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 1m76_1_B DATA FIRST_RESID 12 DATA SEQUENCE KIIVKHVTVI GGGLMGAGIA QVAAATGHTV VLVDQTEDIL AKSKKGIEES DATA SEQUENCE LRKVAKKKFA ENPKAGDEFV EKTLSTIATS TDAASVVHST DLVVEAIVEN DATA SEQUENCE LKVKNELFKR LDKFAAEHTI FASNTCSLQI 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 0.000 176.610 176.600 0.016 0.000 0.988 12 K CA 0.000 56.299 56.287 0.021 0.000 0.838 12 K CB 0.000 32.515 32.500 0.024 0.000 1.064 13 I N 2.092 122.677 120.570 0.025 0.000 2.472 13 I HA 0.466 4.635 4.170 -0.001 0.000 0.290 13 I C -0.228 175.911 176.117 0.037 0.000 1.016 13 I CA -0.712 60.602 61.300 0.024 0.000 1.348 13 I CB 0.847 38.883 38.000 0.060 0.000 1.417 13 I HN 0.407 nan 8.210 nan 0.000 0.521 14 I N 6.239 126.831 120.570 0.037 0.000 2.312 14 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 14 I C -0.128 176.035 176.117 0.076 0.000 1.008 14 I CA -0.900 60.437 61.300 0.061 0.000 1.226 14 I CB 1.557 39.590 38.000 0.054 0.000 1.371 14 I HN 0.416 nan 8.210 nan 0.000 0.468 15 V N 8.141 128.102 119.914 0.079 0.000 2.493 15 V HA 0.009 4.128 4.120 -0.001 0.000 0.292 15 V C 0.962 177.164 176.094 0.181 0.000 1.016 15 V CA 0.646 62.968 62.300 0.037 0.000 1.097 15 V CB 0.400 32.075 31.823 -0.246 0.000 0.947 15 V HN 0.809 nan 8.190 nan 0.000 0.479 16 K N 1.952 122.451 120.400 0.165 0.000 2.424 16 K HA 0.172 4.491 4.320 -0.001 0.000 0.200 16 K C 0.520 177.248 176.600 0.212 0.000 1.279 16 K CA -0.269 56.136 56.287 0.197 0.000 0.918 16 K CB 0.501 33.072 32.500 0.120 0.000 1.287 16 K HN 0.659 nan 8.250 nan 0.000 0.502 17 H N 1.616 120.735 119.070 0.081 0.000 2.504 17 H HA 0.350 4.906 4.556 -0.001 0.000 0.322 17 H C -1.445 173.887 175.328 0.007 0.000 1.055 17 H CA -0.286 55.798 56.048 0.059 0.000 1.231 17 H CB 0.834 30.629 29.762 0.054 0.000 1.417 17 H HN -0.220 nan 8.280 nan 0.000 0.472 18 V N 5.065 124.888 119.914 -0.152 0.000 2.540 18 V HA 0.219 4.338 4.120 -0.001 0.000 0.302 18 V C 0.140 176.169 176.094 -0.107 0.000 1.035 18 V CA -0.793 61.450 62.300 -0.095 0.000 0.873 18 V CB 1.919 33.674 31.823 -0.113 0.000 0.992 18 V HN 0.811 nan 8.190 nan 0.000 0.428 19 T N 4.141 118.693 114.554 -0.004 0.000 2.801 19 T HA 0.445 4.795 4.350 -0.001 0.000 0.306 19 T C -0.227 174.447 174.700 -0.044 0.000 1.020 19 T CA -0.268 61.829 62.100 -0.005 0.000 0.948 19 T CB 1.092 69.990 68.868 0.049 0.000 0.962 19 T HN 0.365 nan 8.240 nan 0.000 0.465 20 V N 5.785 125.662 119.914 -0.061 0.000 2.383 20 V HA 0.396 4.516 4.120 -0.001 0.000 0.275 20 V C 0.203 176.248 176.094 -0.081 0.000 1.036 20 V CA -0.700 61.559 62.300 -0.069 0.000 0.889 20 V CB 0.800 32.576 31.823 -0.080 0.000 0.985 20 V HN 0.797 nan 8.190 nan 0.000 0.459 21 I N 4.861 125.374 120.570 -0.095 0.000 2.307 21 I HA 0.701 4.870 4.170 -0.001 0.000 0.289 21 I C 0.682 176.741 176.117 -0.096 0.000 1.021 21 I CA -0.077 61.153 61.300 -0.116 0.000 1.224 21 I CB 1.157 39.047 38.000 -0.182 0.000 1.376 21 I HN 0.855 nan 8.210 nan 0.000 0.470 22 G N 3.577 112.328 108.800 -0.082 0.000 3.363 22 G HA2 0.021 3.980 3.960 -0.001 0.000 0.685 22 G HA3 0.021 3.980 3.960 -0.001 0.000 0.685 22 G C 0.006 174.870 174.900 -0.061 0.000 1.199 22 G CA -0.488 44.574 45.100 -0.064 0.000 0.946 22 G HN 0.920 nan 8.290 nan 0.000 0.558 23 G N 0.613 109.381 108.800 -0.054 0.000 3.707 23 G HA2 0.635 4.594 3.960 -0.001 0.000 0.286 23 G HA3 0.635 4.594 3.960 -0.001 0.000 0.286 23 G C 1.017 175.887 174.900 -0.050 0.000 1.112 23 G CA 0.987 46.054 45.100 -0.054 0.000 0.861 23 G HN 1.273 nan 8.290 nan 0.000 0.534 24 G N 0.174 108.946 108.800 -0.046 0.000 2.485 24 G HA2 0.261 4.220 3.960 -0.001 0.000 0.260 24 G HA3 0.261 4.220 3.960 -0.001 0.000 0.260 24 G C 1.352 176.215 174.900 -0.061 0.000 1.459 24 G CA -0.530 44.544 45.100 -0.044 0.000 1.060 24 G HN 0.152 nan 8.290 nan 0.000 0.546 25 L N -0.675 120.505 121.223 -0.072 0.000 1.997 25 L HA -0.209 4.130 4.340 -0.001 0.000 0.216 25 L C 3.058 179.874 176.870 -0.089 0.000 1.074 25 L CA 1.464 56.244 54.840 -0.101 0.000 0.763 25 L CB -0.467 41.511 42.059 -0.135 0.000 0.890 25 L HN 0.356 nan 8.230 nan 0.000 0.434 26 M N -0.730 118.825 119.600 -0.076 0.000 2.191 26 M HA 0.029 4.509 4.480 -0.001 0.000 0.262 26 M C 2.482 178.715 176.300 -0.112 0.000 1.083 26 M CA 1.638 56.889 55.300 -0.081 0.000 1.154 26 M CB -1.951 30.620 32.600 -0.049 0.000 1.344 26 M HN 0.262 nan 8.290 nan 0.000 0.431 27 G N 0.667 109.413 108.800 -0.090 0.000 2.513 27 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 27 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 27 G C 1.677 176.510 174.900 -0.110 0.000 1.160 27 G CA 1.785 46.824 45.100 -0.101 0.000 0.767 27 G HN 0.536 nan 8.290 nan 0.000 0.571 28 A N 0.759 123.525 122.820 -0.089 0.000 1.908 28 A HA 0.121 4.440 4.320 -0.001 0.000 0.218 28 A C 2.740 180.269 177.584 -0.090 0.000 1.181 28 A CA 2.249 54.238 52.037 -0.080 0.000 0.627 28 A CB -1.121 17.841 19.000 -0.063 0.000 0.818 28 A HN 0.620 nan 8.150 nan 0.000 0.445 29 G N -0.115 108.625 108.800 -0.100 0.000 2.418 29 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.217 29 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.217 29 G C 1.527 176.326 174.900 -0.168 0.000 1.158 29 G CA 1.104 46.143 45.100 -0.102 0.000 0.771 29 G HN 0.482 nan 8.290 nan 0.000 0.545 30 I N 1.405 121.814 120.570 -0.269 0.000 2.179 30 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 30 I C 3.301 179.278 176.117 -0.232 0.000 1.088 30 I CA 1.030 62.079 61.300 -0.418 0.000 1.357 30 I CB -0.230 37.447 38.000 -0.539 0.000 1.051 30 I HN 0.232 nan 8.210 nan 0.000 0.409 31 A N 0.091 122.818 122.820 -0.156 0.000 1.908 31 A HA -0.305 4.014 4.320 -0.001 0.000 0.218 31 A C 2.326 179.865 177.584 -0.075 0.000 1.181 31 A CA 2.039 54.017 52.037 -0.098 0.000 0.627 31 A CB -0.800 18.149 19.000 -0.086 0.000 0.818 31 A HN 0.542 nan 8.150 nan 0.000 0.445 32 Q N -0.202 119.552 119.800 -0.076 0.000 2.030 32 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 32 Q C 1.966 177.951 176.000 -0.025 0.000 0.986 32 Q CA 2.417 58.189 55.803 -0.052 0.000 0.843 32 Q CB -0.273 28.443 28.738 -0.037 0.000 0.904 32 Q HN 0.390 nan 8.270 nan 0.000 0.420 33 V N 1.133 121.028 119.914 -0.032 0.000 2.407 33 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 33 V C 2.411 178.519 176.094 0.023 0.000 1.055 33 V CA 1.720 64.021 62.300 0.003 0.000 1.049 33 V CB -1.143 30.661 31.823 -0.032 0.000 0.662 33 V HN 0.539 nan 8.190 nan 0.000 0.455 34 A N 0.133 122.944 122.820 -0.015 0.000 1.877 34 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 34 A C 2.438 180.148 177.584 0.209 0.000 1.186 34 A CA 2.122 54.194 52.037 0.058 0.000 0.620 34 A CB -0.821 18.192 19.000 0.021 0.000 0.822 34 A HN 0.559 nan 8.150 nan 0.000 0.443 35 A N -0.183 122.689 122.820 0.086 0.000 1.902 35 A HA 0.182 4.502 4.320 -0.001 0.000 0.217 35 A C 2.492 180.107 177.584 0.051 0.000 1.181 35 A CA 2.026 54.095 52.037 0.054 0.000 0.623 35 A CB -1.030 17.956 19.000 -0.023 0.000 0.818 35 A HN 1.106 nan 8.150 nan 0.000 0.443 36 A N -0.261 122.586 122.820 0.045 0.000 1.972 36 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 36 A C 2.109 179.797 177.584 0.174 0.000 1.169 36 A CA 2.166 54.259 52.037 0.092 0.000 0.635 36 A CB -1.146 17.959 19.000 0.176 0.000 0.810 36 A HN 0.777 nan 8.150 nan 0.000 0.446 37 T N -4.309 110.355 114.554 0.183 0.000 3.188 37 T HA 0.438 4.787 4.350 -0.001 0.000 0.250 37 T C 1.153 175.897 174.700 0.073 0.000 1.077 37 T CA 0.876 63.083 62.100 0.179 0.000 0.967 37 T CB 0.037 69.048 68.868 0.238 0.000 1.006 37 T HN 1.635 nan 8.240 nan 0.000 0.552 38 G N 1.112 109.941 108.800 0.049 0.000 2.141 38 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.231 38 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.231 38 G C -0.275 174.526 174.900 -0.165 0.000 0.984 38 G CA -0.283 44.775 45.100 -0.071 0.000 0.660 38 G HN 0.733 nan 8.290 nan 0.000 0.525 39 H N 0.384 119.494 119.070 0.067 0.000 2.472 39 H HA 0.601 5.156 4.556 -0.001 0.000 0.335 39 H C 0.451 175.780 175.328 0.002 0.000 1.136 39 H CA 0.324 56.413 56.048 0.068 0.000 1.264 39 H CB 1.106 30.954 29.762 0.143 0.000 1.486 39 H HN 0.083 nan 8.280 nan 0.000 0.517 40 T N 3.216 117.813 114.554 0.072 0.000 2.761 40 T HA 0.322 4.672 4.350 -0.001 0.000 0.296 40 T C -0.140 174.437 174.700 -0.204 0.000 0.934 40 T CA -0.473 61.600 62.100 -0.046 0.000 1.091 40 T CB -0.035 68.827 68.868 -0.010 0.000 0.896 40 T HN 0.197 nan 8.240 nan 0.000 0.515 41 V N 4.086 123.900 119.914 -0.166 0.000 2.715 41 V HA 0.589 4.709 4.120 -0.001 0.000 0.310 41 V C -0.274 175.710 176.094 -0.184 0.000 1.054 41 V CA -0.803 61.381 62.300 -0.194 0.000 0.928 41 V CB 2.243 34.014 31.823 -0.086 0.000 1.007 41 V HN 0.621 nan 8.190 nan 0.000 0.437 42 V N 4.856 124.668 119.914 -0.171 0.000 2.447 42 V HA 0.385 4.505 4.120 -0.001 0.000 0.292 42 V C -0.591 175.464 176.094 -0.065 0.000 1.021 42 V CA -0.436 61.816 62.300 -0.080 0.000 0.850 42 V CB 1.526 33.345 31.823 -0.006 0.000 1.005 42 V HN 0.664 nan 8.190 nan 0.000 0.426 43 L N 6.848 128.035 121.223 -0.060 0.000 2.326 43 L HA 0.728 5.067 4.340 -0.001 0.000 0.278 43 L C -0.372 176.464 176.870 -0.056 0.000 1.092 43 L CA 0.355 55.159 54.840 -0.061 0.000 0.810 43 L CB 1.587 43.610 42.059 -0.060 0.000 1.153 43 L HN 0.425 nan 8.230 nan 0.000 0.439 44 V N 4.720 124.595 119.914 -0.064 0.000 2.656 44 V HA 0.659 4.778 4.120 -0.001 0.000 0.307 44 V C -0.673 175.379 176.094 -0.070 0.000 1.051 44 V CA -0.659 61.600 62.300 -0.068 0.000 0.893 44 V CB 1.807 33.580 31.823 -0.083 0.000 0.999 44 V HN 0.849 nan 8.190 nan 0.000 0.426 45 D N 1.258 121.620 120.400 -0.063 0.000 2.639 45 D HA 0.224 4.864 4.640 -0.001 0.000 0.271 45 D C 0.293 176.561 176.300 -0.054 0.000 1.254 45 D CA -0.460 53.505 54.000 -0.058 0.000 0.810 45 D CB 2.286 43.057 40.800 -0.048 0.000 1.351 45 D HN 0.345 nan 8.370 nan 0.000 0.427 46 Q N -0.503 119.268 119.800 -0.048 0.000 2.152 46 Q HA -0.059 4.280 4.340 -0.001 0.000 0.206 46 Q C 1.004 176.983 176.000 -0.036 0.000 0.985 46 Q CA 1.425 57.202 55.803 -0.043 0.000 0.863 46 Q CB -0.328 28.390 28.738 -0.034 0.000 0.904 46 Q HN 0.650 nan 8.270 nan 0.000 0.422 47 T N -4.522 110.013 114.554 -0.032 0.000 2.864 47 T HA 0.354 4.703 4.350 -0.001 0.000 0.299 47 T C 0.545 175.229 174.700 -0.027 0.000 1.166 47 T CA -0.808 61.275 62.100 -0.028 0.000 1.007 47 T CB 1.890 70.745 68.868 -0.022 0.000 