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 3byz_1_B DATA FIRST_RESID 27 DATA SEQUENCE FRPEMLQGKK VIVTGASKGI GREMAYHLAK MGAHVVVTAR SKETLQKVVS DATA SEQUENCE HCLELGAASA HYIAGTMEDM TFAEQFVAQA GKLMGGLDML ILNHITNTSL DATA SEQUENCE NLFHDDIHHV RKSMEVNFLS YVVLTVAALP MLKQSNGSIV VVSSLAGKVA DATA SEQUENCE YPMVAAYSAS KFALDGFFSS IRKEYSVSRV NVSITLCVLG LIDTETAMKA DATA SEQUENCE VSGIVHMQAA PKEECALEII KGGALRQEEV YYDSSLWTTL LIRNPSRKIL DATA SEQUENCE EFLYS 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.803 175.800 0.005 0.000 0.967 27 F CA 0.000 58.003 58.000 0.004 0.000 1.383 27 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 28 R N 6.602 126.631 120.500 -0.786 0.000 2.480 28 R HA 0.531 4.870 4.340 -0.000 0.000 0.306 28 R C -2.328 173.313 176.300 -1.098 0.000 0.958 28 R CA -2.528 53.139 56.100 -0.721 0.000 0.861 28 R CB 1.391 31.499 30.300 -0.320 0.000 1.171 28 R HN 0.281 nan 8.270 nan 0.000 0.445 29 P HA -0.182 nan 4.420 nan 0.000 0.223 29 P C 0.764 177.947 177.300 -0.196 0.000 1.151 29 P CA 0.674 63.507 63.100 -0.444 0.000 0.787 29 P CB 0.325 31.945 31.700 -0.133 0.000 0.788 30 E N 0.189 120.279 120.200 -0.184 0.000 2.253 30 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 30 E C 1.632 178.177 176.600 -0.091 0.000 1.014 30 E CA 1.441 57.775 56.400 -0.110 0.000 0.823 30 E CB -0.691 28.947 29.700 -0.104 0.000 0.736 30 E HN 0.232 nan 8.360 nan 0.000 0.478 31 M N -0.225 119.290 119.600 -0.143 0.000 2.159 31 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 31 M C 1.631 177.939 176.300 0.014 0.000 1.063 31 M CA 1.022 56.285 55.300 -0.061 0.000 1.110 31 M CB 0.068 32.630 32.600 -0.064 0.000 1.374 31 M HN 0.172 nan 8.290 nan 0.000 0.411 32 L N -0.387 120.856 121.223 0.033 0.000 2.607 32 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 32 L C 1.869 178.768 176.870 0.047 0.000 1.123 32 L CA 0.681 55.565 54.840 0.073 0.000 0.890 32 L CB -1.202 40.932 42.059 0.125 0.000 1.103 32 L HN 0.284 nan 8.230 nan 0.000 0.468 33 Q N 1.860 121.671 119.800 0.018 0.000 1.910 33 Q HA -0.227 4.113 4.340 -0.000 0.000 0.241 33 Q C 1.516 177.530 176.000 0.024 0.000 1.057 33 Q CA 2.395 58.203 55.803 0.008 0.000 0.898 33 Q CB -0.954 27.782 28.738 -0.002 0.000 1.016 33 Q HN 0.378 nan 8.270 nan 0.000 0.424 34 G N 0.701 109.529 108.800 0.047 0.000 3.782 34 G HA2 0.190 4.150 3.960 -0.000 0.000 0.288 34 G HA3 0.190 4.150 3.960 -0.000 0.000 0.288 34 G C -0.370 174.622 174.900 0.154 0.000 1.300 34 G CA -0.399 44.758 45.100 0.094 0.000 1.261 34 G HN -0.060 nan 8.290 nan 0.000 0.591 35 K N 1.111 121.591 120.400 0.134 0.000 2.123 35 K HA 0.373 4.693 4.320 -0.000 0.000 0.259 35 K C -0.017 176.683 176.600 0.167 0.000 0.960 35 K CA -0.447 55.916 56.287 0.126 0.000 0.872 35 K CB 1.781 34.336 32.500 0.091 0.000 1.079 35 K HN 0.145 nan 8.250 nan 0.000 0.440 36 K N 2.209 122.680 120.400 0.119 0.000 2.347 36 K HA 0.360 4.680 4.320 -0.000 0.000 0.262 36 K C -0.602 176.045 176.600 0.078 0.000 1.052 36 K CA -0.687 55.662 56.287 0.104 0.000 0.946 36 K CB 1.034 33.551 32.500 0.030 0.000 1.220 36 K HN 0.157 nan 8.250 nan 0.000 0.450 37 V N 4.537 124.509 119.914 0.097 0.000 2.588 37 V HA 0.441 4.561 4.120 -0.000 0.000 0.304 37 V C 0.066 176.214 176.094 0.090 0.000 1.042 37 V CA -0.923 61.425 62.300 0.081 0.000 0.877 37 V CB 1.974 33.847 31.823 0.084 0.000 0.996 37 V HN 0.635 nan 8.190 nan 0.000 0.425 38 I N 4.272 124.892 120.570 0.084 0.000 2.385 38 I HA 0.509 4.679 4.170 -0.000 0.000 0.294 38 I C -0.724 175.473 176.117 0.133 0.000 0.988 38 I CA -0.658 60.725 61.300 0.138 0.000 1.265 38 I CB 1.940 40.028 38.000 0.147 0.000 1.388 38 I HN 0.332 nan 8.210 nan 0.000 0.480 39 V N 4.429 124.434 119.914 0.152 0.000 2.443 39 V HA 0.311 4.431 4.120 -0.000 0.000 0.293 39 V C 0.254 176.394 176.094 0.078 0.000 1.021 39 V CA -0.693 61.658 62.300 0.086 0.000 0.848 39 V CB 1.496 33.347 31.823 0.047 0.000 0.998 39 V HN 0.863 nan 8.190 nan 0.000 0.424 40 T N 0.451 115.030 114.554 0.043 0.000 2.881 40 T HA 0.603 4.953 4.350 -0.000 0.000 0.278 40 T C 1.033 175.767 174.700 0.057 0.000 0.982 40 T CA 0.242 62.339 62.100 -0.004 0.000 0.989 40 T CB 1.451 70.355 68.868 0.059 0.000 1.058 40 T HN 2.069 nan 8.240 nan 0.000 0.529 41 G N 0.063 108.901 108.800 0.063 0.000 2.356 41 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.296 41 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.296 41 G C 0.585 175.499 174.900 0.024 0.000 1.022 41 G CA 0.094 45.247 45.100 0.089 0.000 0.961 41 G HN 1.531 nan 8.290 nan 0.000 0.510 42 A N -0.477 122.340 122.820 -0.005 0.000 2.423 42 A HA 0.597 4.917 4.320 -0.000 0.000 0.246 42 A C 2.137 179.679 177.584 -0.069 0.000 1.278 42 A CA 1.371 53.388 52.037 -0.034 0.000 0.903 42 A CB -0.092 18.905 19.000 -0.006 0.000 0.997 42 A HN 1.433 nan 8.150 nan 0.000 0.510 43 S N 0.349 116.016 115.700 -0.055 0.000 2.421 43 S HA 0.101 4.571 4.470 -0.000 0.000 0.224 43 S C 0.954 175.509 174.600 -0.076 0.000 1.035 43 S CA 0.555 58.714 58.200 -0.068 0.000 0.953 43 S CB -0.137 63.029 63.200 -0.057 0.000 0.810 43 S HN 0.663 nan 8.310 nan 0.000 0.497 44 K N -0.086 120.278 120.400 -0.060 0.000 2.213 44 K HA 0.672 4.992 4.320 -0.000 0.000 0.254 44 K C 0.684 177.252 176.600 -0.054 0.000 1.062 44 K CA -0.648 55.604 56.287 -0.059 0.000 0.884 44 K CB 0.186 32.664 32.500 -0.036 0.000 1.437 44 K HN 0.314 nan 8.250 nan 0.000 0.464 45 G N 0.683 109.459 108.800 -0.040 0.000 2.622 45 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.272 45 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.272 45 G C 0.858 175.735 174.900 -0.038 0.000 1.308 45 G CA 0.334 45.418 45.100 -0.026 0.000 0.919 45 G HN 0.701 nan 8.290 nan 0.000 0.565 46 I N 1.270 121.830 120.570 -0.017 0.000 2.381 46 I HA -0.227 3.943 4.170 -0.000 0.000 0.255 46 I C 2.944 179.039 176.117 -0.036 0.000 1.140 46 I CA 1.962 63.250 61.300 -0.021 0.000 1.404 46 I CB -0.852 37.141 38.000 -0.012 0.000 1.075 46 I HN 0.670 nan 8.210 nan 0.000 0.433 47 G N 0.536 109.314 108.800 -0.037 0.000 2.404 47 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 47 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 47 G C 1.786 176.620 174.900 -0.110 0.000 1.174 47 G CA 0.554 45.625 45.100 -0.047 0.000 0.780 47 G HN 0.276 nan 8.290 nan 0.000 0.537 48 R N 0.170 120.564 120.500 -0.176 0.000 2.091 48 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 48 R C 2.506 178.500 176.300 -0.510 0.000 1.136 48 R CA 1.559 57.426 56.100 -0.389 0.000 0.959 48 R CB -0.078 29.988 30.300 -0.390 0.000 0.856 48 R HN 0.236 nan 8.270 nan 0.000 0.437 49 E N 0.233 120.285 120.200 -0.246 0.000 2.153 49 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 49 E C 1.996 178.608 176.600 0.021 0.000 0.988 49 E CA 1.212 57.548 56.400 -0.107 0.000 0.811 49 E CB -0.167 29.545 29.700 0.021 0.000 0.746 49 E HN 0.502 nan 8.360 nan 0.000 0.466 50 M N 0.352 119.965 119.600 0.022 0.000 2.117 50 M HA -0.080 4.400 4.480 -0.000 0.000 0.262 50 M C 2.468 178.811 176.300 0.072 0.000 1.065 50 M CA 1.363 56.716 55.300 0.088 0.000 1.114 50 M CB -0.686 31.926 32.600 0.020 0.000 1.361 50 M HN 0.042 nan 8.290 nan 0.000 0.408 51 A N 0.589 123.383 122.820 -0.043 0.000 1.869 51 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 51 A C 1.910 179.568 177.584 0.123 0.000 1.203 51 A CA 1.872 53.898 52.037 -0.018 0.000 0.638 51 A CB -1.230 17.659 19.000 -0.184 0.000 0.831 51 A HN 0.455 nan 8.150 nan 0.000 0.450 52 Y N -0.464 119.859 120.300 0.039 0.000 2.242 52 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 52 Y C 2.395 178.279 175.900 -0.026 0.000 1.137 52 Y CA 1.155 59.260 58.100 0.009 0.000 1.181 52 Y CB -1.356 37.094 38.460 -0.016 0.000 0.989 52 Y HN 0.576 nan 8.280 nan 0.000 0.527 53 H N -0.883 118.301 119.070 0.190 0.000 2.357 53 H HA -0.077 4.479 4.556 -0.000 0.000 0.301 53 H C 2.182 177.573 175.328 0.104 0.000 1.082 53 H CA 1.401 57.520 56.048 0.119 0.000 1.342 53 H CB -0.271 29.532 29.762 0.069 0.000 1.389 53 H HN 0.177 nan 8.280 nan 0.000 0.511 54 L N -0.252 121.105 121.223 0.222 0.000 2.201 54 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 54 L C 2.563 179.503 176.870 0.116 0.000 1.105 54 L CA 0.663 55.595 54.840 0.153 0.000 0.775 54 L CB -0.268 41.864 42.059 0.123 0.000 0.913 54 L HN 0.361 nan 8.230 nan 0.000 0.440 55 A N -0.106 122.790 122.820 0.127 0.000 1.874 55 A HA -0.176 4.144 4.320 -0.000 0.000 0.214 55 A C 2.272 179.883 177.584 0.044 0.000 1.189 55 A CA 1.264 53.350 52.037 0.082 0.000 0.615 55 A CB -0.243 18.830 19.000 0.123 0.000 0.830 55 A HN 0.157 nan 8.150 nan 0.000 0.443 56 K N -0.599 119.837 120.400 0.061 0.000 2.074 56 K HA -0.034 4.286 4.320 -0.000 0.000 0.209 56 K C 1.641 178.273 176.600 0.053 0.000 1.048 56 K CA 1.780 58.093 56.287 0.043 0.000 0.926 56 K CB -0.270 32.269 32.500 0.065 0.000 0.713 56 K HN 0.509 nan 8.250 nan 0.000 0.444 57 M N -0.469 119.181 119.600 0.084 0.000 2.628 57 M HA 0.111 4.591 4.480 -0.000 0.000 0.232 57 M C 0.617 176.935 176.300 0.031 0.000 1.128 57 M CA 0.537 55.881 55.300 0.073 0.000 1.040 57 M CB 0.396 33.068 32.600 0.120 0.000 1.608 57 M HN 0.346 nan 8.290 nan 0.000 0.507 58 G N 1.538 110.343 108.800 0.009 0.000 2.321 58 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.287 