820 -0.335 0.000 2.294 14 A HA 0.840 5.160 4.320 0.001 0.000 0.330 14 A C -1.880 175.349 177.584 -0.593 0.000 1.133 14 A CA -0.462 51.381 52.037 -0.324 0.000 0.836 14 A CB 0.689 19.582 19.000 -0.179 0.000 1.190 14 A HN 0.626 nan 8.150 nan 0.000 0.492 15 Y N 0.055 120.335 120.300 -0.033 0.000 2.386 15 Y HA 0.472 5.022 4.550 0.001 0.000 0.334 15 Y C -0.192 175.616 175.900 -0.154 0.000 1.002 15 Y CA -0.427 57.620 58.100 -0.089 0.000 1.068 15 Y CB 1.806 40.180 38.460 -0.144 0.000 1.203 15 Y HN 0.501 nan 8.280 nan 0.000 0.443 16 I N 5.142 125.725 120.570 0.022 0.000 2.315 16 I HA 0.298 4.469 4.170 0.001 0.000 0.291 16 I C -0.708 175.393 176.117 -0.026 0.000 1.006 16 I CA -0.410 60.880 61.300 -0.016 0.000 1.265 16 I CB 0.718 38.708 38.000 -0.017 0.000 1.387 16 I HN 0.407 nan 8.210 nan 0.000 0.475 17 L N 6.883 128.075 121.223 -0.052 0.000 2.309 17 L HA 0.490 4.831 4.340 0.001 0.000 0.282 17 L C -0.222 176.791 176.870 0.239 0.000 1.036 17 L CA -0.577 54.209 54.840 -0.089 0.000 0.806 17 L CB 1.181 42.971 42.059 -0.449 0.000 1.220 17 L HN 0.603 nan 8.230 nan 0.000 0.429 18 H N 1.648 120.797 119.070 0.131 0.000 2.934 18 H HA 0.200 4.756 4.556 0.001 0.000 0.340 18 H C -1.657 173.793 175.328 0.203 0.000 1.008 18 H CA -0.761 55.403 56.048 0.194 0.000 1.317 18 H CB 2.422 32.227 29.762 0.072 0.000 1.670 18 H HN 0.692 nan 8.280 nan 0.000 0.516 19 D N 3.493 124.005 120.400 0.187 0.000 2.280 19 D HA -0.001 4.639 4.640 0.001 0.000 0.243 19 D C 1.189 177.275 176.300 -0.357 0.000 1.129 19 D CA -0.293 53.680 54.000 -0.045 0.000 0.848 19 D CB 1.189 41.968 40.800 -0.035 0.000 1.107 19 D HN 0.764 nan 8.370 nan 0.000 0.471 20 E N 2.340 122.307 120.200 -0.389 0.000 2.274 20 E HA -0.178 4.172 4.350 0.001 0.000 0.194 20 E C 0.948 177.463 176.600 -0.143 0.000 0.996 20 E CA 0.390 56.563 56.400 -0.378 0.000 0.840 20 E CB 0.080 29.627 29.700 -0.256 0.000 0.772 20 E HN 0.470 nan 8.360 nan 0.000 0.491 21 D N 1.281 121.639 120.400 -0.070 0.000 2.234 21 D HA -0.084 4.556 4.640 0.001 0.000 0.205 21 D C 1.560 177.855 176.300 -0.009 0.000 0.962 21 D CA 1.882 55.875 54.000 -0.011 0.000 0.855 21 D CB 0.398 41.223 40.800 0.042 0.000 0.951 21 D HN 0.387 nan 8.370 nan 0.000 0.500 22 T N -5.103 109.442 114.554 -0.015 0.000 2.986 22 T HA 0.355 4.706 4.350 0.001 0.000 0.264 22 T C 1.525 176.241 174.700 0.027 0.000 0.964 22 T CA 0.741 62.835 62.100 -0.010 0.000 0.895 22 T CB 1.000 69.841 68.868 -0.045 0.000 1.163 22 T HN 0.092 nan 8.240 nan 0.000 0.517 23 G N 1.492 110.354 108.800 0.103 0.000 2.179 23 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 23 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 23 G C 0.190 175.166 174.900 0.126 0.000 0.977 23 G CA 0.206 45.433 45.100 0.211 0.000 0.641 23 G HN 0.742 nan 8.290 nan 0.000 0.533 24 T N 0.655 115.234 114.554 0.041 0.000 2.930 24 T HA 0.478 4.828 4.350 0.001 0.000 0.306 24 T C 0.367 175.140 174.700 0.121 0.000 1.045 24 T CA 0.513 62.576 62.100 -0.061 0.000 1.134 24 T CB 2.102 70.788 68.868 -0.303 0.000 0.961 24 T HN 0.624 nan 8.240 nan 0.000 0.545 25 V N 1.613 121.606 119.914 0.131 0.000 2.876 25 V HA 0.884 5.004 4.120 0.001 0.000 0.312 25 V C 0.502 176.805 176.094 0.349 0.000 1.085 25 V CA -0.795 61.663 62.300 0.262 0.000 0.945 25 V CB 2.353 34.196 31.823 0.033 0.000 1.017 25 V HN 1.057 nan 8.190 nan 0.000 0.428 26 G N 0.400 109.427 108.800 0.379 0.000 2.798 26 G HA2 0.636 4.596 3.960 0.001 0.000 0.286 26 G HA3 0.636 4.596 3.960 0.001 0.000 0.286 26 G C -1.674 173.279 174.900 0.088 0.000 1.389 26 G CA -0.703 44.585 45.100 0.312 0.000 0.894 26 G HN 0.866 nan 8.290 nan 0.000 0.488 27 V N 1.135 121.073 119.914 0.041 0.000 2.558 27 V HA 0.306 4.426 4.120 0.001 0.000 0.261 27 V C -0.320 175.745 176.094 -0.048 0.000 0.958 27 V CA -0.491 61.796 62.300 -0.022 0.000 0.852 27 V CB 0.802 32.617 31.823 -0.014 0.000 1.067 27 V HN 0.588 nan 8.190 nan 0.000 0.468 28 V N 6.418 126.259 119.914 -0.123 0.000 2.441 28 V HA 0.132 4.252 4.120 0.001 0.000 0.279 28 V C 0.403 176.514 176.094 0.028 0.000 0.990 28 V CA 0.711 62.943 62.300 -0.113 0.000 1.116 28 V CB -0.364 31.254 31.823 -0.343 0.000 0.977 28 V HN 1.048 nan 8.190 nan 0.000 0.470 29 D N 4.837 125.252 120.400 0.026 0.000 3.515 29 D HA -0.103 4.537 4.640 0.001 0.000 0.247 29 D C -2.200 174.067 176.300 -0.055 0.000 1.084 29 D CA 0.211 54.227 54.000 0.027 0.000 1.030 29 D CB -0.335 40.556 40.800 0.152 0.000 0.946 29 D HN 0.527 nan 8.370 nan 0.000 0.420 30 P HA 0.104 nan 4.420 nan 0.000 0.241 30 P C 0.794 178.014 177.300 -0.135 0.000 1.780 30 P CA -0.243 62.804 63.100 -0.087 0.000 1.111 30 P CB 1.108 32.782 31.700 -0.044 0.000 1.852 31 S N 2.353 117.938 115.700 -0.191 0.000 2.520 31 S HA -0.145 4.326 4.470 0.001 0.000 0.249 31 S C 0.542 175.009 174.600 -0.222 0.000 0.983 31 S CA 0.867 58.917 58.200 -0.250 0.000 0.958 31 S CB -0.426 62.608 63.200 -0.276 0.000 0.750 31 S HN 0.641 nan 8.310 nan 0.000 0.527 32 E N -2.563 117.545 120.200 -0.154 0.000 2.419 32 E HA 0.534 4.885 4.350 0.001 0.000 0.285 32 E C 0.108 176.670 176.600 -0.064 0.000 1.079 32 E CA -0.307 56.025 56.400 -0.113 0.000 0.864 32 E CB 0.416 30.058 29.700 -0.098 0.000 1.216 32 E HN -0.049 nan 8.360 nan 0.000 0.428 33 A N 1.804 124.603 122.820 -0.035 0.000 1.825 33 A HA -0.162 4.158 4.320 0.001 0.000 0.214 33 A C 1.710 179.306 177.584 0.019 0.000 1.206 33 A CA 1.842 53.886 52.037 0.012 0.000 0.609 33 A CB -0.889 18.124 19.000 0.023 0.000 0.851 33 A HN 0.716 nan 8.150 nan 0.000 0.445 34 E N -0.045 120.160 120.200 0.008 0.000 2.196 34 E HA -0.230 4.121 4.350 0.001 0.000 0.222 34 E C -0.416 176.186 176.600 0.002 0.000 1.072 34 E CA 2.645 59.050 56.400 0.009 0.000 0.902 34 E CB -1.704 27.994 29.700 -0.005 0.000 0.780 34 E HN 0.523 nan 8.360 nan 0.000 0.467 35 P HA -0.054 nan 4.420 nan 0.000 0.223 35 P C 0.432 177.718 177.300 -0.024 0.000 1.151 35 P CA 0.867 63.952 63.100 -0.024 0.000 0.787 35 P CB 0.167 31.843 31.700 -0.041 0.000 0.788 36 I N -1.607 118.951 120.570 -0.019 0.000 3.812 36 I HA 0.121 4.291 4.170 0.001 0.000 0.319 36 I C 1.493 177.590 176.117 -0.033 0.000 1.353 36 I CA 0.202 61.483 61.300 -0.032 0.000 1.170 36 I CB -1.164 36.818 38.000 -0.030 0.000 1.057 36 I HN 0.033 nan 8.210 nan 0.000 0.411 37 I N 0.203 120.774 120.570 0.001 0.000 3.132 37 I HA -0.001 4.169 4.170 0.001 0.000 0.255 37 I C 1.585 177.703 176.117 0.002 0.000 1.118 37 I CA 0.395 61.714 61.300 0.032 0.000 1.463 37 I CB 0.059 38.117 38.000 0.097 0.000 1.356 37 I HN -0.011 nan 8.210 nan 0.000 0.463 38 D N 0.553 120.954 120.400 0.003 0.000 2.350 38 D HA -0.126 4.514 4.640 0.001 0.000 0.216 38 D C 2.108 178.394 176.300 -0.025 0.000 0.968 38 D CA 0.943 54.940 54.000 -0.004 0.000 0.894 38 D CB 0.006 40.805 40.800 -0.001 0.000 0.909 38 D HN 0.112 nan 8.370 nan 0.000 0.520 39 S N -0.214 115.463 115.700 -0.038 0.000 2.377 39 S HA -0.002 4.469 4.470 0.001 0.000 0.223 39 S C 1.948 176.498 174.600 -0.084 0.000 1.030 39 S CA 0.204 58.373 58.200 -0.052 0.000 0.970 39 S CB -0.136 63.034 63.200 -0.050 0.000 0.830 39 S HN 0.191 nan 8.310 nan 0.000 0.473 40 L N 1.016 122.170 121.223 -0.115 0.000 2.351 40 L HA -0.030 4.311 4.340 0.001 0.000 0.220 40 L C 0.573 177.368 176.870 -0.124 0.000 1.127 40 L CA 0.669 55.412 54.840 -0.162 0.000 0.786 40 L CB -0.439 41.463 42.059 -0.260 0.000 0.914 40 L HN 0.098 nan 8.230 nan 0.000 0.443 41 K N 0.814 121.166 120.400 -0.080 0.000 2.315 41 K HA 0.100 4.420 4.320 0.001 0.000 0.291 41 K C 0.509 177.076 176.600 -0.056 0.000 1.074 41 K CA 0.282 56.537 56.287 -0.054 0.000 0.936 41 K CB 1.347 33.830 32.500 -0.028 0.000 1.049 41 K HN 0.084 nan 8.250 nan 0.000 0.471 42 R N 0.364 120.827 120.500 -0.061 0.000 4.515 42 R HA 0.124 4.465 4.340 0.001 0.000 0.095 42 R C -0.492 175.786 176.300 -0.036 0.000 0.665 42 R CA 0.343 56.412 56.100 -0.052 0.000 1.345 42 R CB 0.417 30.667 30.300 -0.083 0.000 1.556 42 R HN 0.291 nan 8.270 nan 0.000 0.411 43 S N 0.086 115.759 115.700 -0.045 0.000 2.680 43 S HA 0.422 4.893 4.470 0.001 0.000 0.153 43 S C -0.041 174.541 174.600 -0.030 0.000 1.224 43 S CA -0.224 57.961 58.200 -0.025 0.000 1.197 43 S CB 0.995 64.191 63.200 -0.008 0.000 1.634 43 S HN 0.827 nan 8.310 nan 0.000 0.422 44 G N 2.118 110.899 108.800 -0.033 0.000 2.196 44 G HA2 -0.339 3.622 3.960 0.001 0.000 0.268 44 G HA3 -0.339 3.622 3.960 0.001 0.000 0.268 44 G C 0.268 175.137 174.900 -0.051 0.000 0.975 