1.219 47 T HN -0.042 nan 8.240 nan 0.000 0.506 48 E N 0.363 120.548 120.200 -0.024 0.000 2.110 48 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 48 E C 1.213 177.800 176.600 -0.021 0.000 0.988 48 E CA 1.352 57.738 56.400 -0.023 0.000 0.804 48 E CB 0.001 29.689 29.700 -0.020 0.000 0.745 48 E HN 0.608 nan 8.360 nan 0.000 0.458 49 D N 0.769 121.157 120.400 -0.019 0.000 2.097 49 D HA -0.139 4.501 4.640 -0.001 0.000 0.195 49 D C 2.080 178.368 176.300 -0.019 0.000 0.989 49 D CA 0.900 54.890 54.000 -0.017 0.000 0.827 49 D CB -0.153 40.638 40.800 -0.015 0.000 0.966 49 D HN 0.187 nan 8.370 nan 0.000 0.456 50 I N 0.887 121.445 120.570 -0.020 0.000 2.208 50 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 50 I C 2.524 178.626 176.117 -0.025 0.000 1.097 50 I CA 0.736 62.023 61.300 -0.021 0.000 1.363 50 I CB -0.201 37.786 38.000 -0.021 0.000 1.051 50 I HN -0.017 nan 8.210 nan 0.000 0.413 51 L N 0.412 121.618 121.223 -0.028 0.000 2.083 51 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 51 L C 2.846 179.698 176.870 -0.029 0.000 1.083 51 L CA 1.320 56.141 54.840 -0.031 0.000 0.752 51 L CB -0.684 41.355 42.059 -0.032 0.000 0.899 51 L HN 0.254 nan 8.230 nan 0.000 0.433 52 A N 0.067 122.873 122.820 -0.024 0.000 1.877 52 A HA -0.264 4.055 4.320 -0.001 0.000 0.216 52 A C 2.394 179.965 177.584 -0.022 0.000 1.186 52 A CA 2.015 54.038 52.037 -0.022 0.000 0.620 52 A CB -0.450 18.539 19.000 -0.018 0.000 0.822 52 A HN 0.332 nan 8.150 nan 0.000 0.443 53 K N -0.178 120.210 120.400 -0.021 0.000 2.057 53 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 53 K C 2.212 178.798 176.600 -0.024 0.000 1.049 53 K CA 1.599 57.874 56.287 -0.020 0.000 0.931 53 K CB -0.184 32.305 32.500 -0.019 0.000 0.714 53 K HN 0.433 nan 8.250 nan 0.000 0.440 54 S N 1.033 116.716 115.700 -0.028 0.000 2.356 54 S HA -0.096 4.373 4.470 -0.001 0.000 0.223 54 S C 1.713 176.293 174.600 -0.034 0.000 1.032 54 S CA 1.098 59.278 58.200 -0.034 0.000 1.005 54 S CB -0.136 63.041 63.200 -0.039 0.000 0.867 54 S HN 0.281 nan 8.310 nan 0.000 0.449 55 K N 1.411 121.791 120.400 -0.033 0.000 2.097 55 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 55 K C 2.158 178.741 176.600 -0.029 0.000 1.049 55 K CA 0.937 57.203 56.287 -0.034 0.000 0.933 55 K CB -0.312 32.168 32.500 -0.033 0.000 0.717 55 K HN 0.337 nan 8.250 nan 0.000 0.442 56 K N 0.381 120.767 120.400 -0.023 0.000 2.025 56 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 56 K C 2.137 178.728 176.600 -0.014 0.000 1.049 56 K CA 1.567 57.843 56.287 -0.017 0.000 0.933 56 K CB -0.311 32.181 32.500 -0.014 0.000 0.714 56 K HN 0.171 nan 8.250 nan 0.000 0.438 57 G N 1.684 110.474 108.800 -0.018 0.000 2.446 57 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 57 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 57 G C 1.556 176.448 174.900 -0.014 0.000 1.168 57 G CA 0.988 46.079 45.100 -0.016 0.000 0.771 57 G HN 0.280 nan 8.290 nan 0.000 0.551 58 I N 0.569 121.125 120.570 -0.023 0.000 2.226 58 I HA -0.176 3.993 4.170 -0.001 0.000 0.245 58 I C 2.680 178.786 176.117 -0.019 0.000 1.100 58 I CA 1.662 62.947 61.300 -0.025 0.000 1.374 58 I CB -0.259 37.716 38.000 -0.041 0.000 1.057 58 I HN 0.356 nan 8.210 nan 0.000 0.413 59 E N 1.400 121.587 120.200 -0.022 0.000 2.058 59 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 59 E C 1.993 178.598 176.600 0.008 0.000 0.997 59 E CA 1.599 57.989 56.400 -0.017 0.000 0.801 59 E CB -0.009 29.680 29.700 -0.018 0.000 0.746 59 E HN 0.492 nan 8.360 nan 0.000 0.450 60 E N 0.229 120.435 120.200 0.010 0.000 2.058 60 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 60 E C 2.236 178.859 176.600 0.039 0.000 0.997 60 E CA 1.209 57.623 56.400 0.023 0.000 0.801 60 E CB -0.243 29.467 29.700 0.017 0.000 0.746 60 E HN 0.167 nan 8.360 nan 0.000 0.450 61 S N 0.761 116.482 115.700 0.034 0.000 2.370 61 S HA -0.130 4.339 4.470 -0.001 0.000 0.226 61 S C 2.055 176.706 174.600 0.085 0.000 1.033 61 S CA 0.810 59.041 58.200 0.051 0.000 1.011 61 S CB -0.193 63.030 63.200 0.037 0.000 0.852 61 S HN 0.171 nan 8.310 nan 0.000 0.457 62 L N 0.725 121.995 121.223 0.079 0.000 2.083 62 L HA -0.090 4.249 4.340 -0.001 0.000 0.209 62 L C 2.927 179.919 176.870 0.203 0.000 1.083 62 L CA 1.386 56.311 54.840 0.142 0.000 0.752 62 L CB -0.451 41.616 42.059 0.014 0.000 0.899 62 L HN 0.298 nan 8.230 nan 0.000 0.433 63 R N -0.114 120.462 120.500 0.127 0.000 2.092 63 R HA -0.150 4.189 4.340 -0.001 0.000 0.231 63 R C 2.274 178.648 176.300 0.123 0.000 1.119 63 R CA 1.052 57.228 56.100 0.127 0.000 0.970 63 R CB -0.168 30.179 30.300 0.078 0.000 0.864 63 R HN 0.143 nan 8.270 nan 0.000 0.440 64 K N 0.246 120.706 120.400 0.100 0.000 2.097 64 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 64 K C 1.965 178.615 176.600 0.083 0.000 1.050 64 K CA 0.805 57.139 56.287 0.079 0.000 0.938 64 K CB -0.448 32.091 32.500 0.065 0.000 0.718 64 K HN -0.026 nan 8.250 nan 0.000 0.442 65 V N 0.934 120.920 119.914 0.120 0.000 2.307 65 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 65 V C 2.219 178.357 176.094 0.073 0.000 1.045 65 V CA 1.954 64.314 62.300 0.100 0.000 1.024 65 V CB -0.839 31.105 31.823 0.200 0.000 0.651 65 V HN 0.326 nan 8.190 nan 0.000 0.449 66 A N -0.162 122.783 122.820 0.209 0.000 1.908 66 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 66 A C 2.252 179.938 177.584 0.169 0.000 1.181 66 A CA 1.763 53.970 52.037 0.284 0.000 0.627 66 A CB -0.448 18.772 19.000 0.366 0.000 0.818 66 A HN 0.428 nan 8.150 nan 0.000 0.445 67 K N 0.068 120.535 120.400 0.111 0.000 2.063 67 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 67 K C 1.832 178.448 176.600 0.027 0.000 1.048 67 K CA 1.971 58.300 56.287 0.070 0.000 0.928 67 K CB -0.309 32.223 32.500 0.054 0.000 0.713 67 K HN 0.573 nan 8.250 nan 0.000 0.442 68 K N 0.539 120.933 120.400 -0.010 0.000 2.099 68 K HA 0.008 4.327 4.320 -0.001 0.000 0.203 68 K C 2.144 178.658 176.600 -0.144 0.000 1.047 68 K CA 0.674 56.927 56.287 -0.058 0.000 0.963 68 K CB 0.034 32.502 32.500 -0.053 0.000 0.759 68 K HN -0.011 nan 8.250 nan 0.000 0.451 69 K N -0.079 120.165 120.400 -0.259 0.000 2.155 69 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 69 K C -0.001 176.142 176.600 -0.761 0.000 1.052 69 K CA 1.079 57.023 56.287 -0.573 0.000 0.948 69 K CB 0.260 32.246 32.500 -0.855 0.000 0.728 69 K HN 0.024 nan 8.250 nan 0.000 0.448 70 F N -0.363 119.530 119.950 -0.095 0.000 2.835 70 F HA 0.380 4.907 4.527 -0.001 0.000 0.342 70 F C 1.075 176.857 175.800 -0.030 0.000 1.202 70 F CA -0.499 57.462 58.000 -0.064 0.000 1.240 70 F CB 0.455 39.419 39.000 -0.060 0.000 1.005 70 F HN -0.043 nan 8.300 nan 0.000 0.507 71 A N -0.130 122.733 122.820 0.070 0.000 1.927 71 A HA -0.178 4.141 4.320 -0.001 0.000 0.220 71 A C 1.905 179.525 177.584 0.061 0.000 1.185 71 A CA 1.818 53.887 52.037 0.054 0.000 0.639 71 A CB -0.211 18.796 19.000 0.012 0.000 0.820 71 A HN 0.230 nan 8.150 nan 0.000 0.451 72 E N -0.256 119.980 120.200 0.061 0.000 2.394 72 E HA 0.092 4.441 4.350 -0.001 0.000 0.191 72 E C -0.363 176.278 176.600 0.068 0.000 1.044 72 E CA -0.002 56.429 56.400 0.052 0.000 0.939 72 E CB -0.154 29.566 29.700 0.034 0.000 1.089 72 E HN 0.507 nan 8.360 nan 0.000 0.456 73 N N 0.481 119.240 118.700 0.098 0.000 2.824 73 N HA 0.127 4.866 4.740 -0.001 0.000 0.224 73 N C -2.422 173.121 175.510 0.056 0.000 1.418 73 N CA -1.302 51.794 53.050 0.077 0.000 0.743 73 N CB 1.256 39.804 38.487 0.102 0.000 1.395 73 N HN -0.243 nan 8.380 nan 0.000 0.548 74 P HA -0.178 nan 4.420 nan 0.000 0.216 74 P C 1.369 178.659 177.300 -0.015 0.000 1.154 74 P CA 1.361 64.476 63.100 0.026 0.000 0.865 74 P CB 0.537 32.251 31.700 0.022 0.000 0.789 75 K N -0.364 120.017 120.400 -0.032 0.000 2.026 75 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 75 K C 2.026 178.548 176.600 -0.130 0.000 1.048 75 K CA 1.572 57.824 56.287 -0.058 0.000 0.929 75 K CB -0.684 31.790 32.500 -0.043 0.000 0.713 75 K HN -0.038 nan 8.250 nan 0.000 0.439 76 A N 0.709 123.411 122.820 -0.197 0.000 1.940 76 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 76 A C 2.341 179.500 177.584 -0.709 0.000 1.176 76 A CA 1.964 53.728 52.037 -0.456 0.000 0.631 76 A CB -1.241 17.459 19.000 -0.500 0.000 0.814 76 A HN 0.574 nan 8.150 nan 0.000 0.446 77 G N -0.203 108.342 108.800 -0.425 0.000 2.418 77 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.217 77 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.217 77 G C 1.171 176.060 174.900 -0.018 0.000 1.158 77 G CA 1.155 46.165 45.100 -0.149 0.000 0.771 77 G HN 0.483 nan 8.290 nan 0.000 0.545 78 D N 0.848 121.224 120.400 -0.040 0.000 2.117 78 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 78 D C 2.429 178.711 176.300 -0.030 0.000 0.987 78 D CA 1.060 55.051 54.000 -0.014 0.000 0.829 78 D CB -0.249 40.538 40.800 -0.022 0.000 0.961 78 D HN 0.478 nan 8.370 nan 0.000 0.460 79 E N -0.073 120.085 120.200 -0.070 0.000 2.077 79 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 79 E C 1.968 178.553 176.600 -0.025 0.000 0.989 79 E CA 0.456 56.820 56.400 -0.061 0.000 0.800 79 E CB -0.230 29.418 29.700 -0.087 0.000 0.746 79 E HN 0.235 nan 8.360 nan 0.000 0.452 80 F N 1.535 121.373 119.950 -0.188 0.000 2.102 80 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 80 F C 2.087 177.881 175.800 -0.009 0.000 1.105 80 F CA 1.137 59.087 58.000 -0.083 0.000 1.239 80 F CB -0.383 38.595 39.000 -0.038 0.000 0.991 80 F HN -0.220 nan 8.300 nan 0.000 0.474 81 V N 0.551 120.422 119.914 -0.071 0.000 2.295 81 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 81 V C 2.391 178.385 176.094 -0.166 0.000 1.049 81 V CA 2.252 64.456 62.300 -0.161 0.000 1.024 81 V CB -0.867 30.957 31.823 0.001 0.000 0.648 81 V HN 0.394 nan 8.190 nan 0.000 0.447 82 E N 0.890 121.031 120.200 -0.098 0.000 2.051 82 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 82 E C 2.226 178.768 176.600 -0.097 0.000 0.991 82 E CA 1.968 58.320 56.400 -0.080 0.000 0.799 82 E CB -0.371 29.298 29.700 -0.051 0.000 0.748 82 E HN 0.537 nan 8.360 nan 0.000 0.449 83 K N -0.737 119.601 120.400 -0.103 0.000 2.032 83 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 83 K C 2.028 178.553 176.600 -0.126 0.000 1.048 83 K CA 1.986 58.218 56.287 -0.090 0.000 0.927 83 K CB -0.347 32.118 32.500 -0.057 0.000 0.712 83 K HN 0.166 nan 8.250 nan 0.000 0.441 84 T N 1.691 116.106 114.554 -0.231 0.000 2.746 84 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 84 T C 1.775 176.378 174.700 -0.162 0.000 1.039 84 T CA 1.355 63.308 62.100 -0.246 0.000 1.142 84 T CB -0.124 68.459 68.868 -0.474 0.000 0.866 84 T HN 0.162 nan 8.240 nan 0.000 0.444 85 L N 1.569 122.701 121.223 -0.152 0.000 2.141 85 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 85 L C 2.810 179.637 176.870 -0.072 0.000 1.094 85 L CA 1.286 56.066 54.840 -0.101 0.000 0.763 85 L CB -0.623 41.384 42.059 -0.086 0.000 0.908 85 L HN 0.374 nan 8.230 nan 0.000 0.437 86 S N -2.235 113.424 115.700 -0.068 0.000 2.515 86 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 86 S C 1.644 176.220 174.600 -0.040 0.000 0.987 86 S CA 1.081 59.254 58.200 -0.046 0.000 0.936 86 S CB -0.404 62.772 63.200 -0.040 0.000 0.766 86 S HN 0.327 nan 8.310 nan 0.000 0.528 87 T N 1.826 116.351 114.554 -0.049 0.000 3.100 87 T HA 0.368 4.717 4.350 -0.001 0.000 0.253 87 T C 0.445 175.118 174.700 -0.045 0.000 1.118 87 T CA 0.188 62.265 62.100 -0.038 0.000 1.058 87 T CB -0.267 68.580 68.868 -0.034 0.000 0.953 87 T HN 0.427 nan 8.240 nan 0.000 0.515 88 I N 2.321 122.861 120.570 -0.051 0.000 2.337 88 I HA 0.489 4.658 4.170 -0.001 0.000 0.285 88 I C 0.363 176.453 176.117 -0.045 0.000 1.041 88 I CA -0.865 60.402 61.300 -0.054 0.000 1.199 88 I CB 0.776 38.741 38.000 -0.059 0.000 1.370 88 I HN 0.069 nan 8.210 nan 0.000 0.470 89 A N 4.867 127.662 122.820 -0.041 0.000 2.252 89 A HA 0.861 5.181 4.320 -0.001 0.000 0.305 89 A C 0.203 177.769 177.584 -0.030 0.000 1.097 89 A CA -0.306 51.715 52.037 -0.025 0.000 0.849 89 A CB 0.922 19.918 19.000 -0.006 0.000 1.142 89 A HN 0.661 nan 8.150 nan 0.000 0.499 90 T N -2.041 112.499 114.554 -0.023 0.000 2.906 90 T HA 0.802 5.151 4.350 -0.001 0.000 0.295 90 T C -0.531 174.155 174.700 -0.024 0.000 1.075 90 T CA -0.536 61.547 62.100 -0.028 0.000 1.005 90 T CB 1.541 70.391 68.868 -0.031 0.000 1.136 90 T HN 0.853 nan 8.240 nan 0.000 0.498 91 S N 0.064 115.745 115.700 -0.032 0.000 2.537 91 S HA 0.486 4.955 4.470 -0.001 0.000 0.271 91 S C 0.834 175.405 174.600 -0.048 0.000 1.148 91 S CA -0.463 57.716 58.200 -0.036 0.000 0.868 91 S CB 1.842 65.022 63.200 -0.033 0.000 1.115 91 S HN 1.072 nan 8.310 nan 0.000 0.461 92 T N -2.323 112.200 114.554 -0.051 0.000 3.081 92 T HA 0.183 4.532 4.350 -0.001 0.000 0.250 92 T C -0.055 174.599 174.700 -0.077 0.000 1.100 92 T CA 0.427 62.492 62.100 -0.058 0.000 1.038 92 T CB -0.090 68.749 68.868 -0.048 0.000 0.962 92 T HN 0.449 nan 8.240 nan 0.000 0.516 93 D N 0.506 120.852 120.400 -0.089 0.000 2.421 93 D HA 0.613 5.253 4.640 -0.001 0.000 0.254 93 D C 0.982 177.193 176.300 -0.149 0.000 1.238 93 D CA -0.397 53.527 54.000 -0.127 0.000 0.919 93 D CB 1.459 42.176 40.800 -0.138 0.000 1.152 93 D HN 0.082 nan 8.370 nan 0.000 0.552 94 A N 3.304 126.031 122.820 -0.156 0.000 1.978 94 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 94 A C 2.102 179.570 177.584 -0.193 0.000 1.170 94 A CA 1.908 53.855 52.037 -0.149 0.000 0.636 94 A CB -0.366 18.535 19.000 -0.164 0.000 0.810 94 A HN 0.615 nan 8.150 nan 0.000 0.448 95 A N 0.389 123.008 122.820 -0.334 0.000 1.978 95 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 95 A C 2.392 179.660 177.584 -0.527 0.000 1.170 95 A CA 2.245 53.893 52.037 -0.648 0.000 0.636 95 A CB -0.889 17.376 19.000 -1.224 0.000 0.810 95 A HN 1.094 nan 8.150 nan 0.000 0.448 96 S N -1.247 114.268 115.700 -0.307 0.000 2.522 96 S HA 0.061 4.530 4.470 -0.001 0.000 0.227 96 S C 1.346 175.927 174.600 -0.032 0.000 0.986 96 S CA 1.053 59.170 58.200 -0.137 0.000 0.929 96 S CB -0.058 63.083 63.200 -0.099 0.000 0.769 96 S HN 0.251 nan 8.310 nan 0.000 0.529 97 V N 1.488 121.384 119.914 -0.029 0.000 3.048 97 V HA 0.054 4.173 4.120 -0.001 0.000 0.241 97 V C 2.498 178.628 176.094 0.061 0.000 1.129 97 V CA 0.839 63.158 62.300 0.032 0.000 1.128 97 V CB 0.096 31.946 31.823 0.045 0.000 0.849 97 V HN 0.541 nan 8.190 nan 0.000 0.475 98 V N -1.125 118.835 119.914 0.076 0.000 2.867 98 V HA -0.262 3.857 4.120 -0.001 0.000 0.260 98 V C 2.204 178.396 176.094 0.163 0.000 1.099 98 V CA 2.340 64.715 62.300 0.126 0.000 1.122 98 V CB -1.418 30.506 31.823 0.168 0.000 0.708 98 V HN 0.651 nan 8.190 nan 0.000 0.490 99 H N 2.066 121.190 119.070 0.089 0.000 2.521 99 H HA 0.039 4.595 4.556 -0.001 0.000 0.286 99 H C 1.813 177.154 175.328 0.020 0.000 1.034 99 H CA 1.292 57.389 56.048 0.082 0.000 1.278 99 H CB 0.019 29.847 29.762 0.110 0.000 1.386 99 H HN 0.771 nan 8.280 nan 0.000 0.567 100 S N -1.744 113.944 115.700 -0.020 0.000 2.902 100 S HA 0.187 4.656 4.470 -0.001 0.000 0.250 100 S C 0.237 174.669 174.600 -0.280 0.000 1.046 100 S CA -0.474 57.653 58.200 -0.122 0.000 1.069 100 S CB 0.312 63.453 63.200 -0.099 0.000 0.967 100 S HN 0.157 nan 8.310 nan 0.000 0.530 101 T N 0.629 115.068 114.554 -0.193 0.000 2.945 101 T HA 0.415 4.765 4.350 -0.001 0.000 0.286 101 T C 0.030 174.721 174.700 -0.014 0.000 1.025 101 T CA -0.457 61.574 62.100 -0.115 0.000 1.039 101 T CB 1.354 70.297 68.868 0.125 0.000 1.068 101 T HN 0.102 nan 8.240 nan 0.000 0.497 102 D N 1.237 121.701 120.400 0.108 0.000 2.277 102 D HA 0.162 4.801 4.640 -0.001 0.000 0.209 102 D C 0.119 176.417 176.300 -0.004 0.000 0.970 102 D CA 0.485 54.535 54.000 0.084 0.000 0.874 102 D CB 0.427 41.314 40.800 0.145 0.000 0.982 102 D HN 0.247 nan 8.370 nan 0.000 0.504 103 L N 0.597 121.818 121.223 -0.004 0.000 2.464 103 L HA 0.371 4.710 4.340 -0.001 0.000 0.266 103 L C -1.582 175.292 176.870 0.006 0.000 0.965 103 L CA -0.753 54.061 54.840 -0.045 0.000 0.833 103 L CB 2.463 44.369 42.059 -0.255 0.000 1.296 103 L HN -0.350 nan 8.230 nan 0.000 0.405 104 V N 5.499 125.453 119.914 0.067 0.000 2.370 104 V HA 0.526 4.645 4.120 -0.001 0.000 0.283 104 V C -0.507 175.604 176.094 0.028 0.000 1.023 104 V CA -0.556 61.755 62.300 0.018 0.000 0.857 104 V CB 1.714 33.487 31.823 -0.083 0.000 0.985 104 V HN 0.534 nan 8.190 nan 0.000 0.443 105 V N 4.875 124.798 119.914 0.017 0.000 2.313 105 V HA 0.360 4.479 4.120 -0.001 0.000 0.278 105 V C 0.196 176.313 176.094 0.038 0.000 1.017 105 V CA -0.591 61.752 62.300 0.071 0.000 0.823 105 V CB 1.477 33.360 31.823 0.100 0.000 1.010 105 V HN 0.873 nan 8.190 nan 0.000 0.443 106 E N 4.502 124.758 120.200 0.093 0.000 2.229 106 E HA 0.552 4.902 4.350 -0.001 0.000 0.283 106 E C -0.225 176.411 176.600 0.061 0.000 1.030 106 E CA -0.317 56.093 56.400 0.015 0.000 0.836 106 E CB 1.841 31.529 29.700 -0.021 0.000 1.068 106 E HN 0.709 nan 8.360 nan 0.000 0.401 107 A N 6.645 129.466 122.820 0.002 0.000 3.176 107 A HA 0.292 4.611 4.320 -0.001 0.000 0.265 107 A C 0.122 177.702 177.584 -0.007 0.000 0.936 107 A CA -0.578 51.471 52.037 0.020 0.000 1.033 107 A CB -0.567 18.431 19.000 -0.003 0.000 1.158 107 A HN 0.621 nan 8.150 nan 0.000 0.485 108 I N -3.008 117.553 120.570 -0.014 0.000 3.501 108 I HA 0.710 4.879 4.170 -0.001 0.000 0.297 108 I C 0.667 176.783 176.117 -0.002 0.000 1.199 108 I CA -1.239 60.045 61.300 -0.027 0.000 0.987 108 I CB 0.927 38.889 38.000 -0.064 0.000 1.365 108 I HN -0.059 nan 8.210 nan 0.000 0.574 109 V N 2.011 121.920 119.914 -0.009 0.000 2.790 109 V HA -0.149 3.970 4.120 -0.001 0.000 0.304 109 V C 0.614 176.701 176.094 -0.012 0.000 1.142 109 V CA 0.465 62.767 62.300 0.002 0.000 1.282 109 V CB 0.099 31.900 31.823 -0.037 0.000 0.877 109 V HN 0.899 nan 8.190 nan 0.000 0.504 110 E N 6.277 126.499 120.200 0.036 0.000 1.775 110 E HA 0.162 4.512 4.350 -0.001 0.000 0.266 110 E C -0.210 176.315 176.600 -0.125 0.000 1.191 110 E CA 0.303 56.714 56.400 0.018 0.000 1.048 110 E CB -0.303 29.457 29.700 0.100 0.000 1.081 110 E HN 0.693 nan 8.360 nan 0.000 0.434 111 N N 4.552 123.173 118.700 -0.131 0.000 2.519 111 N HA 0.023 4.762 4.740 -0.001 0.000 0.291 111 N C 0.118 175.581 175.510 -0.078 0.000 1.107 111 N CA -0.425 52.516 53.050 -0.182 0.000 0.904 111 N CB 1.143 39.468 38.487 -0.270 0.000 1.500 111 N HN 0.385 nan 8.380 nan 0.000 0.510 112 L N 5.414 126.605 121.223 -0.054 0.000 1.990 112 L HA -0.082 4.258 4.340 -0.001 0.000 0.213 112 L C 2.368 179.239 176.870 0.001 0.000 1.072 112 L CA 2.078 56.915 54.840 -0.004 0.000 0.755 112 L CB -0.557 41.499 42.059 -0.005 0.000 0.889 112 L HN 0.725 nan 8.230 nan 0.000 0.432 113 K N -1.013 119.371 120.400 -0.026 0.000 2.044 113 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 113 K C 1.856 178.447 176.600 -0.015 0.000 1.049 113 K CA 2.235 58.510 56.287 -0.019 0.000 0.927 113 K CB -0.217 32.261 32.500 -0.037 0.000 0.713 113 K HN 0.332 nan 8.250 nan 0.000 0.443 114 V N 1.390 121.281 119.914 -0.038 0.000 2.427 114 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 114 V C 2.195 178.274 176.094 -0.024 0.000 1.051 114 V CA 1.849 64.124 62.300 -0.042 0.000 1.048 114 V CB -0.393 31.387 31.823 -0.072 0.000 0.666 114 V HN 0.344 nan 8.190 nan 0.000 0.456 115 K N 0.195 120.602 120.400 0.013 0.000 2.097 115 K HA -0.120 4.199 4.320 -0.001 0.000 0.205 115 K C 1.996 178.698 176.600 0.169 0.000 1.050 115 K CA 1.686 58.019 56.287 0.077 0.000 0.938 115 K CB -0.272 32.330 32.500 0.170 0.000 0.718 115 K HN 0.575 nan 8.250 nan 0.000 0.442 116 N N 0.590 119.375 118.700 0.141 0.000 2.142 116 N HA -0.192 4.547 4.740 -0.001 0.000 0.186 116 N C 1.854 177.438 175.510 0.123 0.000 1.023 116 N CA 0.801 53.944 53.050 0.153 0.000 0.852 116 N CB 0.050 38.583 38.487 0.077 0.000 0.998 116 N HN 0.251 nan 8.380 nan 0.000 0.424 117 E N 1.091 121.325 120.200 0.058 0.000 2.085 117 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 117 E C 2.069 178.684 176.600 0.025 0.000 0.994 117 E CA 0.828 57.250 56.400 0.036 0.000 0.801 117 E CB -0.005 29.698 29.700 0.004 0.000 0.743 117 E HN 0.199 nan 8.360 nan 0.000 0.453 118 L N 0.134 121.336 121.223 -0.036 0.000 1.994 118 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 118 L C 2.111 178.902 176.870 -0.131 0.000 1.071 118 L CA 1.807 56.557 54.840 -0.151 0.000 0.745 118 L CB -0.715 41.150 42.059 -0.322 0.000 0.892 118 L HN 0.131 nan 8.230 nan 0.000 0.431 119 F N 0.347 120.323 119.950 0.044 0.000 2.234 119 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 119 F C 2.566 178.486 175.800 0.200 0.000 1.087 119 F CA 1.698 59.763 58.000 0.108 0.000 1.340 119 F CB -0.677 38.465 39.000 0.236 0.000 1.031 119 F HN 0.163 nan 8.300 nan 0.000 0.500 120 K N 0.539 121.123 120.400 0.307 0.000 2.063 120 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 