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 3had_1_B DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKRAAEHTI FASNTSSLQI TSIANATTRQ DRFAGLHFFN DATA SEQUENCE PVPVMKLVEV IKTPMTSQKT FESLVDFSKA LGKHPVSCKD TPGFIVNRLL DATA SEQUENCE VPYLMEAIRL YERGDASKED IDTAMKLGAG YPMGPFELLD YVGLDTTKFI DATA SEQUENCE VDGWHEMDAE NPLHQPSPSL NKLVAENKFG KKTGEGFYKY K 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.626 176.600 0.043 0.000 0.988 12 K CA 0.000 56.310 56.287 0.039 0.000 0.838 12 K CB 0.000 32.526 32.500 0.044 0.000 1.064 13 I N 2.820 123.422 120.570 0.053 0.000 2.291 13 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 13 I C -0.164 175.996 176.117 0.071 0.000 1.064 13 I CA -0.226 61.115 61.300 0.069 0.000 1.269 13 I CB -0.009 38.037 38.000 0.077 0.000 1.418 13 I HN 0.236 nan 8.210 nan 0.000 0.485 14 I N 6.967 127.582 120.570 0.075 0.000 2.306 14 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 14 I C 0.132 176.312 176.117 0.105 0.000 1.036 14 I CA -0.760 60.593 61.300 0.089 0.000 1.221 14 I CB 1.129 39.176 38.000 0.078 0.000 1.385 14 I HN 0.268 nan 8.210 nan 0.000 0.472 15 V N 8.059 128.032 119.914 0.098 0.000 2.540 15 V HA -0.029 4.091 4.120 -0.000 0.000 0.297 15 V C 0.985 177.200 176.094 0.202 0.000 1.024 15 V CA 0.801 63.134 62.300 0.055 0.000 1.105 15 V CB 0.310 32.000 31.823 -0.223 0.000 0.938 15 V HN 0.812 nan 8.190 nan 0.000 0.482 16 K N 1.804 122.314 120.400 0.184 0.000 2.556 16 K HA 0.168 4.488 4.320 -0.000 0.000 0.201 16 K C 0.442 177.161 176.600 0.198 0.000 1.423 16 K CA -0.333 56.080 56.287 0.209 0.000 1.010 16 K CB 0.562 33.136 32.500 0.123 0.000 1.409 16 K HN 0.668 nan 8.250 nan 0.000 0.538 17 H N 1.688 120.813 119.070 0.091 0.000 2.504 17 H HA 0.382 4.938 4.556 -0.000 0.000 0.322 17 H C -1.433 173.901 175.328 0.010 0.000 1.055 17 H CA -0.284 55.802 56.048 0.063 0.000 1.231 17 H CB 0.823 30.621 29.762 0.060 0.000 1.417 17 H HN -0.220 nan 8.280 nan 0.000 0.472 18 V N 4.907 124.699 119.914 -0.203 0.000 2.604 18 V HA 0.257 4.377 4.120 -0.000 0.000 0.305 18 V C 0.160 176.189 176.094 -0.109 0.000 1.043 18 V CA -0.774 61.458 62.300 -0.114 0.000 0.888 18 V CB 2.029 33.782 31.823 -0.117 0.000 0.995 18 V HN 0.814 nan 8.190 nan 0.000 0.429 19 T N 3.786 118.317 114.554 -0.039 0.000 2.770 19 T HA 0.536 4.885 4.350 -0.000 0.000 0.283 19 T C -0.427 174.222 174.700 -0.085 0.000 0.988 19 T CA -0.297 61.777 62.100 -0.043 0.000 0.957 19 T CB 1.327 70.181 68.868 -0.023 0.000 0.930 19 T HN 0.373 nan 8.240 nan 0.000 0.443 20 V N 5.708 125.570 119.914 -0.088 0.000 2.357 20 V HA 0.451 4.571 4.120 -0.000 0.000 0.284 20 V C -0.051 175.981 176.094 -0.103 0.000 1.018 20 V CA -0.775 61.468 62.300 -0.094 0.000 0.841 20 V CB 1.062 32.827 31.823 -0.097 0.000 0.991 20 V HN 0.808 nan 8.190 nan 0.000 0.437 21 I N 4.535 125.034 120.570 -0.118 0.000 2.312 21 I HA 0.718 4.888 4.170 -0.000 0.000 0.290 21 I C 0.710 176.770 176.117 -0.095 0.000 1.008 21 I CA -0.132 61.092 61.300 -0.126 0.000 1.226 21 I CB 1.376 39.258 38.000 -0.195 0.000 1.371 21 I HN 0.852 nan 8.210 nan 0.000 0.468 22 G N 3.697 112.447 108.800 -0.083 0.000 3.373 22 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.685 22 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.685 22 G C 0.029 174.887 174.900 -0.071 0.000 1.166 22 G CA -0.484 44.575 45.100 -0.069 0.000 1.063 22 G HN 0.996 nan 8.290 nan 0.000 0.481 23 G N 0.709 109.470 108.800 -0.065 0.000 3.702 23 G HA2 0.639 4.599 3.960 -0.000 0.000 0.288 23 G HA3 0.639 4.599 3.960 -0.000 0.000 0.288 23 G C 0.973 175.837 174.900 -0.061 0.000 1.193 23 G CA 0.922 45.983 45.100 -0.065 0.000 0.952 23 G HN 1.222 nan 8.290 nan 0.000 0.544 24 G N 0.046 108.809 108.800 -0.062 0.000 2.546 24 G HA2 0.323 4.283 3.960 -0.000 0.000 0.239 24 G HA3 0.323 4.283 3.960 -0.000 0.000 0.239 24 G C 1.170 176.032 174.900 -0.062 0.000 1.476 24 G CA -0.106 44.959 45.100 -0.058 0.000 1.064 24 G HN 0.206 nan 8.290 nan 0.000 0.561 25 L N -0.503 120.683 121.223 -0.061 0.000 1.963 25 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 25 L C 2.806 179.634 176.870 -0.071 0.000 1.076 25 L CA 2.310 57.113 54.840 -0.062 0.000 0.772 25 L CB -0.445 41.575 42.059 -0.065 0.000 0.892 25 L HN 0.355 nan 8.230 nan 0.000 0.435 26 M N -0.724 118.828 119.600 -0.080 0.000 2.123 26 M HA -0.006 4.474 4.480 -0.000 0.000 0.263 26 M C 2.372 178.588 176.300 -0.140 0.000 1.069 26 M CA 1.577 56.814 55.300 -0.104 0.000 1.133 26 M CB -2.350 30.191 32.600 -0.097 0.000 1.356 26 M HN 0.428 nan 8.290 nan 0.000 0.415 27 G N 0.469 109.200 108.800 -0.115 0.000 2.529 27 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 27 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 27 G C 1.690 176.513 174.900 -0.128 0.000 1.177 27 G CA 1.837 46.863 45.100 -0.123 0.000 0.773 27 G HN 0.549 nan 8.290 nan 0.000 0.573 28 A N 0.751 123.511 122.820 -0.100 0.000 1.908 28 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 28 A C 2.738 180.262 177.584 -0.099 0.000 1.181 28 A CA 2.277 54.261 52.037 -0.087 0.000 0.627 28 A CB -1.135 17.826 19.000 -0.065 0.000 0.818 28 A HN 0.638 nan 8.150 nan 0.000 0.445 29 G N -0.100 108.634 108.800 -0.110 0.000 2.418 29 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 29 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 29 G C 1.526 176.317 174.900 -0.181 0.000 1.158 29 G CA 1.092 46.124 45.100 -0.113 0.000 0.771 29 G HN 0.491 nan 8.290 nan 0.000 0.545 30 I N 1.356 121.754 120.570 -0.288 0.000 2.226 30 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 30 I C 3.313 179.288 176.117 -0.238 0.000 1.100 30 I CA 0.907 61.949 61.300 -0.430 0.000 1.374 30 I CB -0.279 37.361 38.000 -0.601 0.000 1.057 30 I HN 0.243 nan 8.210 nan 0.000 0.413 31 A N 0.403 123.122 122.820 -0.167 0.000 1.883 31 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 31 A C 2.334 179.868 177.584 -0.083 0.000 1.186 31 A CA 2.198 54.171 52.037 -0.108 0.000 0.624 31 A CB -0.885 18.058 19.000 -0.094 0.000 0.822 31 A HN 0.542 nan 8.150 nan 0.000 0.444 32 Q N -0.220 119.531 119.800 -0.081 0.000 2.030 32 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 32 Q C 1.947 177.925 176.000 -0.036 0.000 0.986 32 Q CA 2.532 58.302 55.803 -0.055 0.000 0.843 32 Q CB -0.312 28.401 28.738 -0.042 0.000 0.904 32 Q HN 0.387 nan 8.270 nan 0.000 0.420 33 V N 1.229 121.114 119.914 -0.048 0.000 2.407 33 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 33 V C 2.445 178.534 176.094 -0.007 0.000 1.055 33 V CA 1.718 64.005 62.300 -0.022 0.000 1.049 33 V CB -1.249 30.545 31.823 -0.048 0.000 0.662 33 V HN 0.547 nan 8.190 nan 0.000 0.455 34 A N 0.218 123.015 122.820 -0.039 0.000 1.877 34 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 34 A C 2.442 180.124 177.584 0.163 0.000 1.186 34 A CA 2.171 54.224 52.037 0.027 0.000 0.620 34 A CB -0.834 18.177 19.000 0.019 0.000 0.822 34 A HN 0.568 nan 8.150 nan 0.000 0.443 35 A N -0.246 122.607 122.820 0.054 0.000 1.898 35 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 35 A C 2.465 180.046 177.584 -0.005 0.000 1.181 35 A CA 1.949 53.996 52.037 0.017 0.000 0.620 35 A CB -0.975 17.997 19.000 -0.046 0.000 0.819 35 A HN 1.104 nan 8.150 nan 0.000 0.442 36 A N -0.308 122.511 122.820 -0.001 0.000 2.019 36 A HA -0.034 4.285 4.320 -0.000 0.000 0.219 36 A C 2.021 179.659 177.584 0.090 0.000 1.164 36 A CA 2.043 54.085 52.037 0.009 0.000 0.644 36 A CB -1.004 18.050 19.000 0.090 0.000 0.805 36 A HN 0.789 nan 8.150 nan 0.000 0.449 37 T N -4.652 109.978 114.554 0.126 0.000 3.223 37 T HA 0.454 4.804 4.350 -0.000 0.000 0.259 37 T C 1.077 175.804 174.700 0.046 0.000 1.015 37 T CA 0.814 62.998 62.100 0.141 0.000 0.908 37 T CB -0.024 68.962 68.868 0.197 0.000 1.054 37 T HN 1.615 nan 8.240 nan 0.000 0.567 38 G N 1.159 109.961 108.800 0.003 0.000 2.141 38 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 38 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 38 G C -0.264 174.507 174.900 -0.215 0.000 0.982 38 G CA -0.175 44.860 45.100 -0.108 0.000 0.662 38 G HN 0.746 nan 8.290 nan 0.000 0.527 39 H N 0.233 119.326 119.070 0.039 0.000 2.483 39 H HA 0.632 5.188 4.556 -0.000 0.000 0.338 39 H C 0.468 175.780 175.328 -0.026 0.000 1.152 39 H CA 0.336 56.411 56.048 0.045 0.000 1.264 39 H CB 1.159 30.997 29.762 0.126 0.000 1.510 39 H HN 0.107 nan 8.280 nan 0.000 0.530 40 T N 2.583 117.157 114.554 0.033 0.000 2.817 40 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 40 T C -0.316 174.247 174.700 -0.228 0.000 0.964 40 T CA -0.566 61.476 62.100 -0.096 0.000 1.085 40 T CB 0.363 69.173 68.868 -0.097 0.000 0.921 40 T HN 0.194 nan 8.240 nan 0.000 0.502 41 V N 3.688 123.487 119.914 -0.191 0.000 2.735 41 V HA 0.551 4.671 4.120 -0.000 0.000 0.310 41 V C -0.501 175.495 176.094 -0.164 0.000 1.061 41 V CA -0.807 61.379 62.300 -0.191 0.000 0.913 41 V CB 2.285 34.053 31.823 -0.090 0.000 1.005 41 V HN 0.672 nan 8.190 nan 0.000 0.428 42 V N 5.191 125.019 119.914 -0.143 0.000 2.407 42 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 42 V C -0.623 175.436 176.094 -0.059 0.000 1.018 42 V CA -0.541 61.722 62.300 -0.061 0.000 0.842 42 V CB 1.669 33.503 31.823 0.018 0.000 0.996 42 V HN 0.658 nan 8.190 nan 0.000 0.426 43 L N 7.066 128.254 121.223 -0.057 0.000 2.275 43 L HA 0.705 5.045 4.340 -0.000 0.000 0.288 43 L C -0.372 176.464 176.870 -0.057 0.000 1.046 43 L CA 0.263 55.065 54.840 -0.063 0.000 0.805 43 L CB 1.553 43.574 42.059 -0.063 0.000 1.193 43 L HN 0.450 nan 8.230 nan 0.000 0.426 44 V N 4.939 124.813 119.914 -0.067 0.000 2.581 44 V HA 0.676 4.796 4.120 -0.000 0.000 0.303 44 V C -0.352 175.702 176.094 -0.068 0.000 1.041 44 V CA -0.612 61.648 62.300 -0.067 0.000 0.907 44 V CB 1.706 33.480 31.823 -0.082 0.000 0.994 44 V HN 0.859 nan 8.190 nan 0.000 0.442 45 D N 0.886 121.251 120.400 -0.059 0.000 2.838 45 D HA 0.258 4.898 4.640 -0.000 0.000 0.334 45 D C 0.165 176.435 176.300 -0.048 0.000 1.315 45 D CA -0.411 53.555 54.000 -0.055 0.000 0.917 45 D CB 2.046 42.816 40.800 -0.050 0.000 1.435 45 D HN 0.479 nan 8.370 nan 0.000 0.517 46 Q N -0.535 119.240 119.800 -0.043 0.000 2.269 46 Q HA 0.119 4.459 4.340 -0.000 0.000 0.201 46 Q C 0.556 176.537 176.000 -0.032 0.000 0.946 46 Q CA 0.761 56.542 55.803 -0.037 0.000 0.877 46 Q CB 0.590 29.307 28.738 -0.034 0.000 0.963 46 Q HN 0.267 nan 8.270 nan 0.000 0.472 47 T N -0.991 113.545 114.554 -0.031 0.000 2.896 47 T HA 0.123 4.473 4.350 -0.000 0.000 0.297 47 T C 0.149 174.833 