58 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.287 58 G C 0.297 175.158 174.900 -0.066 0.000 1.018 58 G CA 0.184 45.261 45.100 -0.039 0.000 0.855 58 G HN 0.719 nan 8.290 nan 0.000 0.507 59 A N -0.167 122.643 122.820 -0.017 0.000 2.409 59 A HA 0.500 4.820 4.320 -0.000 0.000 0.246 59 A C 0.691 178.212 177.584 -0.104 0.000 1.099 59 A CA -0.117 51.917 52.037 -0.005 0.000 0.789 59 A CB 0.191 19.230 19.000 0.065 0.000 1.053 59 A HN 0.539 nan 8.150 nan 0.000 0.503 60 H N -0.536 118.564 119.070 0.049 0.000 2.646 60 H HA 0.383 4.939 4.556 -0.000 0.000 0.325 60 H C -0.681 174.688 175.328 0.068 0.000 1.075 60 H CA 0.105 56.186 56.048 0.055 0.000 1.421 60 H CB 1.274 31.068 29.762 0.054 0.000 1.461 60 H HN 0.345 nan 8.280 nan 0.000 0.525 61 V N 5.335 125.355 119.914 0.177 0.000 2.531 61 V HA 0.258 4.378 4.120 -0.000 0.000 0.301 61 V C -0.804 175.398 176.094 0.180 0.000 1.034 61 V CA -0.614 61.779 62.300 0.156 0.000 0.865 61 V CB 1.740 33.640 31.823 0.128 0.000 0.995 61 V HN 0.453 nan 8.190 nan 0.000 0.424 62 V N 7.385 127.407 119.914 0.181 0.000 2.417 62 V HA 0.567 4.687 4.120 -0.000 0.000 0.291 62 V C -0.080 176.175 176.094 0.269 0.000 1.024 62 V CA -0.448 61.986 62.300 0.222 0.000 0.861 62 V CB 1.759 33.662 31.823 0.134 0.000 0.985 62 V HN 0.831 nan 8.190 nan 0.000 0.436 63 V N 1.949 122.038 119.914 0.291 0.000 2.769 63 V HA 0.920 5.040 4.120 -0.000 0.000 0.312 63 V C -0.174 176.084 176.094 0.273 0.000 1.058 63 V CA -0.364 62.080 62.300 0.241 0.000 0.952 63 V CB 1.772 33.690 31.823 0.159 0.000 1.019 63 V HN 0.831 nan 8.190 nan 0.000 0.445 64 T N 1.441 116.060 114.554 0.108 0.000 2.909 64 T HA 0.891 5.241 4.350 -0.000 0.000 0.299 64 T C -0.551 174.114 174.700 -0.058 0.000 1.073 64 T CA 0.420 62.509 62.100 -0.018 0.000 0.999 64 T CB 1.623 70.217 68.868 -0.456 0.000 1.098 64 T HN 1.979 nan 8.240 nan 0.000 0.477 65 A N 3.001 125.804 122.820 -0.028 0.000 2.483 65 A HA 0.630 4.950 4.320 -0.000 0.000 0.306 65 A C 0.490 178.040 177.584 -0.057 0.000 1.137 65 A CA -0.606 51.401 52.037 -0.050 0.000 0.626 65 A CB 0.553 19.533 19.000 -0.034 0.000 1.352 65 A HN 0.788 nan 8.150 nan 0.000 0.508 66 R N 0.159 120.618 120.500 -0.067 0.000 2.119 66 R HA 0.056 4.396 4.340 -0.000 0.000 0.222 66 R C 0.866 177.124 176.300 -0.069 0.000 1.088 66 R CA 1.326 57.371 56.100 -0.090 0.000 0.984 66 R CB -0.035 30.220 30.300 -0.075 0.000 0.884 66 R HN 0.522 nan 8.270 nan 0.000 0.447 67 S N 1.350 117.015 115.700 -0.059 0.000 3.036 67 S HA 0.101 4.571 4.470 -0.000 0.000 0.301 67 S C 0.892 175.432 174.600 -0.100 0.000 1.205 67 S CA -0.407 57.754 58.200 -0.066 0.000 0.999 67 S CB 0.436 63.602 63.200 -0.057 0.000 1.337 67 S HN 0.155 nan 8.310 nan 0.000 0.515 68 K N 2.926 123.274 120.400 -0.087 0.000 2.013 68 K HA -0.256 4.064 4.320 -0.000 0.000 0.225 68 K C 1.529 177.973 176.600 -0.260 0.000 1.056 68 K CA 2.668 58.872 56.287 -0.137 0.000 0.971 68 K CB -0.150 32.340 32.500 -0.016 0.000 0.731 68 K HN 0.647 nan 8.250 nan 0.000 0.450 69 E N -0.318 119.796 120.200 -0.142 0.000 2.118 69 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 69 E C 1.938 178.454 176.600 -0.139 0.000 0.992 69 E CA 1.896 58.223 56.400 -0.122 0.000 0.804 69 E CB -0.689 28.975 29.700 -0.060 0.000 0.741 69 E HN 0.377 nan 8.360 nan 0.000 0.458 70 T N 1.514 115.992 114.554 -0.128 0.000 2.684 70 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 70 T C 1.889 176.493 174.700 -0.160 0.000 1.036 70 T CA 1.195 63.227 62.100 -0.112 0.000 1.148 70 T CB -0.376 68.442 68.868 -0.084 0.000 0.863 70 T HN 0.084 nan 8.240 nan 0.000 0.436 71 L N 0.884 121.944 121.223 -0.272 0.000 2.131 71 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 71 L C 2.854 179.496 176.870 -0.380 0.000 1.092 71 L CA 1.249 55.887 54.840 -0.337 0.000 0.759 71 L CB -0.785 41.013 42.059 -0.434 0.000 0.903 71 L HN 0.341 nan 8.230 nan 0.000 0.435 72 Q N 0.086 119.601 119.800 -0.474 0.000 2.084 72 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 72 Q C 2.204 178.188 176.000 -0.027 0.000 0.978 72 Q CA 1.351 57.037 55.803 -0.194 0.000 0.844 72 Q CB -0.128 28.550 28.738 -0.099 0.000 0.898 72 Q HN 0.439 nan 8.270 nan 0.000 0.426 73 K N 0.330 120.705 120.400 -0.042 0.000 2.057 73 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 73 K C 2.255 178.916 176.600 0.102 0.000 1.050 73 K CA 1.493 57.795 56.287 0.025 0.000 0.935 73 K CB -0.095 32.405 32.500 -0.001 0.000 0.715 73 K HN 0.235 nan 8.250 nan 0.000 0.439 74 V N -1.553 118.420 119.914 0.098 0.000 2.719 74 V HA -0.093 4.027 4.120 -0.000 0.000 0.252 74 V C 1.941 178.209 176.094 0.289 0.000 1.065 74 V CA 1.071 63.519 62.300 0.246 0.000 1.086 74 V CB -0.137 31.741 31.823 0.092 0.000 0.700 74 V HN -0.043 nan 8.190 nan 0.000 0.467 75 V N 1.750 121.773 119.914 0.182 0.000 2.358 75 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 75 V C 3.057 179.235 176.094 0.140 0.000 1.047 75 V CA 2.523 64.929 62.300 0.177 0.000 1.035 75 V CB -0.298 31.652 31.823 0.211 0.000 0.658 75 V HN 0.844 nan 8.190 nan 0.000 0.452 76 S N -0.946 114.833 115.700 0.131 0.000 2.414 76 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 76 S C 1.978 176.621 174.600 0.072 0.000 1.022 76 S CA 1.564 59.814 58.200 0.084 0.000 0.958 76 S CB -0.545 62.697 63.200 0.071 0.000 0.797 76 S HN 0.744 nan 8.310 nan 0.000 0.493 77 H N 0.440 119.519 119.070 0.015 0.000 2.321 77 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 77 H C 2.221 177.489 175.328 -0.101 0.000 1.087 77 H CA 2.177 58.166 56.048 -0.097 0.000 1.319 77 H CB -0.801 28.852 29.762 -0.182 0.000 1.379 77 H HN 0.508 nan 8.280 nan 0.000 0.501 78 C N 0.068 119.471 119.300 0.171 0.000 2.413 78 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 78 C C 2.795 177.786 174.990 0.001 0.000 1.236 78 C CA 0.723 59.819 59.018 0.131 0.000 1.735 78 C CB -1.098 26.764 27.740 0.205 0.000 2.031 78 C HN 0.570 nan 8.230 nan 0.000 0.474 79 L N 1.277 122.497 121.223 -0.005 0.000 1.970 79 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 79 L C 2.588 179.411 176.870 -0.079 0.000 1.071 79 L CA 2.085 56.902 54.840 -0.039 0.000 0.751 79 L CB -1.694 40.349 42.059 -0.027 0.000 0.889 79 L HN 0.488 nan 8.230 nan 0.000 0.432 80 E N -0.423 119.707 120.200 -0.116 0.000 2.136 80 E HA -0.294 4.056 4.350 -0.000 0.000 0.208 80 E C 2.279 178.764 176.600 -0.191 0.000 1.035 80 E CA 1.866 58.163 56.400 -0.171 0.000 0.838 80 E CB -0.220 29.326 29.700 -0.257 0.000 0.748 80 E HN 0.527 nan 8.360 nan 0.000 0.459 81 L N -1.284 119.803 121.223 -0.227 0.000 2.376 81 L HA -0.002 4.338 4.340 -0.000 0.000 0.219 81 L C 1.696 178.508 176.870 -0.097 0.000 1.133 81 L CA 0.817 55.546 54.840 -0.185 0.000 0.816 81 L CB 0.132 42.072 42.059 -0.198 0.000 0.933 81 L HN 0.570 nan 8.230 nan 0.000 0.449 82 G N -1.211 107.541 108.800 -0.079 0.000 2.227 82 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.168 82 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.168 82 G C 0.416 175.280 174.900 -0.061 0.000 1.006 82 G CA -0.272 44.791 45.100 -0.061 0.000 0.684 82 G HN 0.413 nan 8.290 nan 0.000 0.489 83 A N 0.538 123.327 122.820 -0.052 0.000 2.600 83 A HA 0.490 4.810 4.320 -0.000 0.000 0.244 83 A C 1.939 179.440 177.584 -0.138 0.000 1.016 83 A CA 1.373 53.370 52.037 -0.068 0.000 0.778 83 A CB 0.058 19.041 19.000 -0.028 0.000 0.920 83 A HN 1.954 nan 8.150 nan 0.000 0.513 84 A N 2.534 125.193 122.820 -0.268 0.000 2.024 84 A HA 0.273 4.593 4.320 -0.000 0.000 0.220 84 A C 1.286 178.664 177.584 -0.343 0.000 1.164 84 A CA 1.960 53.727 52.037 -0.450 0.000 0.643 84 A CB -0.549 17.859 19.000 -0.987 0.000 0.806 84 A HN 2.483 nan 8.150 nan 0.000 0.451 85 S N -3.886 111.694 115.700 -0.200 0.000 2.597 85 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 85 S C -0.942 173.655 174.600 -0.006 0.000 1.132 85 S CA -0.081 58.136 58.200 0.028 0.000 0.835 85 S CB 0.747 64.146 63.200 0.333 0.000 1.092 85 S HN 1.772 nan 8.310 nan 0.000 0.457 86 A N 1.232 123.950 122.820 -0.169 0.000 2.520 86 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 86 A C -1.353 176.026 177.584 -0.342 0.000 1.051 86 A CA -0.582 51.388 52.037 -0.111 0.000 0.690 86 A CB 1.128 20.122 19.000 -0.010 0.000 1.281 86 A HN 1.043 nan 8.150 nan 0.000 0.402 87 H N -0.658 118.498 119.070 0.143 0.000 3.012 87 H HA 0.579 5.135 4.556 -0.000 0.000 0.367 87 H C -1.291 174.161 175.328 0.206 0.000 1.211 87 H CA -0.360 55.761 56.048 0.122 0.000 1.139 87 H CB 1.915 31.705 29.762 0.046 0.000 1.838 87 H HN 0.842 nan 8.280 nan 0.000 0.550 88 Y N 0.187 120.639 120.300 0.255 0.000 2.562 88 Y HA 0.812 5.362 4.550 -0.000 0.000 0.343 88 Y C -1.434 174.609 175.900 0.239 0.000 1.025 88 Y CA -1.242 56.989 58.100 0.218 0.000 1.082 88 Y CB 1.433 39.983 38.460 0.151 0.000 1.264 88 Y HN 0.455 nan 8.280 nan 0.000 0.478 89 I N 2.963 123.783 120.570 0.417 0.000 2.534 89 I HA 0.573 4.743 4.170 -0.000 0.000 0.286 89 I C -0.875 175.531 176.117 0.481 0.000 1.094 89 I CA -1.115 60.409 61.300 0.373 0.000 1.055 89 I CB 1.839 40.139 38.000 0.500 0.000 1.225 89 I HN 0.952 nan 8.210 nan 0.000 0.435 90 A N 4.489 127.539 122.820 0.383 0.000 2.303 90 A HA 0.996 5.316 4.320 -0.000 0.000 0.317 90 A C 0.154 177.633 177.584 -0.176 0.000 1.149 90 A