120 K C 2.434 179.170 176.600 0.227 0.000 1.048 120 K CA 1.549 57.973 56.287 0.230 0.000 0.928 120 K CB -0.126 32.458 32.500 0.141 0.000 0.713 120 K HN 0.151 nan 8.250 nan 0.000 0.442 121 R N 0.666 121.281 120.500 0.192 0.000 2.062 121 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 121 R C 2.374 178.880 176.300 0.343 0.000 1.136 121 R CA 1.359 57.593 56.100 0.223 0.000 0.948 121 R CB -0.286 30.098 30.300 0.140 0.000 0.845 121 R HN 0.215 nan 8.270 nan 0.000 0.430 122 L N 0.890 122.271 121.223 0.265 0.000 2.131 122 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 122 L C 2.139 179.358 176.870 0.582 0.000 1.092 122 L CA 1.243 56.277 54.840 0.323 0.000 0.759 122 L CB -0.616 41.450 42.059 0.011 0.000 0.903 122 L HN 0.313 nan 8.230 nan 0.000 0.435 123 D N 0.725 121.490 120.400 0.609 0.000 2.190 123 D HA -0.201 4.439 4.640 -0.001 0.000 0.200 123 D C 2.073 178.540 176.300 0.279 0.000 0.992 123 D CA 1.403 55.700 54.000 0.495 0.000 0.854 123 D CB 0.151 41.166 40.800 0.358 0.000 0.936 123 D HN 0.239 nan 8.370 nan 0.000 0.462 124 K N -1.316 119.229 120.400 0.241 0.000 2.155 124 K HA -0.043 4.276 4.320 -0.001 0.000 0.203 124 K C 1.847 178.420 176.600 -0.045 0.000 1.052 124 K CA 0.735 57.045 56.287 0.038 0.000 0.948 124 K CB -0.062 32.388 32.500 -0.084 0.000 0.728 124 K HN 0.210 nan 8.250 nan 0.000 0.448 125 F N 1.169 121.211 119.950 0.153 0.000 2.446 125 F HA 0.211 4.737 4.527 -0.001 0.000 0.292 125 F C 1.204 177.182 175.800 0.296 0.000 1.096 125 F CA -0.452 57.644 58.000 0.159 0.000 1.438 125 F CB -0.243 38.818 39.000 0.101 0.000 1.107 125 F HN -0.162 nan 8.300 nan 0.000 0.546 126 A N 1.187 124.282 122.820 0.458 0.000 2.520 126 A HA 0.448 4.767 4.320 -0.001 0.000 0.235 126 A C 0.663 178.331 177.584 0.139 0.000 1.065 126 A CA -0.045 52.189 52.037 0.329 0.000 0.764 126 A CB -0.375 18.893 19.000 0.447 0.000 1.002 126 A HN 0.296 nan 8.150 nan 0.000 0.502 127 A N 0.637 123.420 122.820 -0.062 0.000 2.448 127 A HA 0.274 4.593 4.320 -0.001 0.000 0.239 127 A C 1.254 178.736 177.584 -0.170 0.000 1.080 127 A CA 0.523 52.420 52.037 -0.234 0.000 0.779 127 A CB -0.038 18.783 19.000 -0.297 0.000 1.026 127 A HN 1.054 nan 8.150 nan 0.000 0.499 128 E N 0.132 120.280 120.200 -0.087 0.000 2.085 128 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 128 E C 1.484 178.048 176.600 -0.060 0.000 0.994 128 E CA 1.760 58.131 56.400 -0.048 0.000 0.801 128 E CB -0.246 29.458 29.700 0.007 0.000 0.743 128 E HN 0.927 nan 8.360 nan 0.000 0.453 129 H N -0.616 118.414 119.070 -0.066 0.000 2.548 129 H HA 0.085 4.640 4.556 -0.001 0.000 0.268 129 H C 0.106 175.404 175.328 -0.051 0.000 0.975 129 H CA 0.717 56.732 56.048 -0.054 0.000 1.195 129 H CB -0.611 29.126 29.762 -0.042 0.000 1.397 129 H HN -0.124 nan 8.280 nan 0.000 0.572 130 T N 3.186 117.393 114.554 -0.579 0.000 2.871 130 T HA 0.156 4.505 4.350 -0.001 0.000 0.296 130 T C 0.697 175.297 174.700 -0.167 0.000 0.998 130 T CA 0.114 62.004 62.100 -0.350 0.000 1.162 130 T CB 0.569 69.339 68.868 -0.165 0.000 0.947 130 T HN 0.217 nan 8.240 nan 0.000 0.536 131 I N 3.839 124.384 120.570 -0.042 0.000 2.396 131 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 131 I C -0.283 175.958 176.117 0.207 0.000 0.999 131 I CA -0.627 60.670 61.300 -0.006 0.000 1.310 131 I CB 0.791 38.779 38.000 -0.021 0.000 1.404 131 I HN 0.404 nan 8.210 nan 0.000 0.496 132 F N 4.398 124.230 119.950 -0.196 0.000 2.436 132 F HA 0.671 5.197 4.527 -0.001 0.000 0.340 132 F C 0.392 175.759 175.800 -0.722 0.000 1.113 132 F CA -1.383 56.411 58.000 -0.344 0.000 1.022 132 F CB 1.562 40.318 39.000 -0.406 0.000 1.128 132 F HN 0.370 nan 8.300 nan 0.000 0.466 133 A N 2.005 124.649 122.820 -0.294 0.000 2.393 133 A HA 0.630 4.949 4.320 -0.001 0.000 0.306 133 A C -0.784 176.755 177.584 -0.074 0.000 1.050 133 A CA -0.654 51.207 52.037 -0.293 0.000 0.724 133 A CB 1.746 20.717 19.000 -0.049 0.000 1.248 133 A HN 0.585 nan 8.150 nan 0.000 0.424 134 S N 0.621 116.290 115.700 -0.053 0.000 2.475 134 S HA 0.385 4.854 4.470 -0.001 0.000 0.298 134 S C 0.298 175.023 174.600 0.209 0.000 1.119 134 S CA -0.500 57.827 58.200 0.213 0.000 1.085 134 S CB 0.818 64.216 63.200 0.331 0.000 1.028 134 S HN 0.782 nan 8.310 nan 0.000 0.489 135 N N 3.134 121.984 118.700 0.249 0.000 2.295 135 N HA 0.098 4.837 4.740 -0.001 0.000 0.221 135 N C 0.229 175.927 175.510 0.313 0.000 1.129 135 N CA -0.075 53.157 53.050 0.305 0.000 0.836 135 N CB 0.304 38.965 38.487 0.290 0.000 1.040 135 N HN 0.557 nan 8.380 nan 0.000 0.494 136 T N -1.063 113.639 114.554 0.247 0.000 2.937 136 T HA -0.019 4.330 4.350 -0.001 0.000 0.316 136 T C 1.250 176.005 174.700 0.092 0.000 1.079 136 T CA -0.049 62.164 62.100 0.189 0.000 1.131 136 T CB 0.346 69.334 68.868 0.200 0.000 1.000 136 T HN 0.377 nan 8.240 nan 0.000 0.549 137 C N 2.301 121.622 119.300 0.035 0.000 2.551 137 C HA 0.189 4.648 4.460 -0.001 0.000 0.277 137 C C 2.430 177.350 174.990 -0.117 0.000 1.349 137 C CA 0.513 59.496 59.018 -0.058 0.000 1.750 137 C CB -0.727 27.052 27.740 0.065 0.000 2.058 137 C HN 0.997 nan 8.230 nan 0.000 0.518 138 S N -1.546 114.097 115.700 -0.095 0.000 2.744 138 S HA 0.357 4.826 4.470 -0.001 0.000 0.265 138 S C 0.062 174.689 174.600 0.045 0.000 1.065 138 S CA -0.248 57.948 58.200 -0.007 0.000 1.191 138 S CB -0.298 62.727 63.200 -0.292 0.000 1.150 138 S HN 0.405 nan 8.310 nan 0.000 0.646 139 L N 1.861 123.087 121.223 0.004 0.000 2.468 139 L HA 0.470 4.809 4.340 -0.001 0.000 0.254 139 L C 0.495 177.403 176.870 0.063 0.000 1.171 139 L CA -0.623 54.247 54.840 0.050 0.000 0.809 139 L CB 0.575 42.676 42.059 0.070 0.000 1.155 139 L HN 0.255 nan 8.230 nan 0.000 0.473 140 Q N 1.062 120.906 119.800 0.074 0.000 2.296 140 Q HA 0.159 4.498 4.340 -0.001 0.000 0.257 140 Q C 0.756 176.832 176.000 0.128 0.000 0.942 140 Q CA -0.638 55.222 55.803 0.094 0.000 0.939 140 Q CB 1.195 29.964 28.738 0.052 0.000 1.198 140 Q HN 0.531 nan 8.270 nan 0.000 0.429 141 I N 3.201 123.899 120.570 0.213 0.000 2.248 141 I HA -0.274 3.896 4.170 -0.001 0.000 0.248 141 I C 1.843 177.998 176.117 0.063 0.000 1.107 141 I CA 1.354 62.786 61.300 0.219 0.000 1.373 141 I CB -1.304 36.866 38.000 0.283 0.000 1.055 141 I HN 0.655 nan 8.210 nan 0.000 0.418 142 T N 0.810 115.389 114.554 0.043 0.000 2.746 142 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 142 T C 2.177 176.824 174.700 -0.089 0.000 1.039 142 T CA 1.814 63.897 62.100 -0.029 0.000 1.142 142 T CB -0.103 68.764 68.868 -0.001 0.000 0.866 142 T HN 0.331 nan 8.240 nan 0.000 0.444 143 S N 1.169 116.838 115.700 -0.051 0.000 2.356 143 S HA 0.002 4.471 4.470 -0.001 0.000 0.223 143 S C 2.050 176.581 174.600 -0.116 0.000 1.032 143 S CA 0.977 59.142 58.200 -0.059 0.000 1.005 143 S CB -0.396 62.795 63.200 -0.016 0.000 0.867 143 S HN 0.449 nan 8.310 nan 0.000 0.449 144 I N 1.807 122.297 120.570 -0.134 0.000 2.286 144 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 144 I C 2.690 178.419 176.117 -0.646 0.000 1.115 144 I CA 1.003 62.176 61.300 -0.211 0.000 1.392 144 I CB -0.538 37.439 38.000 -0.038 0.000 1.065 144 I HN 0.253 nan 8.210 nan 0.000 0.418 145 A N 1.055 123.324 122.820 -0.918 0.000 1.933 145 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 145 A C 1.892 179.167 177.584 -0.515 0.000 1.175 145 A CA 1.655 52.977 52.037 -1.192 0.000 0.628 145 A CB -0.612 17.983 19.000 -0.676 0.000 0.814 145 A HN 0.409 nan 8.150 nan 0.000 0.444 146 N N 0.242 118.765 118.700 -0.293 0.000 2.571 146 N HA 0.066 4.805 4.740 -0.001 0.000 0.189 146 N C 1.256 176.703 175.510 -0.105 0.000 1.154 146 N CA 0.875 53.834 53.050 -0.152 0.000 0.907 146 N CB -0.148 38.280 38.487 -0.097 0.000 0.977 146 N HN 0.515 nan 8.380 nan 0.000 0.449 147 A N -0.140 122.605 122.820 -0.124 0.000 2.218 147 A HA 0.044 4.363 4.320 -0.001 0.000 0.209 147 A C 1.330 178.934 177.584 0.033 0.000 1.168 147 A CA 0.613 52.639 52.037 -0.019 0.000 0.804 147 A CB 0.006 19.026 19.000 0.032 0.000 0.834 147 A HN 0.339 nan 8.150 nan 0.000 0.482 148 T N -4.172 110.377 114.554 -0.009 0.000 2.773 148 T HA 0.477 4.826 4.350 -0.001 0.000 0.278 148 T C 0.255 174.954 174.700 -0.002 0.000 1.011 148 T CA 0.371 62.505 62.100 0.056 0.000 1.014 148 T CB 1.426 70.381 68.868 0.144 0.000 1.293 148 T HN 0.328 nan 8.240 nan 0.000 0.554 149 T N -1.878 112.679 114.554 0.005 0.000 3.331 149 T HA 0.364 4.713 4.350 -0.001 0.000 0.282 149 T C 0.563 175.242 174.700 -0.034 0.000 1.010 149 T CA -0.667 61.424 62.100 -0.016 0.000 0.928 149 T CB -0.352 68.511 68.868 -0.007 0.000 1.154 149 T HN 0.725 nan 8.240 nan 0.000 0.516 150 R N 0.392 120.864 120.500 -0.046 0.000 2.659 150 R HA 0.246 4.585 4.340 -0.001 0.000 0.418 150 R C 0.844 177.134 176.300 -0.018 0.000 1.076 150 R CA -0.110 55.941 56.100 -0.081 0.000 1.093 150 R CB 0.123 30.289 30.300 -0.224 0.000 1.400 150 R HN 0.200 nan 8.270 nan 0.000 0.583 151 Q N 0.752 120.546 119.800 -0.009 0.000 2.268 151 Q HA -0.230 4.110 4.340 -0.001 0.000 0.210 151 Q C 1.338 177.375 176.000 0.062 0.000 0.988 151 Q CA 2.270 58.086 55.803 0.022 0.000 0.883 151 Q CB -0.034 28.688 28.738 -0.026 0.000 0.911 151 Q HN 0.534 nan 8.270 nan 0.000 0.430 152 D N -0.263 120.153 120.400 0.026 0.000 2.264 152 D HA -0.161 4.478 4.640 -0.001 0.000 0.208 152 D C 0.936 177.258 176.300 0.038 0.000 0.966 152 D CA 0.817 54.835 54.000 0.029 0.000 0.864 152 D CB -0.040 40.766 40.800 0.010 0.000 0.933 152 D HN 0.135 nan 8.370 nan 0.000 0.499 153 R N -1.055 119.457 120.500 0.019 0.000 2.552 153 R HA 0.284 4.623 4.340 -0.001 0.000 0.314 153 R C -0.858 175.454 176.300 0.020 0.000 1.041 153 R CA -0.361 55.733 56.100 -0.011 0.000 1.076 153 R CB -0.077 30.161 30.300 -0.103 0.000 1.290 153 R HN 0.052 nan 8.270 nan 0.000 0.563 154 F N 0.260 120.181 119.950 -0.048 0.000 2.495 154 F HA 0.751 5.277 4.527 -0.001 0.000 0.327 154 F C -0.399 175.398 175.800 -0.004 0.000 1.103 154 F CA -0.964 57.016 58.000 -0.034 0.000 0.949 154 F CB 1.394 40.348 39.000 -0.076 0.000 1.142 154 F HN 0.020 nan 8.300 nan 0.000 0.457 155 A N 2.783 125.530 122.820 -0.122 0.000 2.564 155 A HA 0.722 5.042 4.320 -0.001 0.000 0.291 155 A C -1.159 176.388 177.584 -0.062 0.000 1.102 155 A CA -0.384 51.681 52.037 0.047 0.000 0.660 155 A CB 0.674 19.710 19.000 0.060 0.000 1.283 155 A HN 1.110 nan 8.150 nan 0.000 0.430 156 G N -0.697 108.112 108.800 0.014 0.000 2.348 156 G HA2 0.604 4.563 3.960 -0.001 