174.700 -0.027 0.000 1.108 47 T CA -0.657 61.426 62.100 -0.027 0.000 1.004 47 T CB 1.663 70.516 68.868 -0.024 0.000 1.159 47 T HN -0.099 nan 8.240 nan 0.000 0.499 48 E N 1.558 121.743 120.200 -0.024 0.000 2.072 48 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 48 E C 1.281 177.867 176.600 -0.024 0.000 0.985 48 E CA 1.395 57.780 56.400 -0.024 0.000 0.801 48 E CB -0.070 29.618 29.700 -0.021 0.000 0.750 48 E HN 0.633 nan 8.360 nan 0.000 0.452 49 D N 0.870 121.257 120.400 -0.022 0.000 2.104 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 49 D C 2.124 178.409 176.300 -0.024 0.000 0.994 49 D CA 0.754 54.741 54.000 -0.022 0.000 0.830 49 D CB -0.351 40.437 40.800 -0.020 0.000 0.959 49 D HN 0.176 nan 8.370 nan 0.000 0.452 50 I N 0.294 120.848 120.570 -0.027 0.000 2.142 50 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 50 I C 2.402 178.499 176.117 -0.032 0.000 1.078 50 I CA 0.786 62.068 61.300 -0.030 0.000 1.343 50 I CB -0.209 37.772 38.000 -0.033 0.000 1.046 50 I HN 0.006 nan 8.210 nan 0.000 0.405 51 L N 0.473 121.676 121.223 -0.033 0.000 2.042 51 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 51 L C 2.852 179.702 176.870 -0.033 0.000 1.076 51 L CA 1.483 56.302 54.840 -0.036 0.000 0.749 51 L CB -0.761 41.277 42.059 -0.035 0.000 0.893 51 L HN 0.276 nan 8.230 nan 0.000 0.432 52 A N 0.105 122.908 122.820 -0.029 0.000 1.908 52 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 52 A C 2.308 179.876 177.584 -0.027 0.000 1.181 52 A CA 1.895 53.916 52.037 -0.027 0.000 0.627 52 A CB -0.355 18.631 19.000 -0.023 0.000 0.818 52 A HN 0.376 nan 8.150 nan 0.000 0.445 53 K N -0.209 120.175 120.400 -0.027 0.000 2.155 53 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 53 K C 2.281 178.863 176.600 -0.029 0.000 1.052 53 K CA 1.218 57.490 56.287 -0.026 0.000 0.948 53 K CB -0.110 32.375 32.500 -0.024 0.000 0.728 53 K HN 0.422 nan 8.250 nan 0.000 0.448 54 S N 1.484 117.164 115.700 -0.033 0.000 2.368 54 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 54 S C 1.881 176.458 174.600 -0.039 0.000 1.029 54 S CA 1.171 59.348 58.200 -0.038 0.000 0.988 54 S CB -0.063 63.110 63.200 -0.044 0.000 0.838 54 S HN 0.262 nan 8.310 nan 0.000 0.462 55 K N 1.319 121.696 120.400 -0.038 0.000 2.211 55 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 55 K C 2.164 178.743 176.600 -0.034 0.000 1.050 55 K CA 0.935 57.199 56.287 -0.039 0.000 0.945 55 K CB -0.027 32.450 32.500 -0.039 0.000 0.732 55 K HN 0.181 nan 8.250 nan 0.000 0.451 56 K N -0.320 120.063 120.400 -0.029 0.000 2.057 56 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 56 K C 1.991 178.578 176.600 -0.022 0.000 1.050 56 K CA 1.429 57.701 56.287 -0.024 0.000 0.935 56 K CB -0.223 32.264 32.500 -0.021 0.000 0.715 56 K HN 0.253 nan 8.250 nan 0.000 0.439 57 G N 1.409 110.195 108.800 -0.023 0.000 2.422 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 57 G C 1.479 176.368 174.900 -0.019 0.000 1.146 57 G CA 0.904 45.992 45.100 -0.019 0.000 0.769 57 G HN 0.256 nan 8.290 nan 0.000 0.547 58 I N 0.361 120.915 120.570 -0.027 0.000 2.179 58 I HA -0.144 4.025 4.170 -0.000 0.000 0.242 58 I C 2.648 178.751 176.117 -0.023 0.000 1.088 58 I CA 1.524 62.807 61.300 -0.028 0.000 1.357 58 I CB -0.266 37.709 38.000 -0.041 0.000 1.051 58 I HN 0.308 nan 8.210 nan 0.000 0.409 59 E N 1.370 121.554 120.200 -0.027 0.000 2.058 59 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 59 E C 2.009 178.603 176.600 -0.010 0.000 0.997 59 E CA 1.581 57.966 56.400 -0.026 0.000 0.801 59 E CB 0.025 29.708 29.700 -0.029 0.000 0.746 59 E HN 0.485 nan 8.360 nan 0.000 0.450 60 E N 0.123 120.319 120.200 -0.007 0.000 2.058 60 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 60 E C 2.200 178.809 176.600 0.014 0.000 0.997 60 E CA 1.282 57.684 56.400 0.003 0.000 0.801 60 E CB -0.211 29.490 29.700 0.001 0.000 0.746 60 E HN 0.144 nan 8.360 nan 0.000 0.450 61 S N 0.502 116.210 115.700 0.013 0.000 2.368 61 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 61 S C 2.010 176.637 174.600 0.044 0.000 1.030 61 S CA 0.825 59.041 58.200 0.027 0.000 0.999 61 S CB -0.167 63.045 63.200 0.020 0.000 0.844 61 S HN 0.160 nan 8.310 nan 0.000 0.459 62 L N 0.635 121.881 121.223 0.040 0.000 2.056 62 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 62 L C 2.998 179.917 176.870 0.082 0.000 1.078 62 L CA 1.361 56.244 54.840 0.073 0.000 0.749 62 L CB -0.478 41.599 42.059 0.030 0.000 0.901 62 L HN 0.274 nan 8.230 nan 0.000 0.433 63 R N 0.157 120.683 120.500 0.044 0.000 2.073 63 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 63 R C 2.328 178.658 176.300 0.051 0.000 1.134 63 R CA 1.406 57.529 56.100 0.038 0.000 0.952 63 R CB -0.318 29.991 30.300 0.016 0.000 0.850 63 R HN 0.257 nan 8.270 nan 0.000 0.433 64 K N 0.855 121.283 120.400 0.047 0.000 2.113 64 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 64 K C 1.854 178.492 176.600 0.063 0.000 1.047 64 K CA 1.620 57.936 56.287 0.048 0.000 0.928 64 K CB 0.055 32.580 32.500 0.042 0.000 0.716 64 K HN 0.021 nan 8.250 nan 0.000 0.446 65 V N 0.849 120.812 119.914 0.081 0.000 2.255 65 V HA -0.172 3.948 4.120 -0.000 0.000 0.243 65 V C 2.445 178.616 176.094 0.129 0.000 1.038 65 V CA 1.791 64.150 62.300 0.099 0.000 1.008 65 V CB -0.810 31.085 31.823 0.121 0.000 0.645 65 V HN 0.488 nan 8.190 nan 0.000 0.449 66 A N -0.004 122.905 122.820 0.148 0.000 1.927 66 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 66 A C 2.218 179.919 177.584 0.195 0.000 1.185 66 A CA 2.043 54.187 52.037 0.178 0.000 0.639 66 A CB -0.555 18.456 19.000 0.017 0.000 0.820 66 A HN 0.413 nan 8.150 nan 0.000 0.451 67 K N 0.018 120.484 120.400 0.110 0.000 2.160 67 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 67 K C 1.791 178.446 176.600 0.092 0.000 1.047 67 K CA 1.850 58.191 56.287 0.090 0.000 0.930 67 K CB -0.265 32.269 32.500 0.057 0.000 0.720 67 K HN 0.678 nan 8.250 nan 0.000 0.450 68 K N 0.207 120.660 120.400 0.089 0.000 2.141 68 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 68 K C 2.168 178.794 176.600 0.043 0.000 1.045 68 K CA 0.540 56.861 56.287 0.056 0.000 0.971 68 K CB 0.038 32.562 32.500 0.041 0.000 0.795 68 K HN -0.033 nan 8.250 nan 0.000 0.459 69 K N 0.330 120.772 120.400 0.070 0.000 2.155 69 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 69 K C 0.407 176.905 176.600 -0.171 0.000 1.052 69 K CA 1.019 57.277 56.287 -0.048 0.000 0.948 69 K CB 0.202 32.669 32.500 -0.056 0.000 0.728 69 K HN -0.018 nan 8.250 nan 0.000 0.448 70 F N 0.040 119.959 119.950 -0.053 0.000 2.750 70 F HA 0.352 4.879 4.527 -0.000 0.000 0.297 70 F C 1.306 177.095 175.800 -0.018 0.000 1.138 70 F CA -0.390 57.587 58.000 -0.039 0.000 1.346 70 F CB 0.228 39.210 39.000 -0.030 0.000 0.965 70 F HN -0.003 nan 8.300 nan 0.000 0.514 71 A N 0.009 122.888 122.820 0.098 0.000 1.917 71 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 71 A C 2.218 179.832 177.584 0.050 0.000 1.182 71 A CA 1.810 53.886 52.037 0.064 0.000 0.633 71 A CB -0.262 18.755 19.000 0.029 0.000 0.819 71 A HN 0.236 nan 8.150 nan 0.000 0.448 72 E N -0.714 119.500 120.200 0.024 0.000 2.347 72 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 72 E C 0.059 176.683 176.600 0.040 0.000 1.008 72 E CA 0.729 57.139 56.400 0.016 0.000 0.852 72 E CB -0.237 29.454 29.700 -0.015 0.000 0.783 72 E HN 0.625 nan 8.360 nan 0.000 0.505 73 N N -0.211 118.539 118.700 0.085 0.000 2.751 73 N HA 0.078 4.818 4.740 -0.000 0.000 0.238 73 N C -2.190 173.423 175.510 0.171 0.000 1.351 73 N CA -1.199 51.918 53.050 0.112 0.000 0.751 73 N CB 1.138 39.691 38.487 0.110 0.000 1.342 73 N HN -0.262 nan 8.380 nan 0.000 0.540 74 P HA -0.252 nan 4.420 nan 0.000 0.216 74 P C 1.159 178.487 177.300 0.048 0.000 1.150 74 P CA 1.104 64.256 63.100 0.087 0.000 0.843 74 P CB 0.589 32.321 31.700 0.054 0.000 0.787 75 K N 0.593 121.024 120.400 0.051 0.000 2.001 75 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 75 K C 2.230 178.840 176.600 0.017 0.000 1.050 75 K CA 2.023 58.327 56.287 0.029 0.000 0.934 75 K CB -0.811 31.712 32.500 0.037 0.000 0.718 75 K HN -0.037 nan 8.250 nan 0.000 0.443 76 A N 0.822 123.688 122.820 0.077 0.000 1.892 76 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 76 A C 2.442 179.899 177.584 -0.212 0.000 1.188 76 A CA 2.239 54.333 52.037 0.095 0.000 0.631 76 A CB -1.527 17.674 19.000 0.336 0.000 0.822 76 A HN 0.647 nan 8.150 nan 0.000 0.447 77 G N -0.301 108.290 108.800 -0.349 0.000 2.476 77 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 77 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 77 G C 1.215 175.865 174.900 -0.417 0.000 1.164 77 G CA 1.229 45.787 45.100 -0.903 0.000 0.768 77 G HN 0.512 nan 8.290 nan 0.000 0.560 78 D N 0.579 120.871 120.400 -0.180 0.000 2.178 78 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 78 D C 2.441 178.683 176.300 -0.096 0.000 0.974 78 D CA 0.880 54.818 54.000 -0.103 0.000 0.841 78 D CB -0.104 40.664 40.800 -0.054 0.000 0.953 78 D HN 0.511 nan 8.370 nan 0.000 0.478 79 E N 0.024 120.171 120.200 -0.089 0.000 2.072 79 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 79 E C 1.957 178.518 176.600 -0.065 0.000 0.985 79 E CA 0.330 56.697 56.400 -0.055 0.000 0.801 79 E CB -0.225 29.468 29.700 -0.012 0.000 0.750 79 E HN 0.210 nan 8.360 nan 0.000 0.452 80 F N 1.761 121.560 119.950 -0.250 0.000 2.095 80 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 80 F C 2.104 177.807 175.800 -0.161 0.000 1.104 80 F CA 1.225 59.091 58.000 -0.224 0.000 1.232 80 F CB -0.282 38.460 39.000 -0.430 0.000 0.987 80 F HN -0.213 nan 8.300 nan 0.000 0.475 81 V N 0.533 120.341 119.914 -0.176 0.000 2.307 81 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 81 V C 2.769 178.743 176.094 -0.199 0.000 1.045 81 V CA 2.374 64.558 62.300 -0.193 0.000 1.024 81 V CB -1.720 30.057 31.823 -0.077 0.000 0.651 81 V HN 0.529 nan 8.190 nan 0.000 0.449 82 E N 0.716 120.829 120.200 -0.145 0.000 2.038 82 E HA -0.349 4.001 4.350 -0.000 0.000 0.195 82 E C 2.248 178.766 176.600 -0.136 0.000 1.000 82 E CA 2.077 58.409 56.400 -0.114 0.000 0.803 82 E CB -0.656 28.997 29.700 -0.079 0.000 0.750 82 E HN 0.689 nan 8.360 nan 0.000 0.448 83 K N -0.348 119.954 120.400 -0.163 0.000 2.020 83 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 83 K C 2.521 179.001 176.600 -0.200 0.000 1.050 83 K CA 2.119 58.309 56.287 -0.162 0.000 0.929 83 K CB -0.582 31.819 32.500 -0.165 0.000 0.714 83 K HN 0.415 nan 