CA -0.072 52.066 52.037 0.167 0.000 0.822 90 A CB 1.346 20.443 19.000 0.162 0.000 1.131 90 A HN 0.971 nan 8.150 nan 0.000 0.493 91 G N -0.893 107.650 108.800 -0.428 0.000 2.317 91 G HA2 0.499 4.459 3.960 -0.000 0.000 0.293 91 G HA3 0.499 4.459 3.960 -0.000 0.000 0.293 91 G C -0.931 173.587 174.900 -0.637 0.000 1.287 91 G CA 0.250 44.695 45.100 -1.092 0.000 0.850 91 G HN 1.141 nan 8.290 nan 0.000 0.515 92 T N 0.400 114.637 114.554 -0.529 0.000 2.824 92 T HA 0.496 4.846 4.350 -0.000 0.000 0.282 92 T C 1.021 175.768 174.700 0.078 0.000 0.993 92 T CA -0.618 61.406 62.100 -0.128 0.000 0.967 92 T CB 0.989 69.808 68.868 -0.083 0.000 0.960 92 T HN 0.372 nan 8.240 nan 0.000 0.441 93 M N 3.335 122.973 119.600 0.062 0.000 2.568 93 M HA 0.124 4.604 4.480 -0.000 0.000 0.226 93 M C 1.384 177.758 176.300 0.123 0.000 1.148 93 M CA 0.408 55.762 55.300 0.089 0.000 1.007 93 M CB -0.468 32.072 32.600 -0.100 0.000 1.651 93 M HN 0.747 nan 8.290 nan 0.000 0.488 94 E N -0.164 120.097 120.200 0.102 0.000 2.435 94 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 94 E C 0.090 176.744 176.600 0.090 0.000 1.029 94 E CA 0.292 56.748 56.400 0.092 0.000 0.865 94 E CB -0.000 29.745 29.700 0.075 0.000 0.833 94 E HN 0.237 nan 8.360 nan 0.000 0.510 95 D N 0.778 121.249 120.400 0.118 0.000 2.427 95 D HA 0.090 4.730 4.640 -0.000 0.000 0.226 95 D C 0.832 177.224 176.300 0.154 0.000 1.076 95 D CA -0.422 53.655 54.000 0.129 0.000 0.849 95 D CB 1.045 41.926 40.800 0.135 0.000 1.052 95 D HN -0.195 nan 8.370 nan 0.000 0.515 96 M N 1.988 121.647 119.600 0.097 0.000 2.254 96 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 96 M C 2.043 178.380 176.300 0.062 0.000 1.066 96 M CA 0.974 56.314 55.300 0.066 0.000 1.123 96 M CB -1.255 31.368 32.600 0.038 0.000 1.388 96 M HN 0.556 nan 8.290 nan 0.000 0.425 97 T N -1.033 113.571 114.554 0.083 0.000 2.857 97 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 97 T C 1.793 176.557 174.700 0.107 0.000 1.048 97 T CA 0.711 62.857 62.100 0.076 0.000 1.139 97 T CB -0.570 68.339 68.868 0.069 0.000 0.874 97 T HN 0.312 nan 8.240 nan 0.000 0.455 98 F N 2.308 122.279 119.950 0.036 0.000 2.095 98 F HA 0.042 4.569 4.527 0.000 0.000 0.298 98 F C 2.604 178.455 175.800 0.085 0.000 1.104 98 F CA 1.426 59.456 58.000 0.050 0.000 1.232 98 F CB -0.748 38.266 39.000 0.023 0.000 0.987 98 F HN 0.292 nan 8.300 nan 0.000 0.475 99 A N 0.260 122.961 122.820 -0.198 0.000 1.873 99 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 99 A C 2.247 179.753 177.584 -0.129 0.000 1.193 99 A CA 2.143 54.042 52.037 -0.230 0.000 0.629 99 A CB -1.318 17.657 19.000 -0.041 0.000 0.826 99 A HN 0.640 nan 8.150 nan 0.000 0.447 100 E N -0.632 119.532 120.200 -0.059 0.000 2.051 100 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 100 E C 2.194 178.755 176.600 -0.065 0.000 0.991 100 E CA 1.507 57.884 56.400 -0.038 0.000 0.799 100 E CB -0.213 29.478 29.700 -0.014 0.000 0.748 100 E HN 0.746 nan 8.360 nan 0.000 0.449 101 Q N -0.504 119.256 119.800 -0.067 0.000 2.181 101 Q HA -0.179 4.161 4.340 -0.000 0.000 0.205 101 Q C 1.934 177.857 176.000 -0.128 0.000 0.980 101 Q CA 1.556 57.319 55.803 -0.066 0.000 0.862 101 Q CB -0.254 28.491 28.738 0.011 0.000 0.905 101 Q HN 0.364 nan 8.270 nan 0.000 0.429 102 F N 0.302 119.990 119.950 -0.436 0.000 2.161 102 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 102 F C 1.977 177.638 175.800 -0.232 0.000 1.089 102 F CA 1.429 59.150 58.000 -0.465 0.000 1.282 102 F CB -0.366 38.151 39.000 -0.804 0.000 1.010 102 F HN 0.001 nan 8.300 nan 0.000 0.485 103 V N 0.218 119.930 119.914 -0.336 0.000 2.453 103 V HA -0.003 4.117 4.120 -0.000 0.000 0.247 103 V C 2.322 178.223 176.094 -0.321 0.000 1.048 103 V CA 1.620 63.690 62.300 -0.384 0.000 1.049 103 V CB -1.363 30.380 31.823 -0.134 0.000 0.672 103 V HN 0.343 nan 8.190 nan 0.000 0.457 104 A N -0.049 122.641 122.820 -0.217 0.000 1.902 104 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 104 A C 2.167 179.638 177.584 -0.188 0.000 1.181 104 A CA 2.085 54.025 52.037 -0.162 0.000 0.623 104 A CB -0.608 18.328 19.000 -0.106 0.000 0.818 104 A HN 0.710 nan 8.150 nan 0.000 0.443 105 Q N -0.700 118.967 119.800 -0.222 0.000 2.123 105 Q HA 0.023 4.363 4.340 -0.000 0.000 0.199 105 Q C 2.377 178.212 176.000 -0.275 0.000 0.966 105 Q CA 1.177 56.854 55.803 -0.209 0.000 0.845 105 Q CB -0.361 28.279 28.738 -0.163 0.000 0.907 105 Q HN 0.667 nan 8.270 nan 0.000 0.439 106 A N 1.006 123.567 122.820 -0.432 0.000 1.933 106 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 106 A C 2.250 179.674 177.584 -0.267 0.000 1.175 106 A CA 1.583 53.354 52.037 -0.443 0.000 0.628 106 A CB -1.193 17.346 19.000 -0.769 0.000 0.814 106 A HN 0.469 nan 8.150 nan 0.000 0.444 107 G N -0.344 108.307 108.800 -0.249 0.000 2.459 107 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 107 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 107 G C 1.636 176.449 174.900 -0.146 0.000 1.183 107 G CA 1.374 46.374 45.100 -0.167 0.000 0.776 107 G HN 0.493 nan 8.290 nan 0.000 0.552 108 K N -0.255 120.053 120.400 -0.154 0.000 2.217 108 K HA 0.240 4.560 4.320 -0.000 0.000 0.202 108 K C 2.437 178.946 176.600 -0.150 0.000 1.051 108 K CA 0.196 56.403 56.287 -0.133 0.000 0.952 108 K CB -0.192 32.236 32.500 -0.119 0.000 0.736 108 K HN 0.318 nan 8.250 nan 0.000 0.453 109 L N -0.027 121.083 121.223 -0.188 0.000 1.973 109 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 109 L C 1.330 178.116 176.870 -0.140 0.000 1.073 109 L CA 0.948 55.644 54.840 -0.240 0.000 0.746 109 L CB -0.417 41.420 42.059 -0.371 0.000 0.891 109 L HN 0.146 nan 8.230 nan 0.000 0.433 110 M N -0.765 118.777 119.600 -0.098 0.000 1.782 110 M HA 0.135 4.615 4.480 -0.000 0.000 0.199 110 M C 1.035 177.236 176.300 -0.164 0.000 1.314 110 M CA 0.599 55.812 55.300 -0.145 0.000 0.877 110 M CB -0.290 32.245 32.600 -0.107 0.000 1.222 110 M HN 0.077 nan 8.290 nan 0.000 0.419 111 G N -0.523 108.160 108.800 -0.194 0.000 3.814 111 G HA2 0.516 4.476 3.960 -0.000 0.000 0.293 111 G HA3 0.516 4.476 3.960 -0.000 0.000 0.293 111 G C 0.274 175.116 174.900 -0.096 0.000 1.243 111 G CA 0.226 45.246 45.100 -0.134 0.000 1.053 111 G HN 1.116 nan 8.290 nan 0.000 0.562 112 G N -0.634 108.111 108.800 -0.093 0.000 2.318 112 G HA2 0.290 4.250 3.960 -0.000 0.000 0.367 112 G HA3 0.290 4.250 3.960 -0.000 0.000 0.367 112 G C -1.859 173.003 174.900 -0.063 0.000 1.260 112 G CA -0.422 44.635 45.100 -0.071 0.000 1.055 112 G HN 0.986 nan 8.290 nan 0.000 0.484 113 L N -0.190 121.008 121.223 -0.042 0.000 2.455 113 L HA 0.793 5.133 4.340 -0.000 0.000 0.264 113 L C -0.191 176.678 176.870 -0.001 0.000 0.968 113 L CA -0.442 54.384 54.840 -0.023 0.000 0.827 113 L CB 2.111 44.151 42.059 -0.033 0.000 1.317 113 L HN 0.630 nan 8.230 nan 0.000 0.407 114 D N 3.489 123.900 120.400 0.017 0.000 2.422 114 D HA 0.222 4.862 4.640 -0.000 0.000 0.218 114 D C -0.088 176.232 176.300 0.034 0.000 1.047 114 D CA 0.679 54.696 54.000 0.028 0.000 0.885 114 D CB 0.834 41.659 40.800 0.041 0.000 1.035 114 D HN 0.515 nan 8.370 nan 0.000 0.502 115 M N 0.976 120.597 119.600 0.034 0.000 2.365 115 M HA 0.330 4.810 4.480 -0.000 0.000 0.288 115 M C -2.413 173.905 176.300 0.029 0.000 1.152 115 M CA -0.794 54.526 55.300 0.033 0.000 0.948 115 M CB 2.555 35.178 32.600 0.038 0.000 1.729 115 M HN -0.143 nan 8.290 nan 0.000 0.487 116 L N 6.015 127.249 121.223 0.019 0.000 2.372 116 L HA 0.695 5.035 4.340 -0.000 0.000 0.274 116 L C -2.074 174.781 176.870 -0.025 0.000 0.988 116 L CA -0.149 54.700 54.840 0.015 0.000 0.833 116 L CB 1.678 43.751 42.059 0.025 0.000 1.236 116 L HN 0.772 nan 8.230 nan 0.000 0.410 117 I N 6.475 127.028 120.570 -0.027 0.000 2.354 117 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 117 I C -0.753 175.288 176.117 -0.126 0.000 1.007 117 I CA -0.450 60.807 61.300 -0.073 0.000 1.167 117 I CB 1.280 39.257 38.000 -0.038 0.000 1.320 117 I HN 0.503 nan 8.210 nan 0.000 0.458 118 L N 6.161 127.217 121.223 -0.278 0.000 2.264 118 L HA 0.416 4.756 4.340 -0.000 0.000 0.289 118 L C 0.455 177.066 176.870 -0.432 0.000 1.044 118 L CA -0.017 54.472 54.840 -0.585 0.000 0.807 118 L CB 0.963 42.307 42.059 -1.191 0.000 1.192 118 L HN 0.640 nan 8.230 nan 0.000 0.425 119 N N 0.370 118.939 118.700 -0.220 0.000 2.160 119 N HA -0.047 4.693 4.740 -0.000 0.000 0.242 119 N C 0.341 175.909 175.510 0.098 0.000 1.204 119 N CA -0.299 52.750 53.050 -0.002 0.000 0.813 119 N CB 0.308 38.796 38.487 0.002 0.000 1.384 119 N HN 0.742 nan 8.380 nan 0.000 0.476 120 H N 0.990 120.128 119.070 0.115 0.000 2.998 120 H HA 0.344 4.900 4.556 -0.000 0.000 0.353 120 H C 0.308 175.787 175.328 0.251 0.000 1.099 120 H CA 0.388 56.528 56.048 0.153 0.000 1.393 120 H CB 0.327 30.148 29.762 0.098 0.000 1.343 120 H HN 0.266 nan 8.280 nan 0.000 0.609 121 I N -1.437 119.274 120.570 0.236 0.000 2.827 121 I HA 0.366 4.536 4.170 -0.000 0.000 0.298 121 I C -0.226 176.013 176.117 0.204 0.000 1.235 121 I CA -1.328 60.082 61.300 0.184 0.000 1.021 121 I CB 2.288 40.406 38.000 0.196 0.000 1.259 121 I HN 0.709 nan 8.210 nan 0.000 0.427 122 T N 2.595 117.262 114.554 0.188 0.000 2.932 122 T HA 0.183 4.533 4.350 -0.000 0.000 0.312 122 T C 0.199 174.999 