0.000 0.312 156 G HA3 0.604 4.563 3.960 -0.001 0.000 0.312 156 G C -1.371 173.491 174.900 -0.063 0.000 1.126 156 G CA -0.275 44.809 45.100 -0.027 0.000 0.865 156 G HN 1.109 nan 8.290 nan 0.000 0.474 157 L N 2.585 123.805 121.223 -0.005 0.000 2.442 157 L HA 0.368 4.708 4.340 -0.001 0.000 0.261 157 L C -0.563 176.327 176.870 0.033 0.000 1.000 157 L CA -0.715 54.111 54.840 -0.023 0.000 0.882 157 L CB 1.006 43.120 42.059 0.093 0.000 1.207 157 L HN 0.701 nan 8.230 nan 0.000 0.443 158 H N 4.661 123.606 119.070 -0.208 0.000 2.597 158 H HA 0.369 4.924 4.556 -0.001 0.000 0.303 158 H C -1.005 174.194 175.328 -0.215 0.000 1.057 158 H CA -0.523 55.447 56.048 -0.130 0.000 1.261 158 H CB 0.656 30.352 29.762 -0.110 0.000 1.397 158 H HN 0.437 nan 8.280 nan 0.000 0.461 159 F N 3.700 123.489 119.950 -0.269 0.000 2.380 159 F HA 0.314 4.841 4.527 -0.001 0.000 0.319 159 F C -0.264 175.167 175.800 -0.615 0.000 1.113 159 F CA -0.471 57.411 58.000 -0.196 0.000 1.056 159 F CB 0.725 39.681 39.000 -0.073 0.000 1.289 159 F HN 0.385 nan 8.300 nan 0.000 0.515 160 F N 0.369 120.347 119.950 0.046 0.000 2.520 160 F HA 0.298 4.824 4.527 -0.001 0.000 0.322 160 F C 0.057 175.895 175.800 0.064 0.000 1.103 160 F CA -1.261 56.736 58.000 -0.005 0.000 0.926 160 F CB 1.046 40.032 39.000 -0.025 0.000 1.154 160 F HN 0.253 nan 8.300 nan 0.000 0.453 161 N N 4.818 123.611 118.700 0.155 0.000 2.431 161 N HA 0.186 4.925 4.740 -0.001 0.000 0.265 161 N C -2.687 173.006 175.510 0.306 0.000 1.184 161 N CA -1.417 51.740 53.050 0.178 0.000 0.943 161 N CB 0.546 39.114 38.487 0.136 0.000 1.080 161 N HN 0.209 nan 8.380 nan 0.000 0.477 162 P HA 0.101 nan 4.420 nan 0.000 0.292 162 P C 0.873 178.252 177.300 0.131 0.000 1.287 162 P CA -0.458 62.747 63.100 0.175 0.000 0.800 162 P CB 1.496 33.319 31.700 0.205 0.000 0.945 163 V N 4.657 124.622 119.914 0.084 0.000 2.324 163 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 163 V C -0.624 175.516 176.094 0.077 0.000 1.060 163 V CA 2.280 64.630 62.300 0.083 0.000 1.042 163 V CB -2.329 29.471 31.823 -0.038 0.000 0.650 163 V HN 0.575 nan 8.190 nan 0.000 0.450 164 P HA -0.032 nan 4.420 nan 0.000 0.230 164 P C 1.332 178.673 177.300 0.068 0.000 1.158 164 P CA 0.948 64.085 63.100 0.062 0.000 0.769 164 P CB 0.127 31.865 31.700 0.063 0.000 0.807 165 V N -2.740 117.221 119.914 0.078 0.000 2.948 165 V HA 0.111 4.230 4.120 -0.001 0.000 0.234 165 V C 0.961 177.094 176.094 0.065 0.000 1.205 165 V CA 0.462 62.800 62.300 0.064 0.000 1.234 165 V CB -0.561 31.299 31.823 0.062 0.000 1.020 165 V HN -0.053 nan 8.190 nan 0.000 0.491 166 M N 1.596 121.254 119.600 0.096 0.000 2.327 166 M HA 0.095 4.574 4.480 -0.001 0.000 0.353 166 M C 0.992 177.342 176.300 0.082 0.000 1.539 166 M CA 0.629 55.984 55.300 0.091 0.000 1.039 166 M CB -0.417 32.288 32.600 0.176 0.000 1.967 166 M HN 0.225 nan 8.290 nan 0.000 0.459 167 K N 1.590 122.001 120.400 0.018 0.000 2.228 167 K HA 0.040 4.359 4.320 -0.001 0.000 0.202 167 K C 0.516 177.116 176.600 -0.000 0.000 1.051 167 K CA 0.205 56.503 56.287 0.018 0.000 0.960 167 K CB 0.087 32.586 32.500 -0.002 0.000 0.743 167 K HN 0.409 nan 8.250 nan 0.000 0.458 168 L N 1.248 122.412 121.223 -0.098 0.000 2.439 168 L HA 0.085 4.425 4.340 -0.001 0.000 0.269 168 L C -0.716 176.134 176.870 -0.034 0.000 1.179 168 L CA 0.287 55.015 54.840 -0.187 0.000 0.828 168 L CB 1.065 42.793 42.059 -0.552 0.000 1.106 168 L HN -0.254 nan 8.230 nan 0.000 0.467 169 V N 4.575 124.462 119.914 -0.045 0.000 2.577 169 V HA 0.283 4.402 4.120 -0.001 0.000 0.294 169 V C -0.737 175.339 176.094 -0.030 0.000 1.052 169 V CA -0.748 61.494 62.300 -0.096 0.000 0.891 169 V CB 1.660 33.273 31.823 -0.349 0.000 1.017 169 V HN 0.792 nan 8.190 nan 0.000 0.436 170 E N 3.310 123.573 120.200 0.106 0.000 2.229 170 E HA 0.465 4.814 4.350 -0.001 0.000 0.283 170 E C -0.838 175.725 176.600 -0.063 0.000 1.030 170 E CA -0.396 56.045 56.400 0.068 0.000 0.836 170 E CB 2.099 31.912 29.700 0.189 0.000 1.068 170 E HN 0.434 nan 8.360 nan 0.000 0.401 171 V N 5.435 125.330 119.914 -0.032 0.000 2.347 171 V HA 0.274 4.394 4.120 -0.001 0.000 0.280 171 V C -0.265 175.851 176.094 0.036 0.000 1.021 171 V CA -0.571 61.726 62.300 -0.006 0.000 0.847 171 V CB 0.640 32.482 31.823 0.032 0.000 0.990 171 V HN 0.534 nan 8.190 nan 0.000 0.444 172 I N 6.421 126.959 120.570 -0.054 0.000 2.390 172 I HA 0.370 4.539 4.170 -0.001 0.000 0.283 172 I C 0.352 176.502 176.117 0.055 0.000 1.016 172 I CA -0.302 60.961 61.300 -0.061 0.000 1.151 172 I CB 1.123 38.938 38.000 -0.308 0.000 1.293 172 I HN 0.606 nan 8.210 nan 0.000 0.458 173 K N 3.720 124.165 120.400 0.076 0.000 2.098 173 K HA 0.738 5.057 4.320 -0.001 0.000 0.261 173 K C 0.030 176.660 176.600 0.050 0.000 0.987 173 K CA -0.706 55.624 56.287 0.072 0.000 0.916 173 K CB 1.247 33.741 32.500 -0.009 0.000 1.039 173 K HN 0.524 nan 8.250 nan 0.000 0.455 174 T N -2.310 112.283 114.554 0.066 0.000 2.922 174 T HA 0.297 4.646 4.350 -0.001 0.000 0.281 174 T C -1.926 172.786 174.700 0.019 0.000 1.005 174 T CA -1.985 60.146 62.100 0.053 0.000 0.982 174 T CB 1.231 70.138 68.868 0.065 0.000 1.158 174 T HN 0.304 nan 8.240 nan 0.000 0.566 175 P HA 0.058 nan 4.420 nan 0.000 0.220 175 P C 1.340 178.639 177.300 -0.002 0.000 1.148 175 P CA 1.180 64.277 63.100 -0.005 0.000 0.803 175 P CB -0.117 31.581 31.700 -0.005 0.000 0.782 176 M N -2.697 116.908 119.600 0.009 0.000 2.514 176 M HA 0.036 4.515 4.480 -0.001 0.000 0.258 176 M C 0.454 176.771 176.300 0.028 0.000 1.119 176 M CA 0.588 55.895 55.300 0.012 0.000 1.111 176 M CB -0.746 31.858 32.600 0.007 0.000 1.390 176 M HN -0.255 nan 8.290 nan 0.000 0.475 177 T N 2.292 116.873 114.554 0.045 0.000 2.908 177 T HA 0.094 4.444 4.350 -0.001 0.000 0.301 177 T C 0.623 175.352 174.700 0.050 0.000 1.019 177 T CA -0.188 61.953 62.100 0.067 0.000 1.152 177 T CB 0.274 69.196 68.868 0.091 0.000 0.966 177 T HN 0.431 nan 8.240 nan 0.000 0.540 178 S N 2.669 118.405 115.700 0.060 0.000 2.617 178 S HA 0.167 4.637 4.470 -0.001 0.000 0.269 178 S C 1.282 175.937 174.600 0.091 0.000 1.292 178 S CA -0.766 57.466 58.200 0.054 0.000 1.010 178 S CB 1.190 64.418 63.200 0.046 0.000 0.944 178 S HN 0.641 nan 8.310 nan 0.000 0.536 179 Q N 1.428 121.276 119.800 0.079 0.000 2.084 179 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 179 Q C 2.015 178.111 176.000 0.160 0.000 0.978 179 Q CA 2.026 57.906 55.803 0.127 0.000 0.844 179 Q CB -0.433 28.353 28.738 0.081 0.000 0.898 179 Q HN 0.868 nan 8.270 nan 0.000 0.426 180 K N -1.117 119.342 120.400 0.099 0.000 2.032 180 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 180 K C 1.975 178.625 176.600 0.083 0.000 1.048 180 K CA 1.849 58.182 56.287 0.078 0.000 0.927 180 K CB -0.281 32.251 32.500 0.052 0.000 0.712 180 K HN 0.264 nan 8.250 nan 0.000 0.441 181 T N 0.648 115.256 114.554 0.091 0.000 2.708 181 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 181 T C 1.388 176.153 174.700 0.109 0.000 1.037 181 T CA 1.460 63.608 62.100 0.081 0.000 1.146 181 T CB -0.384 68.530 68.868 0.076 0.000 0.865 181 T HN 0.275 nan 8.240 nan 0.000 0.435 182 F N 2.209 122.168 119.950 0.015 0.000 2.069 182 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 182 F C 2.270 178.084 175.800 0.023 0.000 1.113 182 F CA 1.544 59.553 58.000 0.016 0.000 1.214 182 F CB -0.392 38.615 39.000 0.012 0.000 0.978 182 F HN 0.214 nan 8.300 nan 0.000 0.474 183 E N -0.525 119.659 120.200 -0.026 0.000 2.153 183 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 183 E C 2.335 178.869 176.600 -0.110 0.000 0.988 183 E CA 1.325 57.650 56.400 -0.125 0.000 0.811 183 E CB -0.332 29.383 29.700 0.026 0.000 0.746 183 E HN 0.347 nan 8.360 nan 0.000 0.466 184 S N 0.951 116.627 115.700 -0.040 0.000 2.382 184 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 184 S C 1.985 176.588 174.600 0.005 0.000 1.027 184 S CA 0.731 58.929 58.200 -0.003 0.000 0.991 184 S CB -0.063 63.145 63.200 0.014 0.000 0.823 184 S HN 0.196 nan 8.310 nan 0.000 0.469 185 L N 0.688 121.879 121.223 -0.055 0.000 2.179 185 L HA -0.006 4.333 4.340 -0.001 0.000 0.208 185 L C 2.225 179.049 176.870 -0.078 0.000 1.096 185 L CA 0.605 55.438 54.840 -0.012 0.000 0.779 185 L CB -0.497 41.532 42.059 -0.050 0.000 0.922 185 L HN 0.194 nan 8.230 nan 0.000 0.443 186 V N -0.227 119.517 119.914 -0.283 0.000 2.358 186 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 186 V C 2.085 178.105 176.094 -0.122 0.000 1.047 186 V CA 1.757 63.881 62.300 -0.293 0.000 1.035 186 V CB -0.450 31.097 31.823 -0.459 0.000 0.658 186 V HN 0.420 nan 8.190 nan 0.000 0.452 187 D N -0.358 120.006 120.400 -0.061 0.000 2.117 187 D HA -0.178 4.461 4.640 -0.001 0.000 0.197 187 D C 1.913 178.278 176.300 0.108 0.000 0.987 187 D CA 1.278 55.289 54.000 0.018 0.000 0.829 187 D CB -0.306 40.519 40.800 0.042 0.000 0.961 187 D HN 0.437 nan 8.370 nan 0.000 0.460 188 F N 2.132 122.072 119.950 -0.018 0.000 2.102 188 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 188 F C 2.408 178.217 175.800 0.015 0.000 1.105 188 F CA 1.191 59.203 58.000 0.020 0.000 1.239 188 F CB -0.508 38.491 39.000 -0.001 0.000 0.991 188 F HN -0.176 nan 8.300 nan 0.000 0.474 189 S N 0.539 116.164 115.700 -0.125 0.000 2.365 189 S HA -0.259 4.210 4.470 -0.001 0.000 0.225 189 S C 1.940 176.439 174.600 -0.168 0.000 1.039 189 S CA 1.849 59.913 58.200 -0.227 0.000 1.033 189 S CB -0.419 62.684 63.200 -0.161 0.000 0.887 189 S HN 0.429 nan 8.310 nan 0.000 0.447 190 K N 1.231 121.571 120.400 -0.101 0.000 2.148 190 K HA 0.071 4.390 4.320 -0.001 0.000 0.204 190 K C 2.369 178.949 176.600 -0.034 0.000 1.050 190 K CA 1.010 57.257 56.287 -0.067 0.000 0.942 190 K CB -0.286 32.179 32.500 -0.058 0.000 0.724 190 K HN 0.346 nan 8.250 nan 0.000 0.446 191 A N 1.312 124.130 122.820 -0.004 0.000 1.972 191 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 191 A C 1.876 179.496 177.584 0.060 0.000 1.169 191 A CA 1.101 53.188 52.037 0.085 0.000 0.635 191 A CB -0.466 18.694 19.000 0.266 0.000 0.810 191 A HN 0.179 nan 8.150 nan 0.000 0.446 192 L N -0.938 120.215 121.223 -0.117 0.000 2.599 192 L HA 0.158 4.498 4.340 -0.001 0.000 0.230 192 L C 1.560 178.413 176.870 -0.029 0.000 1.141 192 L CA 0.444 55.211 54.840 -0.122 0.000 0.877 192 L CB -0.454 41.423 42.059 -0.303 0.000 1.009 192 L HN 0.570 nan 8.230 nan 0.000 0.447 193 G N 0.128 108.918 108.800 -0.017 0.000 2.176 193 