8.250 nan 0.000 0.443 84 T N 2.119 116.482 114.554 -0.318 0.000 2.708 84 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 84 T C 1.713 176.306 174.700 -0.178 0.000 1.037 84 T CA 1.127 63.050 62.100 -0.296 0.000 1.146 84 T CB -0.083 68.515 68.868 -0.449 0.000 0.865 84 T HN 0.100 nan 8.240 nan 0.000 0.435 85 L N 1.932 123.060 121.223 -0.157 0.000 2.083 85 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 85 L C 2.802 179.620 176.870 -0.086 0.000 1.083 85 L CA 1.941 56.717 54.840 -0.105 0.000 0.752 85 L CB -1.715 40.291 42.059 -0.088 0.000 0.899 85 L HN 0.435 nan 8.230 nan 0.000 0.433 86 S N -2.189 113.459 115.700 -0.087 0.000 2.555 86 S HA -0.084 4.386 4.470 -0.000 0.000 0.230 86 S C 1.413 175.977 174.600 -0.060 0.000 0.978 86 S CA 0.936 59.097 58.200 -0.065 0.000 0.934 86 S CB -0.490 62.674 63.200 -0.060 0.000 0.766 86 S HN 0.401 nan 8.310 nan 0.000 0.533 87 T N 1.836 116.345 114.554 -0.074 0.000 3.163 87 T HA 0.436 4.786 4.350 -0.000 0.000 0.252 87 T C 0.158 174.819 174.700 -0.065 0.000 1.056 87 T CA -0.103 61.959 62.100 -0.064 0.000 0.947 87 T CB -0.308 68.519 68.868 -0.068 0.000 1.016 87 T HN 0.411 nan 8.240 nan 0.000 0.554 88 I N 1.916 122.448 120.570 -0.064 0.000 2.410 88 I HA 0.605 4.775 4.170 -0.000 0.000 0.286 88 I C 0.010 176.096 176.117 -0.052 0.000 1.009 88 I CA -1.034 60.228 61.300 -0.063 0.000 1.111 88 I CB 1.489 39.450 38.000 -0.065 0.000 1.262 88 I HN 0.069 nan 8.210 nan 0.000 0.443 89 A N 4.420 127.211 122.820 -0.047 0.000 2.281 89 A HA 0.922 5.242 4.320 -0.000 0.000 0.329 89 A C -0.049 177.515 177.584 -0.034 0.000 1.122 89 A CA -0.416 51.602 52.037 -0.031 0.000 0.850 89 A CB 1.307 20.300 19.000 -0.011 0.000 1.207 89 A HN 0.680 nan 8.150 nan 0.000 0.495 90 T N -1.903 112.634 114.554 -0.027 0.000 2.906 90 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 90 T C -0.490 174.196 174.700 -0.025 0.000 1.061 90 T CA -0.332 61.750 62.100 -0.031 0.000 1.000 90 T CB 1.517 70.365 68.868 -0.033 0.000 1.103 90 T HN 1.494 nan 8.240 nan 0.000 0.486 91 S N -0.040 115.643 115.700 -0.029 0.000 2.537 91 S HA 0.556 5.026 4.470 -0.000 0.000 0.271 91 S C 0.547 175.127 174.600 -0.034 0.000 1.148 91 S CA -0.074 58.110 58.200 -0.026 0.000 0.868 91 S CB 1.513 64.701 63.200 -0.020 0.000 1.115 91 S HN 1.217 nan 8.310 nan 0.000 0.461 92 T N -0.565 113.970 114.554 -0.031 0.000 3.069 92 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 92 T C -0.055 174.623 174.700 -0.037 0.000 1.053 92 T CA 0.178 62.258 62.100 -0.034 0.000 0.964 92 T CB -0.241 68.610 68.868 -0.029 0.000 1.005 92 T HN 0.463 nan 8.240 nan 0.000 0.532 93 D N 0.730 121.109 120.400 -0.034 0.000 2.438 93 D HA 0.673 5.312 4.640 -0.000 0.000 0.257 93 D C 1.258 177.534 176.300 -0.040 0.000 1.148 93 D CA -0.295 53.684 54.000 -0.034 0.000 0.902 93 D CB 0.935 41.721 40.800 -0.023 0.000 1.062 93 D HN 0.082 nan 8.370 nan 0.000 0.518 94 A N 3.418 126.201 122.820 -0.062 0.000 1.903 94 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 94 A C 2.248 179.796 177.584 -0.061 0.000 1.191 94 A CA 2.091 54.078 52.037 -0.083 0.000 0.638 94 A CB -0.839 18.077 19.000 -0.139 0.000 0.823 94 A HN 0.650 nan 8.150 nan 0.000 0.451 95 A N 0.210 123.002 122.820 -0.046 0.000 1.948 95 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 95 A C 2.434 180.025 177.584 0.012 0.000 1.177 95 A CA 2.536 54.564 52.037 -0.015 0.000 0.636 95 A CB -1.041 17.956 19.000 -0.006 0.000 0.815 95 A HN 1.189 nan 8.150 nan 0.000 0.449 96 S N -1.136 114.566 115.700 0.004 0.000 2.515 96 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 96 S C 1.337 175.947 174.600 0.016 0.000 0.987 96 S CA 1.104 59.311 58.200 0.012 0.000 0.936 96 S CB -0.093 63.105 63.200 -0.003 0.000 0.766 96 S HN 0.255 nan 8.310 nan 0.000 0.528 97 V N 1.398 121.321 119.914 0.015 0.000 3.085 97 V HA 0.088 4.208 4.120 -0.000 0.000 0.245 97 V C 2.295 178.410 176.094 0.034 0.000 1.114 97 V CA 0.863 63.179 62.300 0.026 0.000 1.108 97 V CB 0.399 32.239 31.823 0.027 0.000 0.798 97 V HN 0.588 nan 8.190 nan 0.000 0.471 98 V N -1.800 118.131 119.914 0.029 0.000 3.510 98 V HA -0.065 4.055 4.120 -0.000 0.000 0.270 98 V C 2.222 178.354 176.094 0.064 0.000 1.201 98 V CA 1.454 63.773 62.300 0.032 0.000 1.166 98 V CB -1.313 30.513 31.823 0.005 0.000 0.825 98 V HN 0.650 nan 8.190 nan 0.000 0.484 99 H N 1.598 120.659 119.070 -0.016 0.000 2.426 99 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 99 H C 1.756 177.082 175.328 -0.004 0.000 1.107 99 H CA 2.083 58.129 56.048 -0.004 0.000 1.298 99 H CB 0.200 29.955 29.762 -0.012 0.000 1.377 99 H HN 0.616 nan 8.280 nan 0.000 0.519 100 S N -0.164 115.628 115.700 0.153 0.000 3.031 100 S HA 0.104 4.574 4.470 -0.000 0.000 0.253 100 S C 0.039 174.617 174.600 -0.038 0.000 0.996 100 S CA -0.104 58.161 58.200 0.109 0.000 1.098 100 S CB -0.069 63.219 63.200 0.147 0.000 1.042 100 S HN 0.415 nan 8.310 nan 0.000 0.593 101 T N 0.850 115.349 114.554 -0.091 0.000 2.899 101 T HA 0.206 4.556 4.350 -0.000 0.000 0.295 101 T C 0.680 175.378 174.700 -0.002 0.000 1.033 101 T CA -0.041 62.036 62.100 -0.038 0.000 1.084 101 T CB 0.609 69.549 68.868 0.121 0.000 0.979 101 T HN 0.192 nan 8.240 nan 0.000 0.532 102 D N 1.501 121.956 120.400 0.092 0.000 2.271 102 D HA 0.146 4.786 4.640 -0.000 0.000 0.206 102 D C 0.221 176.468 176.300 -0.088 0.000 0.967 102 D CA 0.494 54.495 54.000 0.002 0.000 0.867 102 D CB 0.230 41.096 40.800 0.110 0.000 0.960 102 D HN 0.292 nan 8.370 nan 0.000 0.509 103 L N 0.157 121.343 121.223 -0.061 0.000 2.513 103 L HA 0.367 4.707 4.340 -0.000 0.000 0.261 103 L C -1.767 175.064 176.870 -0.065 0.000 0.945 103 L CA -0.772 54.008 54.840 -0.102 0.000 0.848 103 L CB 2.462 44.340 42.059 -0.301 0.000 1.334 103 L HN -0.341 nan 8.230 nan 0.000 0.407 104 V N 5.059 124.951 119.914 -0.035 0.000 2.409 104 V HA 0.624 4.744 4.120 -0.000 0.000 0.291 104 V C -0.578 175.474 176.094 -0.070 0.000 1.020 104 V CA -0.615 61.614 62.300 -0.119 0.000 0.848 104 V CB 1.770 33.384 31.823 -0.348 0.000 0.990 104 V HN 0.549 nan 8.190 nan 0.000 0.430 105 V N 4.381 124.262 119.914 -0.055 0.000 2.384 105 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 105 V C -0.025 176.070 176.094 0.002 0.000 1.020 105 V CA -0.563 61.750 62.300 0.023 0.000 0.850 105 V CB 1.771 33.629 31.823 0.059 0.000 0.987 105 V HN 0.875 nan 8.190 nan 0.000 0.436 106 E N 4.157 124.412 120.200 0.091 0.000 2.179 106 E HA 0.706 5.055 4.350 -0.000 0.000 0.275 106 E C -0.607 176.047 176.600 0.090 0.000 0.945 106 E CA -0.671 55.775 56.400 0.076 0.000 0.792 106 E CB 2.016 31.855 29.700 0.232 0.000 1.125 106 E HN 0.740 nan 8.360 nan 0.000 0.397 107 A N 6.450 129.286 122.820 0.026 0.000 3.415 107 A HA 0.306 4.626 4.320 -0.000 0.000 0.244 107 A C -0.028 177.553 177.584 -0.005 0.000 0.988 107 A CA -0.541 51.506 52.037 0.017 0.000 0.991 107 A CB -0.652 18.331 19.000 -0.028 0.000 1.240 107 A HN 0.593 nan 8.150 nan 0.000 0.541 108 I N -2.627 117.951 120.570 0.014 0.000 3.660 108 I HA 0.727 4.896 4.170 -0.000 0.000 0.285 108 I C 0.664 176.778 176.117 -0.005 0.000 1.266 108 I CA -1.259 60.036 61.300 -0.008 0.000 0.987 108 I CB 0.904 38.896 38.000 -0.013 0.000 1.417 108 I HN -0.023 nan 8.210 nan 0.000 0.590 109 V N 2.080 121.979 119.914 -0.025 0.000 2.681 109 V HA -0.117 4.003 4.120 -0.000 0.000 0.306 109 V C 0.895 176.975 176.094 -0.024 0.000 1.077 109 V CA 0.341 62.612 62.300 -0.048 0.000 1.224 109 V CB 0.109 31.897 31.823 -0.058 0.000 0.879 109 V HN 0.897 nan 8.190 nan 0.000 0.494 110 E N 5.656 125.818 120.200 -0.062 0.000 3.187 110 E HA 0.021 4.371 4.350 -0.000 0.000 0.297 110 E C 0.015 176.643 176.600 0.047 0.000 1.515 110 E CA 0.342 56.745 56.400 0.005 0.000 1.641 110 E CB -0.722 28.963 29.700 -0.024 0.000 1.314 110 E HN 0.681 nan 8.360 nan 0.000 0.462 111 N N 2.025 120.755 118.700 0.050 0.000 2.443 111 N HA 0.047 4.787 4.740 -0.000 0.000 0.269 111 N C 0.440 176.006 175.510 0.094 0.000 0.985 111 N CA -0.369 52.724 53.050 0.072 0.000 0.921 111 N CB 1.081 39.586 38.487 0.030 0.000 1.195 111 N HN 0.230 nan 8.380 nan 0.000 0.492 112 L N 5.056 126.342 121.223 0.105 0.000 2.042 112 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 112 L C 2.382 179.304 176.870 0.086 0.000 1.076 112 L CA 1.840 56.738 54.840 0.096 0.000 0.749 112 L CB -0.512 41.593 42.059 0.077 0.000 0.893 112 L HN 0.666 nan 8.230 nan 0.000 0.432 113 K N -1.001 119.441 120.400 0.070 0.000 1.991 113 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 113 K C 1.926 178.567 176.600 0.068 0.000 1.049 113 K CA 2.297 58.620 56.287 0.060 0.000 0.932 113 K CB -0.287 32.241 32.500 0.046 0.000 0.717 113 K HN 0.209 nan 8.250 nan 0.000 0.441 114 V N 1.794 121.744 119.914 0.061 0.000 2.282 114 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 114 V C 2.350 178.496 176.094 0.087 0.000 1.057 114 V CA 2.159 64.491 62.300 0.054 0.000 1.032 114 V CB -0.529 31.314 31.823 0.034 0.000 0.645 114 V HN 0.394 nan 8.190 nan 0.000 0.447 115 K N 0.166 120.644 120.400 0.130 0.000 2.009 115 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 115 K C 2.037 178.822 176.600 0.307 0.000 1.049 115 K CA 2.106 58.535 56.287 0.237 0.000 0.929 115 K CB -0.434 32.226 32.500 0.268 0.000 0.714 115 K HN 0.597 nan 8.250 nan 0.000 0.440 116 N N 0.603 119.431 118.700 0.213 0.000 2.036 116 N HA -0.238 4.502 4.740 -0.000 0.000 0.195 116 N C 1.974 177.591 175.510 0.179 0.000 1.037 116 N CA 1.120 54.285 53.050 0.192 0.000 0.855 116 N CB -0.096 38.452 38.487 0.103 0.000 1.033 116 N HN 0.297 nan 8.380 nan 0.000 0.423 117 E N 1.037 121.307 120.200 0.117 0.000 2.070 117 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 117 E C 2.102 178.749 176.600 0.077 0.000 1.004 117 E CA 0.927 57.376 56.400 0.082 0.000 0.805 117 E CB -0.051 29.679 29.700 0.050 0.000 0.744 117 E HN 0.179 nan 8.360 nan 0.000 0.451 118 L N 0.296 121.555 121.223 0.060 0.000 1.970 118 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 118 L C 2.188 179.016 176.870 -0.070 0.000 1.071 118 L CA 1.929 56.739 54.840 -0.049 0.000 0.751 118 L CB -0.911 41.071 42.059 -0.130 0.000 0.889 118 L HN 0.182 nan 8.230 nan 0.000 0.432 119 F N 0.109 120.101 119.950 0.070 0.000 2.171 119 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 119 F C 2.586 178.514 175.800 0.213 0.000 1.090 119 F CA 1.863 59.954 58.000 0.151 0.000 1.293 119 F CB -0.528 38.666 39.000 0.325 0.000 1.013 119 F HN 0.141 nan 8.300 nan 0.000 0.486 120 K N 0.565 121.152 120.400 