174.700 0.167 0.000 1.071 122 T CA 0.068 62.270 62.100 0.171 0.000 1.128 122 T CB -0.245 68.721 68.868 0.163 0.000 0.984 122 T HN 0.721 nan 8.240 nan 0.000 0.549 123 N N 2.484 121.265 118.700 0.135 0.000 2.458 123 N HA 0.369 5.109 4.740 -0.000 0.000 0.258 123 N C -0.119 175.470 175.510 0.131 0.000 1.219 123 N CA -0.003 53.107 53.050 0.099 0.000 0.902 123 N CB 0.872 39.393 38.487 0.056 0.000 1.076 123 N HN 0.641 nan 8.380 nan 0.000 0.455 124 T N -0.828 113.769 114.554 0.072 0.000 2.843 124 T HA 0.756 5.106 4.350 -0.000 0.000 0.302 124 T C -1.196 173.477 174.700 -0.045 0.000 1.232 124 T CA -0.584 61.553 62.100 0.063 0.000 1.009 124 T CB 0.746 69.707 68.868 0.155 0.000 1.254 124 T HN 0.613 nan 8.240 nan 0.000 0.504 125 S N 1.270 116.932 115.700 -0.063 0.000 2.752 125 S HA 0.705 5.175 4.470 -0.000 0.000 0.284 125 S C -1.509 173.056 174.600 -0.058 0.000 1.189 125 S CA -1.112 57.044 58.200 -0.073 0.000 0.835 125 S CB 0.687 63.848 63.200 -0.065 0.000 1.192 125 S HN 0.801 nan 8.310 nan 0.000 0.506 126 L N 1.790 122.984 121.223 -0.048 0.000 2.264 126 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 126 L C -0.915 175.948 176.870 -0.013 0.000 1.044 126 L CA -0.523 54.301 54.840 -0.026 0.000 0.807 126 L CB 0.212 42.257 42.059 -0.024 0.000 1.192 126 L HN 0.678 nan 8.230 nan 0.000 0.425 127 N N 2.198 120.896 118.700 -0.002 0.000 2.484 127 N HA 0.475 5.215 4.740 -0.000 0.000 0.269 127 N C -0.897 174.593 175.510 -0.034 0.000 1.237 127 N CA -0.866 52.178 53.050 -0.009 0.000 0.838 127 N CB 1.740 40.220 38.487 -0.012 0.000 1.593 127 N HN 0.343 nan 8.380 nan 0.000 0.485 128 L N 0.785 121.955 121.223 -0.089 0.000 2.503 128 L HA 0.125 4.465 4.340 -0.000 0.000 0.287 128 L C -0.051 176.609 176.870 -0.350 0.000 1.252 128 L CA 0.456 55.188 54.840 -0.181 0.000 0.835 128 L CB 0.004 41.943 42.059 -0.201 0.000 1.099 128 L HN 0.600 nan 8.230 nan 0.000 0.516 129 F N 0.613 120.349 119.950 -0.356 0.000 2.410 129 F HA 0.283 4.810 4.527 0.000 0.000 0.349 129 F C 0.689 176.304 175.800 -0.309 0.000 1.117 129 F CA -0.199 57.639 58.000 -0.270 0.000 1.104 129 F CB 0.776 39.723 39.000 -0.089 0.000 1.122 129 F HN 0.437 nan 8.300 nan 0.000 0.483 130 H N 2.000 120.630 119.070 -0.732 0.000 2.348 130 H HA 0.156 4.712 4.556 0.000 0.000 0.306 130 H C 0.360 175.138 175.328 -0.917 0.000 1.034 130 H CA 0.819 56.517 56.048 -0.583 0.000 1.395 130 H CB 0.487 30.081 29.762 -0.280 0.000 1.495 130 H HN 0.659 nan 8.280 nan 0.000 0.616 131 D N -0.911 119.001 120.400 -0.814 0.000 2.738 131 D HA -0.077 4.563 4.640 -0.000 0.000 0.345 131 D C -0.599 175.554 176.300 -0.245 0.000 1.465 131 D CA -0.053 53.670 54.000 -0.462 0.000 0.935 131 D CB -0.702 39.998 40.800 -0.168 0.000 1.543 131 D HN 0.113 nan 8.370 nan 0.000 0.399 132 D N 1.640 121.877 120.400 -0.272 0.000 2.383 132 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 132 D C 0.790 177.225 176.300 0.224 0.000 1.263 132 D CA -0.289 53.742 54.000 0.051 0.000 0.936 132 D CB 0.682 41.547 40.800 0.109 0.000 1.053 132 D HN 0.242 nan 8.370 nan 0.000 0.507 133 I N 3.480 124.150 120.570 0.165 0.000 3.708 133 I HA 0.034 4.204 4.170 -0.000 0.000 0.302 133 I C 1.343 177.497 176.117 0.063 0.000 1.255 133 I CA 0.684 62.062 61.300 0.129 0.000 1.362 133 I CB 0.007 38.024 38.000 0.028 0.000 1.100 133 I HN 0.359 nan 8.210 nan 0.000 0.434 134 H N -1.363 117.781 119.070 0.122 0.000 2.389 134 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 134 H C 1.843 177.260 175.328 0.147 0.000 1.081 134 H CA 2.150 58.264 56.048 0.110 0.000 1.345 134 H CB -0.118 29.699 29.762 0.091 0.000 1.393 134 H HN 0.444 nan 8.280 nan 0.000 0.520 135 H N -0.115 119.076 119.070 0.200 0.000 2.436 135 H HA -0.015 4.541 4.556 -0.000 0.000 0.294 135 H C 1.963 177.373 175.328 0.138 0.000 1.048 135 H CA 0.985 57.124 56.048 0.153 0.000 1.353 135 H CB -0.116 29.731 29.762 0.142 0.000 1.414 135 H HN 0.108 nan 8.280 nan 0.000 0.536 136 V N 0.820 120.773 119.914 0.065 0.000 2.307 136 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 136 V C 2.651 178.717 176.094 -0.046 0.000 1.045 136 V CA 2.115 64.393 62.300 -0.038 0.000 1.024 136 V CB -0.577 31.266 31.823 0.034 0.000 0.651 136 V HN 0.407 nan 8.190 nan 0.000 0.449 137 R N 0.516 121.024 120.500 0.012 0.000 2.091 137 R HA -0.255 4.085 4.340 -0.000 0.000 0.238 137 R C 2.321 178.639 176.300 0.031 0.000 1.136 137 R CA 2.212 58.323 56.100 0.019 0.000 0.959 137 R CB -0.205 30.113 30.300 0.030 0.000 0.856 137 R HN 0.424 nan 8.270 nan 0.000 0.437 138 K N -0.215 120.214 120.400 0.047 0.000 2.155 138 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 138 K C 1.938 178.554 176.600 0.026 0.000 1.052 138 K CA 1.586 57.914 56.287 0.069 0.000 0.948 138 K CB 0.056 32.635 32.500 0.130 0.000 0.728 138 K HN 0.049 nan 8.250 nan 0.000 0.448 139 S N 0.170 115.826 115.700 -0.073 0.000 2.368 139 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 139 S C 1.724 176.306 174.600 -0.030 0.000 1.029 139 S CA 1.169 59.315 58.200 -0.091 0.000 0.988 139 S CB -0.130 62.931 63.200 -0.232 0.000 0.838 139 S HN 0.260 nan 8.310 nan 0.000 0.462 140 M N 1.057 120.645 119.600 -0.020 0.000 2.108 140 M HA -0.074 4.406 4.480 -0.000 0.000 0.261 140 M C 2.140 178.510 176.300 0.116 0.000 1.066 140 M CA 1.466 56.796 55.300 0.050 0.000 1.107 140 M CB -1.338 31.283 32.600 0.035 0.000 1.356 140 M HN 0.242 nan 8.290 nan 0.000 0.406 141 E N -0.092 120.153 120.200 0.075 0.000 2.047 141 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 141 E C 2.089 178.739 176.600 0.084 0.000 0.987 141 E CA 1.190 57.632 56.400 0.070 0.000 0.799 141 E CB 0.133 29.873 29.700 0.067 0.000 0.752 141 E HN 0.246 nan 8.360 nan 0.000 0.449 142 V N 1.336 121.311 119.914 0.102 0.000 2.446 142 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 142 V C 1.398 177.568 176.094 0.126 0.000 1.039 142 V CA 1.554 63.959 62.300 0.174 0.000 1.045 142 V CB -0.425 31.508 31.823 0.183 0.000 0.681 142 V HN 0.261 nan 8.190 nan 0.000 0.459 143 N N -0.849 117.829 118.700 -0.036 0.000 2.463 143 N HA 0.012 4.752 4.740 -0.000 0.000 0.181 143 N C 1.200 176.343 175.510 -0.610 0.000 1.078 143 N CA 0.831 53.676 53.050 -0.342 0.000 0.902 143 N CB 0.120 38.454 38.487 -0.255 0.000 0.970 143 N HN 0.554 nan 8.380 nan 0.000 0.451 144 F N 0.317 120.047 119.950 -0.366 0.000 2.282 144 F HA 0.348 4.875 4.527 -0.000 0.000 0.255 144 F C 1.765 177.518 175.800 -0.079 0.000 0.959 144 F CA -0.168 57.678 58.000 -0.257 0.000 1.170 144 F CB -0.636 38.261 39.000 -0.172 0.000 1.376 144 F HN -0.225 nan 8.300 nan 0.000 0.709 145 L N 0.982 121.899 121.223 -0.509 0.000 1.971 145 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 145 L C 2.816 179.557 176.870 -0.215 0.000 1.072 145 L CA 2.252 56.777 54.840 -0.525 0.000 0.758 145 L CB -0.873 41.066 42.059 -0.200 0.000 0.889 145 L HN 0.498 nan 8.230 nan 0.000 0.433 146 S N -1.027 114.686 115.700 0.021 0.000 2.380 146 S HA -0.308 4.162 4.470 -0.000 0.000 0.229 146 S C 1.934 176.693 174.600 0.265 0.000 1.043 146 S CA 1.575 59.881 58.200 0.177 0.000 1.038 146 S CB -1.195 62.214 63.200 0.348 0.000 0.872 146 S HN 0.472 nan 8.310 nan 0.000 0.456 147 Y N 1.672 121.982 120.300 0.017 0.000 2.114 147 Y HA -0.163 4.387 4.550 -0.000 0.000 0.282 147 Y C 2.848 178.818 175.900 0.117 0.000 1.165 147 Y CA 1.012 59.165 58.100 0.088 0.000 1.148 147 Y CB -0.510 38.027 38.460 0.128 0.000 0.972 147 Y HN 0.187 nan 8.280 nan 0.000 0.504 148 V N -1.036 118.877 119.914 -0.001 0.000 2.343 148 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 148 V C 2.112 178.186 176.094 -0.034 0.000 1.051 148 V CA 1.504 63.709 62.300 -0.158 0.000 1.036 148 V CB -0.871 30.566 31.823 -0.643 0.000 0.654 148 V HN 0.245 nan 8.190 nan 0.000 0.451 149 V N -0.406 119.486 119.914 -0.037 0.000 2.307 149 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 149 V C 2.405 178.523 176.094 0.040 0.000 1.045 149 V CA 1.431 63.727 62.300 -0.007 0.000 1.024 149 V CB -0.562 31.256 31.823 -0.009 0.000 0.651 149 V HN 0.364 nan 8.190 nan 0.000 0.449 150 L N 0.047 121.314 121.223 0.074 0.000 2.083 150 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 150 L C 2.542 179.474 176.870 0.103 0.000 1.083 150 L CA 2.166 57.057 54.840 0.086 0.000 0.752 150 L CB -1.897 40.219 42.059 0.095 0.000 0.899 150 L HN 0.369 nan 8.230 nan 0.000 0.433 151 T N -0.944 113.703 114.554 0.155 0.000 2.812 151 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 151 T C 2.141 176.937 174.700 0.160 0.000 1.042 151 T CA 1.134 63.360 62.100 0.210 0.000 1.140 151 T CB -0.150 68.956 68.868 0.396 0.000 0.870 151 T HN 0.068 nan 8.240 nan 0.000 0.445 152 V N 1.890 121.877 119.914 0.123 0.000 2.287 152 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 152 V C 2.873 179.002 176.094 0.057 0.000 1.053 152 V CA 1.856 64.210 62.300 0.090 0.000 1.027 152 V CB -1.136 30.721 31.823 0.057 0.000 0.646 152 V HN 0.534 nan 8.190 nan 0.000 0.447 153 A N -0.506 122.338 122.820 0.041 0.000 2.015 153 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 153 A C 2.180 179.768 177.584 0.007 0.000 1.163 153 A CA 1.634 53.678 52.037 0.013 0.000 0.646 153 A CB -0.431 18.567 19.000 -0.003 0.000 0.806 153 A HN 0.590 nan 8.150 nan 0.000 0.448 154 A N -1.403 