44 G CA 0.245 45.326 45.100 -0.031 0.000 0.648 44 G HN 0.575 nan 8.290 nan 0.000 0.538 45 R N 1.413 121.867 120.500 -0.077 0.000 4.045 45 R HA 0.190 4.531 4.340 0.001 0.000 0.174 45 R C 1.455 177.668 176.300 -0.146 0.000 1.805 45 R CA 0.345 56.377 56.100 -0.114 0.000 1.368 45 R CB -0.487 29.700 30.300 -0.189 0.000 1.362 45 R HN 0.829 nan 8.270 nan 0.000 0.777 46 N N 0.499 119.122 118.700 -0.128 0.000 2.216 46 N HA -0.057 4.684 4.740 0.001 0.000 0.258 46 N C -0.303 175.055 175.510 -0.254 0.000 1.262 46 N CA -0.233 52.698 53.050 -0.197 0.000 0.907 46 N CB 0.164 38.590 38.487 -0.101 0.000 0.977 46 N HN 0.121 nan 8.380 nan 0.000 0.436 47 L N -0.782 120.254 121.223 -0.311 0.000 2.319 47 L HA 0.430 4.771 4.340 0.001 0.000 0.281 47 L C 0.265 177.069 176.870 -0.109 0.000 1.005 47 L CA -0.109 54.594 54.840 -0.229 0.000 0.828 47 L CB 1.049 42.890 42.059 -0.363 0.000 1.227 47 L HN 0.727 nan 8.230 nan 0.000 0.415 48 T N 3.581 118.071 114.554 -0.106 0.000 2.739 48 T HA 0.111 4.462 4.350 0.001 0.000 0.246 48 T C -0.172 174.386 174.700 -0.237 0.000 1.058 48 T CA 1.220 63.153 62.100 -0.279 0.000 1.184 48 T CB -0.202 68.360 68.868 -0.510 0.000 0.887 48 T HN 0.335 nan 8.240 nan 0.000 0.408 49 Y N -0.121 120.311 120.300 0.220 0.000 2.528 49 Y HA 0.670 5.221 4.550 0.001 0.000 0.335 49 Y C -0.133 175.846 175.900 0.131 0.000 1.093 49 Y CA -1.872 56.361 58.100 0.222 0.000 1.134 49 Y CB 0.884 39.588 38.460 0.406 0.000 1.253 49 Y HN 0.076 nan 8.280 nan 0.000 0.478 50 I N 3.262 123.985 120.570 0.256 0.000 2.466 50 I HA 0.364 4.534 4.170 0.001 0.000 0.289 50 I C -1.518 174.618 176.117 0.031 0.000 1.026 50 I CA -0.623 60.743 61.300 0.110 0.000 1.078 50 I CB 1.478 39.527 38.000 0.083 0.000 1.249 50 I HN 0.262 nan 8.210 nan 0.000 0.429 51 L N 6.368 127.577 121.223 -0.024 0.000 2.376 51 L HA 0.427 4.768 4.340 0.001 0.000 0.275 51 L C -0.884 175.956 176.870 -0.050 0.000 0.987 51 L CA -0.478 54.301 54.840 -0.101 0.000 0.828 51 L CB 1.604 43.566 42.059 -0.162 0.000 1.249 51 L HN 0.527 nan 8.230 nan 0.000 0.409 52 N N -0.407 118.270 118.700 -0.038 0.000 2.476 52 N HA 0.344 5.084 4.740 0.001 0.000 0.257 52 N C 0.909 176.435 175.510 0.028 0.000 0.970 52 N CA -0.597 52.452 53.050 -0.001 0.000 0.938 52 N CB 1.215 39.699 38.487 -0.005 0.000 1.144 52 N HN 0.631 nan 8.380 nan 0.000 0.500 53 T N -1.996 112.621 114.554 0.105 0.000 2.737 53 T HA -0.215 4.135 4.350 0.001 0.000 0.269 53 T C 0.566 175.311 174.700 0.074 0.000 1.040 53 T CA 1.347 63.564 62.100 0.195 0.000 1.142 53 T CB -0.811 68.306 68.868 0.415 0.000 0.861 53 T HN 0.776 nan 8.240 nan 0.000 0.456 54 H N -0.799 118.104 119.070 -0.279 0.000 2.928 54 H HA 0.345 4.901 4.556 0.001 0.000 0.285 54 H C 0.651 175.942 175.328 -0.061 0.000 1.438 54 H CA -0.378 55.486 56.048 -0.307 0.000 1.176 54 H CB 0.089 29.452 29.762 -0.665 0.000 1.864 54 H HN 0.287 nan 8.280 nan 0.000 0.567 55 H N -0.501 118.534 119.070 -0.059 0.000 2.539 55 H HA 0.171 4.728 4.556 0.001 0.000 0.269 55 H C -0.622 174.768 175.328 0.105 0.000 0.980 55 H CA -0.207 55.837 56.048 -0.006 0.000 1.152 55 H CB -0.228 29.533 29.762 -0.001 0.000 1.407 55 H HN 0.524 nan 8.280 nan 0.000 0.564 56 H N 0.237 119.195 119.070 -0.186 0.000 2.790 56 H HA -0.094 4.463 4.556 0.001 0.000 0.358 56 H C 0.692 176.058 175.328 0.064 0.000 1.103 56 H CA 0.014 55.984 56.048 -0.130 0.000 1.426 56 H CB 0.971 30.826 29.762 0.154 0.000 1.424 56 H HN 0.126 nan 8.280 nan 0.000 0.599 57 Y N 2.572 122.928 120.300 0.094 0.000 2.132 57 Y HA -0.355 4.195 4.550 0.001 0.000 0.280 57 Y C 2.161 178.074 175.900 0.022 0.000 1.193 57 Y CA 2.249 60.375 58.100 0.043 0.000 1.157 57 Y CB -0.164 38.301 38.460 0.007 0.000 0.966 57 Y HN 0.782 nan 8.280 nan 0.000 0.511 58 D N -2.296 118.126 120.400 0.036 0.000 2.371 58 D HA -0.165 4.475 4.640 0.001 0.000 0.221 58 D C 0.919 176.947 176.300 -0.453 0.000 0.986 58 D CA 1.220 55.106 54.000 -0.189 0.000 0.899 58 D CB -0.735 40.030 40.800 -0.058 0.000 0.902 58 D HN 0.575 nan 8.370 nan 0.000 0.530 59 H N -0.332 118.656 119.070 -0.136 0.000 2.672 59 H HA 0.164 4.721 4.556 0.001 0.000 0.277 59 H C 0.728 175.950 175.328 -0.176 0.000 1.074 59 H CA 0.862 56.775 56.048 -0.225 0.000 1.173 59 H CB 1.003 30.447 29.762 -0.530 0.000 1.558 59 H HN 0.335 nan 8.280 nan 0.000 0.539 60 T N -4.473 110.026 114.554 -0.092 0.000 3.252 60 T HA 0.112 4.462 4.350 0.001 0.000 0.295 60 T C 1.991 176.605 174.700 -0.142 0.000 0.897 60 T CA 0.420 62.480 62.100 -0.066 0.000 0.905 60 T CB -0.053 68.824 68.868 0.015 0.000 1.202 60 T HN 0.147 nan 8.240 nan 0.000 0.592 61 G N 2.264 110.873 108.800 -0.319 0.000 2.574 61 G HA2 -0.042 3.918 3.960 0.001 0.000 0.220 61 G HA3 -0.042 3.918 3.960 0.001 0.000 0.220 61 G C 1.448 176.218 174.900 -0.217 0.000 1.173 61 G CA 0.834 45.653 45.100 -0.469 0.000 0.772 61 G HN 0.741 nan 8.290 nan 0.000 0.585 62 G N -0.110 108.594 108.800 -0.161 0.000 3.124 62 G HA2 0.046 4.007 3.960 0.001 0.000 0.212 62 G HA3 0.046 4.007 3.960 0.001 0.000 0.212 62 G C 1.367 176.246 174.900 -0.034 0.000 1.181 62 G CA 0.487 45.539 45.100 -0.080 0.000 0.803 62 G HN 0.347 nan 8.290 nan 0.000 0.529 63 N N 0.820 119.500 118.700 -0.033 0.000 2.013 63 N HA -0.069 4.672 4.740 0.001 0.000 0.195 63 N C 2.212 177.731 175.510 0.015 0.000 1.051 63 N CA 0.915 53.965 53.050 0.000 0.000 0.851 63 N CB -0.263 38.227 38.487 0.005 0.000 1.044 63 N HN 0.288 nan 8.380 nan 0.000 0.422 64 L N 0.490 121.720 121.223 0.011 0.000 2.141 64 L HA -0.103 4.238 4.340 0.001 0.000 0.209 64 L C 2.290 179.160 176.870 -0.000 0.000 1.094 64 L CA 1.010 55.858 54.840 0.012 0.000 0.763 64 L CB -0.374 41.695 42.059 0.017 0.000 0.908 64 L HN 0.353 nan 8.230 nan 0.000 0.437 65 E N 0.750 120.945 120.200 -0.008 0.000 2.046 65 E HA -0.186 4.165 4.350 0.001 0.000 0.190 65 E C 2.349 178.923 176.600 -0.043 0.000 0.982 65 E CA 0.872 57.253 56.400 -0.031 0.000 0.800 65 E CB 0.038 29.721 29.700 -0.028 0.000 0.756 65 E HN 0.444 nan 8.360 nan 0.000 0.449 66 L N 0.823 122.057 121.223 0.019 0.000 2.217 66 L HA -0.114 4.226 4.340 0.001 0.000 0.211 66 L C 2.716 179.653 176.870 0.113 0.000 1.107 66 L CA 0.961 55.868 54.840 0.113 0.000 0.783 66 L CB -0.317 41.842 42.059 0.167 0.000 0.919 66 L HN 0.116 nan 8.230 nan 0.000 0.442 67 K N 0.473 120.909 120.400 0.061 0.000 2.025 67 K HA -0.242 4.078 4.320 0.001 0.000 0.207 67 K C 1.722 178.339 176.600 0.029 0.000 1.049 67 K CA 2.141 58.465 56.287 0.062 0.000 0.933 67 K CB -0.004 32.524 32.500 0.047 0.000 0.714 67 K HN 0.153 nan 8.250 nan 0.000 0.438 68 D N -0.065 120.326 120.400 -0.015 0.000 2.137 68 D HA -0.101 4.540 4.640 0.001 0.000 0.202 68 D C 2.058 178.291 176.300 -0.113 0.000 0.970 68 D CA 0.777 54.751 54.000 -0.043 0.000 0.837 68 D CB 0.077 40.852 40.800 -0.042 0.000 0.981 68 D HN 0.129 nan 8.370 nan 0.000 0.475 69 R N -1.276 119.093 120.500 -0.218 0.000 2.193 69 R HA -0.145 4.195 4.340 0.001 0.000 0.229 69 R C 0.629 176.544 176.300 -0.642 0.000 1.110 69 R CA 1.179 57.003 56.100 -0.459 0.000 0.988 69 R CB -0.027 29.882 30.300 -0.653 0.000 0.871 69 R HN 0.332 nan 8.270 nan 0.000 0.458 70 Y N -1.960 118.336 120.300 -0.007 0.000 2.563 70 Y HA 0.324 4.875 4.550 0.001 0.000 0.250 70 Y C 0.994 176.887 175.900 -0.013 0.000 1.126 70 Y CA -0.031 58.062 58.100 -0.011 0.000 1.231 70 Y CB 1.121 39.573 38.460 -0.013 0.000 1.288 70 Y HN 0.178 nan 8.280 nan 0.000 0.537 71 G N 1.207 110.057 108.800 0.082 0.000 2.246 71 G HA2 -0.116 3.845 3.960 0.001 0.000 0.273 71 G HA3 -0.116 3.845 3.960 0.001 0.000 0.273 71 G C 0.257 175.199 174.900 0.071 0.000 1.055 71 G CA 0.185 45.321 45.100 0.061 0.000 0.851 71 G HN 0.628 nan 8.290 nan 0.000 0.500 72 A N -0.379 122.501 122.820 0.100 0.000 2.302 72 A HA 0.744 5.065 4.320 0.001 0.000 0.285 72 A C 0.489 178.140 177.584 0.113 0.000 1.105 72 A CA -0.361 51.730 52.037 0.090 0.000 0.816 72 A CB 0.754 19.829 19.000 0.125 0.000 1.067 72 A HN 0.202 nan 8.150 nan 0.000 0.489 73 K N 1.252 121.757 120.400 0.174 0.000 2.183 73 K HA 0.420 4.740 4.320 0.001 0.000 0.274 73 K C -0.922 175.809 176.600 0.219 0.000 1.009 73 K CA -0.424 55.996 56.287 0.221 0.000 0.888 73 K CB 1.646 34.353 32.500 0.345 0.000 1.078 73 K HN 0.380 nan 8.250 nan 0.000 0.459 74 V N 5.136 125.119 119.914 0.114 0.000 2.432 74 V HA 0.223 4.344 4.120 0.001 0.000 0.271 74 V C 0.293 176.372 176.094 -0.025 0.000 1.046 74 V CA -0.641 61.688 62.300 0.048 0.000 0.945 74 V CB 