0.313 0.000 2.063 120 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 120 K C 2.400 179.098 176.600 0.164 0.000 1.048 120 K CA 1.496 57.910 56.287 0.212 0.000 0.928 120 K CB -0.132 32.451 32.500 0.137 0.000 0.713 120 K HN 0.137 nan 8.250 nan 0.000 0.442 121 R N 0.567 121.135 120.500 0.114 0.000 2.062 121 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 121 R C 2.357 178.707 176.300 0.084 0.000 1.136 121 R CA 1.314 57.456 56.100 0.071 0.000 0.948 121 R CB -0.243 30.073 30.300 0.026 0.000 0.845 121 R HN 0.219 nan 8.270 nan 0.000 0.430 122 L N 0.798 122.061 121.223 0.067 0.000 2.191 122 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 122 L C 2.042 179.107 176.870 0.325 0.000 1.103 122 L CA 1.221 56.107 54.840 0.077 0.000 0.769 122 L CB -0.512 41.429 42.059 -0.197 0.000 0.908 122 L HN 0.316 nan 8.230 nan 0.000 0.438 123 D N 0.662 121.325 120.400 0.437 0.000 2.182 123 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 123 D C 1.986 178.384 176.300 0.163 0.000 0.986 123 D CA 1.318 55.539 54.000 0.369 0.000 0.847 123 D CB 0.151 41.122 40.800 0.285 0.000 0.942 123 D HN 0.208 nan 8.370 nan 0.000 0.467 124 K N -0.766 119.713 120.400 0.132 0.000 2.366 124 K HA 0.054 4.374 4.320 -0.000 0.000 0.198 124 K C 1.827 178.460 176.600 0.056 0.000 1.044 124 K CA 0.376 56.706 56.287 0.072 0.000 0.973 124 K CB 0.386 32.923 32.500 0.061 0.000 0.767 124 K HN 0.031 nan 8.250 nan 0.000 0.475 125 R N 0.402 120.950 120.500 0.080 0.000 2.167 125 R HA 0.221 4.561 4.340 -0.000 0.000 0.201 125 R C 0.772 177.087 176.300 0.026 0.000 1.024 125 R CA 0.245 56.376 56.100 0.052 0.000 1.053 125 R CB -0.325 30.012 30.300 0.061 0.000 0.987 125 R HN 0.038 nan 8.270 nan 0.000 0.493 126 A N 1.895 124.779 122.820 0.106 0.000 2.498 126 A HA 0.461 4.781 4.320 -0.000 0.000 0.239 126 A C 0.506 178.065 177.584 -0.042 0.000 1.068 126 A CA 0.306 52.398 52.037 0.090 0.000 0.766 126 A CB 0.077 19.277 19.000 0.334 0.000 1.003 126 A HN 0.366 nan 8.150 nan 0.000 0.497 127 A N 0.722 123.489 122.820 -0.087 0.000 2.433 127 A HA 0.209 4.529 4.320 -0.000 0.000 0.250 127 A C 1.293 178.845 177.584 -0.053 0.000 1.113 127 A CA 0.678 52.671 52.037 -0.073 0.000 0.794 127 A CB -0.107 18.941 19.000 0.079 0.000 1.067 127 A HN 1.038 nan 8.150 nan 0.000 0.510 128 E N -0.374 119.846 120.200 0.033 0.000 2.051 128 E HA -0.257 4.093 4.350 -0.000 0.000 0.192 128 E C 1.658 178.266 176.600 0.014 0.000 0.991 128 E CA 1.570 57.979 56.400 0.015 0.000 0.799 128 E CB -0.282 29.442 29.700 0.040 0.000 0.748 128 E HN 0.908 nan 8.360 nan 0.000 0.449 129 H N -0.216 118.827 119.070 -0.045 0.000 2.524 129 H HA 0.035 4.591 4.556 -0.000 0.000 0.282 129 H C 0.220 175.530 175.328 -0.030 0.000 1.016 129 H CA 0.982 57.011 56.048 -0.032 0.000 1.270 129 H CB -1.086 28.666 29.762 -0.016 0.000 1.394 129 H HN -0.109 nan 8.280 nan 0.000 0.568 130 T N 3.003 117.185 114.554 -0.619 0.000 2.866 130 T HA 0.162 4.512 4.350 -0.000 0.000 0.293 130 T C 0.714 175.300 174.700 -0.190 0.000 1.005 130 T CA 0.185 62.038 62.100 -0.410 0.000 1.162 130 T CB 0.500 69.260 68.868 -0.180 0.000 0.968 130 T HN 0.213 nan 8.240 nan 0.000 0.530 131 I N 3.683 124.210 120.570 -0.070 0.000 2.385 131 I HA 0.382 4.552 4.170 -0.000 0.000 0.294 131 I C -0.379 175.877 176.117 0.231 0.000 0.988 131 I CA -0.715 60.578 61.300 -0.010 0.000 1.265 131 I CB 0.967 38.944 38.000 -0.039 0.000 1.388 131 I HN 0.400 nan 8.210 nan 0.000 0.480 132 F N 4.170 124.008 119.950 -0.186 0.000 2.443 132 F HA 0.737 5.264 4.527 -0.000 0.000 0.335 132 F C 0.349 175.750 175.800 -0.665 0.000 1.104 132 F CA -1.353 56.477 58.000 -0.284 0.000 1.013 132 F CB 1.687 40.541 39.000 -0.243 0.000 1.136 132 F HN 0.391 nan 8.300 nan 0.000 0.470 133 A N 1.725 124.389 122.820 -0.261 0.000 2.486 133 A HA 0.659 4.979 4.320 -0.000 0.000 0.300 133 A C -0.999 176.540 177.584 -0.075 0.000 1.048 133 A CA -0.647 51.219 52.037 -0.286 0.000 0.696 133 A CB 1.910 20.869 19.000 -0.067 0.000 1.278 133 A HN 0.581 nan 8.150 nan 0.000 0.405 134 S N -0.060 115.622 115.700 -0.029 0.000 2.537 134 S HA 0.448 4.918 4.470 -0.000 0.000 0.301 134 S C 0.430 175.145 174.600 0.193 0.000 1.092 134 S CA -0.450 57.844 58.200 0.156 0.000 1.048 134 S CB 1.128 64.454 63.200 0.209 0.000 1.053 134 S HN 0.804 nan 8.310 nan 0.000 0.501 135 N N 2.062 120.891 118.700 0.215 0.000 2.230 135 N HA 0.096 4.836 4.740 -0.000 0.000 0.202 135 N C 0.320 175.991 175.510 0.267 0.000 1.119 135 N CA 0.012 53.194 53.050 0.220 0.000 0.851 135 N CB 0.383 38.968 38.487 0.163 0.000 0.990 135 N HN 0.567 nan 8.380 nan 0.000 0.497 136 T N -1.106 113.619 114.554 0.285 0.000 2.946 136 T HA 0.006 4.355 4.350 -0.000 0.000 0.312 136 T C 0.998 175.942 174.700 0.407 0.000 1.066 136 T CA 0.431 62.701 62.100 0.284 0.000 1.138 136 T CB 0.531 69.549 68.868 0.249 0.000 1.014 136 T HN 0.223 nan 8.240 nan 0.000 0.544 137 S N 1.948 117.814 115.700 0.277 0.000 2.444 137 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 137 S C 1.437 175.980 174.600 -0.095 0.000 1.054 137 S CA 0.432 58.738 58.200 0.176 0.000 0.947 137 S CB 0.225 63.558 63.200 0.222 0.000 0.850 137 S HN 0.904 nan 8.310 nan 0.000 0.527 138 S N 1.565 117.249 115.700 -0.026 0.000 2.560 138 S HA 0.609 5.079 4.470 -0.000 0.000 0.227 138 S C -0.331 174.257 174.600 -0.020 0.000 1.280 138 S CA -0.568 57.578 58.200 -0.090 0.000 1.260 138 S CB -0.646 62.408 63.200 -0.243 0.000 1.002 138 S HN 0.237 nan 8.310 nan 0.000 0.509 139 L N 0.541 121.779 121.223 0.025 0.000 2.434 139 L HA 0.457 4.797 4.340 -0.000 0.000 0.260 139 L C -0.560 176.369 176.870 0.100 0.000 0.983 139 L CA -0.888 53.994 54.840 0.071 0.000 0.820 139 L CB 2.324 44.451 42.059 0.113 0.000 1.361 139 L HN 0.222 nan 8.230 nan 0.000 0.410 140 Q N 2.552 122.399 119.800 0.079 0.000 2.324 140 Q HA 0.189 4.529 4.340 -0.000 0.000 0.257 140 Q C 0.903 176.955 176.000 0.087 0.000 1.080 140 Q CA -0.397 55.459 55.803 0.089 0.000 0.907 140 Q CB 1.265 30.029 28.738 0.044 0.000 1.274 140 Q HN 0.468 nan 8.270 nan 0.000 0.434 141 I N 1.907 122.573 120.570 0.160 0.000 2.300 141 I HA -0.323 3.847 4.170 -0.000 0.000 0.252 141 I C 1.808 177.889 176.117 -0.060 0.000 1.119 141 I CA 1.629 63.006 61.300 0.127 0.000 1.384 141 I CB -1.206 36.913 38.000 0.198 0.000 1.062 141 I HN 0.621 nan 8.210 nan 0.000 0.426 142 T N 0.364 114.896 114.554 -0.037 0.000 2.777 142 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 142 T C 1.828 176.442 174.700 -0.143 0.000 1.040 142 T CA 1.445 63.484 62.100 -0.102 0.000 1.141 142 T CB -0.216 68.627 68.868 -0.041 0.000 0.868 142 T HN 0.269 nan 8.240 nan 0.000 0.444 143 S N 0.548 116.198 115.700 -0.083 0.000 2.641 143 S HA 0.157 4.627 4.470 -0.000 0.000 0.239 143 S C 1.446 175.978 174.600 -0.114 0.000 0.972 143 S CA 0.476 58.633 58.200 -0.072 0.000 0.954 143 S CB -0.401 62.787 63.200 -0.021 0.000 0.767 143 S HN 0.469 nan 8.310 nan 0.000 0.539 144 I N -0.619 119.805 120.570 -0.245 0.000 4.228 144 I HA 0.163 4.333 4.170 -0.000 0.000 0.298 144 I C 2.307 177.991 176.117 -0.721 0.000 1.206 144 I CA 0.439 61.528 61.300 -0.350 0.000 1.322 144 I CB -0.414 37.408 38.000 -0.297 0.000 1.411 144 I HN 0.194 nan 8.210 nan 0.000 0.454 145 A N 1.395 123.553 122.820 -1.103 0.000 1.933 145 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 145 A C 1.836 179.145 177.584 -0.459 0.000 1.175 145 A CA 1.733 53.038 52.037 -1.219 0.000 0.628 145 A CB -0.623 17.868 19.000 -0.849 0.000 0.814 145 A HN 0.406 nan 8.150 nan 0.000 0.444 146 N N 0.323 118.845 118.700 -0.295 0.000 2.520 146 N HA -0.026 4.714 4.740 -0.000 0.000 0.185 146 N C 1.484 176.939 175.510 -0.092 0.000 1.068 146 N CA 1.017 53.980 53.050 -0.146 0.000 0.911 146 N CB -0.309 38.116 38.487 -0.102 0.000 0.961 146 N HN 0.495 nan 8.380 nan 0.000 0.446 147 A N 0.305 123.064 122.820 -0.101 0.000 2.239 147 A HA 0.015 4.335 4.320 -0.000 0.000 0.209 147 A C 1.260 178.873 177.584 0.049 0.000 1.171 147 A CA 0.785 52.818 52.037 -0.006 0.000 0.768 147 A CB -0.212 18.807 19.000 0.032 0.000 0.790 147 A HN 0.386 nan 8.150 nan 0.000 0.478 148 T N -5.149 109.419 114.554 0.023 0.000 2.742 148 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 148 T C 0.337 175.047 174.700 0.017 0.000 1.025 148 T CA 0.368 62.514 62.100 0.077 0.000 1.020 148 T CB 1.331 70.306 68.868 0.178 0.000 1.317 148 T HN 0.345 nan 8.240 nan 0.000 0.538 149 T N -2.409 112.153 114.554 0.014 0.000 3.228 149 T HA 0.327 4.676 4.350 -0.000 0.000 0.278 149 T C 0.858 175.540 174.700 -0.029 0.000 1.014 149 T CA -0.537 61.557 62.100 -0.010 0.000 0.904 149 T CB -0.230 68.635 68.868 -0.006 0.000 1.110 149 T HN 0.661 nan 8.240 nan 0.000 0.541 150 R N 0.472 120.950 120.500 -0.037 0.000 2.507 150 R HA 0.232 4.572 4.340 -0.000 0.000 0.298 150 R C 1.214 177.511 176.300 -0.005 0.000 0.999 150 R CA -0.050 56.002 56.100 -0.081 0.000 1.082 150 R CB -0.006 30.144 30.300 -0.250 0.000 1.246 150 R HN 0.273 nan 8.270 nan 0.000 0.553 151 Q N 0.814 120.617 119.800 0.006 0.000 2.242 151 Q HA -0.251 4.089 4.340 -0.000 0.000 0.211 151 Q C 1.329 177.364 176.000 0.057 0.000 0.992 151 Q CA 2.292 58.108 55.803 0.023 0.000 0.889 151 Q CB -0.095 28.627 28.738 -0.027 0.000 0.913 151 Q HN 0.529 nan 8.270 nan 0.000 0.422 152 D N -0.328 120.088 120.400 0.027 0.000 2.269 152 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 152 D C 0.857 177.182 176.300 0.042 0.000 0.963 152 D CA 0.775 54.794 54.000 0.031 0.000 0.864 152 D CB -0.024 40.782 40.800 0.011 0.000 0.936 152 D HN 0.144 nan 8.370 nan 0.000 0.505 153 R N -0.913 119.602 120.500 0.025 0.000 2.609 153 R HA 0.286 4.626 4.340 -0.000 0.000 0.326 153 R C -0.946 175.377 176.300 0.037 0.000 1.090 153 R CA -0.390 55.709 56.100 -0.002 0.000 1.072 153 R CB -0.105 30.139 30.300 -0.095 0.000 1.330 153 R HN 0.035 nan 8.270 nan 0.000 0.572 154 F N 0.332 120.267 119.950 -0.026 0.000 2.482 154 F HA 0.762 5.289 4.527 -0.000 0.000 0.331 154 F C -0.413 175.392 175.800 0.009 0.000 1.115 154 F CA -1.177 56.825 58.000 0.003 0.000 0.955 154 F CB 1.321 40.300 39.000 -0.034 0.000 1.136 154 F HN 0.045 nan 8.300 nan 0.000 0.452 155 A N 2.861 125.728 122.820 0.079 0.000 2.568 155 A HA 0.832 5.152 4.320 -0.000 0.000 0.291 155 A C -1.046 176.573 177.584 0.059 0.000 1.159 155 A CA -0.411 51.708 52.037 0.136 0.000 0.679 155 A CB 0.866 19.909 19.000 0.072 0.000 1.285 155 A HN 1.087 nan 8.150 nan 0.000 0.428 156 G N -0.986 107.836 108.800 0.037 0.000 2.388 156 G HA2 0.614 4.574 3.960 -0.000 