121.435 122.820 0.030 0.000 2.238 154 A HA 0.379 4.699 4.320 -0.000 0.000 0.210 154 A C 1.762 179.362 177.584 0.027 0.000 1.179 154 A CA 0.572 52.620 52.037 0.018 0.000 0.827 154 A CB -0.278 18.744 19.000 0.036 0.000 0.856 154 A HN 0.402 nan 8.150 nan 0.000 0.488 155 L N 0.403 121.651 121.223 0.041 0.000 2.072 155 L HA 0.066 4.406 4.340 -0.000 0.000 0.205 155 L C -0.856 176.012 176.870 -0.002 0.000 1.079 155 L CA 1.851 56.713 54.840 0.037 0.000 0.752 155 L CB -0.962 41.129 42.059 0.053 0.000 0.906 155 L HN 0.108 nan 8.230 nan 0.000 0.436 156 P HA -0.207 nan 4.420 nan 0.000 0.215 156 P C 1.968 179.254 177.300 -0.025 0.000 1.157 156 P CA 1.878 64.963 63.100 -0.024 0.000 0.874 156 P CB -0.068 31.617 31.700 -0.024 0.000 0.790 157 M N -2.169 117.417 119.600 -0.023 0.000 2.374 157 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 157 M C 1.847 178.138 176.300 -0.015 0.000 1.067 157 M CA 1.339 56.624 55.300 -0.025 0.000 1.103 157 M CB -0.507 32.073 32.600 -0.034 0.000 1.402 157 M HN -0.055 nan 8.290 nan 0.000 0.444 158 L N -0.568 120.652 121.223 -0.005 0.000 2.162 158 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 158 L C 2.232 179.100 176.870 -0.005 0.000 1.086 158 L CA 0.939 55.784 54.840 0.008 0.000 0.778 158 L CB -0.379 41.700 42.059 0.034 0.000 0.928 158 L HN 0.162 nan 8.230 nan 0.000 0.446 159 K N 0.250 120.635 120.400 -0.024 0.000 2.209 159 K HA -0.229 4.091 4.320 -0.000 0.000 0.204 159 K C 2.016 178.598 176.600 -0.031 0.000 1.048 159 K CA 1.381 57.642 56.287 -0.044 0.000 0.940 159 K CB -0.084 32.374 32.500 -0.070 0.000 0.729 159 K HN 0.455 nan 8.250 nan 0.000 0.451 160 Q N 0.380 120.165 119.800 -0.024 0.000 2.432 160 Q HA -0.031 4.309 4.340 -0.000 0.000 0.205 160 Q C 1.033 177.025 176.000 -0.013 0.000 0.945 160 Q CA 1.320 57.111 55.803 -0.020 0.000 0.924 160 Q CB 0.291 29.016 28.738 -0.022 0.000 1.016 160 Q HN 0.151 nan 8.270 nan 0.000 0.503 161 S N -0.227 115.469 115.700 -0.007 0.000 2.578 161 S HA 0.163 4.633 4.470 -0.000 0.000 0.231 161 S C -0.102 174.503 174.600 0.008 0.000 0.994 161 S CA -0.408 57.793 58.200 0.001 0.000 0.956 161 S CB -0.040 63.163 63.200 0.005 0.000 0.870 161 S HN 0.375 nan 8.310 nan 0.000 0.494 162 N N 2.154 120.857 118.700 0.004 0.000 2.669 162 N HA -0.119 4.621 4.740 -0.000 0.000 0.266 162 N C 0.441 175.966 175.510 0.026 0.000 1.024 162 N CA 0.995 54.053 53.050 0.012 0.000 0.766 162 N CB -1.408 37.087 38.487 0.013 0.000 0.898 162 N HN 0.715 nan 8.380 nan 0.000 0.548 163 G N -0.863 107.954 108.800 0.029 0.000 2.630 163 G HA2 0.653 4.613 3.960 -0.000 0.000 0.223 163 G HA3 0.653 4.613 3.960 -0.000 0.000 0.223 163 G C -0.468 174.465 174.900 0.055 0.000 1.434 163 G CA -0.177 44.947 45.100 0.039 0.000 1.057 163 G HN 0.238 nan 8.290 nan 0.000 0.570 164 S N -0.874 114.858 115.700 0.053 0.000 2.546 164 S HA 0.493 4.963 4.470 -0.000 0.000 0.272 164 S C -0.805 173.819 174.600 0.041 0.000 1.140 164 S CA -0.385 57.846 58.200 0.051 0.000 0.920 164 S CB 1.485 64.706 63.200 0.035 0.000 1.083 164 S HN 0.458 nan 8.310 nan 0.000 0.476 165 I N 2.437 123.029 120.570 0.037 0.000 2.354 165 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 165 I C -0.845 175.231 176.117 -0.069 0.000 0.989 165 I CA -0.976 60.320 61.300 -0.007 0.000 1.188 165 I CB 1.606 39.620 38.000 0.024 0.000 1.342 165 I HN 0.227 nan 8.210 nan 0.000 0.457 166 V N 6.845 126.700 119.914 -0.099 0.000 2.357 166 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 166 V C -0.146 175.838 176.094 -0.184 0.000 1.018 166 V CA -0.737 61.488 62.300 -0.124 0.000 0.841 166 V CB 2.145 33.913 31.823 -0.090 0.000 0.991 166 V HN 0.546 nan 8.190 nan 0.000 0.437 167 V N 6.972 126.759 119.914 -0.210 0.000 2.378 167 V HA 0.579 4.699 4.120 -0.000 0.000 0.288 167 V C -0.350 175.692 176.094 -0.087 0.000 1.016 167 V CA -0.255 61.928 62.300 -0.195 0.000 0.840 167 V CB 1.907 33.489 31.823 -0.402 0.000 0.994 167 V HN 0.616 nan 8.190 nan 0.000 0.431 168 V N 6.914 126.829 119.914 0.002 0.000 2.406 168 V HA 0.537 4.657 4.120 -0.000 0.000 0.272 168 V C 0.533 176.630 176.094 0.004 0.000 1.043 168 V CA 0.540 62.837 62.300 -0.006 0.000 0.915 168 V CB 0.830 32.662 31.823 0.016 0.000 0.988 168 V HN 1.028 nan 8.190 nan 0.000 0.466 169 S N 3.650 119.323 115.700 -0.045 0.000 2.993 169 S HA 0.894 5.364 4.470 -0.000 0.000 0.281 169 S C -0.254 174.320 174.600 -0.043 0.000 1.033 169 S CA -0.010 58.144 58.200 -0.078 0.000 0.950 169 S CB 1.963 65.096 63.200 -0.112 0.000 1.349 169 S HN 0.872 nan 8.310 nan 0.000 0.652 170 S N -0.467 115.198 115.700 -0.058 0.000 2.615 170 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 170 S C 0.765 175.365 174.600 -0.001 0.000 1.161 170 S CA -0.834 57.370 58.200 0.006 0.000 0.817 170 S CB 0.472 63.727 63.200 0.092 0.000 1.131 170 S HN 0.583 nan 8.310 nan 0.000 0.467 171 L N 0.765 122.005 121.223 0.028 0.000 2.021 171 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 171 L C 2.649 179.568 176.870 0.082 0.000 1.074 171 L CA 2.097 56.982 54.840 0.076 0.000 0.760 171 L CB -0.799 41.322 42.059 0.104 0.000 0.889 171 L HN 0.958 nan 8.230 nan 0.000 0.433 172 A N -0.126 122.642 122.820 -0.086 0.000 2.248 172 A HA 0.038 4.358 4.320 -0.000 0.000 0.210 172 A C 1.890 179.644 177.584 0.283 0.000 1.174 172 A CA 1.148 53.210 52.037 0.042 0.000 0.750 172 A CB -0.780 18.162 19.000 -0.096 0.000 0.780 172 A HN 0.482 nan 8.150 nan 0.000 0.478 173 G N -1.703 107.143 108.800 0.077 0.000 3.434 173 G HA2 0.323 4.283 3.960 -0.000 0.000 0.258 173 G HA3 0.323 4.283 3.960 -0.000 0.000 0.258 173 G C 0.925 175.434 174.900 -0.653 0.000 1.128 173 G CA -0.043 44.985 45.100 -0.120 0.000 0.792 173 G HN 0.239 nan 8.290 nan 0.000 0.539 174 K N -0.820 119.361 120.400 -0.365 0.000 2.620 174 K HA 0.288 4.608 4.320 -0.000 0.000 0.208 174 K C -0.127 176.477 176.600 0.007 0.000 1.582 174 K CA 0.175 56.262 56.287 -0.334 0.000 1.083 174 K CB 1.565 34.036 32.500 -0.048 0.000 1.420 174 K HN 0.127 nan 8.250 nan 0.000 0.582 175 V N 0.775 120.890 119.914 0.334 0.000 3.130 175 V HA 0.659 4.779 4.120 -0.000 0.000 0.310 175 V C -1.170 175.263 176.094 0.565 0.000 1.158 175 V CA -1.339 61.204 62.300 0.406 0.000 1.029 175 V CB 2.104 34.121 31.823 0.324 0.000 1.057 175 V HN 0.188 nan 8.190 nan 0.000 0.436 176 A N 2.132 125.146 122.820 0.325 0.000 2.309 176 A HA 0.825 5.145 4.320 -0.000 0.000 0.298 176 A C -1.563 176.147 177.584 0.210 0.000 1.165 176 A CA -0.062 52.107 52.037 0.219 0.000 0.821 176 A CB 0.293 19.317 19.000 0.039 0.000 1.102 176 A HN 0.665 nan 8.150 nan 0.000 0.500 177 Y N 1.781 122.117 120.300 0.059 0.000 2.492 177 Y HA 0.525 5.075 4.550 -0.000 0.000 0.346 177 Y C -2.115 173.804 175.900 0.032 0.000 0.997 177 Y CA -2.270 55.864 58.100 0.056 0.000 1.025 177 Y CB 1.934 40.445 38.460 0.084 0.000 1.263 177 Y HN 0.559 nan 8.280 nan 0.000 0.454 178 P HA 0.358 nan 4.420 nan 0.000 0.277 178 P C -0.194 177.171 177.300 0.108 0.000 1.240 178 P CA -0.250 62.908 63.100 0.096 0.000 0.798 178 P CB 1.379 33.112 31.700 0.055 0.000 0.979 179 M N -1.055 118.590 119.600 0.075 0.000 3.007 179 M HA -0.188 4.292 4.480 -0.000 0.000 0.210 179 M C 0.394 176.738 176.300 0.073 0.000 0.585 179 M CA 1.312 56.648 55.300 0.060 0.000 0.804 179 M CB -2.033 30.594 32.600 0.046 0.000 2.870 179 M HN 0.238 nan 8.290 nan 0.000 0.297 180 V N -3.546 116.428 119.914 0.101 0.000 2.925 180 V HA 0.774 4.894 4.120 -0.000 0.000 0.361 180 V C 1.444 177.626 176.094 0.146 0.000 1.361 180 V CA 0.201 62.580 62.300 0.132 0.000 1.184 180 V CB -0.031 31.866 31.823 0.124 0.000 1.245 180 V HN 0.389 nan 8.190 nan 0.000 0.575 181 A N 1.963 124.822 122.820 0.064 0.000 1.863 181 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 181 A C 2.522 180.066 177.584 -0.067 0.000 1.233 181 A CA 3.499 55.508 52.037 -0.048 0.000 0.655 181 A CB -1.195 17.724 19.000 -0.134 0.000 0.839 181 A HN 1.352 nan 8.150 nan 0.000 0.454 182 A N -1.702 121.103 122.820 -0.025 0.000 1.849 182 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 182 A C 2.126 179.688 177.584 -0.038 0.000 1.202 182 A CA 2.200 54.188 52.037 -0.080 0.000 0.629 182 A CB -1.284 17.628 19.000 -0.146 0.000 0.834 182 A HN 0.954 nan 8.150 nan 0.000 0.447 183 Y N 1.103 121.353 120.300 -0.083 0.000 1.997 183 Y HA -0.339 4.211 4.550 -0.000 0.000 0.265 183 Y C 2.999 178.875 175.900 -0.041 0.000 1.193 183 Y CA 2.421 60.491 58.100 -0.051 0.000 1.106 183 Y CB -0.912 37.546 38.460 -0.004 0.000 0.940 183 Y HN 0.353 nan 8.280 nan 0.000 0.494 184 S N -0.128 115.582 115.700 0.017 0.000 2.383 184 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 184 S C 2.190 176.730 174.600 -0.100 0.000 1.030 184 S CA 1.587 59.767 58.200 -0.033 0.000 1.002 184 S CB -0.898 62.307 63.200 0.007 0.000 0.829 184 S HN 0.649 nan 8.310 nan 0.000 0.467 185 A N 1.118 123.835 122.820 -0.173 0.000 1.930 185 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 185 A C 2.452 179.930 177.584 -0.176 0.000 1.175 185 A CA 1.962 53.874 52.037 -0.208 0.000 0.627 185 A CB -1.062 17.805 19.000 -0.220 0.000 0.815 185 A HN 0.851 nan 8.150 nan 0.000 0.443 186 S N -0.608 114.980 115.700 -0.186 0.000 2.428 186 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 186 S C 1.769 176.241 174.600 -0.213 0.000 1.014 186 S CA 1.023 59.099 58.200 -0.207 0.000 0.957 186 S CB -0.100 63.002 63.200 -0.164 0.000 0.784 186 S HN 0.458 nan 8.310 nan 0.000 0.499 187 K N 0.467 120.742 120.400 -0.208 0.000 2.137 187 K HA 0.189 4.509 4.320 -0.000 0.000 0.202 187 K C 1.626 178.209 176.600 -0.029 0.000 1.052 187 K CA 0.558 56.735 56.287 -0.184 0.000 0.961 187 K CB -0.552 31.759 32.500 -0.315 0.000 0.741 187 K HN 0.395 nan 8.250 nan 0.000 0.452 188 F N 1.907 121.745 119.950 -0.186 0.000 2.069 188 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 188 F C 2.574 178.284 175.800 -0.150 0.000 1.113 188 F CA 1.160 59.084 58.000 -0.127 0.000 1.214 188 F CB -1.172 37.762 39.000 -0.111 0.000 0.978 188 F HN 0.022 nan 8.300 nan 0.000 0.474 189 A N 0.374 123.151 122.820 -0.071 0.000 1.903 189 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 189 A C 2.349 179.848 177.584 -0.141 0.000 1.191 189 A CA 2.009 53.835 52.037 -0.352 0.000 0.638 189 A CB -1.303 17.130 19.000 -0.946 0.000 0.823 189 A HN 0.419 nan 8.150 nan 0.000 0.451 190 L N -0.774 120.462 121.223 0.021 0.000 2.042 190 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 190 L C 2.518 179.601 176.870 0.355 0.000 1.076 190 L CA 1.826 56.876 54.840 0.350 0.000 0.749 190 L CB -0.608 41.555 42.059 0.172 0.000 0.893 190 L HN 0.481 nan 8.230 nan 0.000 0.432 191 D N -0.034 120.434 120.400 0.113 0.000 2.097 191 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 191 D C 2.072 178.425 176.300 0.089 0.000 0.984 191 D CA 1.493 55.528 54.000 0.058 0.000 0.826 191 D CB -0.212 40.530 40.800 -0.096 0.000 0.973 191 D HN 0.192 nan 8.370 nan 0.000 0.460 192 G N -0.157 108.684 108.800 0.067 0.000 2.514 192 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.217 192 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.217 192 G C 1.691 176.641 174.900 0.082 0.000 1.198 192 G CA 0.992 46.128 45.100 0.060 0.000 0.780 192 G HN 0.410 nan 8.290 nan 0.000 0.565 193 F N 0.368 120.332 119.950 0.024 0.000 2.113 193 F HA 0.084 4.611 4.527 0.000 0.000 0.297 193 F C 2.323 178.016 175.800 -0.178 0.000 1.103 193 F CA 1.436 59.404 58.000 -0.054 0.000 1.248 193 F CB -0.102 38.919 39.000 0.034 0.000 0.999 193 F HN 0.102 nan 8.300 nan 0.000 0.475 194 F N 0.085 119.996 119.950 -0.065 0.000 2.234 194 F HA -0.066 4.461 4.527 -0.000 0.000 0.296 194 F C 2.636 178.299 175.800 -0.229 0.000 1.089 194 F CA 1.333 59.214 58.000 -0.197 0.000 1.343 194 F CB -1.054 37.960 39.000 0.024 0.000 1.040 194 F HN -0.166 nan 8.300 nan 0.000 0.498 195 S N -0.932 114.791 115.700 0.039 0.000 2.469 195 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 195 S C 2.204 176.748 174.600 -0.093 0.000 0.998 195 S CA 1.211 59.401 58.200 -0.018 0.000 0.957 195 S CB -0.370 62.835 63.200 0.008 0.000 0.764 195 S HN 0.413 nan 8.310 nan 0.000 0.514 196 S N 0.899 116.486 115.700 -0.189 0.000 2.452 196 S HA 0.080 4.550 4.470 -0.000 0.000 0.225 196 S C 1.771 176.185 174.600 -0.311 0.000 1.057 196 S CA 0.010 58.082 58.200 -0.214 0.000 0.949 196 S CB -0.251 62.823 63.200 -0.209 0.000 0.836 196 S HN 0.248 nan 8.310 nan 0.000 0.518 197 I N 3.247 123.489 120.570 -0.547 0.000 2.185 197 I HA -0.184 3.986 4.170 -0.000 0.000 0.246 197 I C 2.677 178.409 176.117 -0.641 0.000 1.088 197 I CA 1.646 62.551 61.300 -0.660 0.000 1.347 197 I CB -1.256 36.181 38.000 -0.937 0.000 1.041 197 I HN 0.493 nan 8.210 nan 0.000 0.415 198 R N 0.956 121.195 120.500 -0.435 0.000 2.115 198 R HA -0.161 4.179 4.340 -0.000 0.000 0.230 198 R C 2.192 178.436 176.300 -0.093 0.000 1.111 198 R CA 1.261 57.201 56.100 -0.268 0.000 0.976 198 R CB -0.022 30.205 30.300 -0.123 0.000 0.870 198 R HN 0.306 nan 8.270 nan 0.000 0.445 199 K N 0.353 120.702 120.400 -0.086 0.000 2.062 199 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 199 K C 2.006 178.601 176.600 -0.008 0.000 1.051 199 K CA 1.587 57.853 56.287 -0.034 0.000 0.941 199 K CB 0.019 32.495 32.500 -0.039 0.000 0.719 199 K HN 0.302 nan 8.250 nan 0.000 0.440 200 E N -0.184 120.002 120.200 -0.024 0.000 2.058 200 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 200 E C 1.871 178.583 176.600 0.186 0.000 0.997 200 E CA 1.225 57.657 56.400 0.053 0.000 0.801 200 E CB -0.078 29.650 29.700 0.047 0.000 0.746 200 E HN 0.267 nan 8.360 nan 0.000 0.450 201 Y N 0.692 120.973 120.300 -0.032 0.000 2.165 201 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 201 Y C 2.761 178.654 175.900 -0.012 0.000 1.155 201 Y CA 0.877 58.968 58.100 -0.015 0.000 1.164 201 Y CB -1.028 37.431 38.460 -0.002 0.000 0.978 201 Y HN -0.001 nan 8.280 nan 0.000 0.513 202 S N -0.315 115.481 115.700 0.160 0.000 2.365 202 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 202 S C 2.071 176.698 174.600 0.044 0.000 1.039 202 S CA 1.761 60.010 58.200 0.083 0.000 1.033 202 S CB -0.694 62.534 63.200 0.047 0.000 0.887 202 S HN 0.333 nan 8.310 nan 0.000 0.447 203 V N -1.048 118.887 119.914 0.035 0.000 3.649 203 V HA 0.343 4.463 4.120 -0.000 0.000 0.275 203 V C 1.210 177.311 176.094 0.012 0.000 1.281 203 V CA 1.134 63.441 62.300 0.012 0.000 1.143 203 V CB 0.198 32.020 31.823 -0.002 0.000 0.892 203 V HN 0.333 nan 8.190 nan 0.000 0.441 204 S N 0.622 116.336 115.700 0.022 0.000 2.557 204 S HA 0.334 4.804 4.470 -0.000 0.000 0.223 204 S C 0.785 175.370 174.600 -0.026 0.000 0.969 204 S CA -0.289 57.910 58.200 -0.002 0.000 0.927 204 S CB -0.094 63.107 63.200 0.002 0.000 0.806 204 S HN 0.650 nan 8.310 nan 0.000 0.489 205 R N -0.133 120.360 120.500 -0.012 0.000 3.875 205 R HA -0.124 4.216 4.340 -0.000 0.000 0.321 205 R C -0.671 175.601 176.300 -0.047 0.000 1.196 205 R CA 0.297 56.386 56.100 -0.020 0.000 0.868 205 R CB -2.807 27.480 30.300 -0.023 0.000 1.333 205 R HN 0.291 nan 8.270 nan 0.000 0.522 206 V N 2.893 122.761 119.914 -0.077 0.000 2.370 206 V HA 0.055 4.175 4.120 -0.000 0.000 0.257 206 V C 1.103 177.141 176.094 -0.092 0.000 1.064 206 V CA -0.042 62.146 62.300 -0.187 0.000 0.975 206 V CB 0.992 32.516 31.823 -0.498 0.000 1.067 206 V HN 0.159 nan 8.190 nan 0.000 0.485 207 N N 3.529 122.194 118.700 -0.059 0.000 2.410 207 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 207 N C -0.144 175.383 175.510 0.028 0.000 1.172 207 N CA 0.102 53.153 53.050 0.002 0.000 0.849 207 N CB 0.616 39.103 38.487 0.000 0.000 1.116 207 N HN 0.448 nan 8.380 nan 0.000 0.485 208 V N 1.112 121.054 119.914 0.047 0.000 2.385 208 V HA 0.156 4.276 4.120 -0.000 0.000 0.269 208 V C 0.917 177.130 176.094 0.198 0.000 1.043 208 V CA -0.900 61.471 62.300 0.119 0.000 0.906 208 V CB 0.909 32.813 31.823 0.136 0.000 0.995 208 V HN 0.281 nan 8.190 nan 0.000 0.467 209 S N 6.372 122.147 115.700 0.125 0.000 2.589 209 S HA 0.619 5.089 4.470 -0.000 0.000 0.265 209 S C -0.481 174.176 174.600 0.096 0.000 1.342 209 S CA -0.333 57.928 58.200 0.101 0.000 1.005 209 S CB 0.613 63.851 63.200 0.063 0.000 0.909 209 S HN 0.540 nan 8.310 nan 0.000 0.555 210 I N 1.267 121.868 120.570 0.053 0.000 2.599 210 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 210 I C -0.936 175.168 176.117 -0.022 0.000 1.168 210 I CA -0.396 60.912 61.300 0.014 0.000 1.060 210 I CB 2.306 40.314 38.000 0.014 0.000 1.249 210 I HN 0.616 nan 8.210 nan 0.000 0.442 211 T N 6.482 121.003 114.554 -0.056 0.000 2.770 211 T HA 0.454 4.804 4.350 -0.000 0.000 0.283 211 T C -0.530 174.098 174.700 -0.120 0.000 0.988 211 T CA -0.377 61.677 62.100 -0.078 0.000 0.957 211 T CB 1.585 70.409 68.868 -0.073 0.000 0.930 211 T HN 0.228 nan 8.240 nan 0.000 0.443 212 L N 4.392 125.538 121.223 -0.128 0.000 2.257 212 L HA 0.469 4.809 4.340 -0.000 0.000 0.290 212 L C -0.562 176.186 176.870 -0.203 0.000 1.044 212 L CA -0.488 54.259 54.840 -0.155 0.000 0.810 212 L CB -0.058 41.921 42.059 -0.133 0.000 1.193 212 L HN 0.742 nan 8.230 nan 0.000 0.425 213 C N 5.002 124.200 119.300 -0.171 0.000 2.325 213 C HA 0.502 4.962 4.460 -0.000 0.000 0.347 213 C C 0.201 175.095 174.990 -0.160 0.000 1.263 213 C CA -1.002 57.914 59.018 -0.169 0.000 1.806 213 C CB 0.139 27.812 27.740 -0.112 0.000 2.405 213 C HN 0.548 nan 8.230 nan 0.000 0.537 214 V N 5.959 125.744 119.914 -0.215 0.000 2.328 214 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 214 V C -0.246 175.868 176.094 0.034 0.000 1.021 214 V CA -0.285 61.947 62.300 -0.113 0.000 0.838 214 V CB 0.711 32.437 31.823 -0.162 0.000 0.999 214 V HN 0.566 nan 8.190 nan 0.000 0.447 215 L N 4.294 125.553 121.223 0.061 0.000 2.334 215 L HA 0.818 5.158 4.340 -0.000 0.000 0.276 215 L C 0.870 177.805 176.870 0.109 0.000 1.014 215 L CA 0.398 55.312 54.840 0.123 0.000 0.815 215 L CB 1.551 43.678 42.059 0.113 0.000 1.268 215 L HN 0.667 nan 8.230 nan 0.000 0.428 216 G N 1.359 110.230 108.800 0.120 0.000 2.509 216 G HA2 0.395 4.355 3.960 -0.000 0.000 0.269 216 G HA3 0.395 4.355 3.960 -0.000 0.000 0.269 216 G C -0.591 174.355 174.900 0.077 0.000 1.416 216 G CA -0.647 44.502 45.100 0.082 0.000 1.052 216 G HN 0.492 nan 8.290 nan 0.000 0.542 217 L N 0.053 121.309 121.223 0.055 0.000 2.485 217 L HA 0.290 4.630 4.340 -0.000 0.000 0.275 217 L C -0.265 176.649 176.870 0.073 0.000 1.207 217 L CA 0.083 54.950 54.840 0.045 0.000 0.855 217 L CB 0.146 42.225 42.059 0.033 0.000 1.114 217 L HN 0.169 nan 8.230 nan 0.000 0.485 218 I N 3.360 