0.746 32.589 31.823 0.033 0.000 0.992 74 V HN 0.469 nan 8.190 nan 0.000 0.471 75 I N 4.841 125.338 120.570 -0.121 0.000 2.339 75 I HA 0.769 4.940 4.170 0.001 0.000 0.290 75 I C 0.635 176.622 176.117 -0.217 0.000 0.994 75 I CA 0.143 61.270 61.300 -0.289 0.000 1.191 75 I CB 0.833 38.415 38.000 -0.698 0.000 1.343 75 I HN 0.720 nan 8.210 nan 0.000 0.458 76 G N 3.532 112.233 108.800 -0.165 0.000 2.911 76 G HA2 0.399 4.360 3.960 0.001 0.000 0.299 76 G HA3 0.399 4.360 3.960 0.001 0.000 0.299 76 G C -1.286 173.566 174.900 -0.080 0.000 1.283 76 G CA -0.424 44.615 45.100 -0.101 0.000 0.805 76 G HN 0.429 nan 8.290 nan 0.000 0.548 77 S N -0.413 115.263 115.700 -0.041 0.000 2.489 77 S HA 0.468 4.938 4.470 0.001 0.000 0.277 77 S C 1.490 176.074 174.600 -0.026 0.000 1.230 77 S CA 0.404 58.588 58.200 -0.026 0.000 1.053 77 S CB 0.962 64.159 63.200 -0.005 0.000 0.955 77 S HN 1.344 nan 8.310 nan 0.000 0.488 78 A N 5.038 127.844 122.820 -0.022 0.000 2.125 78 A HA -0.054 4.266 4.320 0.001 0.000 0.219 78 A C 1.805 179.379 177.584 -0.015 0.000 1.156 78 A CA 1.425 53.451 52.037 -0.017 0.000 0.671 78 A CB -0.547 18.446 19.000 -0.012 0.000 0.794 78 A HN 0.907 nan 8.150 nan 0.000 0.459 79 M N -0.907 118.684 119.600 -0.014 0.000 2.558 79 M HA 0.083 4.563 4.480 0.001 0.000 0.255 79 M C -0.499 175.782 176.300 -0.033 0.000 1.113 79 M CA 1.233 56.523 55.300 -0.016 0.000 1.097 79 M CB 0.169 32.765 32.600 -0.007 0.000 1.426 79 M HN 0.084 nan 8.290 nan 0.000 0.488 80 D N -0.300 120.077 120.400 -0.038 0.000 2.788 80 D HA 0.157 4.797 4.640 0.001 0.000 0.289 80 D C 0.715 176.986 176.300 -0.047 0.000 1.340 80 D CA 0.043 54.005 54.000 -0.064 0.000 0.831 80 D CB 0.232 40.992 40.800 -0.067 0.000 1.103 80 D HN 0.288 nan 8.370 nan 0.000 0.476 81 K N -0.010 120.370 120.400 -0.033 0.000 2.211 81 K HA -0.113 4.208 4.320 0.001 0.000 0.204 81 K C 0.550 177.139 176.600 -0.018 0.000 1.047 81 K CA 0.983 57.257 56.287 -0.021 0.000 0.935 81 K CB 0.254 32.745 32.500 -0.015 0.000 0.728 81 K HN 0.083 nan 8.250 nan 0.000 0.452 82 D N -0.292 120.091 120.400 -0.029 0.000 2.346 82 D HA 0.003 4.644 4.640 0.001 0.000 0.206 82 D C 1.180 177.469 176.300 -0.019 0.000 1.001 82 D CA 0.628 54.615 54.000 -0.020 0.000 0.871 82 D CB 0.302 41.088 40.800 -0.023 0.000 0.943 82 D HN 0.110 nan 8.370 nan 0.000 0.518 83 R N -0.040 120.433 120.500 -0.045 0.000 2.397 83 R HA 0.219 4.559 4.340 0.001 0.000 0.241 83 R C -0.076 176.254 176.300 0.049 0.000 0.914 83 R CA -0.187 55.895 56.100 -0.029 0.000 1.071 83 R CB 1.343 31.502 30.300 -0.235 0.000 1.116 83 R HN -0.010 nan 8.270 nan 0.000 0.524 84 I N 3.199 123.787 120.570 0.029 0.000 2.307 84 I HA 0.271 4.442 4.170 0.001 0.000 0.287 84 I C -2.381 173.760 176.117 0.040 0.000 1.054 84 I CA -3.481 57.846 61.300 0.045 0.000 1.218 84 I CB 0.888 38.898 38.000 0.017 0.000 1.398 84 I HN -0.303 nan 8.210 nan 0.000 0.475 85 P HA 0.170 nan 4.420 nan 0.000 0.263 85 P C 0.985 178.305 177.300 0.033 0.000 1.195 85 P CA 0.530 63.657 63.100 0.046 0.000 0.762 85 P CB 0.583 32.316 31.700 0.056 0.000 0.799 86 G N 3.389 112.206 108.800 0.029 0.000 2.184 86 G HA2 -0.314 3.647 3.960 0.001 0.000 0.264 86 G HA3 -0.314 3.647 3.960 0.001 0.000 0.264 86 G C 0.328 175.244 174.900 0.027 0.000 0.975 86 G CA -0.216 44.901 45.100 0.028 0.000 0.642 86 G HN 0.644 nan 8.290 nan 0.000 0.536 87 I N 0.961 121.542 120.570 0.019 0.000 2.906 87 I HA 0.043 4.214 4.170 0.001 0.000 0.301 87 I C 0.712 176.839 176.117 0.016 0.000 1.221 87 I CA 0.851 62.157 61.300 0.010 0.000 1.435 87 I CB 0.366 38.365 38.000 -0.002 0.000 1.345 87 I HN 0.191 nan 8.210 nan 0.000 0.558 88 D N 7.295 127.708 120.400 0.021 0.000 2.454 88 D HA 0.164 4.805 4.640 0.001 0.000 0.214 88 D C -0.066 176.252 176.300 0.030 0.000 1.088 88 D CA 0.486 54.507 54.000 0.036 0.000 0.855 88 D CB 0.663 41.502 40.800 0.066 0.000 1.025 88 D HN 0.366 nan 8.370 nan 0.000 0.502 89 M N 1.008 120.608 119.600 0.001 0.000 2.224 89 M HA 0.429 4.909 4.480 0.001 0.000 0.281 89 M C -1.682 174.581 176.300 -0.060 0.000 1.025 89 M CA -0.700 54.589 55.300 -0.018 0.000 0.954 89 M CB 2.138 34.723 32.600 -0.025 0.000 1.639 89 M HN -0.215 nan 8.290 nan 0.000 0.461 90 A N 5.991 128.788 122.820 -0.037 0.000 2.258 90 A HA 0.813 5.134 4.320 0.001 0.000 0.316 90 A C -0.862 176.697 177.584 -0.041 0.000 1.279 90 A CA -0.541 51.470 52.037 -0.043 0.000 0.876 90 A CB 0.590 19.577 19.000 -0.021 0.000 1.170 90 A HN 0.836 nan 8.150 nan 0.000 0.520 91 L N 2.355 123.540 121.223 -0.062 0.000 2.322 91 L HA 0.486 4.826 4.340 0.001 0.000 0.279 91 L C 0.208 177.066 176.870 -0.020 0.000 1.036 91 L CA -0.651 54.162 54.840 -0.044 0.000 0.807 91 L CB 1.721 43.731 42.059 -0.082 0.000 1.226 91 L HN 0.697 nan 8.230 nan 0.000 0.433 92 K N 0.356 120.753 120.400 -0.004 0.000 2.139 92 K HA 0.279 4.599 4.320 0.001 0.000 0.243 92 K C -0.913 175.694 176.600 0.011 0.000 0.983 92 K CA -1.028 55.261 56.287 0.003 0.000 0.890 92 K CB 1.096 33.599 32.500 0.005 0.000 1.090 92 K HN 0.418 nan 8.250 nan 0.000 0.445 93 D N 0.029 120.437 120.400 0.013 0.000 2.533 93 D HA 0.045 4.685 4.640 0.001 0.000 0.236 93 D C 0.992 177.306 176.300 0.024 0.000 1.137 93 D CA 2.124 56.136 54.000 0.020 0.000 0.867 93 D CB 0.225 41.034 40.800 0.015 0.000 1.170 93 D HN 0.681 nan 8.370 nan 0.000 0.474 94 G N 3.071 111.894 108.800 0.038 0.000 2.184 94 G HA2 -0.287 3.673 3.960 0.001 0.000 0.264 94 G HA3 -0.287 3.673 3.960 0.001 0.000 0.264 94 G C 0.260 175.174 174.900 0.023 0.000 0.975 94 G CA 0.288 45.415 45.100 0.044 0.000 0.642 94 G HN 0.644 nan 8.290 nan 0.000 0.536 95 D N 0.311 120.722 120.400 0.018 0.000 2.378 95 D HA 0.492 5.132 4.640 0.001 0.000 0.238 95 D C 0.656 176.944 176.300 -0.021 0.000 1.180 95 D CA 0.348 54.352 54.000 0.007 0.000 0.895 95 D CB 0.831 41.645 40.800 0.023 0.000 1.192 95 D HN 0.271 nan 8.370 nan 0.000 0.438 96 K N 0.681 121.051 120.400 -0.049 0.000 2.164 96 K HA 0.482 4.802 4.320 0.001 0.000 0.258 96 K C -1.758 174.856 176.600 0.023 0.000 0.951 96 K CA -0.772 55.441 56.287 -0.124 0.000 0.844 96 K CB 0.917 33.302 32.500 -0.192 0.000 1.099 96 K HN 0.458 nan 8.250 nan 0.000 0.435 97 W N 6.133 127.328 121.300 -0.176 0.000 2.957 97 W HA 0.406 5.066 4.660 0.001 0.000 0.336 97 W C -1.594 174.851 176.519 -0.123 0.000 1.087 97 W CA -0.745 56.516 57.345 -0.140 0.000 1.235 97 W CB 1.408 30.780 29.460 -0.147 0.000 1.399 97 W HN 0.320 nan 8.180 nan 0.000 0.480 98 M N 6.824 125.826 119.600 -0.997 0.000 2.080 98 M HA 0.245 4.726 4.480 0.001 0.000 0.350 98 M C -1.023 174.573 176.300 -1.172 0.000 1.173 98 M CA -0.684 54.130 55.300 -0.812 0.000 1.052 98 M CB 0.274 32.589 32.600 -0.475 0.000 1.577 98 M HN 0.473 nan 8.290 nan 0.000 0.455 99 F N 3.645 123.095 119.950 -0.833 0.000 2.351 99 F HA 0.530 5.058 4.527 0.001 0.000 0.362 99 F C 0.750 176.532 175.800 -0.030 0.000 1.131 99 F CA -0.367 57.362 58.000 -0.453 0.000 1.187 99 F CB 0.247 39.292 39.000 0.075 0.000 1.434 99 F HN 0.884 nan 8.300 nan 0.000 0.553 100 A N 4.021 126.622 122.820 -0.365 0.000 2.687 100 A HA 0.075 4.395 4.320 0.001 0.000 0.299 100 A C 1.639 179.126 177.584 -0.162 0.000 1.497 100 A CA 1.229 53.120 52.037 -0.244 0.000 0.751 100 A CB -2.081 16.737 19.000 -0.302 0.000 1.048 100 A HN 2.475 nan 8.150 nan 0.000 0.464 101 G N -1.757 106.900 108.800 -0.237 0.000 2.179 101 G HA2 -0.257 3.704 3.960 0.001 0.000 0.260 101 G HA3 -0.257 3.704 3.960 0.001 0.000 0.260 101 G C -0.051 174.541 174.900 -0.514 0.000 0.977 101 G CA 0.686 45.582 45.100 -0.340 0.000 0.641 101 G HN 1.653 nan 8.290 nan 0.000 0.533 102 H N 0.865 119.920 119.070 -0.024 0.000 2.481 102 H HA 0.385 4.942 4.556 0.001 0.000 0.333 102 H C -0.070 175.252 175.328 -0.009 0.000 1.066 102 H CA -0.598 55.483 56.048 0.053 0.000 1.209 102 H CB 1.156 31.043 29.762 0.209 0.000 1.445 102 H HN 0.434 nan 8.280 nan 0.000 0.488 103 E N 2.364 122.587 120.200 0.038 0.000 2.324 103 E HA 0.191 4.541 4.350 0.001 0.000 0.271 103 E C -0.374 176.199 176.600 -0.044 0.000 1.028 103 E CA -0.296 56.079 56.400 -0.042 0.000 0.890 103 E CB 1.212 30.904 29.700 -0.014 0.000 1.004 103 E HN 0.192 nan 8.360 nan 0.000 0.431 104 V N 4.114 123.938 119.914 -0.150 0.000 2.435 104 V HA 0.183 4.304 4.120 0.001 0.000 0.290 104 V C -0.649 175.437 176.094 -0.014 0.000 1.030 104 V CA -0.812 61.351 62.300 -0.228 0.000 0.881 104 V CB 1.184 32.842 31.823 -0.275 0.000 0.983 104 V HN 0.624 nan 8.190 nan 