0.000 0.330 156 G HA3 0.614 4.574 3.960 -0.000 0.000 0.330 156 G C -1.599 173.260 174.900 -0.068 0.000 1.142 156 G CA -0.337 44.758 45.100 -0.009 0.000 0.908 156 G HN 1.117 nan 8.290 nan 0.000 0.473 157 L N 2.295 123.506 121.223 -0.020 0.000 2.529 157 L HA 0.335 4.675 4.340 -0.000 0.000 0.258 157 L C -0.675 176.162 176.870 -0.056 0.000 1.032 157 L CA -0.748 54.046 54.840 -0.077 0.000 0.899 157 L CB 1.008 43.097 42.059 0.050 0.000 1.174 157 L HN 0.688 nan 8.230 nan 0.000 0.458 158 H N 4.336 123.251 119.070 -0.258 0.000 2.640 158 H HA 0.347 4.903 4.556 -0.000 0.000 0.297 158 H C -1.166 173.918 175.328 -0.405 0.000 1.073 158 H CA -0.155 55.778 56.048 -0.193 0.000 1.305 158 H CB 0.544 30.252 29.762 -0.089 0.000 1.404 158 H HN 0.393 nan 8.280 nan 0.000 0.459 159 F N 4.161 123.787 119.950 -0.540 0.000 2.411 159 F HA 0.359 4.886 4.527 -0.000 0.000 0.324 159 F C -0.226 175.093 175.800 -0.802 0.000 1.086 159 F CA -0.581 57.174 58.000 -0.408 0.000 1.028 159 F CB 0.829 39.721 39.000 -0.179 0.000 1.284 159 F HN 0.360 nan 8.300 nan 0.000 0.501 160 F N 0.189 120.212 119.950 0.122 0.000 2.520 160 F HA 0.317 4.844 4.527 -0.000 0.000 0.322 160 F C -0.080 175.771 175.800 0.085 0.000 1.103 160 F CA -1.194 56.850 58.000 0.074 0.000 0.926 160 F CB 1.328 40.387 39.000 0.099 0.000 1.154 160 F HN 0.302 nan 8.300 nan 0.000 0.453 161 N N 2.892 121.719 118.700 0.212 0.000 2.497 161 N HA 0.348 5.088 4.740 -0.000 0.000 0.271 161 N C -2.858 172.775 175.510 0.206 0.000 1.142 161 N CA -1.331 51.806 53.050 0.144 0.000 0.965 161 N CB 0.691 39.214 38.487 0.060 0.000 1.077 161 N HN 0.170 nan 8.380 nan 0.000 0.462 162 P HA 0.092 nan 4.420 nan 0.000 0.282 162 P C 0.646 178.009 177.300 0.105 0.000 1.262 162 P CA -0.562 62.600 63.100 0.104 0.000 0.773 162 P CB 1.129 32.888 31.700 0.098 0.000 0.879 163 V N 6.412 126.366 119.914 0.067 0.000 2.324 163 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 163 V C -0.434 175.703 176.094 0.072 0.000 1.060 163 V CA 2.177 64.519 62.300 0.070 0.000 1.042 163 V CB -2.091 29.697 31.823 -0.059 0.000 0.650 163 V HN 0.677 nan 8.190 nan 0.000 0.450 164 P HA -0.030 nan 4.420 nan 0.000 0.230 164 P C 1.507 178.851 177.300 0.072 0.000 1.158 164 P CA 1.110 64.241 63.100 0.052 0.000 0.769 164 P CB 0.239 31.964 31.700 0.041 0.000 0.807 165 V N -0.663 119.301 119.914 0.083 0.000 2.599 165 V HA 0.051 4.171 4.120 -0.000 0.000 0.237 165 V C 1.571 177.720 176.094 0.092 0.000 1.081 165 V CA 0.737 63.086 62.300 0.082 0.000 1.107 165 V CB -0.697 31.175 31.823 0.083 0.000 0.808 165 V HN -0.015 nan 8.190 nan 0.000 0.486 166 M N 1.952 121.625 119.600 0.122 0.000 2.356 166 M HA 0.095 4.575 4.480 -0.000 0.000 0.348 166 M C 0.923 177.307 176.300 0.141 0.000 1.595 166 M CA 0.508 55.888 55.300 0.134 0.000 1.095 166 M CB 0.219 32.949 32.600 0.218 0.000 1.963 166 M HN 0.165 nan 8.290 nan 0.000 0.459 167 K N 1.865 122.320 120.400 0.093 0.000 2.418 167 K HA 0.132 4.452 4.320 -0.000 0.000 0.195 167 K C 0.306 176.966 176.600 0.100 0.000 1.035 167 K CA 0.150 56.496 56.287 0.097 0.000 1.003 167 K CB -0.087 32.461 32.500 0.080 0.000 0.793 167 K HN 0.493 nan 8.250 nan 0.000 0.494 168 L N 0.679 121.945 121.223 0.073 0.000 2.371 168 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 168 L C -0.649 176.319 176.870 0.163 0.000 1.124 168 L CA -0.209 54.657 54.840 0.043 0.000 0.816 168 L CB 1.378 43.354 42.059 -0.138 0.000 1.129 168 L HN -0.224 nan 8.230 nan 0.000 0.448 169 V N 5.124 125.079 119.914 0.069 0.000 2.668 169 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 169 V C -0.883 175.202 176.094 -0.016 0.000 1.071 169 V CA -0.450 61.811 62.300 -0.065 0.000 0.894 169 V CB 1.988 33.590 31.823 -0.368 0.000 1.008 169 V HN 0.899 nan 8.190 nan 0.000 0.425 170 E N 5.119 125.349 120.200 0.050 0.000 2.089 170 E HA 0.376 4.726 4.350 -0.000 0.000 0.284 170 E C -0.783 175.740 176.600 -0.129 0.000 1.023 170 E CA -0.434 55.976 56.400 0.017 0.000 0.819 170 E CB 1.889 31.653 29.700 0.107 0.000 1.076 170 E HN 0.548 nan 8.360 nan 0.000 0.396 171 V N 5.750 125.609 119.914 -0.093 0.000 2.339 171 V HA 0.095 4.215 4.120 -0.000 0.000 0.261 171 V C 0.075 176.141 176.094 -0.048 0.000 1.058 171 V CA -0.451 61.798 62.300 -0.085 0.000 0.897 171 V CB 0.044 31.816 31.823 -0.084 0.000 1.052 171 V HN 0.587 nan 8.190 nan 0.000 0.480 172 I N 5.243 125.712 120.570 -0.167 0.000 2.301 172 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 172 I C 0.307 176.420 176.117 -0.007 0.000 1.046 172 I CA -0.084 61.100 61.300 -0.193 0.000 1.282 172 I CB 0.872 38.557 38.000 -0.526 0.000 1.409 172 I HN 0.585 nan 8.210 nan 0.000 0.484 173 K N 5.512 125.945 120.400 0.056 0.000 2.185 173 K HA 0.482 4.802 4.320 -0.000 0.000 0.269 173 K C 0.094 176.723 176.600 0.048 0.000 0.987 173 K CA -0.401 55.939 56.287 0.088 0.000 0.865 173 K CB 1.321 33.872 32.500 0.085 0.000 1.090 173 K HN 0.757 nan 8.250 nan 0.000 0.450 174 T N 0.268 114.858 114.554 0.060 0.000 2.936 174 T HA 0.371 4.721 4.350 -0.000 0.000 0.282 174 T C -1.462 173.248 174.700 0.016 0.000 1.003 174 T CA -1.722 60.401 62.100 0.038 0.000 1.005 174 T CB 1.289 70.180 68.868 0.038 0.000 1.097 174 T HN 0.448 nan 8.240 nan 0.000 0.532 175 P HA -0.118 nan 4.420 nan 0.000 0.217 175 P C 1.456 178.753 177.300 -0.004 0.000 1.148 175 P CA 1.415 64.511 63.100 -0.007 0.000 0.828 175 P CB -0.033 31.661 31.700 -0.009 0.000 0.783 176 M N -1.368 118.233 119.600 0.002 0.000 2.506 176 M HA 0.037 4.517 4.480 -0.000 0.000 0.260 176 M C 0.510 176.825 176.300 0.024 0.000 1.104 176 M CA 0.590 55.893 55.300 0.005 0.000 1.112 176 M CB -0.677 31.920 32.600 -0.004 0.000 1.401 176 M HN -0.209 nan 8.290 nan 0.000 0.473 177 T N 1.445 116.024 114.554 0.041 0.000 2.853 177 T HA 0.056 4.406 4.350 -0.000 0.000 0.298 177 T C 0.369 175.103 174.700 0.057 0.000 0.978 177 T CA -0.021 62.120 62.100 0.069 0.000 1.152 177 T CB 0.692 69.620 68.868 0.099 0.000 0.914 177 T HN 0.231 nan 8.240 nan 0.000 0.539 178 S N 1.840 117.579 115.700 0.065 0.000 2.573 178 S HA 0.007 4.477 4.470 -0.000 0.000 0.277 178 S C 1.411 176.069 174.600 0.097 0.000 1.346 178 S CA -0.462 57.775 58.200 0.061 0.000 1.034 178 S CB 0.927 64.161 63.200 0.056 0.000 0.879 178 S HN 0.768 nan 8.310 nan 0.000 0.528 179 Q N 3.217 123.064 119.800 0.078 0.000 2.083 179 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 179 Q C 2.042 178.150 176.000 0.181 0.000 0.969 179 Q CA 2.018 57.891 55.803 0.116 0.000 0.838 179 Q CB -0.366 28.405 28.738 0.055 0.000 0.900 179 Q HN 0.820 nan 8.270 nan 0.000 0.436 180 K N -0.921 119.548 120.400 0.114 0.000 2.063 180 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 180 K C 1.790 178.450 176.600 0.100 0.000 1.048 180 K CA 1.817 58.162 56.287 0.096 0.000 0.928 180 K CB -0.254 32.285 32.500 0.064 0.000 0.713 180 K HN 0.261 nan 8.250 nan 0.000 0.442 181 T N 0.683 115.299 114.554 0.103 0.000 2.821 181 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 181 T C 1.309 176.072 174.700 0.106 0.000 1.046 181 T CA 1.265 63.416 62.100 0.085 0.000 1.139 181 T CB -0.310 68.605 68.868 0.079 0.000 0.871 181 T HN 0.314 nan 8.240 nan 0.000 0.454 182 F N 2.186 122.150 119.950 0.023 0.000 2.075 182 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 182 F C 2.220 178.040 175.800 0.034 0.000 1.113 182 F CA 1.436 59.450 58.000 0.023 0.000 1.218 182 F CB -0.300 38.710 39.000 0.017 0.000 0.984 182 F HN 0.143 nan 8.300 nan 0.000 0.472 183 E N -0.753 119.479 120.200 0.053 0.000 2.265 183 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 183 E C 2.282 178.843 176.600 -0.066 0.000 0.996 183 E CA 1.004 57.376 56.400 -0.047 0.000 0.832 183 E CB -0.237 29.532 29.700 0.114 0.000 0.756 183 E HN 0.373 nan 8.360 nan 0.000 0.491 184 S N 0.413 116.099 115.700 -0.024 0.000 2.377 184 S HA -0.012 4.458 4.470 -0.000 0.000 0.223 184 S C 1.897 176.502 174.600 0.008 0.000 1.030 184 S CA 0.412 58.617 58.200 0.008 0.000 0.970 184 S CB 0.031 63.244 63.200 0.021 0.000 0.830 184 S HN 0.175 nan 8.310 nan 0.000 0.473 185 L N 0.985 122.176 121.223 -0.053 0.000 2.156 185 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 185 L C 2.402 179.235 176.870 -0.061 0.000 1.095 185 L CA 0.684 55.516 54.840 -0.013 0.000 0.770 185 L CB -0.487 41.532 42.059 -0.067 0.000 0.914 185 L HN 0.227 nan 8.230 nan 0.000 0.439 186 V N -0.163 119.601 119.914 -0.249 0.000 2.358 186 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 186 V C 2.092 178.140 176.094 -0.077 0.000 1.047 186 V CA 1.798 63.953 62.300 -0.241 0.000 1.035 186 V CB -0.449 31.139 31.823 -0.392 0.000 0.658 186 V HN 0.433 nan 8.190 nan 0.000 0.452 187 D N -0.415 119.972 120.400 -0.021 0.000 2.144 187 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 187 D C 1.899 178.276 176.300 0.130 0.000 0.984 187 D CA 1.262 55.291 54.000 0.050 0.000 0.834 187 D CB -0.292 40.550 40.800 0.069 0.000 0.955 187 D HN 0.458 nan 8.370 nan 0.000 0.465 188 F N 1.953 121.899 119.950 -0.006 0.000 2.146 188 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 188 F C 2.383 178.189 175.800 0.011 0.000 1.096 188 F CA 1.043 59.053 58.000 0.017 0.000 1.275 188 F CB -0.380 38.611 39.000 -0.014 0.000 1.008 188 F HN -0.190 nan 8.300 nan 0.000 0.480 189 S N 0.626 116.266 115.700 -0.100 0.000 2.359 189 S HA -0.225 4.244 4.470 -0.000 0.000 0.224 189 S C 1.941 176.459 174.600 -0.138 0.000 1.035 189 S CA 1.697 59.782 58.200 -0.192 0.000 1.018 189 S CB -0.360 62.771 63.200 -0.115 0.000 0.876 189 S HN 0.419 nan 8.310 nan 0.000 0.448 190 K N 1.336 121.694 120.400 -0.069 0.000 2.097 190 K HA 0.041 4.361 4.320 -0.000 0.000 0.205 190 K C 2.375 178.961 176.600 -0.024 0.000 1.050 190 K CA 1.076 57.337 56.287 -0.043 0.000 0.938 190 K CB -0.303 32.179 32.500 -0.029 0.000 0.718 190 K HN 0.341 nan 8.250 nan 0.000 0.442 191 A N 1.542 124.361 122.820 -0.001 0.000 1.972 191 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 191 A C 1.964 179.578 177.584 0.049 0.000 1.169 191 A CA 1.118 53.206 52.037 0.084 0.000 0.635 191 A CB -0.534 18.628 19.000 0.269 0.000 0.810 191 A HN 0.178 nan 8.150 nan 0.000 0.446 192 L N -1.076 120.061 121.223 -0.143 0.000 2.610 192 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 192 L C 1.699 178.550 176.870 -0.031 0.000 1.149 192 L CA 0.545 55.295 54.840 -0.150 0.000 0.872 192 L CB -0.488 41.382 42.059 -0.314 0.000 0.992 192 L HN 0.608 nan 8.230 nan 0.000 0.447 193 G N -0.194 108.598 108.800 -0.013 0.000 2.143 193 