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.252 193 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.252 193 G C 0.255 175.158 174.900 0.003 0.000 1.024 193 G CA 0.078 45.178 45.100 0.001 0.000 0.755 193 G HN 0.193 nan 8.290 nan 0.000 0.507 194 K N -0.563 119.828 120.400 -0.015 0.000 2.210 194 K HA 0.563 4.882 4.320 -0.001 0.000 0.236 194 K C -0.348 176.262 176.600 0.017 0.000 1.016 194 K CA -0.928 55.364 56.287 0.010 0.000 0.913 194 K CB 1.057 33.554 32.500 -0.005 0.000 1.141 194 K HN 0.396 nan 8.250 nan 0.000 0.462 195 H N 2.127 121.158 119.070 -0.065 0.000 2.697 195 H HA 0.264 4.819 4.556 -0.001 0.000 0.270 195 H C -2.214 173.065 175.328 -0.083 0.000 1.188 195 H CA -1.867 54.141 56.048 -0.067 0.000 1.322 195 H CB 0.827 30.551 29.762 -0.063 0.000 1.405 195 H HN 0.171 nan 8.280 nan 0.000 0.502 196 P HA 0.036 nan 4.420 nan 0.000 0.276 196 P C -0.825 176.524 177.300 0.082 0.000 1.230 196 P CA -0.255 62.842 63.100 -0.005 0.000 0.776 196 P CB 2.176 33.817 31.700 -0.098 0.000 0.888 197 V N 2.507 122.468 119.914 0.078 0.000 2.443 197 V HA 0.191 4.311 4.120 -0.001 0.000 0.293 197 V C 0.566 176.722 176.094 0.103 0.000 1.021 197 V CA -0.583 61.777 62.300 0.100 0.000 0.848 197 V CB 1.572 33.437 31.823 0.070 0.000 0.998 197 V HN 0.641 nan 8.190 nan 0.000 0.424 198 S N 4.113 119.906 115.700 0.154 0.000 2.531 198 S HA 0.364 4.833 4.470 -0.001 0.000 0.279 198 S C -0.190 174.473 174.600 0.105 0.000 1.305 198 S CA -0.177 58.141 58.200 0.198 0.000 1.058 198 S CB -0.106 63.257 63.200 0.271 0.000 0.899 198 S HN 0.843 nan 8.310 nan 0.000 0.493 199 C N 4.863 124.210 119.300 0.078 0.000 2.707 199 C HA 0.554 5.013 4.460 -0.001 0.000 0.313 199 C C 0.204 175.240 174.990 0.077 0.000 1.209 199 C CA -1.149 57.916 59.018 0.078 0.000 1.635 199 C CB 1.659 29.456 27.740 0.096 0.000 2.206 199 C HN 0.862 nan 8.230 nan 0.000 0.485 200 K N 0.854 121.320 120.400 0.110 0.000 2.219 200 K HA 0.151 4.471 4.320 -0.001 0.000 0.258 200 K C -0.227 176.502 176.600 0.214 0.000 1.008 200 K CA -0.034 56.318 56.287 0.109 0.000 0.928 200 K CB 0.402 32.952 32.500 0.083 0.000 0.983 200 K HN 0.646 nan 8.250 nan 0.000 0.484 201 D N 2.186 122.697 120.400 0.184 0.000 2.558 201 D HA 0.016 4.655 4.640 -0.001 0.000 0.221 201 D C -0.919 175.490 176.300 0.181 0.000 1.143 201 D CA -0.107 54.058 54.000 0.275 0.000 1.010 201 D CB -0.298 40.615 40.800 0.188 0.000 1.068 201 D HN 0.468 nan 8.370 nan 0.000 0.511 202 T N -0.071 114.585 114.554 0.169 0.000 2.908 202 T HA 0.612 4.961 4.350 -0.001 0.000 0.290 202 T C -2.760 171.829 174.700 -0.185 0.000 1.034 202 T CA -2.455 59.642 62.100 -0.003 0.000 1.010 202 T CB 1.667 70.534 68.868 -0.002 0.000 1.068 202 T HN -0.105 nan 8.240 nan 0.000 0.481 203 P HA 0.209 nan 4.420 nan 0.000 0.256 203 P C 1.180 178.220 177.300 -0.433 0.000 1.173 203 P CA 1.489 64.371 63.100 -0.365 0.000 0.768 203 P CB -0.220 31.155 31.700 -0.542 0.000 0.758 204 G N 2.645 111.231 108.800 -0.357 0.000 2.184 204 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.264 204 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.264 204 G C 0.538 175.354 174.900 -0.140 0.000 0.975 204 G CA 0.110 45.140 45.100 -0.117 0.000 0.642 204 G HN 0.403 nan 8.290 nan 0.000 0.536 205 F N -1.712 118.291 119.950 0.088 0.000 3.078 205 F HA -0.361 4.165 4.527 -0.002 0.000 0.250 205 F C 2.356 178.217 175.800 0.101 0.000 1.463 205 F CA 1.776 59.831 58.000 0.092 0.000 1.788 205 F CB -1.653 37.423 39.000 0.127 0.000 0.886 205 F HN 0.166 nan 8.300 nan 0.000 0.305 206 I N -1.269 119.528 120.570 0.378 0.000 2.594 206 I HA -0.097 4.072 4.170 -0.001 0.000 0.237 206 I C 2.025 178.277 176.117 0.224 0.000 1.071 206 I CA 0.928 62.363 61.300 0.225 0.000 1.427 206 I CB -0.622 37.478 38.000 0.167 0.000 1.218 206 I HN 0.313 nan 8.210 nan 0.000 0.444 207 V N 1.785 121.880 119.914 0.301 0.000 2.219 207 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 207 V C 2.211 178.500 176.094 0.326 0.000 1.053 207 V CA 2.227 64.708 62.300 0.302 0.000 1.009 207 V CB -1.016 31.078 31.823 0.451 0.000 0.636 207 V HN 0.437 nan 8.190 nan 0.000 0.445 208 N N 0.057 119.006 118.700 0.415 0.000 2.104 208 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 208 N C 1.938 177.675 175.510 0.378 0.000 1.024 208 N CA 1.528 54.816 53.050 0.397 0.000 0.853 208 N CB -0.607 38.130 38.487 0.418 0.000 1.008 208 N HN 0.341 nan 8.380 nan 0.000 0.424 209 R N 0.989 121.624 120.500 0.226 0.000 2.159 209 R HA 0.026 4.365 4.340 -0.001 0.000 0.237 209 R C 1.767 178.124 176.300 0.095 0.000 1.131 209 R CA 1.091 57.209 56.100 0.030 0.000 0.982 209 R CB -0.336 29.928 30.300 -0.061 0.000 0.868 209 R HN 0.306 nan 8.270 nan 0.000 0.453 210 L N -1.315 119.995 121.223 0.145 0.000 2.388 210 L HA 0.117 4.456 4.340 -0.001 0.000 0.209 210 L C 1.900 178.884 176.870 0.189 0.000 1.061 210 L CA 0.072 54.989 54.840 0.130 0.000 0.834 210 L CB -0.348 41.760 42.059 0.083 0.000 1.029 210 L HN 0.155 nan 8.230 nan 0.000 0.473 211 L N -0.223 121.136 121.223 0.228 0.000 2.049 211 L HA -0.058 4.282 4.340 -0.001 0.000 0.203 211 L C 2.350 179.411 176.870 0.319 0.000 1.074 211 L CA 1.540 56.550 54.840 0.284 0.000 0.749 211 L CB -0.256 41.951 42.059 0.247 0.000 0.907 211 L HN -0.118 nan 8.230 nan 0.000 0.439 212 V N 0.594 120.688 119.914 0.300 0.000 2.332 212 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 212 V C -0.181 176.062 176.094 0.248 0.000 1.055 212 V CA 2.261 64.714 62.300 0.256 0.000 1.038 212 V CB -1.790 30.209 31.823 0.293 0.000 0.651 212 V HN 0.369 nan 8.190 nan 0.000 0.450 213 P HA -0.177 nan 4.420 nan 0.000 0.218 213 P C 1.573 178.972 177.300 0.165 0.000 1.149 213 P CA 1.308 64.547 63.100 0.231 0.000 0.817 213 P CB -0.121 31.696 31.700 0.194 0.000 0.785 214 Y N 0.504 120.854 120.300 0.084 0.000 2.200 214 Y HA -0.148 4.401 4.550 -0.002 0.000 0.290 214 Y C 1.880 177.788 175.900 0.014 0.000 1.137 214 Y CA 1.352 59.485 58.100 0.055 0.000 1.163 214 Y CB -1.279 37.224 38.460 0.071 0.000 0.988 214 Y HN -0.208 nan 8.280 nan 0.000 0.518 215 L N -0.487 120.487 121.223 -0.415 0.000 2.046 215 L HA -0.256 4.083 4.340 -0.001 0.000 0.208 215 L C 2.492 179.140 176.870 -0.370 0.000 1.077 215 L CA 1.270 55.773 54.840 -0.560 0.000 0.747 215 L CB -0.571 41.327 42.059 -0.267 0.000 0.896 215 L HN 0.304 nan 8.230 nan 0.000 0.432 216 M N -0.825 118.686 119.600 -0.149 0.000 2.117 216 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 216 M C 2.241 178.498 176.300 -0.073 0.000 1.065 216 M CA 1.513 56.773 55.300 -0.066 0.000 1.114 216 M CB -1.026 31.592 32.600 0.030 0.000 1.361 216 M HN 0.176 nan 8.290 nan 0.000 0.408 217 E N 0.247 120.405 120.200 -0.070 0.000 2.110 217 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 217 E C 2.099 178.661 176.600 -0.062 0.000 0.988 217 E CA 1.379 57.763 56.400 -0.027 0.000 0.804 217 E CB -0.269 29.450 29.700 0.032 0.000 0.745 217 E HN 0.472 nan 8.360 nan 0.000 0.458 218 A N 1.217 123.903 122.820 -0.223 0.000 1.877 218 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 218 A C 2.337 179.863 177.584 -0.097 0.000 1.186 218 A CA 1.295 53.177 52.037 -0.259 0.000 0.620 218 A CB -0.681 17.922 19.000 -0.661 0.000 0.822 218 A HN 0.193 nan 8.150 nan 0.000 0.443 219 I N -0.856 119.603 120.570 -0.185 0.000 2.179 219 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 219 I C 2.767 179.017 176.117 0.223 0.000 1.088 219 I CA 1.512 62.884 61.300 0.120 0.000 1.357 219 I CB -0.427 37.632 38.000 0.099 0.000 1.051 219 I HN 0.301 nan 8.210 nan 0.000 0.409 220 R N 0.575 121.137 120.500 0.103 0.000 2.096 220 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 220 R C 2.395 178.749 176.300 0.090 0.000 1.127 220 R CA 1.288 57.438 56.100 0.083 0.000 0.968 220 R CB -0.541 29.787 30.300 0.046 0.000 0.861 220 R HN 0.390 nan 8.270 nan 0.000 0.440 221 L N 0.220 121.511 121.223 0.113 0.000 2.046 221 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 221 L C 2.448 179.412 176.870 0.156 0.000 1.077 221 L CA 1.430 56.340 54.840 0.116 0.000 0.747 221 L CB -0.330 41.802 42.059 0.122 0.000 0.896 221 L HN 0.149 nan 8.230 nan 0.000 0.432 222 Y N 1.013 121.374 120.300 0.102 0.000 2.163 222 Y HA -0.246 4.303 4.550 -0.002 0.000 0.288 222 Y C 2.327 178.246 175.900 0.032 0.000 1.136 222 Y CA 1.961 60.094 58.100 0.055 0.000 1.147 222 Y CB -0.381 38.113 38.460 0.057 0.000 0.987 222 Y HN 0.297 nan 8.280 nan 0.000 0.509 223 E N -0.143 119.956 120.200 -0.168 0.000 2.204 223 E HA -0.210 4.139 4.350 -0.001 0.000 0.195 223 E C 2.213 178.709 176.600 -0.172 0.000 0.990 223 E CA 0.824 57.062 56.400 -0.269 0.000 0.821 223 E CB -0.159 29.502 29.700 -0.065 0.000 0.750 223 E HN 0.384 nan 8.360 nan 0.000 0.477 224 R N -0.357 120.095 120.500 -0.080 0.000 2.189 224 R HA -0.071 4.268 4.340 -0.001 0.000 0.218 224 R C 1.251 177.512 176.300 -0.064 0.000 1.074 224 R CA 0.990 57.062 56.100 -0.046 0.000 0.991 224 R CB 0.042 30.340 30.300 -0.003 0.000 0.883 224 R HN 0.287 nan 8.270 nan 0.000 0.457 225 G N -0.202 108.539 108.800 -0.099 0.000 2.157 225 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.248 225 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.248 225 G C 0.283 175.176 174.900 -0.012 0.000 0.979 225 G CA 0.430 45.482 45.100 -0.080 0.000 0.650 225 G HN 0.375 nan 8.290 nan 0.000 0.529 226 D N 0.388 120.796 120.400 0.013 0.000 2.178 226 D HA 0.376 5.016 4.640 -0.001 0.000 0.202 226 D C 1.481 177.812 176.300 0.052 0.000 0.974 226 D CA 1.968 55.988 54.000 0.033 0.000 0.841 226 D CB 0.126 40.952 40.800 0.042 0.000 0.953 226 D HN 1.310 nan 8.370 nan 0.000 0.478 227 A N -0.589 122.281 122.820 0.084 0.000 2.601 227 A HA 0.523 4.842 4.320 -0.001 0.000 0.291 227 A C -0.544 177.126 177.584 0.144 0.000 1.075 227 A CA -0.515 51.577 52.037 0.092 0.000 0.671 227 A CB 0.946 19.997 19.000 0.085 0.000 1.277 227 A HN 0.014 nan 8.150 nan 0.000 0.417 228 S N 0.200 115.950 115.700 0.084 0.000 2.617 228 S HA 0.362 4.831 4.470 -0.001 0.000 0.269 228 S C 0.693 175.196 174.600 -0.162 0.000 1.292 228 S CA -0.033 58.186 58.200 0.031 0.000 1.010 228 S CB 1.026 64.230 63.200 0.007 0.000 0.944 228 S HN 0.696 nan 8.310 nan 0.000 0.536 229 K N 1.026 121.080 120.400 -0.575 0.000 2.063 229 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 229 K C 1.902 178.364 176.600 -0.230 0.000 1.048 229 K CA 1.866 57.569 56.287 -0.973 0.000 0.928 229 K CB -0.284 31.232 32.500 -1.640 0.000 0.713 229 K HN 0.645 