0.000 0.445 105 H N 2.172 121.223 119.070 -0.033 0.000 2.504 105 H HA 0.552 5.108 4.556 0.001 0.000 0.322 105 H C -0.339 175.055 175.328 0.110 0.000 1.055 105 H CA -0.549 55.558 56.048 0.099 0.000 1.231 105 H CB 1.611 31.518 29.762 0.242 0.000 1.417 105 H HN 0.410 nan 8.280 nan 0.000 0.472 106 V N 5.128 125.137 119.914 0.158 0.000 2.498 106 V HA 0.240 4.361 4.120 0.001 0.000 0.279 106 V C 0.181 176.334 176.094 0.098 0.000 1.048 106 V CA -0.203 62.161 62.300 0.107 0.000 0.967 106 V CB 0.608 32.462 31.823 0.051 0.000 0.988 106 V HN 0.778 nan 8.190 nan 0.000 0.473 107 M N 3.557 123.207 119.600 0.083 0.000 2.031 107 M HA 0.351 4.831 4.480 0.001 0.000 0.273 107 M C -1.029 175.289 176.300 0.031 0.000 0.904 107 M CA -0.639 54.687 55.300 0.044 0.000 0.963 107 M CB 1.303 33.912 32.600 0.015 0.000 1.707 107 M HN 0.508 nan 8.290 nan 0.000 0.427 108 D N 2.603 123.020 120.400 0.027 0.000 2.520 108 D HA 0.055 4.695 4.640 0.001 0.000 0.243 108 D C 0.405 176.703 176.300 -0.004 0.000 1.160 108 D CA 1.113 55.129 54.000 0.026 0.000 0.877 108 D CB 0.690 41.501 40.800 0.020 0.000 1.150 108 D HN 0.520 nan 8.370 nan 0.000 0.494 109 T N 0.237 114.780 114.554 -0.018 0.000 3.390 109 T HA 0.356 4.707 4.350 0.001 0.000 0.351 109 T C -2.625 172.018 174.700 -0.095 0.000 1.759 109 T CA -1.999 60.041 62.100 -0.100 0.000 1.561 109 T CB 0.773 69.507 68.868 -0.223 0.000 1.011 109 T HN 0.076 nan 8.240 nan 0.000 0.689 110 P HA 0.368 nan 4.420 nan 0.000 0.265 110 P C 0.720 177.996 177.300 -0.041 0.000 1.187 110 P CA 0.737 63.832 63.100 -0.008 0.000 0.766 110 P CB 1.124 32.822 31.700 -0.003 0.000 0.820 111 G N 1.595 110.390 108.800 -0.008 0.000 2.684 111 G HA2 -0.151 3.810 3.960 0.001 0.000 0.107 111 G HA3 -0.151 3.810 3.960 0.001 0.000 0.107 111 G C 0.934 175.856 174.900 0.037 0.000 1.201 111 G CA 0.390 45.472 45.100 -0.031 0.000 1.113 111 G HN 0.547 nan 8.290 nan 0.000 0.356 112 H N 1.682 120.713 119.070 -0.065 0.000 2.251 112 H HA 0.082 4.639 4.556 0.001 0.000 0.294 112 H C 1.757 177.188 175.328 0.172 0.000 1.078 112 H CA 3.140 59.209 56.048 0.034 0.000 1.246 112 H CB -0.282 29.533 29.762 0.088 0.000 1.358 112 H HN 0.668 nan 8.280 nan 0.000 0.488 113 T N -2.930 111.766 114.554 0.237 0.000 2.910 113 T HA 0.346 4.697 4.350 0.001 0.000 0.287 113 T C 0.698 175.469 174.700 0.117 0.000 1.050 113 T CA -0.922 61.267 62.100 0.149 0.000 1.011 113 T CB 1.950 70.889 68.868 0.117 0.000 1.195 113 T HN 0.259 nan 8.240 nan 0.000 0.540 114 K N -0.363 120.084 120.400 0.079 0.000 2.400 114 K HA 0.185 4.506 4.320 0.001 0.000 0.194 114 K C 1.790 178.415 176.600 0.041 0.000 1.033 114 K CA 0.497 56.813 56.287 0.048 0.000 1.021 114 K CB -0.011 32.507 32.500 0.030 0.000 0.808 114 K HN 0.780 nan 8.250 nan 0.000 0.505 115 G N 0.029 108.855 108.800 0.043 0.000 3.233 115 G HA2 -0.075 3.886 3.960 0.001 0.000 0.234 115 G HA3 -0.075 3.886 3.960 0.001 0.000 0.234 115 G C -0.019 174.927 174.900 0.078 0.000 1.137 115 G CA -0.253 44.866 45.100 0.032 0.000 0.763 115 G HN 0.204 nan 8.290 nan 0.000 0.549 116 H N 1.198 120.269 119.070 0.001 0.000 3.034 116 H HA 0.155 4.712 4.556 0.001 0.000 0.324 116 H C 0.058 175.378 175.328 -0.014 0.000 1.015 116 H CA 0.349 56.383 56.048 -0.024 0.000 1.429 116 H CB 0.501 30.201 29.762 -0.103 0.000 1.429 116 H HN 0.304 nan 8.280 nan 0.000 0.585 117 I N 1.742 122.500 120.570 0.313 0.000 2.497 117 I HA 0.310 4.480 4.170 0.001 0.000 0.284 117 I C -0.177 176.081 176.117 0.234 0.000 1.060 117 I CA -0.753 60.663 61.300 0.194 0.000 1.071 117 I CB 1.721 39.776 38.000 0.091 0.000 1.216 117 I HN 0.189 nan 8.210 nan 0.000 0.442 118 S N 6.156 121.963 115.700 0.179 0.000 2.614 118 S HA 0.675 5.146 4.470 0.001 0.000 0.265 118 S C -0.192 174.525 174.600 0.195 0.000 1.303 118 S CA -0.448 57.863 58.200 0.185 0.000 1.000 118 S CB 1.050 64.299 63.200 0.081 0.000 0.935 118 S HN 0.518 nan 8.310 nan 0.000 0.551 119 L N 2.390 123.784 121.223 0.284 0.000 2.404 119 L HA 0.394 4.735 4.340 0.001 0.000 0.272 119 L C -1.352 175.767 176.870 0.415 0.000 0.980 119 L CA -0.767 54.249 54.840 0.293 0.000 0.836 119 L CB 1.024 43.272 42.059 0.315 0.000 1.238 119 L HN 0.601 nan 8.230 nan 0.000 0.408 120 Y N 3.434 123.820 120.300 0.144 0.000 2.327 120 Y HA 0.443 4.993 4.550 0.001 0.000 0.336 120 Y C -1.042 174.917 175.900 0.099 0.000 1.035 120 Y CA -0.963 57.214 58.100 0.128 0.000 1.165 120 Y CB 0.888 39.374 38.460 0.044 0.000 1.181 120 Y HN 0.324 nan 8.280 nan 0.000 0.494 121 F N 8.986 128.798 119.950 -0.229 0.000 2.366 121 F HA 0.337 4.864 4.527 0.001 0.000 0.357 121 F C -1.576 173.909 175.800 -0.525 0.000 1.107 121 F CA -1.967 55.897 58.000 -0.227 0.000 1.208 121 F CB 1.088 40.069 39.000 -0.031 0.000 1.464 121 F HN 0.454 nan 8.300 nan 0.000 0.501 122 P HA -0.131 nan 4.420 nan 0.000 0.218 122 P C 1.729 178.926 177.300 -0.171 0.000 1.149 122 P CA 1.281 63.999 63.100 -0.637 0.000 0.817 122 P CB 0.245 31.558 31.700 -0.644 0.000 0.785 123 G N -0.265 108.513 108.800 -0.036 0.000 2.470 123 G HA2 -0.149 3.811 3.960 0.001 0.000 0.220 123 G HA3 -0.149 3.811 3.960 0.001 0.000 0.220 123 G C 1.249 176.163 174.900 0.024 0.000 1.121 123 G CA 0.631 45.766 45.100 0.059 0.000 0.766 123 G HN 0.316 nan 8.290 nan 0.000 0.553 124 S N -0.601 115.104 115.700 0.010 0.000 2.819 124 S HA 0.298 4.769 4.470 0.001 0.000 0.249 124 S C 0.349 174.940 174.600 -0.015 0.000 1.030 124 S CA -0.681 57.505 58.200 -0.023 0.000 1.052 124 S CB 0.596 63.750 63.200 -0.076 0.000 1.017 124 S HN 0.446 nan 8.310 nan 0.000 0.576 125 R N 1.423 121.914 120.500 -0.014 0.000 2.728 125 R HA -0.136 4.204 4.340 0.001 0.000 0.283 125 R C -0.464 175.864 176.300 0.048 0.000 0.956 125 R CA 0.672 56.785 56.100 0.022 0.000 0.785 125 R CB -1.662 28.652 30.300 0.023 0.000 2.035 125 R HN 0.507 nan 8.270 nan 0.000 0.510 126 A N 1.949 124.818 122.820 0.082 0.000 2.569 126 A HA 0.698 5.019 4.320 0.001 0.000 0.292 126 A C -1.351 176.301 177.584 0.113 0.000 1.032 126 A CA -0.684 51.387 52.037 0.057 0.000 0.669 126 A CB 1.554 20.541 19.000 -0.022 0.000 1.290 126 A HN 0.391 nan 8.150 nan 0.000 0.422 127 I N 1.041 121.612 120.570 0.002 0.000 2.571 127 I HA 0.568 4.739 4.170 0.001 0.000 0.286 127 I C -1.692 174.351 176.117 -0.122 0.000 1.134 127 I CA -0.734 60.607 61.300 0.068 0.000 1.052 127 I CB 0.906 39.007 38.000 0.167 0.000 1.237 127 I HN 0.567 nan 8.210 nan 0.000 0.435 128 F N 5.512 125.573 119.950 0.186 0.000 2.471 128 F HA 0.200 4.727 4.527 0.001 0.000 0.365 128 F C 1.664 177.552 175.800 0.146 0.000 1.095 128 F CA -0.124 57.947 58.000 0.118 0.000 1.174 128 F CB 1.089 40.141 39.000 0.086 0.000 1.105 128 F HN 0.499 nan 8.300 nan 0.000 0.535 129 T N -0.067 114.617 114.554 0.216 0.000 3.092 129 T HA 0.432 4.783 4.350 0.001 0.000 0.258 129 T C 1.370 176.143 174.700 0.122 0.000 1.031 129 T CA 0.013 62.169 62.100 0.094 0.000 0.925 129 T CB -0.341 68.499 68.868 -0.046 0.000 1.036 129 T HN 0.883 nan 8.240 nan 0.000 0.544 130 G N 2.633 111.653 108.800 0.367 0.000 2.672 130 G HA2 -0.349 3.612 3.960 0.001 0.000 0.324 130 G HA3 -0.349 3.612 3.960 0.001 0.000 0.324 130 G C 0.172 175.198 174.900 0.210 0.000 1.286 130 G CA 0.722 46.120 45.100 0.496 0.000 1.004 130 G HN 0.487 nan 8.290 nan 0.000 0.548 131 D N 0.407 120.810 120.400 0.005 0.000 2.342 131 D HA 0.338 4.979 4.640 0.001 0.000 0.221 131 D C 2.156 177.934 176.300 -0.871 0.000 1.101 131 D CA 0.953 54.658 54.000 -0.492 0.000 0.837 131 D CB 0.141 40.592 40.800 -0.581 0.000 0.938 131 D HN 0.326 nan 8.370 nan 0.000 0.508 132 T N -0.059 114.018 114.554 -0.796 0.000 2.706 132 T HA 0.059 4.409 4.350 0.001 0.000 0.255 132 T C 0.915 175.235 174.700 -0.634 0.000 1.048 132 T CA 0.506 62.161 62.100 -0.741 0.000 1.153 132 T CB 0.286 68.716 68.868 -0.731 0.000 0.865 132 T HN 0.103 nan 8.240 nan 0.000 0.414 133 M N 1.005 120.289 119.600 -0.527 0.000 2.190 133 M HA 0.463 4.944 4.480 0.001 0.000 0.312 133 M C -1.486 174.626 176.300 -0.313 0.000 0.990 133 M CA -0.555 54.524 55.300 -0.368 0.000 0.927 133 M CB 0.978 33.474 32.600 -0.173 0.000 1.571 133 M HN 0.034 nan 8.290 nan 0.000 0.427 134 F N 0.679 120.684 119.950 0.093 0.000 2.433 134 F HA 0.466 4.994 4.527 0.001 0.000 0.288 134 F C 0.841 176.746 175.800 0.175 0.000 0.996 134 F CA -0.815 57.299 58.000 0.190 0.000 1.104 134 F CB 0.417 39.569 39.000 0.253 0.000 1.946 134 F HN 0.358 nan 8.300 nan 0.000 0.583 135 S N 1.272 117.268 115.700 0.493 0.000 