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 193 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 193 G C 0.343 175.255 174.900 0.019 0.000 0.991 193 G CA 0.063 45.169 45.100 0.011 0.000 0.689 193 G HN 0.190 nan 8.290 nan 0.000 0.522 194 K N -0.298 120.107 120.400 0.008 0.000 2.240 194 K HA 0.565 4.885 4.320 -0.000 0.000 0.237 194 K C -0.310 176.332 176.600 0.070 0.000 1.027 194 K CA -0.756 55.559 56.287 0.047 0.000 0.937 194 K CB 0.878 33.401 32.500 0.039 0.000 1.171 194 K HN 0.437 nan 8.250 nan 0.000 0.479 195 H N 1.868 120.927 119.070 -0.018 0.000 2.887 195 H HA 0.273 4.829 4.556 -0.000 0.000 0.300 195 H C -2.314 172.995 175.328 -0.030 0.000 1.038 195 H CA -1.995 54.041 56.048 -0.021 0.000 1.352 195 H CB 1.412 31.167 29.762 -0.012 0.000 1.473 195 H HN 0.186 nan 8.280 nan 0.000 0.503 196 P HA 0.051 nan 4.420 nan 0.000 0.280 196 P C -0.631 176.733 177.300 0.107 0.000 1.244 196 P CA -0.264 62.879 63.100 0.071 0.000 0.784 196 P CB 2.191 33.877 31.700 -0.024 0.000 0.913 197 V N -0.211 119.729 119.914 0.044 0.000 3.001 197 V HA 0.756 4.876 4.120 -0.000 0.000 0.314 197 V C -0.209 175.934 176.094 0.082 0.000 1.099 197 V CA -1.030 61.303 62.300 0.055 0.000 0.989 197 V CB 1.633 33.455 31.823 -0.001 0.000 1.040 197 V HN 0.597 nan 8.190 nan 0.000 0.434 198 S N 0.800 116.572 115.700 0.121 0.000 2.501 198 S HA 0.808 5.277 4.470 -0.000 0.000 0.301 198 S C -0.704 173.941 174.600 0.076 0.000 1.096 198 S CA -0.203 58.091 58.200 0.156 0.000 1.063 198 S CB 1.096 64.448 63.200 0.254 0.000 1.042 198 S HN 1.541 nan 8.310 nan 0.000 0.494 199 C N 4.329 123.657 119.300 0.047 0.000 3.239 199 C HA 0.610 5.070 4.460 -0.000 0.000 0.317 199 C C -1.022 173.983 174.990 0.024 0.000 1.310 199 C CA -0.750 58.290 59.018 0.037 0.000 1.371 199 C CB 1.109 28.886 27.740 0.062 0.000 1.714 199 C HN 1.041 nan 8.230 nan 0.000 0.473 200 K N 1.451 121.881 120.400 0.050 0.000 2.090 200 K HA 0.206 4.526 4.320 -0.000 0.000 0.250 200 K C -0.087 176.586 176.600 0.122 0.000 1.004 200 K CA -0.292 56.026 56.287 0.053 0.000 0.919 200 K CB 0.486 33.007 32.500 0.035 0.000 1.045 200 K HN 0.687 nan 8.250 nan 0.000 0.471 201 D N 2.094 122.565 120.400 0.119 0.000 2.924 201 D HA -0.049 4.591 4.640 -0.000 0.000 0.239 201 D C -0.584 175.837 176.300 0.201 0.000 1.198 201 D CA 0.097 54.223 54.000 0.210 0.000 0.958 201 D CB -0.729 40.156 40.800 0.140 0.000 1.169 201 D HN 0.450 nan 8.370 nan 0.000 0.438 202 T N -1.026 113.652 114.554 0.206 0.000 2.875 202 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 202 T C -2.429 172.289 174.700 0.031 0.000 0.995 202 T CA -1.919 60.233 62.100 0.088 0.000 1.060 202 T CB 1.702 70.598 68.868 0.047 0.000 0.967 202 T HN 0.010 nan 8.240 nan 0.000 0.476 203 P HA 0.127 nan 4.420 nan 0.000 0.261 203 P C 1.123 178.264 177.300 -0.265 0.000 1.173 203 P CA 0.993 63.988 63.100 -0.175 0.000 0.760 203 P CB 0.159 31.741 31.700 -0.198 0.000 0.783 204 G N 2.626 111.233 108.800 -0.321 0.000 2.212 204 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.266 204 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.266 204 G C 0.451 175.223 174.900 -0.213 0.000 0.978 204 G CA 0.251 45.243 45.100 -0.180 0.000 0.632 204 G HN 0.406 nan 8.290 nan 0.000 0.537 205 F N -1.604 118.346 119.950 0.001 0.000 3.078 205 F HA -0.332 4.195 4.527 -0.000 0.000 0.250 205 F C 2.328 178.132 175.800 0.007 0.000 1.463 205 F CA 1.524 59.517 58.000 -0.012 0.000 1.788 205 F CB -1.734 37.232 39.000 -0.056 0.000 0.886 205 F HN 0.188 nan 8.300 nan 0.000 0.305 206 I N -1.341 119.393 120.570 0.273 0.000 2.834 206 I HA -0.076 4.094 4.170 -0.000 0.000 0.239 206 I C 1.996 178.196 176.117 0.137 0.000 1.073 206 I CA 0.840 62.229 61.300 0.149 0.000 1.459 206 I CB -0.680 37.387 38.000 0.110 0.000 1.288 206 I HN 0.314 nan 8.210 nan 0.000 0.455 207 V N 1.909 121.935 119.914 0.187 0.000 2.220 207 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 207 V C 2.132 178.347 176.094 0.201 0.000 1.056 207 V CA 2.261 64.661 62.300 0.167 0.000 1.016 207 V CB -0.982 30.961 31.823 0.199 0.000 0.639 207 V HN 0.455 nan 8.190 nan 0.000 0.446 208 N N -0.281 118.580 118.700 0.269 0.000 2.309 208 N HA -0.156 4.584 4.740 -0.000 0.000 0.182 208 N C 1.970 177.648 175.510 0.280 0.000 1.018 208 N CA 1.103 54.318 53.050 0.275 0.000 0.876 208 N CB -0.395 38.251 38.487 0.264 0.000 0.972 208 N HN 0.342 nan 8.380 nan 0.000 0.434 209 R N 1.420 122.011 120.500 0.152 0.000 2.096 209 R HA 0.066 4.406 4.340 -0.000 0.000 0.235 209 R C 1.894 178.216 176.300 0.036 0.000 1.127 209 R CA 1.063 57.164 56.100 0.001 0.000 0.968 209 R CB -0.478 29.784 30.300 -0.065 0.000 0.861 209 R HN 0.221 nan 8.270 nan 0.000 0.440 210 L N -0.405 120.863 121.223 0.075 0.000 2.477 210 L HA 0.101 4.441 4.340 -0.000 0.000 0.220 210 L C 1.712 178.657 176.870 0.125 0.000 1.106 210 L CA 0.043 54.924 54.840 0.070 0.000 0.851 210 L CB -0.132 41.945 42.059 0.030 0.000 0.994 210 L HN 0.196 nan 8.230 nan 0.000 0.462 211 L N -1.027 120.299 121.223 0.171 0.000 2.269 211 L HA 0.054 4.394 4.340 -0.000 0.000 0.200 211 L C 2.245 179.282 176.870 0.279 0.000 1.069 211 L CA 1.224 56.204 54.840 0.234 0.000 0.804 211 L CB -0.116 42.052 42.059 0.182 0.000 0.987 211 L HN -0.158 nan 8.230 nan 0.000 0.468 212 V N 1.988 122.066 119.914 0.273 0.000 2.255 212 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 212 V C -0.306 175.934 176.094 0.243 0.000 1.051 212 V CA 2.371 64.821 62.300 0.251 0.000 1.018 212 V CB -2.242 29.769 31.823 0.314 0.000 0.641 212 V HN 0.394 nan 8.190 nan 0.000 0.445 213 P HA -0.246 nan 4.420 nan 0.000 0.216 213 P C 1.659 179.063 177.300 0.173 0.000 1.150 213 P CA 2.002 65.255 63.100 0.256 0.000 0.837 213 P CB -0.226 31.602 31.700 0.214 0.000 0.786 214 Y N 1.294 121.646 120.300 0.087 0.000 2.181 214 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 214 Y C 2.322 178.237 175.900 0.025 0.000 1.146 214 Y CA 1.215 59.350 58.100 0.059 0.000 1.164 214 Y CB -1.435 37.066 38.460 0.069 0.000 0.982 214 Y HN -0.243 nan 8.280 nan 0.000 0.515 215 L N -0.457 120.491 121.223 -0.459 0.000 2.083 215 L HA -0.239 4.100 4.340 -0.000 0.000 0.209 215 L C 2.485 179.128 176.870 -0.378 0.000 1.083 215 L CA 1.206 55.689 54.840 -0.596 0.000 0.752 215 L CB -0.553 41.330 42.059 -0.292 0.000 0.899 215 L HN 0.305 nan 8.230 nan 0.000 0.433 216 M N -0.870 118.640 119.600 -0.151 0.000 2.175 216 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 216 M C 2.211 178.470 176.300 -0.068 0.000 1.063 216 M CA 1.421 56.682 55.300 -0.064 0.000 1.119 216 M CB -0.950 31.679 32.600 0.048 0.000 1.377 216 M HN 0.180 nan 8.290 nan 0.000 0.415 217 E N 0.449 120.613 120.200 -0.060 0.000 2.110 217 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 217 E C 2.115 178.686 176.600 -0.049 0.000 0.988 217 E CA 1.428 57.819 56.400 -0.015 0.000 0.804 217 E CB -0.281 29.448 29.700 0.049 0.000 0.745 217 E HN 0.471 nan 8.360 nan 0.000 0.458 218 A N 1.181 123.879 122.820 -0.202 0.000 1.877 218 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 218 A C 2.348 179.880 177.584 -0.088 0.000 1.186 218 A CA 1.277 53.187 52.037 -0.212 0.000 0.620 218 A CB -0.697 17.966 19.000 -0.561 0.000 0.822 218 A HN 0.191 nan 8.150 nan 0.000 0.443 219 I N -0.704 119.736 120.570 -0.217 0.000 2.163 219 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 219 I C 2.752 178.991 176.117 0.204 0.000 1.085 219 I CA 1.547 62.876 61.300 0.049 0.000 1.347 219 I CB -0.390 37.623 38.000 0.022 0.000 1.044 219 I HN 0.296 nan 8.210 nan 0.000 0.408 220 R N 0.327 120.885 120.500 0.097 0.000 2.096 220 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 220 R C 2.346 178.707 176.300 0.102 0.000 1.127 220 R CA 1.318 57.472 56.100 0.090 0.000 0.968 220 R CB -0.626 29.706 30.300 0.053 0.000 0.861 220 R HN 0.288 nan 8.270 nan 0.000 0.440 221 L N 0.152 121.448 121.223 0.123 0.000 2.046 221 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 221 L C 2.314 179.282 176.870 0.163 0.000 1.077 221 L CA 1.614 56.529 54.840 0.126 0.000 0.747 221 L CB -0.519 41.623 42.059 0.139 0.000 0.896 221 L HN 0.100 nan 8.230 nan 0.000 0.432 222 Y N 0.896 121.262 120.300 0.110 0.000 2.114 222 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 222 Y C 2.336 178.266 175.900 0.050 0.000 1.143 222 Y CA 2.123 60.267 58.100 0.073 0.000 1.135 222 Y CB -0.427 38.099 38.460 0.111 0.000 0.980 222 Y HN 0.364 nan 8.280 nan 0.000 0.499 223 E N -0.268 119.900 120.200 -0.054 0.000 2.401 223 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 223 E C 2.105 178.637 176.600 -0.113 0.000 1.023 223 E CA 0.700 57.009 56.400 -0.151 0.000 0.859 223 E CB -0.137 29.564 29.700 0.002 0.000 0.780 223 E HN 0.406 nan 8.360 nan 0.000 0.523 224 R N -0.397 120.069 120.500 -0.057 0.000 2.246 224 R HA -0.007 4.333 4.340 -0.000 0.000 0.199 224 R C 1.158 177.424 176.300 -0.056 0.000 0.984 224 R CA 0.808 56.887 56.100 -0.035 0.000 1.015 224 R CB 0.329 30.631 30.300 0.003 0.000 0.930 224 R HN 0.249 nan 8.270 nan 0.000 0.475 225 G N 0.199 108.943 108.800 -0.093 0.000 2.141 225 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.231 225 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.231 225 G C 0.162 175.047 174.900 -0.024 0.000 0.984 225 G CA 0.383 45.430 45.100 -0.088 0.000 0.660 225 G HN 0.364 nan 8.290 nan 0.000 0.525 226 D N 0.297 120.701 120.400 0.008 0.000 2.224 226 D HA 0.422 5.062 4.640 -0.000 0.000 0.205 226 D C 1.461 177.790 176.300 0.050 0.000 0.965 226 D CA 1.806 55.824 54.000 0.031 0.000 0.852 226 D CB 0.221 41.047 40.800 0.042 0.000 0.947 226 D HN 1.288 nan 8.370 nan 0.000 0.494 227 A N -0.377 122.491 122.820 0.079 0.000 2.586 227 A HA 0.533 4.853 4.320 -0.000 0.000 0.290 227 A C -0.613 177.057 177.584 0.142 0.000 1.086 227 A CA -0.561 51.530 52.037 0.090 0.000 0.665 227 A CB 0.879 19.931 19.000 0.087 0.000 1.279 227 A HN 0.012 nan 8.150 nan 0.000 0.423 228 S N 0.037 115.794 115.700 0.095 0.000 2.632 228 S HA 0.406 4.876 4.470 -0.000 0.000 0.271 228 S C 0.683 175.216 174.600 -0.112 0.000 1.260 228 S CA -0.019 58.225 58.200 0.074 0.000 1.010 228 S CB 1.152 64.373 63.200 0.035 0.000 0.965 228 S HN 0.687 nan 8.310 nan 0.000 0.534 229 K N 0.866 120.973 120.400 -0.488 0.000 2.063 229 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 229 K C 1.929 178.360 176.600 -0.281 0.000 1.048 229 K CA 1.912 57.616 56.287 -0.972 0.000 0.928 229 K CB -0.247 31.315 32.500 -1.563 0.000 0.713 229 K HN 0.643 nan 8.250 nan 0.000 0.442 230 E N 