123.971 120.570 0.069 0.000 2.785 218 I HA 0.213 4.383 4.170 -0.000 0.000 0.302 218 I C 0.932 177.085 176.117 0.060 0.000 1.069 218 I CA -0.606 60.749 61.300 0.092 0.000 1.045 218 I CB 1.397 39.458 38.000 0.101 0.000 1.236 218 I HN 0.506 nan 8.210 nan 0.000 0.429 219 D N 1.836 122.276 120.400 0.066 0.000 2.315 219 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 219 D C 0.947 177.265 176.300 0.030 0.000 1.010 219 D CA 1.500 55.528 54.000 0.047 0.000 0.911 219 D CB -0.044 40.787 40.800 0.052 0.000 0.897 219 D HN 0.805 nan 8.370 nan 0.000 0.455 220 T N -1.654 112.916 114.554 0.025 0.000 2.906 220 T HA -0.104 4.246 4.350 -0.000 0.000 0.329 220 T C 1.232 175.935 174.700 0.005 0.000 1.091 220 T CA 0.119 62.226 62.100 0.012 0.000 1.127 220 T CB 1.082 69.955 68.868 0.008 0.000 1.035 220 T HN 0.183 nan 8.240 nan 0.000 0.547 221 E N 0.820 121.021 120.200 0.001 0.000 2.085 221 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 221 E C 2.157 178.752 176.600 -0.008 0.000 0.994 221 E CA 1.812 58.211 56.400 -0.003 0.000 0.801 221 E CB -0.356 29.341 29.700 -0.005 0.000 0.743 221 E HN 0.926 nan 8.360 nan 0.000 0.453 222 T N -1.477 113.071 114.554 -0.010 0.000 2.937 222 T HA 0.122 4.472 4.350 -0.000 0.000 0.260 222 T C 1.853 176.537 174.700 -0.027 0.000 1.051 222 T CA 1.051 63.141 62.100 -0.017 0.000 1.141 222 T CB -0.076 68.784 68.868 -0.014 0.000 0.879 222 T HN 0.211 nan 8.240 nan 0.000 0.459 223 A N 2.411 125.216 122.820 -0.026 0.000 1.858 223 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 223 A C 2.491 180.059 177.584 -0.026 0.000 1.190 223 A CA 1.896 53.912 52.037 -0.035 0.000 0.617 223 A CB -0.795 18.189 19.000 -0.025 0.000 0.827 223 A HN 0.465 nan 8.150 nan 0.000 0.443 224 M N -0.565 119.028 119.600 -0.012 0.000 2.082 224 M HA -0.154 4.326 4.480 -0.000 0.000 0.258 224 M C 1.976 178.270 176.300 -0.011 0.000 1.069 224 M CA 1.977 57.274 55.300 -0.006 0.000 1.102 224 M CB -1.251 31.351 32.600 0.003 0.000 1.336 224 M HN 0.350 nan 8.290 nan 0.000 0.404 225 K N -0.005 120.387 120.400 -0.013 0.000 2.211 225 K HA 0.048 4.368 4.320 -0.000 0.000 0.203 225 K C 1.838 178.424 176.600 -0.023 0.000 1.050 225 K CA 1.337 57.615 56.287 -0.015 0.000 0.945 225 K CB -0.289 32.203 32.500 -0.014 0.000 0.732 225 K HN 0.314 nan 8.250 nan 0.000 0.451 226 A N -0.207 122.593 122.820 -0.033 0.000 2.021 226 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 226 A C 1.783 179.340 177.584 -0.044 0.000 1.163 226 A CA 1.119 53.130 52.037 -0.044 0.000 0.676 226 A CB -0.219 18.742 19.000 -0.064 0.000 0.818 226 A HN 0.174 nan 8.150 nan 0.000 0.453 227 V N -3.478 116.411 119.914 -0.042 0.000 3.647 227 V HA 0.171 4.291 4.120 -0.000 0.000 0.279 227 V C 0.675 176.744 176.094 -0.042 0.000 1.314 227 V CA 0.236 62.508 62.300 -0.047 0.000 1.125 227 V CB -1.117 30.678 31.823 -0.048 0.000 0.907 227 V HN 0.233 nan 8.190 nan 0.000 0.434 228 S N 2.454 118.140 115.700 -0.025 0.000 3.758 228 S HA -0.021 4.449 4.470 -0.000 0.000 0.202 228 S C 1.708 176.302 174.600 -0.011 0.000 0.376 228 S CA 1.231 59.424 58.200 -0.011 0.000 1.497 228 S CB -1.434 61.761 63.200 -0.009 0.000 1.334 228 S HN 1.853 nan 8.310 nan 0.000 0.326 229 G N 2.459 111.258 108.800 -0.003 0.000 2.216 229 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.269 229 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.269 229 G C 0.650 175.502 174.900 -0.080 0.000 0.981 229 G CA 0.843 45.957 45.100 0.022 0.000 0.658 229 G HN 0.733 nan 8.290 nan 0.000 0.539 230 I N -0.642 119.854 120.570 -0.124 0.000 2.876 230 I HA 0.177 4.347 4.170 -0.000 0.000 0.264 230 I C 0.600 176.543 176.117 -0.290 0.000 1.204 230 I CA 0.546 61.756 61.300 -0.150 0.000 1.485 230 I CB 0.216 38.173 38.000 -0.070 0.000 1.103 230 I HN 0.057 nan 8.210 nan 0.000 0.446 231 V N -0.085 119.617 119.914 -0.353 0.000 2.577 231 V HA 0.240 4.360 4.120 -0.000 0.000 0.303 231 V C -0.887 174.985 176.094 -0.370 0.000 1.042 231 V CA -0.684 61.421 62.300 -0.324 0.000 0.872 231 V CB 1.306 33.069 31.823 -0.099 0.000 0.998 231 V HN 0.165 nan 8.190 nan 0.000 0.423 232 H N 4.019 123.105 119.070 0.027 0.000 2.499 232 H HA 0.462 5.018 4.556 -0.000 0.000 0.262 232 H C -0.131 175.206 175.328 0.015 0.000 1.363 232 H CA -0.300 55.757 56.048 0.016 0.000 1.072 232 H CB 0.384 30.150 29.762 0.008 0.000 1.602 232 H HN 0.361 nan 8.280 nan 0.000 0.526 233 M N 1.553 121.196 119.600 0.072 0.000 2.294 233 M HA 0.202 4.682 4.480 -0.000 0.000 0.335 233 M C -0.312 176.014 176.300 0.044 0.000 1.079 233 M CA -0.603 54.730 55.300 0.056 0.000 0.982 233 M CB 1.873 34.506 32.600 0.055 0.000 1.651 233 M HN 0.379 nan 8.290 nan 0.000 0.437 234 Q N 2.256 122.075 119.800 0.031 0.000 2.311 234 Q HA 0.334 4.674 4.340 -0.000 0.000 0.272 234 Q C -0.964 175.050 176.000 0.023 0.000 1.012 234 Q CA 0.071 55.887 55.803 0.021 0.000 0.891 234 Q CB 0.862 29.602 28.738 0.004 0.000 1.201 234 Q HN 0.770 nan 8.270 nan 0.000 0.391 235 A N 3.047 125.884 122.820 0.029 0.000 2.290 235 A HA 0.653 4.973 4.320 -0.000 0.000 0.310 235 A C -0.514 177.100 177.584 0.050 0.000 1.202 235 A CA -0.185 51.875 52.037 0.038 0.000 0.837 235 A CB 0.876 19.898 19.000 0.037 0.000 1.139 235 A HN 0.775 nan 8.150 nan 0.000 0.509 236 A N 4.096 126.962 122.820 0.076 0.000 2.316 236 A HA 0.731 5.051 4.320 -0.000 0.000 0.284 236 A C -2.488 175.194 177.584 0.164 0.000 1.115 236 A CA -1.856 50.253 52.037 0.119 0.000 0.812 236 A CB -0.070 19.018 19.000 0.147 0.000 1.064 236 A HN 0.627 nan 8.150 nan 0.000 0.489 237 P HA -0.012 nan 4.420 nan 0.000 0.262 237 P C 0.398 177.777 177.300 0.132 0.000 1.199 237 P CA 0.118 63.301 63.100 0.138 0.000 0.763 237 P CB 0.590 32.369 31.700 0.132 0.000 0.790 238 K N 3.361 123.813 120.400 0.087 0.000 2.147 238 K HA -0.214 4.106 4.320 -0.000 0.000 0.205 238 K C 1.492 178.119 176.600 0.046 0.000 1.049 238 K CA 1.529 57.848 56.287 0.052 0.000 0.936 238 K CB -0.272 32.252 32.500 0.039 0.000 0.722 238 K HN 0.197 nan 8.250 nan 0.000 0.446 239 E N 1.500 121.748 120.200 0.080 0.000 2.150 239 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 239 E C 1.899 178.601 176.600 0.171 0.000 0.985 239 E CA 1.225 57.712 56.400 0.145 0.000 0.814 239 E CB 0.080 29.855 29.700 0.125 0.000 0.752 239 E HN 0.525 nan 8.360 nan 0.000 0.466 240 E N -0.695 119.538 120.200 0.055 0.000 2.076 240 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 240 E C 2.033 178.431 176.600 -0.337 0.000 0.979 240 E CA 0.882 57.256 56.400 -0.044 0.000 0.807 240 E CB -0.193 29.553 29.700 0.077 0.000 0.761 240 E HN 0.442 nan 8.360 nan 0.000 0.454 241 C N 0.689 119.684 119.300 -0.508 0.000 2.413 241 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 241 C C 2.849 177.563 174.990 -0.461 0.000 1.228 241 C CA 1.440 59.923 59.018 -0.892 0.000 1.731 241 C CB -1.132 26.299 27.740 -0.514 0.000 2.042 241 C HN 0.562 nan 8.230 nan 0.000 0.468 242 A N 0.404 123.091 122.820 -0.221 0.000 1.894 242 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 242 A C 2.339 179.771 177.584 -0.253 0.000 1.237 242 A CA 2.427 54.393 52.037 -0.119 0.000 0.660 242 A CB -1.189 17.871 19.000 0.100 0.000 0.835 242 A HN 0.752 nan 8.150 nan 0.000 0.461 243 L N -1.383 119.577 121.223 -0.438 0.000 2.093 243 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 243 L C 2.668 179.276 176.870 -0.436 0.000 1.085 243 L CA 1.460 55.932 54.840 -0.613 0.000 0.755 243 L CB -0.391 41.230 42.059 -0.729 0.000 0.904 243 L HN 0.374 nan 8.230 nan 0.000 0.435 244 E N 0.363 120.327 120.200 -0.393 0.000 2.049 244 E HA -0.264 4.086 4.350 -0.000 0.000 0.198 244 E C 2.138 178.572 176.600 -0.277 0.000 1.007 244 E CA 1.530 57.736 56.400 -0.323 0.000 0.809 244 E CB -0.408 29.076 29.700 -0.360 0.000 0.749 244 E HN 0.522 nan 8.360 nan 0.000 0.450 245 I N 0.850 121.262 120.570 -0.263 0.000 2.113 245 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 245 I C 2.151 178.153 176.117 -0.191 0.000 1.064 245 I CA 0.915 62.099 61.300 -0.193 0.000 1.320 245 I CB -0.376 37.530 38.000 -0.157 0.000 1.028 245 I HN 0.104 nan 8.210 nan 0.000 0.406 246 I N 0.805 121.241 120.570 -0.224 0.000 2.090 246 I HA -0.280 3.890 4.170 -0.000 0.000 0.236 246 I C 2.431 178.368 176.117 -0.300 0.000 1.064 246 I CA 1.602 62.780 61.300 -0.203 0.000 1.324 246 I CB -1.563 36.325 38.000 -0.186 0.000 1.044 246 I HN 0.234 nan 8.210 nan 0.000 0.399 247 K N 0.631 120.689 120.400 -0.570 0.000 2.097 247 K HA -0.248 4.072 4.320 -0.000 0.000 0.214 247 K C 2.120 178.511 176.600 -0.349 0.000 1.052 247 K CA 2.027 57.821 56.287 -0.822 0.000 0.932 247 K CB -0.748 31.292 32.500 -0.766 0.000 0.716 247 K HN 0.541 nan 8.250 nan 0.000 0.455 248 G N 0.132 108.793 108.800 -0.231 0.000 2.404 248 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 248 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 248 G C 1.569 176.424 174.900 -0.076 0.000 1.174 248 G CA 0.990 46.017 45.100 -0.122 0.000 0.780 248 G HN 0.452 nan 8.290 nan 0.000 0.537 249 G N 1.032 109.782 108.800 -0.083 0.000 2.402 249 G HA2 0.075 4.035 3.960 -0.000 0.000 0.216 249 G HA3 0.075 4.035 3.960 -0.000 0.000 0.216 249 G C 2.043 176.943 174.900 -0.001 0.000 1.162 249 G CA 1.473 46.548 45.100 -0.043 0.000 0.777 249 G HN 0.635 nan 8.290 nan 0.000 