2.404 135 S HA 0.490 4.960 4.470 0.001 0.000 0.309 135 S C -0.094 174.730 174.600 0.373 0.000 1.076 135 S CA -0.364 58.059 58.200 0.372 0.000 1.095 135 S CB -0.510 62.918 63.200 0.381 0.000 0.972 135 S HN 0.571 nan 8.310 nan 0.000 0.484 136 L N 1.516 122.937 121.223 0.330 0.000 4.406 136 L HA -0.194 4.147 4.340 0.001 0.000 0.406 136 L C 0.263 177.372 176.870 0.400 0.000 1.133 136 L CA 0.165 55.198 54.840 0.321 0.000 0.974 136 L CB -2.368 39.870 42.059 0.297 0.000 2.152 136 L HN 0.618 nan 8.230 nan 0.000 0.736 137 S N -2.210 113.748 115.700 0.431 0.000 2.714 137 S HA 0.777 5.247 4.470 0.001 0.000 0.280 137 S C -1.185 173.474 174.600 0.098 0.000 1.200 137 S CA 0.141 58.604 58.200 0.439 0.000 0.900 137 S CB 1.953 65.366 63.200 0.356 0.000 1.235 137 S HN 0.213 nan 8.310 nan 0.000 0.512 138 C N 0.483 119.591 119.300 -0.320 0.000 3.213 138 C HA 0.843 5.304 4.460 0.001 0.000 0.319 138 C C 0.834 175.689 174.990 -0.225 0.000 1.386 138 C CA -0.482 58.273 59.018 -0.439 0.000 1.494 138 C CB 1.065 28.375 27.740 -0.717 0.000 1.905 138 C HN 1.069 nan 8.230 nan 0.000 0.456 139 G N 1.411 110.021 108.800 -0.315 0.000 2.378 139 G HA2 0.347 4.308 3.960 0.001 0.000 0.255 139 G HA3 0.347 4.308 3.960 0.001 0.000 0.255 139 G C -0.329 174.521 174.900 -0.083 0.000 1.270 139 G CA -0.107 44.960 45.100 -0.055 0.000 0.876 139 G HN 0.754 nan 8.290 nan 0.000 0.521 140 K N 0.963 121.281 120.400 -0.138 0.000 2.559 140 K HA -0.033 4.287 4.320 0.001 0.000 0.279 140 K C 0.339 176.587 176.600 -0.587 0.000 0.967 140 K CA 0.343 56.344 56.287 -0.476 0.000 1.000 140 K CB 0.727 32.738 32.500 -0.815 0.000 0.890 140 K HN 0.325 nan 8.250 nan 0.000 0.501 141 L N 4.535 125.498 121.223 -0.433 0.000 2.399 141 L HA 0.094 4.435 4.340 0.001 0.000 0.257 141 L C 0.576 177.328 176.870 -0.196 0.000 1.236 141 L CA -0.372 54.321 54.840 -0.244 0.000 1.144 141 L CB -0.486 41.500 42.059 -0.121 0.000 1.379 141 L HN 0.588 nan 8.230 nan 0.000 0.414 142 F N 0.375 120.329 119.950 0.006 0.000 2.206 142 F HA -0.082 4.445 4.527 0.001 0.000 0.298 142 F C 2.083 177.895 175.800 0.021 0.000 1.090 142 F CA 1.070 59.067 58.000 -0.004 0.000 1.323 142 F CB -0.002 38.973 39.000 -0.042 0.000 1.028 142 F HN 0.424 nan 8.300 nan 0.000 0.492 143 E N -1.115 119.194 120.200 0.181 0.000 2.367 143 E HA 0.217 4.568 4.350 0.001 0.000 0.204 143 E C 1.507 178.150 176.600 0.072 0.000 0.840 143 E CA 0.355 56.831 56.400 0.127 0.000 1.051 143 E CB -0.108 29.670 29.700 0.130 0.000 1.051 143 E HN 0.233 nan 8.360 nan 0.000 0.509 144 G N 1.344 110.174 108.800 0.050 0.000 2.537 144 G HA2 0.349 4.309 3.960 0.001 0.000 0.297 144 G HA3 0.349 4.309 3.960 0.001 0.000 0.297 144 G C 0.053 174.959 174.900 0.010 0.000 1.310 144 G CA -0.115 45.000 45.100 0.025 0.000 1.027 144 G HN 0.094 nan 8.290 nan 0.000 0.505 145 T N -2.443 112.113 114.554 0.003 0.000 2.936 145 T HA 0.510 4.861 4.350 0.001 0.000 0.282 145 T C -1.916 172.779 174.700 -0.008 0.000 1.003 145 T CA -1.485 60.615 62.100 0.001 0.000 1.005 145 T CB 2.234 71.105 68.868 0.006 0.000 1.097 145 T HN 0.113 nan 8.240 nan 0.000 0.532 146 P HA 0.007 nan 4.420 nan 0.000 0.216 146 P C 1.504 178.806 177.300 0.003 0.000 1.153 146 P CA 0.960 64.064 63.100 0.005 0.000 0.848 146 P CB 0.093 31.807 31.700 0.023 0.000 0.787 147 K N -0.144 120.259 120.400 0.004 0.000 2.097 147 K HA -0.200 4.121 4.320 0.001 0.000 0.206 147 K C 2.143 178.739 176.600 -0.008 0.000 1.049 147 K CA 1.396 57.683 56.287 0.001 0.000 0.933 147 K CB -0.189 32.312 32.500 0.002 0.000 0.717 147 K HN 0.117 nan 8.250 nan 0.000 0.442 148 Q N -0.214 119.579 119.800 -0.011 0.000 2.046 148 Q HA -0.178 4.163 4.340 0.001 0.000 0.200 148 Q C 2.111 178.089 176.000 -0.036 0.000 0.975 148 Q CA 1.655 57.446 55.803 -0.019 0.000 0.836 148 Q CB -0.100 28.629 28.738 -0.014 0.000 0.896 148 Q HN 0.276 nan 8.270 nan 0.000 0.428 149 M N 0.681 120.255 119.600 -0.044 0.000 2.117 149 M HA -0.160 4.321 4.480 0.001 0.000 0.262 149 M C 1.864 178.131 176.300 -0.056 0.000 1.065 149 M CA 1.242 56.498 55.300 -0.073 0.000 1.114 149 M CB -0.383 32.166 32.600 -0.086 0.000 1.361 149 M HN 0.240 nan 8.290 nan 0.000 0.408 150 L N 0.348 121.556 121.223 -0.025 0.000 2.012 150 L HA -0.111 4.230 4.340 0.001 0.000 0.210 150 L C 2.320 179.175 176.870 -0.026 0.000 1.073 150 L CA 2.429 57.263 54.840 -0.010 0.000 0.748 150 L CB -1.314 40.748 42.059 0.004 0.000 0.891 150 L HN 0.351 nan 8.230 nan 0.000 0.431 151 A N -1.549 121.253 122.820 -0.029 0.000 1.902 151 A HA -0.185 4.135 4.320 0.001 0.000 0.217 151 A C 2.368 179.922 177.584 -0.050 0.000 1.181 151 A CA 2.003 54.020 52.037 -0.033 0.000 0.623 151 A CB -0.996 17.987 19.000 -0.027 0.000 0.818 151 A HN 0.552 nan 8.150 nan 0.000 0.443 152 S N 0.009 115.670 115.700 -0.064 0.000 2.368 152 S HA -0.107 4.364 4.470 0.001 0.000 0.225 152 S C 1.810 176.349 174.600 -0.101 0.000 1.030 152 S CA 1.519 59.665 58.200 -0.091 0.000 0.999 152 S CB -0.481 62.645 63.200 -0.124 0.000 0.844 152 S HN 0.507 nan 8.310 nan 0.000 0.459 153 L N 1.206 122.375 121.223 -0.091 0.000 2.083 153 L HA -0.143 4.197 4.340 0.001 0.000 0.209 153 L C 2.791 179.622 176.870 -0.065 0.000 1.083 153 L CA 1.248 56.040 54.840 -0.080 0.000 0.752 153 L CB -0.502 41.529 42.059 -0.046 0.000 0.899 153 L HN 0.366 nan 8.230 nan 0.000 0.433 154 Q N 0.550 120.318 119.800 -0.053 0.000 2.170 154 Q HA -0.222 4.118 4.340 0.001 0.000 0.203 154 Q C 2.118 178.078 176.000 -0.067 0.000 0.976 154 Q CA 1.475 57.248 55.803 -0.050 0.000 0.858 154 Q CB 0.156 28.871 28.738 -0.038 0.000 0.907 154 Q HN 0.433 nan 8.270 nan 0.000 0.433 155 K N 0.047 120.402 120.400 -0.075 0.000 2.026 155 K HA -0.126 4.194 4.320 0.001 0.000 0.208 155 K C 2.001 178.525 176.600 -0.125 0.000 1.048 155 K CA 1.512 57.744 56.287 -0.092 0.000 0.929 155 K CB -0.116 32.333 32.500 -0.085 0.000 0.713 155 K HN 0.266 nan 8.250 nan 0.000 0.439 156 I N 1.327 121.824 120.570 -0.122 0.000 2.394 156 I HA -0.219 3.952 4.170 0.001 0.000 0.251 156 I C 2.422 178.463 176.117 -0.127 0.000 1.136 156 I CA 1.371 62.588 61.300 -0.138 0.000 1.425 156 I CB -0.534 37.396 38.000 -0.117 0.000 1.079 156 I HN 0.315 nan 8.210 nan 0.000 0.425 157 T N -2.439 112.057 114.554 -0.097 0.000 3.085 157 T HA -0.041 4.309 4.350 0.001 0.000 0.263 157 T C 1.690 176.339 174.700 -0.085 0.000 1.127 157 T CA 0.808 62.860 62.100 -0.081 0.000 1.103 157 T CB -0.412 68.422 68.868 -0.057 0.000 0.921 157 T HN 0.399 nan 8.240 nan 0.000 0.510 158 S N 0.559 116.198 115.700 -0.101 0.000 2.603 158 S HA 0.320 4.791 4.470 0.001 0.000 0.220 158 S C 0.564 175.088 174.600 -0.125 0.000 0.967 158 S CA -0.637 57.505 58.200 -0.097 0.000 0.920 158 S CB -0.690 62.457 63.200 -0.089 0.000 0.773 158 S HN 0.514 nan 8.310 nan 0.000 0.529 159 L N 1.332 122.458 121.223 -0.161 0.000 2.439 159 L HA 0.479 4.819 4.340 0.001 0.000 0.259 159 L C -2.375 174.438 176.870 -0.095 0.000 1.129 159 L CA -2.799 51.927 54.840 -0.190 0.000 0.803 159 L CB 0.145 42.022 42.059 -0.304 0.000 1.161 159 L HN -0.043 nan 8.230 nan 0.000 0.462 160 P HA -0.028 nan 4.420 nan 0.000 0.264 160 P C -0.216 177.066 177.300 -0.031 0.000 1.183 160 P CA -0.015 63.071 63.100 -0.022 0.000 0.763 160 P CB 0.433 32.141 31.700 0.014 0.000 0.807 161 D N 1.531 121.909 120.400 -0.036 0.000 2.228 161 D HA -0.171 4.470 4.640 0.001 0.000 0.203 161 D C 0.944 177.216 176.300 -0.047 0.000 0.988 161 D CA 1.364 55.336 54.000 -0.047 0.000 0.864 161 D CB -0.286 40.486 40.800 -0.046 0.000 0.928 161 D HN 0.550 nan 8.370 nan 0.000 0.469 162 D N -0.276 120.105 120.400 -0.031 0.000 2.325 162 D HA -0.044 4.597 4.640 0.001 0.000 0.234 162 D C -0.210 176.077 176.300 -0.022 0.000 1.122 162 D CA -0.039 53.943 54.000 -0.031 0.000 0.850 162 D CB -0.665 40.124 40.800 -0.019 0.000 0.921 162 D HN -0.172 nan 8.370 nan 0.000 0.513 163 T N 0.781 115.324 114.554 -0.017 0.000 2.761 163 T HA 0.210 4.560 4.350 0.001 0.000 0.296 163 T C 0.219 174.885 174.700 -0.056 0.000 0.934 163 T CA -0.304 61.800 62.100 0.007 0.000 1.091 163 T CB 1.044 69.933 68.868 0.036 0.000 0.896 163 T HN -0.019 nan 8.240 nan 0.000 0.515 164 S N 3.170 118.828 115.700 -0.071 0.000 2.549 164 S HA 0.306 4.776 4.470 0.001 0.000 0.279 164 S C 0.305 174.735 174.600 -0.283 0.000 1.321 164 S CA -0.497 57.570 58.200 -0.222 0.000 1.054 164 S CB 0.119 63.185 63.200 -0.223 0.000 0.899 164 S HN 0.498 nan 8.310 nan 0.000 0.497 165 I N 3.485 123.821 120.570 -0.390 