0.895 121.038 120.200 -0.095 0.000 2.051 230 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 230 E C 1.664 178.281 176.600 0.028 0.000 0.991 230 E CA 1.495 57.909 56.400 0.023 0.000 0.799 230 E CB -0.230 29.478 29.700 0.014 0.000 0.748 230 E HN 0.229 nan 8.360 nan 0.000 0.449 231 D N 0.002 120.412 120.400 0.016 0.000 2.117 231 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 231 D C 1.991 178.328 176.300 0.061 0.000 0.987 231 D CA 0.727 54.747 54.000 0.034 0.000 0.829 231 D CB -0.203 40.616 40.800 0.032 0.000 0.961 231 D HN 0.172 nan 8.370 nan 0.000 0.460 232 I N 1.028 121.646 120.570 0.081 0.000 2.208 232 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 232 I C 1.885 178.104 176.117 0.171 0.000 1.097 232 I CA 1.089 62.478 61.300 0.149 0.000 1.363 232 I CB -0.148 38.008 38.000 0.259 0.000 1.051 232 I HN -0.104 nan 8.210 nan 0.000 0.413 233 D N 0.443 120.959 120.400 0.193 0.000 2.097 233 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 233 D C 2.252 178.622 176.300 0.117 0.000 0.989 233 D CA 1.627 55.745 54.000 0.198 0.000 0.827 233 D CB -0.358 40.577 40.800 0.224 0.000 0.966 233 D HN 0.241 nan 8.370 nan 0.000 0.456 234 T N 0.666 115.266 114.554 0.077 0.000 2.746 234 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 234 T C 1.961 176.679 174.700 0.030 0.000 1.039 234 T CA 1.439 63.565 62.100 0.043 0.000 1.142 234 T CB -0.289 68.595 68.868 0.026 0.000 0.866 234 T HN 0.188 nan 8.240 nan 0.000 0.444 235 A N 2.147 124.989 122.820 0.037 0.000 1.865 235 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 235 A C 2.282 179.850 177.584 -0.026 0.000 1.191 235 A CA 1.676 53.721 52.037 0.013 0.000 0.623 235 A CB -0.589 18.431 19.000 0.033 0.000 0.826 235 A HN 0.327 nan 8.150 nan 0.000 0.444 236 M N -0.327 119.269 119.600 -0.007 0.000 2.229 236 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 236 M C 1.867 178.079 176.300 -0.147 0.000 1.063 236 M CA 1.381 56.609 55.300 -0.120 0.000 1.114 236 M CB -1.222 31.402 32.600 0.041 0.000 1.387 236 M HN 0.413 nan 8.290 nan 0.000 0.420 237 K N 0.344 120.740 120.400 -0.007 0.000 2.001 237 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 237 K C 2.093 178.680 176.600 -0.020 0.000 1.048 237 K CA 1.062 57.361 56.287 0.020 0.000 0.932 237 K CB -0.171 32.359 32.500 0.050 0.000 0.715 237 K HN 0.284 nan 8.250 nan 0.000 0.437 238 L N -0.420 120.789 121.223 -0.024 0.000 2.209 238 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 238 L C 2.418 179.257 176.870 -0.051 0.000 1.094 238 L CA 1.023 55.847 54.840 -0.027 0.000 0.790 238 L CB -0.431 41.619 42.059 -0.014 0.000 0.932 238 L HN 0.326 nan 8.230 nan 0.000 0.447 239 G N -0.643 108.110 108.800 -0.078 0.000 2.492 239 G HA2 0.060 4.019 3.960 -0.000 0.000 0.214 239 G HA3 0.060 4.019 3.960 -0.000 0.000 0.214 239 G C 1.405 176.213 174.900 -0.154 0.000 1.147 239 G CA 0.713 45.757 45.100 -0.095 0.000 0.809 239 G HN 0.396 nan 8.290 nan 0.000 0.533 240 A N -0.732 121.928 122.820 -0.267 0.000 2.431 240 A HA 0.522 4.842 4.320 -0.000 0.000 0.239 240 A C 1.770 179.190 177.584 -0.274 0.000 1.230 240 A CA 1.115 52.896 52.037 -0.427 0.000 0.928 240 A CB -0.047 18.351 19.000 -1.004 0.000 1.006 240 A HN 1.466 nan 8.150 nan 0.000 0.520 241 G N -0.801 107.923 108.800 -0.127 0.000 2.198 241 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.260 241 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.260 241 G C -0.156 174.852 174.900 0.179 0.000 1.025 241 G CA 0.401 45.514 45.100 0.020 0.000 0.769 241 G HN 0.346 nan 8.290 nan 0.000 0.507 242 Y N -0.704 119.591 120.300 -0.008 0.000 2.304 242 Y HA 0.359 4.909 4.550 -0.000 0.000 0.327 242 Y C -0.475 175.427 175.900 0.003 0.000 1.209 242 Y CA -2.173 55.924 58.100 -0.004 0.000 1.299 242 Y CB 0.451 38.920 38.460 0.015 0.000 1.249 242 Y HN -0.027 nan 8.280 nan 0.000 0.519 243 P HA -0.078 nan 4.420 nan 0.000 0.216 243 P C -0.163 177.174 177.300 0.061 0.000 1.153 243 P CA 1.738 64.872 63.100 0.056 0.000 0.848 243 P CB 0.378 32.074 31.700 -0.007 0.000 0.787 244 M N -1.510 118.143 119.600 0.088 0.000 2.530 244 M HA 0.457 4.936 4.480 -0.000 0.000 0.307 244 M C 0.421 176.835 176.300 0.190 0.000 1.161 244 M CA -0.918 54.443 55.300 0.101 0.000 0.903 244 M CB 2.368 34.995 32.600 0.046 0.000 1.711 244 M HN -0.207 nan 8.290 nan 0.000 0.451 245 G N 1.335 110.249 108.800 0.190 0.000 2.606 245 G HA2 0.318 4.278 3.960 -0.000 0.000 0.252 245 G HA3 0.318 4.278 3.960 -0.000 0.000 0.252 245 G C -1.779 173.251 174.900 0.215 0.000 1.206 245 G CA -1.117 44.123 45.100 0.233 0.000 0.861 245 G HN 0.473 nan 8.290 nan 0.000 0.561 246 P HA -0.182 nan 4.420 nan 0.000 0.216 246 P C 1.366 178.502 177.300 -0.274 0.000 1.153 246 P CA 1.413 64.425 63.100 -0.146 0.000 0.858 246 P CB 0.041 31.461 31.700 -0.466 0.000 0.789 247 F N 0.587 120.493 119.950 -0.073 0.000 2.206 247 F HA -0.036 4.491 4.527 -0.000 0.000 0.298 247 F C 2.831 178.758 175.800 0.211 0.000 1.090 247 F CA 1.110 59.026 58.000 -0.140 0.000 1.323 247 F CB -1.037 37.735 39.000 -0.381 0.000 1.028 247 F HN -0.028 nan 8.300 nan 0.000 0.492 248 E N 0.453 120.944 120.200 0.486 0.000 2.077 248 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 248 E C 2.193 178.999 176.600 0.344 0.000 0.989 248 E CA 0.990 57.670 56.400 0.466 0.000 0.800 248 E CB -0.202 29.676 29.700 0.296 0.000 0.746 248 E HN 0.305 nan 8.360 nan 0.000 0.452 249 L N 0.942 122.305 121.223 0.233 0.000 2.056 249 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 249 L C 2.191 179.201 176.870 0.233 0.000 1.078 249 L CA 1.339 56.305 54.840 0.210 0.000 0.749 249 L CB -0.407 41.736 42.059 0.141 0.000 0.901 249 L HN 0.185 nan 8.230 nan 0.000 0.433 250 L N -0.575 120.745 121.223 0.160 0.000 2.042 250 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 250 L C 2.128 179.149 176.870 0.251 0.000 1.076 250 L CA 1.519 56.462 54.840 0.172 0.000 0.749 250 L CB -0.738 41.411 42.059 0.150 0.000 0.893 250 L HN 0.293 nan 8.230 nan 0.000 0.432 251 D N -1.574 119.030 120.400 0.339 0.000 2.219 251 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 251 D C 1.792 178.186 176.300 0.156 0.000 0.970 251 D CA 0.947 55.123 54.000 0.293 0.000 0.851 251 D CB -0.014 41.065 40.800 0.464 0.000 0.943 251 D HN 0.333 nan 8.370 nan 0.000 0.488 252 Y N 1.300 121.646 120.300 0.077 0.000 2.176 252 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 252 Y C 2.129 178.048 175.900 0.033 0.000 1.122 252 Y CA 1.210 59.326 58.100 0.027 0.000 1.128 252 Y CB -0.269 38.226 38.460 0.059 0.000 1.005 252 Y HN -0.086 nan 8.280 nan 0.000 0.509 253 V N -1.360 118.608 119.914 0.090 0.000 3.141 253 V HA 0.321 4.441 4.120 -0.000 0.000 0.265 253 V C 0.899 176.970 176.094 -0.038 0.000 1.126 253 V CA 0.594 62.894 62.300 0.001 0.000 1.141 253 V CB -1.355 30.538 31.823 0.117 0.000 0.743 253 V HN 0.734 nan 8.190 nan 0.000 0.492 254 G N -0.273 108.522 108.800 -0.007 0.000 3.209 254 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.686 254 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.686 254 G C -0.324 174.568 174.900 -0.013 0.000 1.065 254 G CA -0.167 44.922 45.100 -0.019 0.000 0.812 254 G HN 0.271 nan 8.290 nan 0.000 0.573 255 L N 1.382 122.603 121.223 -0.003 0.000 2.131 255 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 255 L C 2.838 179.619 176.870 -0.148 0.000 1.087 255 L CA 1.634 56.462 54.840 -0.020 0.000 0.767 255 L CB -0.397 41.663 42.059 0.002 0.000 0.917 255 L HN 0.847 nan 8.230 nan 0.000 0.441 256 D N -0.754 119.422 120.400 -0.373 0.000 2.117 256 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 256 D C 1.783 177.923 176.300 -0.266 0.000 0.982 256 D CA 1.807 55.494 54.000 -0.521 0.000 0.828 256 D CB -0.639 39.456 40.800 -1.174 0.000 0.967 256 D HN 0.188 nan 8.370 nan 0.000 0.464 257 T N 0.666 115.088 114.554 -0.219 0.000 2.684 257 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 257 T C 2.099 176.763 174.700 -0.060 0.000 1.036 257 T CA 2.366 64.397 62.100 -0.114 0.000 1.148 257 T CB -0.711 68.103 68.868 -0.091 0.000 0.863 257 T HN 0.269 nan 8.240 nan 0.000 0.436 258 T N 1.627 116.137 114.554 -0.073 0.000 2.701 258 T HA -0.072 4.278 4.350 -0.000 0.000 0.263 258 T C 1.971 176.595 174.700 -0.126 0.000 1.040 258 T CA 1.274 63.323 62.100 -0.085 0.000 1.147 258 T CB -0.241 68.607 68.868 -0.033 0.000 0.865 258 T HN 0.393 nan 8.240 nan 0.000 0.426 259 K N 0.110 120.457 120.400 -0.088 0.000 2.074 259 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 259 K C 2.107 178.642 176.600 -0.108 0.000 1.048 259 K CA 1.500 57.735 56.287 -0.087 0.000 0.926 259 K CB -0.388 32.074 32.500 -0.063 0.000 0.713 259 K HN 0.281 nan 8.250 nan 0.000 0.444 260 F N 1.750 121.567 119.950 -0.221 0.000 2.126 260 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 260 F C 1.840 177.454 175.800 -0.310 0.000 1.096 260 F CA 1.465 59.332 58.000 -0.222 0.000 1.255 260 F CB -0.148 38.730 39.000 -0.203 0.000 0.997 260 F HN -0.001 nan 8.300 nan 0.000 0.479 261 I N -0.952 119.363 120.570 -0.426 0.000 2.315 261 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 261 I C 2.172 177.594 176.117 -1.158 0.000 1.117 261 I CA 0.932 61.731 61.300 -0.836 0.000 1.404 261 I CB -0.553 36.985 38.000 -0.771 0.000 1.071 261 I HN -0.028 nan 8.210 nan 0.000 0.419 262 V N 0.636 120.118 119.914 -0.719 0.000 2.379 262 V HA -0.239 3.880 4.120 -0.000 0.000 0.245 262 V C 2.054 177.980 176.094 -0.280 0.000 1.044 262 V CA 1.744 63.764 62.300 -0.467 0.000 1.036 262 V CB -0.643 31.067 31.823 -0.187 0.000 0.664 262 V HN 0.385 nan 8.190 nan 0.000 0.453 263 D N 0.898 121.134 120.400 -0.273 0.000 2.097 263 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 263 D C 2.224 178.420 176.300 -0.173 0.000 0.989 263 D CA 1.748 55.664 54.000 -0.140 0.000 0.827 263 D CB -0.622 40.085 40.800 -0.154 0.000 0.966 263 D HN 0.459 nan 8.370 nan 0.000 0.456 264 G N 0.869 109.413 108.800 -0.427 0.000 2.514 264 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 264 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 264 G C 1.308 176.144 174.900 -0.107 0.000 1.198 264 G CA 0.714 45.593 45.100 -0.369 0.000 0.780 264 G HN 0.230 nan 8.290 nan 0.000 0.565 265 W N 0.263 121.397 121.300 -0.276 0.000 2.392 265 W HA 0.006 4.666 4.660 -0.000 0.000 0.279 265 W C 2.176 178.661 176.519 -0.058 0.000 1.225 265 W CA 0.824 57.992 57.345 -0.296 0.000 1.233 265 W CB -1.264 27.682 29.460 -0.857 0.000 1.122 265 W HN 0.457 nan 8.180 nan 0.000 0.561 266 