nan 8.250 nan 0.000 0.442 230 E N 1.089 121.243 120.200 -0.078 0.000 2.051 230 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 230 E C 1.714 178.330 176.600 0.026 0.000 0.991 230 E CA 1.456 57.874 56.400 0.030 0.000 0.799 230 E CB -0.146 29.561 29.700 0.012 0.000 0.748 230 E HN 0.227 nan 8.360 nan 0.000 0.449 231 D N -0.049 120.359 120.400 0.013 0.000 2.144 231 D HA -0.080 4.560 4.640 -0.001 0.000 0.200 231 D C 2.018 178.352 176.300 0.057 0.000 0.978 231 D CA 0.689 54.706 54.000 0.029 0.000 0.833 231 D CB -0.154 40.661 40.800 0.026 0.000 0.961 231 D HN 0.181 nan 8.370 nan 0.000 0.470 232 I N 1.204 121.822 120.570 0.080 0.000 2.208 232 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 232 I C 1.907 178.120 176.117 0.159 0.000 1.097 232 I CA 1.078 62.464 61.300 0.142 0.000 1.363 232 I CB -0.095 38.060 38.000 0.257 0.000 1.051 232 I HN -0.127 nan 8.210 nan 0.000 0.413 233 D N 0.392 120.903 120.400 0.185 0.000 2.097 233 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 233 D C 2.245 178.607 176.300 0.103 0.000 0.989 233 D CA 1.656 55.763 54.000 0.180 0.000 0.827 233 D CB -0.433 40.488 40.800 0.202 0.000 0.966 233 D HN 0.245 nan 8.370 nan 0.000 0.456 234 T N 0.848 115.442 114.554 0.067 0.000 2.684 234 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 234 T C 1.997 176.713 174.700 0.026 0.000 1.036 234 T CA 1.761 63.883 62.100 0.035 0.000 1.148 234 T CB -0.387 68.493 68.868 0.020 0.000 0.863 234 T HN 0.204 nan 8.240 nan 0.000 0.436 235 A N 1.846 124.684 122.820 0.030 0.000 1.883 235 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 235 A C 2.304 179.874 177.584 -0.023 0.000 1.186 235 A CA 1.596 53.639 52.037 0.009 0.000 0.624 235 A CB -0.580 18.433 19.000 0.022 0.000 0.822 235 A HN 0.318 nan 8.150 nan 0.000 0.444 236 M N -0.303 119.296 119.600 -0.001 0.000 2.175 236 M HA -0.073 4.406 4.480 -0.001 0.000 0.264 236 M C 1.889 178.118 176.300 -0.118 0.000 1.063 236 M CA 1.462 56.711 55.300 -0.085 0.000 1.119 236 M CB -1.153 31.491 32.600 0.074 0.000 1.377 236 M HN 0.417 nan 8.290 nan 0.000 0.415 237 K N 0.097 120.500 120.400 0.005 0.000 2.031 237 K HA 0.017 4.337 4.320 -0.001 0.000 0.205 237 K C 2.038 178.631 176.600 -0.012 0.000 1.049 237 K CA 0.951 57.257 56.287 0.030 0.000 0.939 237 K CB -0.088 32.443 32.500 0.053 0.000 0.717 237 K HN 0.285 nan 8.250 nan 0.000 0.438 238 L N -0.416 120.795 121.223 -0.020 0.000 2.341 238 L HA 0.024 4.363 4.340 -0.001 0.000 0.214 238 L C 2.279 179.121 176.870 -0.046 0.000 1.115 238 L CA 0.824 55.649 54.840 -0.025 0.000 0.820 238 L CB -0.248 41.803 42.059 -0.014 0.000 0.944 238 L HN 0.309 nan 8.230 nan 0.000 0.452 239 G N -0.669 108.086 108.800 -0.075 0.000 2.510 239 G HA2 0.073 4.032 3.960 -0.001 0.000 0.212 239 G HA3 0.073 4.032 3.960 -0.001 0.000 0.212 239 G C 1.407 176.220 174.900 -0.145 0.000 1.151 239 G CA 0.687 45.732 45.100 -0.092 0.000 0.817 239 G HN 0.349 nan 8.290 nan 0.000 0.534 240 A N -0.373 122.291 122.820 -0.259 0.000 2.390 240 A HA 0.511 4.830 4.320 -0.001 0.000 0.232 240 A C 1.814 179.253 177.584 -0.242 0.000 1.233 240 A CA 1.118 52.917 52.037 -0.396 0.000 0.907 240 A CB -0.225 18.209 19.000 -0.942 0.000 0.967 240 A HN 1.499 nan 8.150 nan 0.000 0.512 241 G N -0.975 107.760 108.800 -0.109 0.000 2.179 241 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.257 241 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.257 241 G C -0.089 174.917 174.900 0.175 0.000 1.010 241 G CA 0.401 45.517 45.100 0.026 0.000 0.736 241 G HN 0.350 nan 8.290 nan 0.000 0.513 242 Y N -0.501 119.794 120.300 -0.007 0.000 2.397 242 Y HA 0.311 4.861 4.550 0.001 0.000 0.335 242 Y C -0.423 175.477 175.900 -0.000 0.000 1.213 242 Y CA -1.925 56.173 58.100 -0.003 0.000 1.391 242 Y CB 0.325 38.796 38.460 0.018 0.000 1.293 242 Y HN -0.013 nan 8.280 nan 0.000 0.557 243 P HA -0.078 nan 4.420 nan 0.000 0.217 243 P C -0.223 177.104 177.300 0.045 0.000 1.150 243 P CA 1.720 64.847 63.100 0.044 0.000 0.832 243 P CB 0.380 32.071 31.700 -0.014 0.000 0.787 244 M N -1.608 118.037 119.600 0.076 0.000 2.501 244 M HA 0.454 4.933 4.480 -0.001 0.000 0.293 244 M C 0.338 176.741 176.300 0.171 0.000 1.192 244 M CA -0.908 54.441 55.300 0.081 0.000 0.886 244 M CB 2.521 35.128 32.600 0.012 0.000 1.710 244 M HN -0.228 nan 8.290 nan 0.000 0.457 245 G N 1.518 110.418 108.800 0.166 0.000 2.594 245 G HA2 0.306 4.265 3.960 -0.001 0.000 0.243 245 G HA3 0.306 4.265 3.960 -0.001 0.000 0.243 245 G C -1.728 173.275 174.900 0.171 0.000 1.229 245 G CA -1.041 44.180 45.100 0.203 0.000 0.843 245 G HN 0.485 nan 8.290 nan 0.000 0.578 246 P HA -0.163 nan 4.420 nan 0.000 0.216 246 P C 1.376 178.485 177.300 -0.318 0.000 1.150 246 P CA 1.369 64.346 63.100 -0.204 0.000 0.837 246 P CB 0.049 31.423 31.700 -0.543 0.000 0.786 247 F N 0.829 120.731 119.950 -0.081 0.000 2.206 247 F HA -0.043 4.482 4.527 -0.002 0.000 0.298 247 F C 2.537 178.444 175.800 0.179 0.000 1.090 247 F CA 1.110 59.028 58.000 -0.136 0.000 1.323 247 F CB -0.973 37.807 39.000 -0.368 0.000 1.028 247 F HN -0.056 nan 8.300 nan 0.000 0.492 248 E N 0.152 120.609 120.200 0.428 0.000 2.077 248 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 248 E C 2.072 178.849 176.600 0.295 0.000 0.989 248 E CA 1.144 57.785 56.400 0.401 0.000 0.800 248 E CB -0.391 29.456 29.700 0.244 0.000 0.746 248 E HN 0.254 nan 8.360 nan 0.000 0.452 249 L N 1.110 122.447 121.223 0.188 0.000 2.056 249 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 249 L C 2.040 179.031 176.870 0.202 0.000 1.078 249 L CA 1.431 56.372 54.840 0.169 0.000 0.749 249 L CB -0.371 41.753 42.059 0.108 0.000 0.901 249 L HN 0.110 nan 8.230 nan 0.000 0.433 250 L N -0.540 120.767 121.223 0.141 0.000 1.989 250 L HA -0.269 4.071 4.340 -0.001 0.000 0.211 250 L C 2.266 179.275 176.870 0.230 0.000 1.071 250 L CA 1.705 56.636 54.840 0.152 0.000 0.749 250 L CB -0.781 41.358 42.059 0.134 0.000 0.890 250 L HN 0.276 nan 8.230 nan 0.000 0.431 251 D N -1.415 119.184 120.400 0.331 0.000 2.178 251 D HA -0.228 4.411 4.640 -0.001 0.000 0.201 251 D C 1.881 178.286 176.300 0.174 0.000 0.980 251 D CA 1.120 55.303 54.000 0.304 0.000 0.842 251 D CB -0.148 40.949 40.800 0.495 0.000 0.948 251 D HN 0.318 nan 8.370 nan 0.000 0.472 252 Y N 0.885 121.229 120.300 0.072 0.000 2.242 252 Y HA -0.154 4.396 4.550 -0.001 0.000 0.291 252 Y C 2.152 178.058 175.900 0.009 0.000 1.137 252 Y CA 1.001 59.106 58.100 0.009 0.000 1.181 252 Y CB -0.109 38.375 38.460 0.039 0.000 0.989 252 Y HN -0.203 nan 8.280 nan 0.000 0.527 253 V N -0.509 119.483 119.914 0.131 0.000 2.488 253 V HA 0.122 4.241 4.120 -0.001 0.000 0.246 253 V C 0.800 176.869 176.094 -0.041 0.000 1.046 253 V CA 1.404 63.723 62.300 0.032 0.000 1.053 253 V CB -0.902 30.972 31.823 0.085 0.000 0.679 253 V HN 0.622 nan 8.190 nan 0.000 0.458 254 G N -0.778 108.013 108.800 -0.015 0.000 3.400 254 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.679 254 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.679 254 G C -0.144 174.696 174.900 -0.100 0.000 1.239 254 G CA -0.296 44.774 45.100 -0.050 0.000 1.049 254 G HN 0.127 nan 8.290 nan 0.000 0.539 255 L N 1.351 122.528 121.223 -0.076 0.000 2.201 255 L HA 0.010 4.350 4.340 -0.001 0.000 0.212 255 L C 2.748 179.375 176.870 -0.404 0.000 1.105 255 L CA 1.583 56.338 54.840 -0.142 0.000 0.775 255 L CB -0.384 41.633 42.059 -0.069 0.000 0.913 255 L HN 0.783 nan 8.230 nan 0.000 0.440 256 D N -0.866 119.120 120.400 -0.690 0.000 2.097 256 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 256 D C 1.878 177.408 176.300 -1.283 0.000 0.984 256 D CA 1.714 54.966 54.000 -1.246 0.000 0.826 256 D CB -0.732 39.028 40.800 -1.734 0.000 0.973 256 D HN 0.103 nan 8.370 nan 0.000 0.460 257 T N 0.470 114.623 114.554 -0.668 0.000 2.708 257 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 257 T C 2.036 176.553 174.700 -0.305 0.000 1.037 257 T CA 2.334 64.229 62.100 -0.343 0.000 1.146 257 T CB -0.671 68.108 68.868 -0.148 0.000 0.865 257 T HN 0.277 nan 8.240 nan 0.000 0.435 258 T N 1.683 116.071 114.554 -0.276 0.000 2.684 258 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 258 T C 1.964 176.517 174.700 -0.244 0.000 1.036 258 T CA 1.481 63.458 62.100 -0.205 0.000 1.148 258 T CB -0.223 68.574 68.868 -0.119 0.000 0.863 258 T HN 0.440 nan 8.240 nan 0.000 0.436 259 K N 0.092 120.295 120.400 -0.328 0.000 2.032 259 K HA -0.128 4.192 4.320 -0.001 0.000 0.209 259 K C 1.926 178.433 176.600 -0.156 0.000 1.048 259 K CA 1.433 57.559 56.287 -0.268 0.000 0.927 259 K CB -0.281 32.007 32.500 -0.354 0.000 0.712 259 K HN 0.211 nan 8.250 nan 0.000 0.441 260 F N 1.526 121.363 119.950 -0.190 0.000 2.134 260 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 260 F C 2.180 177.814 175.800 -0.275 0.000 1.097 260 F CA 0.677 58.562 58.000 -0.193 0.000 1.264 260 F CB -0.785 38.107 39.000 -0.179 0.000 1.001 260 F HN 0.008 nan 8.300 nan 0.000 0.479 261 I N -0.463 119.996 120.570 -0.186 0.000 2.099 261 I HA -0.311 3.858 4.170 -0.001 0.000 0.239 261 I C 2.339 177.987 176.117 -0.782 0.000 1.066 261 I CA 1.361 62.327 61.300 -0.557 0.000 1.324 261 I CB -0.684 36.947 38.000 -0.614 0.000 1.037 261 I HN -0.084 nan 8.210 nan 0.000 0.401 262 V N 0.570 120.203 119.914 -0.469 0.000 2.407 262 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 262 V C 2.065 178.123 176.094 -0.060 0.000 1.055 262 V CA 1.873 64.032 62.300 -0.235 0.000 1.049 262 V CB -0.720 31.073 31.823 -0.049 0.000 0.662 262 V HN 0.405 nan 8.190 nan 0.000 0.455 263 D N 0.771 121.148 120.400 -0.037 0.000 2.123 263 D HA -0.132 4.507 4.640 -0.001 0.000 0.196 263 D C 2.215 178.554 176.300 0.066 0.000 0.992 263 D CA 1.717 55.758 54.000 0.069 0.000 0.833 263 D CB -0.556 40.292 40.800 0.081 0.000 0.954 263 D HN 0.477 nan 8.370 nan 0.000 0.455 264 G N 0.297 109.066 108.800 -0.051 0.000 2.421 264 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 264 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 264 G C 1.308 176.263 174.900 0.092 0.000 1.171 264 G CA 0.487 45.569 45.100 -0.029 0.000 0.775 264 G HN 0.214 nan 8.290 nan 0.000 0.543 265 W N 0.279 121.499 121.300 -0.133 0.000 2.388 265 W HA 0.038 4.697 4.660 -0.002 0.000 0.294 265 W C 2.232 178.675 176.519 -0.127 0.000 1.212 265 W CA 0.709 57.869 57.345 -0.308 0.000 1.271 265 W CB -1.330 27.624 29.460 -0.844 0.000 1.126 265 W HN 0.444 nan 8.180 nan 0.000 0.535 266 H N 0.621 119.785 