0.000 2.355 165 I HA 0.278 4.449 4.170 0.001 0.000 0.288 165 I C -1.242 174.604 176.117 -0.452 0.000 0.999 165 I CA -0.475 60.650 61.300 -0.292 0.000 1.163 165 I CB 0.881 38.790 38.000 -0.151 0.000 1.316 165 I HN 0.594 nan 8.210 nan 0.000 0.454 166 Y N 5.890 125.995 120.300 -0.324 0.000 2.478 166 Y HA 0.335 4.885 4.550 0.001 0.000 0.329 166 Y C 0.614 176.504 175.900 -0.016 0.000 0.967 166 Y CA -0.831 57.053 58.100 -0.359 0.000 1.255 166 Y CB 0.998 38.841 38.460 -1.029 0.000 1.103 166 Y HN 0.630 nan 8.280 nan 0.000 0.497 167 C N -0.867 118.644 119.300 0.352 0.000 2.352 167 C HA 0.770 5.231 4.460 0.001 0.000 0.387 167 C C 1.766 177.215 174.990 0.766 0.000 1.294 167 C CA -0.149 59.167 59.018 0.497 0.000 2.137 167 C CB 0.757 28.802 27.740 0.508 0.000 2.146 167 C HN 0.986 nan 8.230 nan 0.000 0.559 168 G N -1.101 108.175 108.800 0.793 0.000 2.920 168 G HA2 0.273 4.233 3.960 0.001 0.000 0.208 168 G HA3 0.273 4.233 3.960 0.001 0.000 0.208 168 G C 0.423 175.459 174.900 0.226 0.000 1.159 168 G CA 0.328 45.858 45.100 0.716 0.000 0.784 168 G HN 0.854 nan 8.290 nan 0.000 0.535 169 H N -1.472 117.923 119.070 0.541 0.000 3.017 169 H HA 0.228 4.785 4.556 0.001 0.000 0.346 169 H C -1.157 174.034 175.328 -0.228 0.000 1.286 169 H CA -0.720 55.262 56.048 -0.111 0.000 1.120 169 H CB 1.844 31.256 29.762 -0.584 0.000 1.860 169 H HN 0.066 nan 8.280 nan 0.000 0.542 170 E N 1.471 121.391 120.200 -0.466 0.000 2.028 170 E HA 0.124 4.475 4.350 0.001 0.000 0.275 170 E C -0.880 175.537 176.600 -0.305 0.000 1.171 170 E CA 0.084 56.286 56.400 -0.330 0.000 1.186 170 E CB -0.566 28.875 29.700 -0.432 0.000 1.256 170 E HN 0.351 nan 8.360 nan 0.000 0.474 171 Y N 0.280 120.555 120.300 -0.041 0.000 2.660 171 Y HA 0.166 4.717 4.550 0.001 0.000 0.254 171 Y C 1.605 177.516 175.900 0.018 0.000 1.176 171 Y CA -0.211 57.838 58.100 -0.085 0.000 1.195 171 Y CB 0.359 38.654 38.460 -0.275 0.000 1.190 171 Y HN 0.246 nan 8.280 nan 0.000 0.535 172 T N 0.092 114.761 114.554 0.191 0.000 2.788 172 T HA -0.183 4.168 4.350 0.001 0.000 0.268 172 T C 1.988 176.748 174.700 0.101 0.000 1.044 172 T CA 1.378 63.581 62.100 0.171 0.000 1.139 172 T CB -0.190 68.761 68.868 0.140 0.000 0.867 172 T HN 0.263 nan 8.240 nan 0.000 0.454 173 L N 2.094 123.362 121.223 0.075 0.000 1.993 173 L HA -0.049 4.291 4.340 0.001 0.000 0.206 173 L C 2.670 179.596 176.870 0.094 0.000 1.074 173 L CA 2.305 57.175 54.840 0.051 0.000 0.746 173 L CB -1.238 40.843 42.059 0.037 0.000 0.896 173 L HN 0.331 nan 8.230 nan 0.000 0.435 174 S N -0.240 115.533 115.700 0.123 0.000 2.359 174 S HA -0.244 4.227 4.470 0.001 0.000 0.223 174 S C 1.894 176.586 174.600 0.154 0.000 1.039 174 S CA 1.481 59.767 58.200 0.145 0.000 1.042 174 S CB -1.198 62.082 63.200 0.133 0.000 0.915 174 S HN 0.577 nan 8.310 nan 0.000 0.439 175 N N 1.583 120.370 118.700 0.144 0.000 2.137 175 N HA -0.079 4.662 4.740 0.001 0.000 0.190 175 N C 1.914 177.535 175.510 0.185 0.000 1.017 175 N CA 1.470 54.623 53.050 0.172 0.000 0.859 175 N CB -0.966 37.651 38.487 0.216 0.000 1.002 175 N HN 0.546 nan 8.380 nan 0.000 0.428 176 S N 0.191 115.978 115.700 0.146 0.000 2.423 176 S HA -0.016 4.454 4.470 0.001 0.000 0.231 176 S C 1.635 176.285 174.600 0.083 0.000 1.014 176 S CA 0.798 59.061 58.200 0.105 0.000 0.965 176 S CB 0.107 63.340 63.200 0.055 0.000 0.785 176 S HN 0.172 nan 8.310 nan 0.000 0.495 177 K N 0.569 121.044 120.400 0.126 0.000 2.057 177 K HA 0.002 4.323 4.320 0.001 0.000 0.206 177 K C 1.676 178.306 176.600 0.050 0.000 1.050 177 K CA 0.904 57.289 56.287 0.163 0.000 0.935 177 K CB -0.889 31.792 32.500 0.303 0.000 0.715 177 K HN 0.521 nan 8.250 nan 0.000 0.439 178 F N 1.906 121.677 119.950 -0.299 0.000 2.186 178 F HA -0.077 4.451 4.527 0.001 0.000 0.299 178 F C 2.075 177.626 175.800 -0.416 0.000 1.090 178 F CA 1.098 58.616 58.000 -0.804 0.000 1.307 178 F CB -0.293 38.294 39.000 -0.689 0.000 1.019 178 F HN -0.004 nan 8.300 nan 0.000 0.489 179 A N 0.592 123.287 122.820 -0.209 0.000 1.898 179 A HA -0.103 4.218 4.320 0.001 0.000 0.216 179 A C 2.278 179.702 177.584 -0.267 0.000 1.181 179 A CA 1.638 53.506 52.037 -0.282 0.000 0.620 179 A CB -1.158 17.811 19.000 -0.052 0.000 0.819 179 A HN 0.473 nan 8.150 nan 0.000 0.442 180 L N 0.508 121.642 121.223 -0.149 0.000 2.275 180 L HA -0.125 4.216 4.340 0.001 0.000 0.215 180 L C 2.821 179.616 176.870 -0.126 0.000 1.119 180 L CA 1.283 56.065 54.840 -0.096 0.000 0.790 180 L CB -0.264 41.782 42.059 -0.021 0.000 0.919 180 L HN 0.625 nan 8.230 nan 0.000 0.443 181 S N -0.613 114.968 115.700 -0.199 0.000 2.481 181 S HA -0.026 4.444 4.470 0.001 0.000 0.231 181 S C 1.709 176.156 174.600 -0.255 0.000 0.996 181 S CA 0.505 58.608 58.200 -0.162 0.000 0.942 181 S CB -0.079 63.054 63.200 -0.111 0.000 0.768 181 S HN 0.421 nan 8.310 nan 0.000 0.520 182 L N -0.170 120.812 121.223 -0.402 0.000 2.425 182 L HA 0.426 4.766 4.340 0.001 0.000 0.215 182 L C 1.497 178.227 176.870 -0.234 0.000 1.065 182 L CA 0.542 55.159 54.840 -0.370 0.000 0.842 182 L CB 0.071 41.794 42.059 -0.561 0.000 1.033 182 L HN 0.303 nan 8.230 nan 0.000 0.474 183 E N 0.663 120.738 120.200 -0.208 0.000 3.935 183 E HA 0.145 4.496 4.350 0.001 0.000 0.226 183 E C -1.896 174.649 176.600 -0.091 0.000 1.220 183 E CA -1.379 54.941 56.400 -0.134 0.000 1.226 183 E CB 1.111 30.730 29.700 -0.135 0.000 1.237 183 E HN 0.041 nan 8.360 nan 0.000 0.417 184 P HA -0.121 nan 4.420 nan 0.000 0.220 184 P C 0.440 177.722 177.300 -0.030 0.000 1.148 184 P CA 0.817 63.890 63.100 -0.045 0.000 0.803 184 P CB 0.303 31.982 31.700 -0.035 0.000 0.782 185 N N 0.099 118.779 118.700 -0.033 0.000 2.362 185 N HA -0.009 4.731 4.740 0.001 0.000 0.204 185 N C 0.404 175.901 175.510 -0.023 0.000 1.166 185 N CA 0.137 53.173 53.050 -0.024 0.000 0.831 185 N CB -0.718 37.755 38.487 -0.024 0.000 1.008 185 N HN 0.155 nan 8.380 nan 0.000 0.472 186 N N 1.581 120.267 118.700 -0.025 0.000 2.415 186 N HA 0.036 4.776 4.740 0.001 0.000 0.246 186 N C 0.731 176.239 175.510 -0.002 0.000 1.078 186 N CA 0.127 53.166 53.050 -0.019 0.000 0.942 186 N CB 0.886 39.358 38.487 -0.026 0.000 1.140 186 N HN 0.101 nan 8.380 nan 0.000 0.501 187 E N 2.071 122.270 120.200 -0.002 0.000 2.051 187 E HA -0.139 4.211 4.350 0.001 0.000 0.192 187 E C 1.504 178.116 176.600 0.020 0.000 0.991 187 E CA 1.276 57.681 56.400 0.007 0.000 0.799 187 E CB 0.249 29.950 29.700 0.002 0.000 0.748 187 E HN 0.445 nan 8.360 nan 0.000 0.449 188 V N 1.166 121.088 119.914 0.014 0.000 2.343 188 V HA -0.232 3.888 4.120 0.001 0.000 0.247 188 V C 2.274 178.412 176.094 0.072 0.000 1.051 188 V CA 1.445 63.761 62.300 0.025 0.000 1.036 188 V CB -0.395 31.424 31.823 -0.005 0.000 0.654 188 V HN 0.270 nan 8.190 nan 0.000 0.451 189 L N -0.086 121.176 121.223 0.065 0.000 2.131 189 L HA -0.145 4.196 4.340 0.001 0.000 0.210 189 L C 2.404 179.342 176.870 0.113 0.000 1.092 189 L CA 1.830 56.738 54.840 0.114 0.000 0.759 189 L CB -0.728 41.367 42.059 0.059 0.000 0.903 189 L HN 0.268 nan 8.230 nan 0.000 0.435 190 Q N -0.874 118.967 119.800 0.067 0.000 2.046 190 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 190 Q C 2.478 178.523 176.000 0.075 0.000 0.975 190 Q CA 1.735 57.571 55.803 0.055 0.000 0.836 190 Q CB -0.568 28.189 28.738 0.032 0.000 0.896 190 Q HN 0.634 nan 8.270 nan 0.000 0.428 191 S N -0.093 115.659 115.700 0.086 0.000 2.368 191 S HA -0.166 4.304 4.470 0.001 0.000 0.224 191 S C 1.905 176.605 174.600 0.166 0.000 1.029 191 S CA 0.860 59.118 58.200 0.096 0.000 0.988 191 S CB -0.284 62.956 63.200 0.068 0.000 0.838 191 S HN 0.434 nan 8.310 nan 0.000 0.462 192 Y N 2.214 122.541 120.300 0.044 0.000 2.224 192 Y HA 0.053 4.603 4.550 0.001 0.000 0.289 192 Y C 2.374 178.346 175.900 0.120 0.000 1.146 192 Y CA 0.958 59.108 58.100 0.084 0.000 1.182 192 Y CB -1.053 37.442 38.460 0.058 0.000 0.983 192 Y HN 0.307 nan 8.280 nan 0.000 0.524 193 A N 0.569 123.398 122.820 0.015 0.000 1.883 193 A HA -0.138 4.182 4.320 0.001 0.000 0.217 193 A C 2.485 180.023 177.584 -0.078 0.000 1.186 193 A CA 2.132 54.114 52.037 -0.093 0.000 0.624 193 A CB -1.543 17.457 19.000 -0.001 0.000 0.822 193 A HN 0.583 nan 8.150 nan 0.000 0.444 194 A N -1.007 121.814 122.820 0.002 0.000 1.940 194 A HA -0.206 4.115 4.320 0.001 0.000 0.219 194 A C 2.019 179.613 177.584 0.016 0.000 1.176 194 A CA 2.236 54.281 52.037 0.014 0.000 0.631 194 A CB -0.855 18.170 19.000 0.042 0.000 