0.539 250 A N 0.496 123.322 122.820 0.010 0.000 1.972 250 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 250 A C 2.205 179.860 177.584 0.117 0.000 1.169 250 A CA 0.936 53.034 52.037 0.103 0.000 0.635 250 A CB -0.292 18.853 19.000 0.242 0.000 0.810 250 A HN 0.359 nan 8.150 nan 0.000 0.446 251 L N -1.558 119.717 121.223 0.086 0.000 2.627 251 L HA 0.105 4.445 4.340 -0.000 0.000 0.233 251 L C 0.550 177.451 176.870 0.053 0.000 1.144 251 L CA -0.008 54.883 54.840 0.084 0.000 0.892 251 L CB -0.218 41.882 42.059 0.069 0.000 1.039 251 L HN 0.383 nan 8.230 nan 0.000 0.442 252 R N -0.218 120.307 120.500 0.041 0.000 3.641 252 R HA -0.192 4.148 4.340 -0.000 0.000 0.286 252 R C 0.063 176.379 176.300 0.027 0.000 1.153 252 R CA 0.386 56.508 56.100 0.036 0.000 0.775 252 R CB -1.967 28.360 30.300 0.046 0.000 1.215 252 R HN 0.502 nan 8.270 nan 0.000 0.474 253 Q N 0.703 120.511 119.800 0.013 0.000 2.313 253 Q HA 0.020 4.360 4.340 -0.000 0.000 0.266 253 Q C 1.015 177.012 176.000 -0.005 0.000 0.989 253 Q CA 0.011 55.818 55.803 0.007 0.000 0.890 253 Q CB 0.745 29.480 28.738 -0.005 0.000 1.200 253 Q HN 0.244 nan 8.270 nan 0.000 0.396 254 E N 2.101 122.305 120.200 0.007 0.000 2.085 254 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 254 E C -0.354 176.220 176.600 -0.042 0.000 0.994 254 E CA 1.229 57.628 56.400 -0.002 0.000 0.801 254 E CB 0.229 29.942 29.700 0.022 0.000 0.743 254 E HN 0.596 nan 8.360 nan 0.000 0.453 255 E N -0.696 119.471 120.200 -0.055 0.000 2.413 255 E HA 0.538 4.888 4.350 -0.000 0.000 0.277 255 E C -1.392 175.101 176.600 -0.177 0.000 0.958 255 E CA -0.662 55.641 56.400 -0.163 0.000 0.779 255 E CB 2.560 32.107 29.700 -0.255 0.000 1.278 255 E HN -0.207 nan 8.360 nan 0.000 0.456 256 V N 1.902 121.626 119.914 -0.316 0.000 2.525 256 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 256 V C -1.607 174.290 176.094 -0.328 0.000 1.034 256 V CA -0.734 61.452 62.300 -0.191 0.000 0.863 256 V CB 0.826 32.573 31.823 -0.127 0.000 0.999 256 V HN 0.580 nan 8.190 nan 0.000 0.423 257 Y N 4.112 124.445 120.300 0.055 0.000 2.352 257 Y HA 0.633 5.183 4.550 -0.000 0.000 0.339 257 Y C -0.604 175.377 175.900 0.134 0.000 0.992 257 Y CA -0.714 57.427 58.100 0.068 0.000 1.100 257 Y CB 1.823 40.303 38.460 0.033 0.000 1.192 257 Y HN 0.652 nan 8.280 nan 0.000 0.458 258 Y N 2.928 123.301 120.300 0.123 0.000 2.359 258 Y HA 0.409 4.959 4.550 -0.000 0.000 0.336 258 Y C -1.711 174.232 175.900 0.072 0.000 1.098 258 Y CA -0.853 57.290 58.100 0.072 0.000 1.272 258 Y CB 0.912 39.385 38.460 0.021 0.000 1.112 258 Y HN 0.737 nan 8.280 nan 0.000 0.481 259 D N 1.165 121.337 120.400 -0.379 0.000 2.661 259 D HA 0.377 5.017 4.640 -0.000 0.000 0.228 259 D C 0.363 176.476 176.300 -0.311 0.000 1.183 259 D CA 0.009 53.866 54.000 -0.238 0.000 0.844 259 D CB 2.041 42.818 40.800 -0.038 0.000 1.555 259 D HN 0.344 nan 8.370 nan 0.000 0.453 260 S N 0.798 116.386 115.700 -0.187 0.000 2.348 260 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 260 S C 1.216 175.764 174.600 -0.086 0.000 1.033 260 S CA 0.344 58.457 58.200 -0.145 0.000 0.974 260 S CB -0.466 62.689 63.200 -0.075 0.000 0.868 260 S HN 0.446 nan 8.310 nan 0.000 0.459 261 S N 0.745 116.420 115.700 -0.042 0.000 2.554 261 S HA 0.088 4.558 4.470 -0.000 0.000 0.290 261 S C 0.856 175.463 174.600 0.013 0.000 1.309 261 S CA -0.421 57.771 58.200 -0.013 0.000 1.047 261 S CB 0.123 63.337 63.200 0.022 0.000 0.828 261 S HN 0.295 nan 8.310 nan 0.000 0.509 262 L N 3.816 125.062 121.223 0.039 0.000 2.145 262 L HA 0.228 4.568 4.340 -0.000 0.000 0.201 262 L C 2.135 179.138 176.870 0.222 0.000 1.075 262 L CA 0.827 55.724 54.840 0.095 0.000 0.773 262 L CB -1.092 41.022 42.059 0.091 0.000 0.936 262 L HN 0.687 nan 8.230 nan 0.000 0.451 263 W N 1.041 122.325 121.300 -0.027 0.000 2.318 263 W HA -0.176 4.484 4.660 -0.000 0.000 0.313 263 W C 2.784 179.284 176.519 -0.031 0.000 1.221 263 W CA 1.722 59.051 57.345 -0.027 0.000 1.266 263 W CB -1.559 27.890 29.460 -0.018 0.000 1.150 263 W HN 0.119 nan 8.180 nan 0.000 0.496 264 T N -0.180 114.495 114.554 0.201 0.000 2.635 264 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 264 T C 1.823 176.542 174.700 0.033 0.000 1.040 264 T CA 3.095 65.259 62.100 0.107 0.000 1.156 264 T CB -0.979 67.951 68.868 0.104 0.000 0.863 264 T HN 0.312 nan 8.240 nan 0.000 0.430 265 T N 1.488 116.056 114.554 0.022 0.000 2.684 265 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 265 T C 1.952 176.590 174.700 -0.104 0.000 1.036 265 T CA 1.277 63.354 62.100 -0.039 0.000 1.148 265 T CB -0.843 68.015 68.868 -0.016 0.000 0.863 265 T HN 0.176 nan 8.240 nan 0.000 0.436 266 L N 0.990 122.181 121.223 -0.053 0.000 1.956 266 L HA 0.038 4.378 4.340 -0.000 0.000 0.216 266 L C 2.582 179.374 176.870 -0.131 0.000 1.073 266 L CA 1.783 56.568 54.840 -0.092 0.000 0.762 266 L CB -0.792 41.222 42.059 -0.074 0.000 0.889 266 L HN 0.318 nan 8.230 nan 0.000 0.433 267 L N -1.137 120.027 121.223 -0.098 0.000 2.275 267 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 267 L C 2.326 179.141 176.870 -0.092 0.000 1.119 267 L CA 0.522 55.303 54.840 -0.099 0.000 0.790 267 L CB -0.315 41.705 42.059 -0.065 0.000 0.919 267 L HN 0.386 nan 8.230 nan 0.000 0.443 268 I N -0.268 120.234 120.570 -0.113 0.000 2.676 268 I HA -0.101 4.069 4.170 -0.000 0.000 0.259 268 I C 1.414 177.404 176.117 -0.210 0.000 1.194 268 I CA 0.666 61.900 61.300 -0.109 0.000 1.473 268 I CB -0.206 37.764 38.000 -0.048 0.000 1.096 268 I HN 0.031 nan 8.210 nan 0.000 0.443 269 R N 1.500 121.797 120.500 -0.338 0.000 2.442 269 R HA 0.077 4.417 4.340 -0.000 0.000 0.291 269 R C 0.149 176.370 176.300 -0.132 0.000 1.069 269 R CA -0.028 55.884 56.100 -0.313 0.000 1.022 269 R CB -0.143 29.965 30.300 -0.320 0.000 0.976 269 R HN 0.279 nan 8.270 nan 0.000 0.443 270 N N 4.099 122.764 118.700 -0.059 0.000 2.699 270 N HA 0.157 4.897 4.740 -0.000 0.000 0.232 270 N C -1.824 173.663 175.510 -0.038 0.000 1.027 270 N CA -1.807 51.220 53.050 -0.038 0.000 0.920 270 N CB 1.008 39.489 38.487 -0.010 0.000 1.148 270 N HN 0.312 nan 8.380 nan 0.000 0.509 271 P HA -0.049 nan 4.420 nan 0.000 0.224 271 P C 1.262 178.524 177.300 -0.064 0.000 1.157 271 P CA 0.632 63.694 63.100 -0.064 0.000 0.799 271 P CB 0.228 31.882 31.700 -0.076 0.000 0.809 272 S N 0.232 115.900 115.700 -0.054 0.000 2.402 272 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 272 S C 2.197 176.772 174.600 -0.042 0.000 1.021 272 S CA 0.626 58.794 58.200 -0.053 0.000 0.974 272 S CB -0.976 62.197 63.200 -0.045 0.000 0.800 272 S HN 0.007 nan 8.310 nan 0.000 0.484 273 R N 1.746 122.235 120.500 -0.019 0.000 2.112 273 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 273 R C 2.230 178.533 176.300 0.005 0.000 1.137 273 R CA 1.961 58.064 56.100 0.005 0.000 0.944 273 R CB -0.356 29.956 30.300 0.019 0.000 0.857 273 R HN 0.426 nan 8.270 nan 0.000 0.435 274 K N -0.092 120.298 120.400 -0.016 0.000 2.074 274 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 274 K C 2.062 178.622 176.600 -0.068 0.000 1.048 274 K CA 2.123 58.389 56.287 -0.036 0.000 0.926 274 K CB -0.203 32.244 32.500 -0.089 0.000 0.713 274 K HN 0.253 nan 8.250 nan 0.000 0.444 275 I N 0.130 120.639 120.570 -0.102 0.000 2.193 275 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 275 I C 2.077 178.156 176.117 -0.064 0.000 1.084 275 I CA 0.518 61.755 61.300 -0.105 0.000 1.365 275 I CB -0.179 37.755 38.000 -0.110 0.000 1.064 275 I HN 0.072 nan 8.210 nan 0.000 0.410 276 L N 0.937 122.091 121.223 -0.115 0.000 2.081 276 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 276 L C 2.372 179.095 176.870 -0.244 0.000 1.080 276 L CA 1.918 56.600 54.840 -0.264 0.000 0.754 276 L CB -0.804 41.145 42.059 -0.182 0.000 0.893 276 L HN 0.261 nan 8.230 nan 0.000 0.433 277 E N -1.830 118.378 120.200 0.015 0.000 2.106 277 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 277 E C 2.111 178.845 176.600 0.223 0.000 0.984 277 E CA 1.088 57.580 56.400 0.153 0.000 0.806 277 E CB -0.164 29.654 29.700 0.197 0.000 0.750 277 E HN 0.356 nan 8.360 nan 0.000 0.458 278 F N 0.921 120.840 119.950 -0.053 0.000 2.102 278 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 278 F C 2.027 177.802 175.800 -0.041 0.000 1.105 278 F CA 0.995 58.974 58.000 -0.034 0.000 1.239 278 F CB -0.663 38.317 39.000 -0.034 0.000 0.991 278 F HN -0.018 nan 8.300 nan 0.000 0.474 279 L N -1.500 119.764 121.223 0.069 0.000 1.932 279 L HA -0.284 4.056 4.340 -0.000 0.000 0.217 279 L C 2.418 179.322 176.870 0.056 0.000 1.077 279 L CA 1.423 56.259 54.840 -0.007 0.000 0.765 279 L CB -1.541 40.443 42.059 -0.125 0.000 0.888 279 L HN 0.038 nan 8.230 nan 0.000 0.433 280 Y N 0.860 121.183 120.300 0.037 0.000 2.221 280 Y HA -0.277 4.273 4.550 -0.000 0.000 0.280 280 Y C 2.347 178.240 175.900 -0.012 0.000 1.225 280 Y CA 0.648 58.756 58.100 0.013 0.000 1.191 280 Y CB -1.563 36.907 38.460 0.016 0.000 0.964 280 Y HN 0.298 nan 8.280 nan 0.000 0.530 281 S N 0.000 115.768 115.700 0.113 0.000 2.498 281 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 281 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 281 S CB 0.000 63.086 63.200 -0.189 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517