H N 0.243 119.370 119.070 0.094 0.000 2.363 266 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 266 H C 2.086 177.460 175.328 0.076 0.000 1.074 266 H CA 2.321 58.448 56.048 0.132 0.000 1.354 266 H CB -0.208 29.600 29.762 0.076 0.000 1.397 266 H HN 0.201 nan 8.280 nan 0.000 0.516 267 E N -0.300 119.876 120.200 -0.040 0.000 2.107 267 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 267 E C 2.046 178.605 176.600 -0.067 0.000 0.982 267 E CA 0.853 57.187 56.400 -0.110 0.000 0.809 267 E CB -0.116 29.544 29.700 -0.066 0.000 0.756 267 E HN 0.519 nan 8.360 nan 0.000 0.459 268 M N 0.437 120.034 119.600 -0.004 0.000 2.686 268 M HA -0.073 4.407 4.480 -0.000 0.000 0.246 268 M C -0.606 175.709 176.300 0.026 0.000 1.096 268 M CA 1.039 56.349 55.300 0.017 0.000 1.076 268 M CB 0.433 33.064 32.600 0.052 0.000 1.504 268 M HN -0.090 nan 8.290 nan 0.000 0.524 269 D N -0.791 119.626 120.400 0.028 0.000 3.491 269 D HA 0.166 4.806 4.640 -0.000 0.000 0.240 269 D C 0.292 176.608 176.300 0.027 0.000 1.487 269 D CA 0.350 54.371 54.000 0.035 0.000 0.936 269 D CB 0.036 40.885 40.800 0.081 0.000 1.451 269 D HN 0.147 nan 8.370 nan 0.000 0.678 270 A N 1.062 123.814 122.820 -0.113 0.000 2.225 270 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 270 A C 1.754 179.340 177.584 0.004 0.000 1.164 270 A CA 0.910 52.808 52.037 -0.232 0.000 0.710 270 A CB -0.028 18.752 19.000 -0.366 0.000 0.780 270 A HN 0.394 nan 8.150 nan 0.000 0.473 271 E N 0.268 120.476 120.200 0.012 0.000 2.230 271 E HA -0.038 4.311 4.350 -0.000 0.000 0.192 271 E C 0.374 176.988 176.600 0.022 0.000 0.987 271 E CA -0.064 56.349 56.400 0.020 0.000 0.841 271 E CB -0.333 29.366 29.700 -0.002 0.000 0.783 271 E HN 0.545 nan 8.360 nan 0.000 0.481 272 N N 2.850 121.558 118.700 0.012 0.000 2.438 272 N HA -0.013 4.727 4.740 -0.000 0.000 0.267 272 N C -1.568 173.911 175.510 -0.052 0.000 1.222 272 N CA -1.114 51.892 53.050 -0.073 0.000 0.930 272 N CB 1.367 39.723 38.487 -0.218 0.000 1.083 272 N HN -0.116 nan 8.380 nan 0.000 0.476 273 P HA -0.129 nan 4.420 nan 0.000 0.220 273 P C 1.444 178.725 177.300 -0.032 0.000 1.148 273 P CA 0.887 63.974 63.100 -0.021 0.000 0.803 273 P CB 0.437 32.124 31.700 -0.021 0.000 0.782 274 L N -1.123 120.024 121.223 -0.127 0.000 2.362 274 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 274 L C 1.951 178.896 176.870 0.125 0.000 1.134 274 L CA 1.190 55.986 54.840 -0.073 0.000 0.807 274 L CB -0.875 41.075 42.059 -0.182 0.000 0.927 274 L HN 0.160 nan 8.230 nan 0.000 0.447 275 H N -2.225 116.913 119.070 0.114 0.000 2.594 275 H HA 0.146 4.702 4.556 -0.000 0.000 0.279 275 H C 0.200 175.511 175.328 -0.028 0.000 1.042 275 H CA -0.763 55.372 56.048 0.146 0.000 1.177 275 H CB 0.538 30.465 29.762 0.275 0.000 1.524 275 H HN 0.164 nan 8.280 nan 0.000 0.537 276 Q N 2.948 122.767 119.800 0.032 0.000 2.330 276 Q HA 0.063 4.403 4.340 -0.000 0.000 0.279 276 Q C -2.092 173.800 176.000 -0.180 0.000 1.024 276 Q CA -1.526 54.181 55.803 -0.160 0.000 0.900 276 Q CB 0.446 29.161 28.738 -0.039 0.000 1.221 276 Q HN 0.355 nan 8.270 nan 0.000 0.396 277 P HA -0.032 nan 4.420 nan 0.000 0.269 277 P C -0.489 176.780 177.300 -0.052 0.000 1.209 277 P CA -0.041 62.965 63.100 -0.158 0.000 0.776 277 P CB 0.792 32.393 31.700 -0.164 0.000 0.876 278 S N 2.883 118.581 115.700 -0.003 0.000 2.438 278 S HA 0.370 4.840 4.470 -0.000 0.000 0.316 278 S C -1.660 172.973 174.600 0.056 0.000 1.084 278 S CA -1.952 56.276 58.200 0.047 0.000 1.107 278 S CB 0.619 63.878 63.200 0.099 0.000 0.981 278 S HN 0.155 nan 8.310 nan 0.000 0.466 279 P HA -0.121 nan 4.420 nan 0.000 0.215 279 P C 1.473 178.814 177.300 0.068 0.000 1.163 279 P CA 1.345 64.473 63.100 0.046 0.000 0.894 279 P CB 0.099 31.821 31.700 0.037 0.000 0.791 280 S N -0.700 115.069 115.700 0.115 0.000 2.359 280 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 280 S C 1.808 176.476 174.600 0.113 0.000 1.035 280 S CA 1.203 59.499 58.200 0.160 0.000 1.018 280 S CB -1.250 62.149 63.200 0.332 0.000 0.876 280 S HN 0.051 nan 8.310 nan 0.000 0.448 281 L N 2.899 124.217 121.223 0.158 0.000 2.017 281 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 281 L C 1.749 178.630 176.870 0.018 0.000 1.073 281 L CA 1.734 56.630 54.840 0.093 0.000 0.745 281 L CB -0.952 41.192 42.059 0.142 0.000 0.894 281 L HN 0.179 nan 8.230 nan 0.000 0.432 282 N N 0.033 118.751 118.700 0.031 0.000 2.120 282 N HA -0.243 4.497 4.740 -0.000 0.000 0.188 282 N C 1.825 177.349 175.510 0.023 0.000 1.024 282 N CA 1.548 54.611 53.050 0.021 0.000 0.852 282 N CB -0.309 38.191 38.487 0.021 0.000 1.003 282 N HN 0.468 nan 8.380 nan 0.000 0.424 283 K N 1.411 121.822 120.400 0.020 0.000 1.991 283 K HA -0.085 4.235 4.320 -0.000 0.000 0.212 283 K C 2.158 178.761 176.600 0.005 0.000 1.049 283 K CA 1.003 57.299 56.287 0.014 0.000 0.932 283 K CB -0.232 32.276 32.500 0.014 0.000 0.717 283 K HN 0.057 nan 8.250 nan 0.000 0.441 284 L N 0.805 122.006 121.223 -0.036 0.000 2.081 284 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 284 L C 2.457 179.369 176.870 0.070 0.000 1.080 284 L CA 1.028 55.835 54.840 -0.055 0.000 0.754 284 L CB -0.472 41.450 42.059 -0.227 0.000 0.893 284 L HN 0.095 nan 8.230 nan 0.000 0.433 285 V N -0.102 119.873 119.914 0.101 0.000 2.307 285 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 285 V C 2.759 179.026 176.094 0.289 0.000 1.045 285 V CA 1.707 64.159 62.300 0.253 0.000 1.024 285 V CB -0.898 30.958 31.823 0.055 0.000 0.651 285 V HN 0.478 nan 8.190 nan 0.000 0.449 286 A N 1.212 124.109 122.820 0.128 0.000 1.849 286 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 286 A C 1.880 179.503 177.584 0.064 0.000 1.202 286 A CA 1.915 54.006 52.037 0.090 0.000 0.629 286 A CB -0.714 18.314 19.000 0.048 0.000 0.834 286 A HN 0.771 nan 8.150 nan 0.000 0.447 287 E N 0.494 120.710 120.200 0.027 0.000 2.441 287 E HA 0.007 4.357 4.350 -0.000 0.000 0.210 287 E C -0.638 175.908 176.600 -0.089 0.000 1.306 287 E CA 0.069 56.456 56.400 -0.023 0.000 1.307 287 E CB -0.896 28.790 29.700 -0.023 0.000 1.297 287 E HN 0.472 nan 8.360 nan 0.000 0.440 288 N N 1.743 120.365 118.700 -0.129 0.000 2.702 288 N HA -0.192 4.548 4.740 -0.000 0.000 0.255 288 N C -1.021 174.132 175.510 -0.596 0.000 0.983 288 N CA 1.076 53.789 53.050 -0.561 0.000 0.768 288 N CB -0.762 37.409 38.487 -0.527 0.000 0.918 288 N HN 0.508 nan 8.380 nan 0.000 0.540 289 K N 0.522 120.793 120.400 -0.216 0.000 2.423 289 K HA 0.221 4.541 4.320 -0.000 0.000 0.234 289 K C 0.160 176.861 176.600 0.169 0.000 1.051 289 K CA -0.476 55.762 56.287 -0.082 0.000 1.021 289 K CB 0.335 32.809 32.500 -0.044 0.000 1.474 289 K HN -0.044 nan 8.250 nan 0.000 0.474 290 F N 0.967 120.895 119.950 -0.037 0.000 2.765 290 F HA 0.204 4.730 4.527 -0.000 0.000 0.302 290 F C 1.429 177.215 175.800 -0.024 0.000 1.111 290 F CA -0.324 57.651 58.000 -0.041 0.000 1.359 290 F CB -0.176 38.797 39.000 -0.044 0.000 1.097 290 F HN 0.731 nan 8.300 nan 0.000 0.577 291 G N 0.234 109.140 108.800 0.176 0.000 2.295 291 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.195 291 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.195 291 G C 0.851 175.739 174.900 -0.021 0.000 1.269 291 G CA -0.334 44.838 45.100 0.119 0.000 1.170 291 G HN 0.035 nan 8.290 nan 0.000 0.511 292 K N 0.952 121.195 120.400 -0.262 0.000 2.097 292 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 292 K C 2.293 178.793 176.600 -0.166 0.000 1.050 292 K CA 1.599 57.608 56.287 -0.464 0.000 0.938 292 K CB -0.208 31.986 32.500 -0.510 0.000 0.718 292 K HN 0.566 nan 8.250 nan 0.000 0.442 293 K N 0.397 120.738 120.400 -0.097 0.000 2.643 293 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 293 K C 0.409 177.004 176.600 -0.009 0.000 1.027 293 K CA 1.071 57.331 56.287 -0.044 0.000 1.033 293 K CB 0.215 32.699 32.500 -0.028 0.000 0.827 293 K HN -0.132 nan 8.250 nan 0.000 0.500 294 T N -0.820 113.730 114.554 -0.007 0.000 3.186 294 T HA 0.207 4.556 4.350 -0.000 0.000 0.292 294 T C 0.859 175.566 174.700 0.012 0.000 0.915 294 T CA 0.104 62.189 62.100 -0.025 0.000 0.902 294 T CB 1.049 69.871 68.868 -0.076 0.000 1.192 294 T HN 0.481 nan 8.240 nan 0.000 0.563 295 G N 2.088 110.923 108.800 0.059 0.000 2.205 295 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.261 295 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.261 295 G C -0.056 175.015 174.900 0.284 0.000 0.980 295 G CA 0.585 45.778 45.100 0.155 0.000 0.632 295 G HN 0.608 nan 8.290 nan 0.000 0.533 296 E N -1.187 119.153 120.200 0.234 0.000 2.381 296 E HA 0.534 4.884 4.350 -0.000 0.000 0.286 296 E C 0.368 177.084 176.600 0.195 0.000 0.960 296 E CA 0.001 56.557 56.400 0.261 0.000 0.793 296 E CB 0.767 30.539 29.700 0.120 0.000 1.225 296 E HN 0.669 nan 8.360 nan 0.000 0.420 297 G N 1.926 110.877 108.800 0.252 0.000 3.418 297 G HA2 0.163 4.123 3.960 -0.000 0.000 0.179 297 G HA3 0.163 4.123 3.960 -0.000 0.000 0.179 297 G C -0.064 174.833 174.900 -0.004 0.000 1.212 297 G CA -0.280 44.886 45.100 0.109 0.000 0.935 297 G HN 0.422 nan 8.290 nan 0.000 0.716 298 F N 0.160 120.160 119.950 0.085 0.000 2.407 298 F HA 0.330 4.857 4.527 -0.000 0.000 0.299 298 F C 0.530 176.142 175.800 -0.314 0.000 1.097 298 F CA 0.628 58.536 58.000 -0.152 0.000 1.422 298 F CB -0.003 38.846 39.000 -0.252 0.000 1.067 298 F HN 0.006 nan 8.300 nan 0.000 0.539 299 Y N -0.827 119.618 120.300 0.241 0.000 2.630 299 Y HA 0.483 5.033 4.550 -0.000 0.000 0.337 299 Y C -0.118 175.694 175.900 -0.147 0.000 1.051 299 Y CA -2.086 55.995 58.100 -0.032 0.000 1.121 299 Y CB 0.987 39.333 38.460 -0.189 0.000 1.299 299 Y HN -0.392 nan 8.280 nan 0.000 0.498 300 K N 1.155 121.483 120.400 -0.121 0.000 2.182 300 K HA 0.529 4.849 4.320 -0.000 0.000 0.262 300 K C -1.853 174.541 176.600 -0.343 0.000 0.957 300 K CA -0.684 55.542 56.287 -0.101 0.000 0.842 300 K CB 1.252 33.741 32.500 -0.018 0.000 1.099 300 K HN 0.465 nan 8.250 nan 0.000 0.438 301 Y N 1.149 121.500 120.300 0.085 0.000 2.446 301 Y HA 0.378 4.928 4.550 -0.000 0.000 0.345 301 Y C 0.608 176.535 175.900 0.045 0.000 0.984 301 Y CA -0.602 57.539 58.100 0.068 0.000 1.058 301 Y CB 1.281 39.790 38.460 0.082 0.000 1.220 301 Y HN 0.774 nan 8.280 nan 0.000 0.455 302 K N 0.000 120.501 120.400 0.169 0.000 2.780 302 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 302 K CA 0.000 56.349 56.287 0.103 0.000 0.838 302 K CB 0.000 32.563 32.500 0.105 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543