0.814 194 A HN 0.805 nan 8.150 nan 0.000 0.446 195 H N -0.460 118.571 119.070 -0.065 0.000 2.357 195 H HA -0.048 4.508 4.556 0.001 0.000 0.301 195 H C 1.811 177.067 175.328 -0.120 0.000 1.082 195 H CA 1.887 57.902 56.048 -0.054 0.000 1.342 195 H CB -0.230 29.540 29.762 0.013 0.000 1.389 195 H HN 0.116 nan 8.280 nan 0.000 0.511 196 V N 0.722 120.453 119.914 -0.306 0.000 2.261 196 V HA -0.264 3.856 4.120 0.001 0.000 0.246 196 V C 2.730 178.700 176.094 -0.206 0.000 1.047 196 V CA 1.883 63.970 62.300 -0.355 0.000 1.015 196 V CB -1.281 30.273 31.823 -0.448 0.000 0.642 196 V HN 0.696 nan 8.190 nan 0.000 0.446 197 A N -0.698 122.039 122.820 -0.138 0.000 1.969 197 A HA -0.242 4.078 4.320 0.001 0.000 0.218 197 A C 2.242 179.780 177.584 -0.077 0.000 1.169 197 A CA 1.815 53.805 52.037 -0.078 0.000 0.635 197 A CB -0.480 18.496 19.000 -0.041 0.000 0.810 197 A HN 0.638 nan 8.150 nan 0.000 0.445 198 E N -0.266 119.877 120.200 -0.095 0.000 2.208 198 E HA -0.088 4.262 4.350 0.001 0.000 0.193 198 E C 1.762 178.297 176.600 -0.108 0.000 0.988 198 E CA 0.663 57.016 56.400 -0.079 0.000 0.828 198 E CB -0.143 29.522 29.700 -0.059 0.000 0.763 198 E HN 0.667 nan 8.360 nan 0.000 0.478 199 L N 0.095 121.211 121.223 -0.179 0.000 2.068 199 L HA -0.063 4.278 4.340 0.001 0.000 0.204 199 L C 2.557 179.379 176.870 -0.081 0.000 1.076 199 L CA 0.557 55.301 54.840 -0.160 0.000 0.753 199 L CB -0.287 41.636 42.059 -0.227 0.000 0.910 199 L HN -0.007 nan 8.230 nan 0.000 0.439 200 R N 0.334 120.790 120.500 -0.073 0.000 2.148 200 R HA -0.084 4.256 4.340 0.001 0.000 0.227 200 R C 2.503 178.786 176.300 -0.029 0.000 1.103 200 R CA 1.441 57.518 56.100 -0.038 0.000 0.983 200 R CB -1.041 29.240 30.300 -0.030 0.000 0.874 200 R HN 0.512 nan 8.270 nan 0.000 0.451 201 S N 0.578 116.258 115.700 -0.034 0.000 2.423 201 S HA -0.073 4.398 4.470 0.001 0.000 0.231 201 S C 1.418 176.008 174.600 -0.017 0.000 1.014 201 S CA 0.884 59.071 58.200 -0.022 0.000 0.965 201 S CB -0.012 63.175 63.200 -0.021 0.000 0.785 201 S HN 0.259 nan 8.310 nan 0.000 0.495 202 K N 0.646 121.033 120.400 -0.022 0.000 2.410 202 K HA 0.222 4.542 4.320 0.001 0.000 0.200 202 K C -0.354 176.242 176.600 -0.007 0.000 1.023 202 K CA -0.262 56.017 56.287 -0.013 0.000 1.149 202 K CB 0.244 32.736 32.500 -0.014 0.000 0.859 202 K HN 0.021 nan 8.250 nan 0.000 0.514 203 K N 0.520 120.914 120.400 -0.009 0.000 3.071 203 K HA -0.194 4.127 4.320 0.001 0.000 0.265 203 K C -0.411 176.195 176.600 0.009 0.000 1.060 203 K CA 0.839 57.124 56.287 -0.003 0.000 0.767 203 K CB -2.313 30.186 32.500 -0.003 0.000 1.241 203 K HN 0.281 nan 8.250 nan 0.000 0.486 204 L N -0.030 121.198 121.223 0.010 0.000 2.332 204 L HA 0.476 4.816 4.340 0.001 0.000 0.269 204 L C -1.913 174.994 176.870 0.063 0.000 1.016 204 L CA -2.463 52.397 54.840 0.032 0.000 0.809 204 L CB 0.918 42.985 42.059 0.014 0.000 1.280 204 L HN -0.213 nan 8.230 nan 0.000 0.447 205 P HA 0.109 nan 4.420 nan 0.000 0.275 205 P C 0.004 177.393 177.300 0.148 0.000 1.227 205 P CA -0.254 62.969 63.100 0.206 0.000 0.781 205 P CB 0.682 32.516 31.700 0.223 0.000 0.906 206 T N -0.853 113.818 114.554 0.196 0.000 3.105 206 T HA 0.338 4.689 4.350 0.001 0.000 0.253 206 T C 0.459 175.278 174.700 0.199 0.000 1.047 206 T CA 0.124 62.317 62.100 0.154 0.000 0.944 206 T CB -0.404 68.539 68.868 0.124 0.000 1.016 206 T HN 0.088 nan 8.240 nan 0.000 0.544 207 I N 3.009 123.676 120.570 0.163 0.000 2.569 207 I HA 0.489 4.659 4.170 0.001 0.000 0.296 207 I C -2.316 173.748 176.117 -0.089 0.000 1.028 207 I CA -2.520 58.800 61.300 0.033 0.000 1.082 207 I CB 2.225 40.240 38.000 0.025 0.000 1.264 207 I HN -0.099 nan 8.210 nan 0.000 0.429 208 P HA 0.195 nan 4.420 nan 0.000 0.274 208 P C -0.503 176.671 177.300 -0.210 0.000 1.246 208 P CA -0.196 62.614 63.100 -0.484 0.000 0.795 208 P CB 1.320 32.292 31.700 -1.214 0.000 1.006 209 T N -0.757 113.683 114.554 -0.191 0.000 2.819 209 T HA 0.643 4.993 4.350 0.001 0.000 0.271 209 T C -0.547 174.042 174.700 -0.185 0.000 0.986 209 T CA -0.281 61.754 62.100 -0.108 0.000 0.989 209 T CB 0.650 69.504 68.868 -0.023 0.000 1.396 209 T HN 0.677 nan 8.240 nan 0.000 0.597 210 T N -1.076 113.378 114.554 -0.168 0.000 2.906 210 T HA 0.500 4.850 4.350 0.001 0.000 0.295 210 T C 1.168 175.793 174.700 -0.126 0.000 1.061 210 T CA -0.607 61.403 62.100 -0.149 0.000 1.000 210 T CB 1.136 69.924 68.868 -0.133 0.000 1.103 210 T HN 0.237 nan 8.240 nan 0.000 0.486 211 V N 1.525 121.378 119.914 -0.102 0.000 2.380 211 V HA -0.172 3.948 4.120 0.001 0.000 0.251 211 V C 2.808 178.850 176.094 -0.086 0.000 1.063 211 V CA 2.355 64.603 62.300 -0.086 0.000 1.055 211 V CB -0.731 31.046 31.823 -0.077 0.000 0.657 211 V HN 1.022 nan 8.190 nan 0.000 0.455 212 K N -0.903 119.442 120.400 -0.091 0.000 2.057 212 K HA -0.213 4.108 4.320 0.001 0.000 0.206 212 K C 2.163 178.695 176.600 -0.114 0.000 1.050 212 K CA 1.788 58.022 56.287 -0.089 0.000 0.935 212 K CB -0.170 32.281 32.500 -0.081 0.000 0.715 212 K HN 0.313 nan 8.250 nan 0.000 0.439 213 M N 1.442 120.946 119.600 -0.161 0.000 2.117 213 M HA -0.132 4.349 4.480 0.001 0.000 0.262 213 M C 1.534 177.718 176.300 -0.194 0.000 1.065 213 M CA 1.696 56.851 55.300 -0.242 0.000 1.114 213 M CB -0.048 32.306 32.600 -0.410 0.000 1.361 213 M HN 0.079 nan 8.290 nan 0.000 0.408 214 E N 0.006 120.125 120.200 -0.136 0.000 2.106 214 E HA -0.160 4.191 4.350 0.001 0.000 0.192 214 E C 2.041 178.617 176.600 -0.039 0.000 0.984 214 E CA 1.085 57.448 56.400 -0.062 0.000 0.806 214 E CB -0.384 29.300 29.700 -0.027 0.000 0.750 214 E HN 0.579 nan 8.360 nan 0.000 0.458 215 K N 0.695 121.063 120.400 -0.054 0.000 2.147 215 K HA -0.056 4.264 4.320 0.001 0.000 0.205 215 K C 2.026 178.601 176.600 -0.042 0.000 1.049 215 K CA 1.222 57.484 56.287 -0.041 0.000 0.936 215 K CB -0.050 32.421 32.500 -0.048 0.000 0.722 215 K HN 0.039 nan 8.250 nan 0.000 0.446 216 A N -0.108 122.678 122.820 -0.057 0.000 2.072 216 A HA -0.059 4.261 4.320 0.001 0.000 0.216 216 A C 1.881 179.444 177.584 -0.036 0.000 1.156 216 A CA 0.921 52.928 52.037 -0.051 0.000 0.701 216 A CB -0.101 18.861 19.000 -0.064 0.000 0.816 216 A HN 0.394 nan 8.150 nan 0.000 0.458 217 C N -1.469 117.813 119.300 -0.029 0.000 3.294 217 C HA 0.245 4.706 4.460 0.001 0.000 0.441 217 C C 0.836 175.846 174.990 0.033 0.000 1.364 217 C CA -0.746 58.279 59.018 0.011 0.000 2.059 217 C CB -0.832 26.939 27.740 0.051 0.000 2.925 217 C HN 0.575 nan 8.230 nan 0.000 0.633 218 N N 3.000 121.728 118.700 0.046 0.000 2.431 218 N HA 0.091 4.832 4.740 0.001 0.000 0.265 218 N C -1.478 174.049 175.510 0.028 0.000 1.184 218 N CA -1.201 51.908 53.050 0.099 0.000 0.943 218 N CB 1.375 39.944 38.487 0.136 0.000 1.080 218 N HN 0.226 nan 8.380 nan 0.000 0.477 219 P HA -0.099 nan 4.420 nan 0.000 0.220 219 P C 1.002 178.138 177.300 -0.273 0.000 1.148 219 P CA 1.142 64.101 63.100 -0.234 0.000 0.803 219 P CB -0.033 31.429 31.700 -0.396 0.000 0.782 220 F N -0.592 119.387 119.950 0.048 0.000 2.502 220 F HA 0.019 4.546 4.527 0.001 0.000 0.298 220 F C 2.150 177.950 175.800 0.001 0.000 1.111 220 F CA 0.887 58.904 58.000 0.030 0.000 1.445 220 F CB -0.806 38.211 39.000 0.029 0.000 1.081 220 F HN -0.185 nan 8.300 nan 0.000 0.558 221 L N -0.593 120.695 121.223 0.108 0.000 2.607 221 L HA 0.177 4.517 4.340 0.001 0.000 0.228 221 L C 0.706 177.578 176.870 0.004 0.000 1.123 221 L CA 0.299 55.168 54.840 0.049 0.000 0.890 221 L CB -0.040 42.039 42.059 0.033 0.000 1.103 221 L HN -0.041 nan 8.230 nan 0.000 0.468 222 R N -0.687 119.800 120.500 -0.021 0.000 2.727 222 R HA 0.095 4.435 4.340 0.001 0.000 0.410 222 R C 1.122 177.387 176.300 -0.060 0.000 1.101 222 R CA -0.016 56.057 56.100 -0.045 0.000 1.045 222 R CB 0.537 30.800 30.300 -0.061 0.000 1.380 222 R HN 0.082 nan 8.270 nan 0.000 0.587 223 S N -0.436 115.240 115.700 -0.041 0.000 2.954 223 S HA -0.049 4.421 4.470 0.001 0.000 0.234 223 S C 1.194 175.774 174.600 -0.033 0.000 0.978 223 S CA 0.502 58.677 58.200 -0.042 0.000 1.045 223 S CB -0.060 63.136 63.200 -0.007 0.000 0.807 223 S HN 0.324 nan 8.310 nan 0.000 0.508 224 S N -0.404 115.273 115.700 -0.038 0.000 2.648 224 S HA 0.190 4.660 4.470 0.001 0.000 0.270 224 S C 0.316 174.893 174.600 -0.038 0.000 1.080 224 S CA -0.496 57.686 58.200 -0.031 0.000 1.159 224 S CB -0.725 62.461 63.200 -0.024 0.000 1.091 224 S HN 0.557 nan 8.310 nan 0.000 0.605 225 N N 1.937 120.608 118.700 -0.049 0.000 2.225 225 N HA -0.061 4.680 4.740 0.001 0.000 0.257 225 N C 0.703 176.182 175.510 -0.052 0.000 1.252 225 N CA 1.271 54.289 53.050 -0.053 0.000 0.833 225 N CB 0.734 39.179 38.487 -0.070 0.000 1.068 225 N HN 0.344 nan 8.380 nan 0.000 0.468 226 T N 2.938 117.465 114.554 -0.045 0.000 2.622 226 T HA -0.169 4.182 4.350 0.001 0.000 0.266 226 T C 0.974 175.645 174.700 -0.049 0.000 1.047 226 T CA 1.439 63.515 62.100 -0.041 0.000 1.159 226 T CB -0.248 68.599 68.868 -0.034 0.000 0.863 226 T HN 0.584 nan 8.240 nan 0.000 0.422 227 D N 0.950 121.316 120.400 -0.057 0.000 2.123 227 D HA -0.027 4.614 4.640 0.001 0.000 0.196 227 D C 2.167 178.415 176.300 -0.087 0.000 0.992 227 D CA 0.774 54.734 54.000 -0.066 0.000 0.833 227 D CB -0.425 40.333 40.800 -0.071 0.000 0.954 227 D HN 0.365 nan 8.370 nan 0.000 0.455 228 I N 0.803 121.311 120.570 -0.104 0.000 2.127 228 I HA -0.255 3.916 4.170 0.001 0.000 0.241 228 I C 2.575 178.633 176.117 -0.099 0.000 1.075 228 I CA 1.123 62.343 61.300 -0.134 0.000 1.334 228 I CB -0.171 37.740 38.000 -0.148 0.000 1.040 228 I HN -0.080 nan 8.210 nan 0.000 0.405 229 R N 0.117 120.574 120.500 -0.070 0.000 2.115 229 R HA -0.154 4.187 4.340 0.001 0.000 0.230 229 R C 2.396 178.672 176.300 -0.040 0.000 1.111 229 R CA 0.989 57.060 56.100 -0.048 0.000 0.976 229 R CB -0.334 29.944 30.300 -0.037 0.000 0.870 229 R HN 0.385 nan 8.270 nan 0.000 0.445 230 R N 0.805 121.279 120.500 -0.044 0.000 2.057 230 R HA -0.063 4.277 4.340 0.001 0.000 0.229 230 R C 2.159 178.438 176.300 -0.034 0.000 1.136 230 R CA 1.451 57.531 56.100 -0.034 0.000 0.952 230 R CB -0.264 30.015 30.300 -0.034 0.000 0.848 230 R HN 0.158 nan 8.270 nan 0.000 0.430 231 A N 0.823 123.612 122.820 -0.052 0.000 1.978 231 A HA -0.089 4.231 4.320 0.001 0.000 0.220 231 A C 1.876 179.440 177.584 -0.033 0.000 1.170 231 A CA 1.184 53.190 52.037 -0.052 0.000 0.636 231 A CB -0.255 18.687 19.000 -0.097 0.000 0.810 231 A HN 0.398 nan 8.150 nan 0.000 0.448 232 L N -2.205 118.997 121.223 -0.034 0.000 2.728 232 L HA 0.223 4.563 4.340 0.001 0.000 0.238 232 L C 0.274 177.147 176.870 0.004 0.000 1.143 232 L CA -0.288 54.549 54.840 -0.005 0.000 0.937 232 L CB 0.074 42.129 42.059 -0.006 0.000 1.225 232 L HN 0.335 nan 8.230 nan 0.000 0.507 233 R N 0.728 121.226 120.500 -0.004 0.000 3.416 233 R HA -0.158 4.183 4.340 0.001 0.000 0.263 233 R C -0.253 176.047 176.300 0.001 0.000 1.053 233 R CA 0.438 56.538 56.100 0.000 0.000 0.705 233 R CB -2.002 28.303 30.300 0.008 0.000 1.124 233 R HN 0.323 nan 8.270 nan 0.000 0.444 234 I N 1.401 121.968 120.570 -0.005 0.000 2.371 234 I HA 0.178 4.349 4.170 0.001 0.000 0.290 234 I C -1.645 174.469 176.117 -0.005 0.000 1.028 234 I CA -2.264 59.034 61.300 -0.003 0.000 1.345 234 I CB 0.881 38.876 38.000 -0.009 0.000 1.407 234 I HN -0.203 nan 8.210 nan 0.000 0.501 235 P HA -0.034 nan 4.420 nan 0.000 0.262 235 P C 0.306 177.602 177.300 -0.005 0.000 1.182 235 P CA 0.116 63.215 63.100 -0.002 0.000 0.761 235 P CB 0.588 32.289 31.700 0.001 0.000 0.795 236 E N 3.127 123.323 120.200 -0.007 0.000 2.267 236 E HA -0.168 4.182 4.350 0.001 0.000 0.197 236 E C 1.647 178.243 176.600 -0.008 0.000 0.998 236 E CA 1.586 57.980 56.400 -0.009 0.000 0.830 236 E CB -0.402 29.292 29.700 -0.010 0.000 0.751 236 E HN 0.498 nan 8.360 nan 0.000 0.491 237 A N -0.637 122.180 122.820 -0.005 0.000 2.348 237 A HA 0.529 4.850 4.320 0.001 0.000 0.224 237 A C 1.050 178.632 177.584 -0.002 0.000 1.227 237 A CA 0.390 52.425 52.037 -0.004 0.000 0.885 237 A CB 0.006 19.004 19.000 -0.003 0.000 0.933 237 A HN 0.187 nan 8.150 nan 0.000 0.506 238 A N 1.494 124.313 122.820 -0.001 0.000 2.498 238 A HA 0.406 4.726 4.320 0.001 0.000 0.239 238 A C 0.204 177.788 177.584 0.001 0.000 1.068 238 A CA 0.161 52.199 52.037 0.001 0.000 0.766 238 A CB -0.201 18.801 19.000 0.003 0.000 1.003 238 A HN 0.626 nan 8.150 nan 0.000 0.497 239 D N 1.143 121.545 120.400 0.003 0.000 2.371 239 D HA 0.159 4.799 4.640 0.001 0.000 0.242 239 D C 0.622 176.925 176.300 0.006 0.000 1.218 239 D CA -0.241 53.761 54.000 0.003 0.000 0.945 239 D CB 0.492 41.294 40.800 0.003 0.000 1.137 239 D HN 0.459 nan 8.370 nan 0.000 0.464 240 E N -0.014 120.189 120.200 0.005 0.000 2.274 240 E HA -0.083 4.268 4.350 0.001 0.000 0.194 240 E C 1.918 178.531 176.600 0.021 0.000 0.996 240 E CA 1.023 57.429 56.400 0.010 0.000 0.840 240 E CB -0.496 29.208 29.700 0.007 0.000 0.772 240 E HN 0.608 nan 8.360 nan 0.000 0.491 241 A N 1.524 124.355 122.820 0.018 0.000 1.897 241 A HA -0.190 4.131 4.320 0.001 0.000 0.215 241 A C 2.162 179.764 177.584 0.029 0.000 1.181 241 A CA 1.497 53.548 52.037 0.024 0.000 0.620 241 A CB -0.383 18.626 19.000 0.015 0.000 0.821 241 A HN 0.266 nan 8.150 nan 0.000 0.443 242 E N -0.005 120.208 120.200 0.022 0.000 2.077 242 E HA -0.125 4.226 4.350 0.001 0.000 0.193 242 E C 2.143 178.761 176.600 0.031 0.000 0.989 242 E CA 1.012 57.426 56.400 0.024 0.000 0.800 242 E CB -0.249 29.461 29.700 0.017 0.000 0.746 242 E HN 0.518 nan 8.360 nan 0.000 0.452 243 A N 1.538 124.373 122.820 0.025 0.000 1.865 243 A HA -0.192 4.128 4.320 0.001 0.000 0.217 243 A C 2.249 179.860 177.584 0.046 0.000 1.191 243 A CA 1.462 53.513 52.037 0.023 0.000 0.623 243 A CB -0.895 18.110 19.000 0.007 0.000 0.826 243 A HN 0.439 nan 8.150 nan 0.000 0.444 244 L N -0.391 120.873 121.223 0.069 0.000 2.079 244 L HA -0.109 4.232 4.340 0.001 0.000 0.210 244 L C 2.438 179.403 176.870 0.159 0.000 1.081 244 L CA 1.823 56.750 54.840 0.144 0.000 0.752 244 L CB -0.583 41.569 42.059 0.155 0.000 0.896 244 L HN 0.393 nan 8.230 nan 0.000 0.433 245 G N 0.055 108.912 108.800 0.094 0.000 2.440 245 G HA2 -0.265 3.695 3.960 0.001 0.000 0.218 245 G HA3 -0.265 3.695 3.960 0.001 0.000 0.218 245 G C 1.503 176.454 174.900 0.085 0.000 1.154 245 G CA 1.250 46.396 45.100 0.077 0.000 0.767 245 G HN 0.475 nan 8.290 nan 0.000 0.552 246 I N 0.395 121.011 120.570 0.076 0.000 2.353 246 I HA -0.037 4.134 4.170 0.001 0.000 0.248 246 I C 2.576 178.757 176.117 0.106 0.000 1.119 246 I CA 0.522 61.866 61.300 0.073 0.000 1.417 246 I CB -0.142 37.889 38.000 0.051 0.000 1.078 246 I HN 0.132 nan 8.210 nan 0.000 0.421 247 I N 0.401 121.040 120.570 0.115 0.000 2.286 247 I HA -0.292 3.879 4.170 0.001 0.000 0.248 247 I C 2.717 178.984 176.117 0.250 0.000 1.115 247 I CA 1.077 62.461 61.300 0.139 0.000 1.392 247 I CB -0.341 37.628 38.000 -0.052 0.000 1.065 247 I HN 0.200 nan 8.210 nan 0.000 0.418 248 R N 1.826 122.521 120.500 0.326 0.000 2.078 248 R HA -0.118 4.223 4.340 0.001 0.000 0.224 248 R C 2.150 178.502 176.300 0.087 0.000 1.149 248 R CA 1.752 58.023 56.100 0.286 0.000 0.916 248 R CB -0.524 29.867 30.300 0.151 0.000 0.821 248 R HN 0.071 nan 8.270 nan 0.000 0.434 249 K N -0.196 120.244 120.400 0.065 0.000 2.189 249 K HA -0.200 4.120 4.320 0.001 0.000 0.207 249 K C 1.904 178.524 176.600 0.033 0.000 1.046 249 K CA 1.604 57.912 56.287 0.034 0.000 0.928 249 K CB -0.261 32.265 32.500 0.042 0.000 0.720 249 K HN 0.370 nan 8.250 nan 0.000 0.458 250 A N 1.235 124.095 122.820 0.067 0.000 1.930 250 A HA -0.181 4.139 4.320 0.001 0.000 0.217 250 A C 2.001 179.544 177.584 -0.069 0.000 1.175 250 A CA 1.499 53.598 52.037 0.104 0.000 0.627 250 A CB -0.249 18.897 19.000 0.243 0.000 0.815 250 A HN 0.219 nan 8.150 nan 0.000 0.443 251 K N -0.408 119.764 120.400 -0.381 0.000 2.103 251 K HA -0.143 4.178 4.320 0.001 0.000 0.204 251 K C 1.174 177.556 176.600 -0.363 0.000 1.052 251 K CA 1.352 57.052 56.287 -0.978 0.000 0.945 251 K CB -0.128 31.807 32.500 -0.943 0.000 0.722 251 K HN 0.341 nan 8.250 nan 0.000 0.443 252 D N 0.996 121.291 120.400 -0.174 0.000 2.123 252 D HA -0.174 4.466 4.640 0.001 0.000 0.196 252 D C 1.029 177.315 176.300 -0.024 0.000 0.992 252 D CA 1.284 55.232 54.000 -0.085 0.000 0.833 252 D CB -0.203 40.570 40.800 -0.045 0.000 0.954 252 D HN 0.263 nan 8.370 nan 0.000 0.455 253 D N -1.201 119.206 120.400 0.011 0.000 2.336 253 D HA 0.023 4.664 4.640 0.001 0.000 0.228 253 D C 0.029 176.398 176.300 0.114 0.000 1.120 253 D CA -0.374 53.657 54.000 0.052 0.000 0.839 253 D CB -0.156 40.677 40.800 0.055 0.000 0.932 253 D HN -0.062 nan 8.370 nan 0.000 0.509 254 F N 0.000 119.918 119.950 -0.053 0.000 2.286 254 F HA 0.000 4.527 4.527 0.001 0.000 0.279 254 F CA 0.000 58.009 58.000 0.014 0.000 1.383 254 F CB 0.000 39.013 39.000 0.022 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574