119.070 0.156 0.000 2.321 266 H HA -0.125 4.431 4.556 -0.001 0.000 0.300 266 H C 1.834 177.232 175.328 0.117 0.000 1.087 266 H CA 2.511 58.666 56.048 0.179 0.000 1.319 266 H CB -0.186 29.665 29.762 0.148 0.000 1.379 266 H HN 0.155 nan 8.280 nan 0.000 0.501 267 E N -0.134 120.071 120.200 0.010 0.000 2.153 267 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 267 E C 2.273 178.844 176.600 -0.048 0.000 0.988 267 E CA 1.150 57.509 56.400 -0.067 0.000 0.811 267 E CB -0.152 29.551 29.700 0.004 0.000 0.746 267 E HN 0.588 nan 8.360 nan 0.000 0.466 268 M N 0.765 120.373 119.600 0.013 0.000 2.254 268 M HA -0.091 4.388 4.480 -0.001 0.000 0.265 268 M C -0.042 176.265 176.300 0.011 0.000 1.066 268 M CA 1.320 56.632 55.300 0.019 0.000 1.123 268 M CB 0.610 33.239 32.600 0.048 0.000 1.388 268 M HN -0.191 nan 8.290 nan 0.000 0.425 269 D N 0.119 120.538 120.400 0.032 0.000 2.668 269 D HA 0.376 5.016 4.640 -0.001 0.000 0.247 269 D C 0.472 176.795 176.300 0.038 0.000 1.268 269 D CA 0.320 54.350 54.000 0.050 0.000 0.842 269 D CB 0.891 41.759 40.800 0.115 0.000 1.399 269 D HN 0.256 nan 8.370 nan 0.000 0.530 270 A N 1.954 124.711 122.820 -0.104 0.000 2.032 270 A HA -0.176 4.143 4.320 -0.001 0.000 0.221 270 A C 1.735 179.337 177.584 0.031 0.000 1.165 270 A CA 1.260 53.163 52.037 -0.224 0.000 0.645 270 A CB -0.026 18.838 19.000 -0.227 0.000 0.807 270 A HN 0.420 nan 8.150 nan 0.000 0.453 271 E N -0.004 120.225 120.200 0.049 0.000 2.385 271 E HA -0.010 4.339 4.350 -0.001 0.000 0.194 271 E C 0.205 176.852 176.600 0.078 0.000 1.013 271 E CA -0.217 56.224 56.400 0.068 0.000 0.866 271 E CB -0.350 29.372 29.700 0.037 0.000 0.832 271 E HN 0.508 nan 8.360 nan 0.000 0.500 272 N N 3.097 121.852 118.700 0.092 0.000 2.434 272 N HA -0.032 4.707 4.740 -0.001 0.000 0.268 272 N C -1.523 174.004 175.510 0.029 0.000 1.256 272 N CA -0.935 52.143 53.050 0.046 0.000 0.914 272 N CB 1.217 39.738 38.487 0.056 0.000 1.088 272 N HN -0.085 nan 8.380 nan 0.000 0.478 273 P HA -0.119 nan 4.420 nan 0.000 0.222 273 P C 1.558 178.824 177.300 -0.056 0.000 1.147 273 P CA 0.836 63.931 63.100 -0.008 0.000 0.790 273 P CB 0.408 32.103 31.700 -0.008 0.000 0.780 274 L N -0.379 120.735 121.223 -0.182 0.000 2.079 274 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 274 L C 1.945 178.679 176.870 -0.226 0.000 1.081 274 L CA 1.362 56.024 54.840 -0.296 0.000 0.752 274 L CB -1.022 40.689 42.059 -0.580 0.000 0.896 274 L HN 0.151 nan 8.230 nan 0.000 0.433 275 H N -0.846 118.327 119.070 0.172 0.000 2.488 275 H HA 0.248 4.803 4.556 -0.001 0.000 0.294 275 H C 0.051 175.433 175.328 0.091 0.000 1.088 275 H CA -0.291 55.885 56.048 0.213 0.000 1.086 275 H CB -0.025 29.944 29.762 0.345 0.000 1.569 275 H HN 0.243 nan 8.280 nan 0.000 0.548 276 Q N 2.887 122.729 119.800 0.071 0.000 2.297 276 Q HA 0.147 4.486 4.340 -0.001 0.000 0.267 276 Q C -2.027 173.895 176.000 -0.132 0.000 1.006 276 Q CA -1.720 54.021 55.803 -0.104 0.000 0.896 276 Q CB 1.248 29.970 28.738 -0.026 0.000 1.186 276 Q HN 0.316 nan 8.270 nan 0.000 0.392 277 P HA -0.036 nan 4.420 nan 0.000 0.269 277 P C -0.387 176.880 177.300 -0.055 0.000 1.209 277 P CA -0.024 62.993 63.100 -0.139 0.000 0.776 277 P CB 0.807 32.403 31.700 -0.173 0.000 0.876 278 S N 2.693 118.388 115.700 -0.007 0.000 2.457 278 S HA 0.373 4.843 4.470 -0.001 0.000 0.289 278 S C -1.668 172.952 174.600 0.033 0.000 1.163 278 S CA -1.844 56.377 58.200 0.035 0.000 1.078 278 S CB 0.608 63.864 63.200 0.094 0.000 0.987 278 S HN 0.176 nan 8.310 nan 0.000 0.482 279 P HA -0.037 nan 4.420 nan 0.000 0.216 279 P C 1.371 178.691 177.300 0.034 0.000 1.153 279 P CA 0.939 64.052 63.100 0.022 0.000 0.848 279 P CB 0.123 31.832 31.700 0.015 0.000 0.787 280 S N -0.431 115.314 115.700 0.076 0.000 2.356 280 S HA -0.137 4.332 4.470 -0.001 0.000 0.223 280 S C 1.779 176.396 174.600 0.030 0.000 1.032 280 S CA 1.008 59.270 58.200 0.103 0.000 1.005 280 S CB -1.177 62.188 63.200 0.276 0.000 0.867 280 S HN 0.061 nan 8.310 nan 0.000 0.449 281 L N 2.706 123.975 121.223 0.076 0.000 2.046 281 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 281 L C 1.644 178.477 176.870 -0.062 0.000 1.077 281 L CA 1.706 56.538 54.840 -0.014 0.000 0.747 281 L CB -0.902 41.202 42.059 0.076 0.000 0.896 281 L HN 0.120 nan 8.230 nan 0.000 0.432 282 N N -0.003 118.682 118.700 -0.025 0.000 2.166 282 N HA -0.217 4.523 4.740 -0.001 0.000 0.186 282 N C 1.813 177.312 175.510 -0.018 0.000 1.019 282 N CA 1.394 54.430 53.050 -0.023 0.000 0.856 282 N CB -0.250 38.235 38.487 -0.004 0.000 0.993 282 N HN 0.443 nan 8.380 nan 0.000 0.426 283 K N 0.904 121.291 120.400 -0.021 0.000 2.026 283 K HA -0.010 4.309 4.320 -0.001 0.000 0.208 283 K C 2.013 178.592 176.600 -0.036 0.000 1.048 283 K CA 0.743 57.018 56.287 -0.020 0.000 0.929 283 K CB -0.116 32.373 32.500 -0.018 0.000 0.713 283 K HN 0.057 nan 8.250 nan 0.000 0.439 284 L N 0.551 121.722 121.223 -0.086 0.000 2.012 284 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 284 L C 2.417 179.287 176.870 -0.000 0.000 1.073 284 L CA 1.082 55.859 54.840 -0.106 0.000 0.748 284 L CB -0.503 41.397 42.059 -0.266 0.000 0.891 284 L HN 0.059 nan 8.230 nan 0.000 0.431 285 V N 0.118 120.047 119.914 0.024 0.000 2.332 285 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 285 V C 2.743 178.961 176.094 0.207 0.000 1.055 285 V CA 1.862 64.260 62.300 0.163 0.000 1.038 285 V CB -0.894 30.898 31.823 -0.051 0.000 0.651 285 V HN 0.506 nan 8.190 nan 0.000 0.450 286 A N -0.419 122.452 122.820 0.085 0.000 1.972 286 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 286 A C 1.972 179.584 177.584 0.047 0.000 1.169 286 A CA 1.652 53.731 52.037 0.071 0.000 0.635 286 A CB -0.384 18.637 19.000 0.036 0.000 0.810 286 A HN 0.673 nan 8.150 nan 0.000 0.446 287 E N -0.108 120.102 120.200 0.016 0.000 2.465 287 E HA 0.042 4.391 4.350 -0.001 0.000 0.191 287 E C -0.447 176.101 176.600 -0.086 0.000 1.053 287 E CA -0.182 56.202 56.400 -0.028 0.000 0.869 287 E CB -0.045 29.632 29.700 -0.038 0.000 0.977 287 E HN 0.520 nan 8.360 nan 0.000 0.483 288 N N 1.582 120.223 118.700 -0.097 0.000 2.754 288 N HA -0.165 4.574 4.740 -0.001 0.000 0.248 288 N C -0.963 174.187 175.510 -0.600 0.000 1.093 288 N CA 0.929 53.704 53.050 -0.459 0.000 0.699 288 N CB -1.011 37.247 38.487 -0.381 0.000 1.016 288 N HN 0.266 nan 8.380 nan 0.000 0.552 289 K N 0.435 120.676 120.400 -0.266 0.000 2.419 289 K HA 0.260 4.579 4.320 -0.001 0.000 0.244 289 K C 0.163 176.808 176.600 0.075 0.000 1.045 289 K CA -0.441 55.758 56.287 -0.146 0.000 1.004 289 K CB 0.281 32.734 32.500 -0.079 0.000 1.376 289 K HN -0.050 nan 8.250 nan 0.000 0.460 290 F N 1.003 120.916 119.950 -0.062 0.000 2.765 290 F HA 0.237 4.763 4.527 -0.002 0.000 0.302 290 F C 1.383 177.154 175.800 -0.048 0.000 1.111 290 F CA -0.449 57.502 58.000 -0.082 0.000 1.359 290 F CB -0.197 38.751 39.000 -0.087 0.000 1.097 290 F HN 0.741 nan 8.300 nan 0.000 0.577 291 G N 0.295 109.192 108.800 0.161 0.000 2.337 291 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.197 291 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.197 291 G C 0.901 175.807 174.900 0.010 0.000 1.238 291 G CA -0.321 44.865 45.100 0.144 0.000 1.119 291 G HN 0.028 nan 8.290 nan 0.000 0.514 292 K N 0.910 121.167 120.400 -0.238 0.000 2.074 292 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 292 K C 2.585 179.075 176.600 -0.183 0.000 1.048 292 K CA 2.035 58.050 56.287 -0.454 0.000 0.926 292 K CB -0.285 31.921 32.500 -0.489 0.000 0.713 292 K HN 0.638 nan 8.250 nan 0.000 0.444 293 K N 0.629 120.963 120.400 -0.111 0.000 2.360 293 K HA -0.096 4.223 4.320 -0.001 0.000 0.201 293 K C 1.457 178.042 176.600 -0.025 0.000 1.046 293 K CA 1.812 58.066 56.287 -0.056 0.000 0.945 293 K CB -0.154 32.331 32.500 -0.025 0.000 0.750 293 K HN 0.152 nan 8.250 nan 0.000 0.464 294 T N -4.695 109.846 114.554 -0.021 0.000 3.044 294 T HA 0.364 4.713 4.350 -0.001 0.000 0.260 294 T C 1.337 176.026 174.700 -0.018 0.000 1.019 294 T CA 0.073 62.136 62.100 -0.061 0.000 0.921 294 T CB 0.777 69.537 68.868 -0.180 0.000 1.053 294 T HN 0.417 nan 8.240 nan 0.000 0.533 295 G N 1.096 109.917 108.800 0.036 0.000 2.195 295 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.246 295 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.246 295 G C -0.155 174.902 174.900 0.262 0.000 0.984 295 G CA 0.237 45.412 45.100 0.125 0.000 0.633 295 G HN 0.962 nan 8.290 nan 0.000 0.525 296 E N -1.054 119.280 120.200 0.223 0.000 2.451 296 E HA 0.542 4.891 4.350 -0.001 0.000 0.295 296 E C 0.386 177.095 176.600 0.183 0.000 0.966 296 E CA 0.047 56.595 56.400 0.248 0.000 0.808 296 E CB 0.613 30.372 29.700 0.098 0.000 1.242 296 E HN 0.712 nan 8.360 nan 0.000 0.412 297 G N 2.131 111.081 108.800 0.251 0.000 3.324 297 G HA2 0.174 4.133 3.960 -0.001 0.000 0.188 297 G HA3 0.174 4.133 3.960 -0.001 0.000 0.188 297 G C 0.022 174.924 174.900 0.003 0.000 1.384 297 G CA -0.258 44.914 45.100 0.121 0.000 0.841 297 G HN 0.422 nan 8.290 nan 0.000 0.758 298 F N 0.134 120.102 119.950 0.031 0.000 2.259 298 F HA 0.307 4.833 4.527 -0.000 0.000 0.298 298 F C 0.647 176.234 175.800 -0.355 0.000 1.088 298 F CA 0.673 58.550 58.000 -0.205 0.000 1.358 298 F CB -0.018 38.790 39.000 -0.320 0.000 1.040 298 F HN -0.000 nan 8.300 nan 0.000 0.505 299 Y N -0.635 119.775 120.300 0.183 0.000 2.602 299 Y HA 0.448 4.997 4.550 -0.002 0.000 0.330 299 Y C 0.076 175.828 175.900 -0.247 0.000 1.114 299 Y CA -1.957 56.083 58.100 -0.100 0.000 1.182 299 Y CB 0.792 39.101 38.460 -0.251 0.000 1.305 299 Y HN -0.400 nan 8.280 nan 0.000 0.502 300 K N 1.133 121.426 120.400 -0.178 0.000 2.206 300 K HA 0.480 4.799 4.320 -0.001 0.000 0.264 300 K C -1.741 174.612 176.600 -0.413 0.000 0.967 300 K CA -0.358 55.827 56.287 -0.171 0.000 0.844 300 K CB 0.670 33.136 32.500 -0.057 0.000 1.099 300 K HN 0.579 nan 8.250 nan 0.000 0.441 301 Y N 1.227 121.574 120.300 0.077 0.000 2.675 301 Y HA 0.338 4.887 4.550 -0.001 0.000 0.328 301 Y C 0.591 176.513 175.900 0.036 0.000 1.092 301 Y CA -1.081 57.054 58.100 0.059 0.000 1.190 301 Y CB 0.478 38.980 38.460 0.071 0.000 1.350 301 Y HN 0.361 nan 8.280 nan 0.000 0.525 302 K N 0.000 120.516 120.400 0.193 0.000 2.780 302 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 302 K CA 0.000 56.351 56.287 0.106 0.000 0.838 302 K CB 0.000 32.553 32.500 0.089 0.000 1.064 302 K HN 0.000 nan 8.250 nan 0.000 0.543