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 3o4r_1_B DATA FIRST_RESID 27 DATA SEQUENCE RDPLANKVAL VTASTDGIGF AIARRLAQDG AHVVVSSRKQ QNVDQAVATL DATA SEQUENCE QGEGLSVTGT VCHVGKAEDR ERLVATAVKL HGGIDILVSN AAVNPFFGSI DATA SEQUENCE MDVTEEVWDK TLDINVKAPA LMTKAVVPEM EKRGGGSVVI VSSIAAFSPS DATA SEQUENCE PGFSPYNVSK TALLGLTKTL AIELAPRNIR VNCLAPGLIK TSFSRMLWMD DATA SEQUENCE KEKEESMKET LRIRRLGEPE DCAGIVSFLC SEDASYITGE TVVVGGGTPS DATA SEQUENCE RL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.290 176.300 -0.017 0.000 0.893 27 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 27 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 28 D N 1.511 121.896 120.400 -0.025 0.000 2.454 28 D HA 0.429 5.083 4.640 0.024 0.000 0.225 28 D C -1.543 174.733 176.300 -0.040 0.000 1.081 28 D CA -1.554 52.425 54.000 -0.035 0.000 0.864 28 D CB 2.109 42.880 40.800 -0.048 0.000 1.040 28 D HN 0.322 nan 8.370 nan 0.000 0.517 29 P HA -0.099 nan 4.420 nan 0.000 0.221 29 P C 0.668 177.937 177.300 -0.051 0.000 1.145 29 P CA 0.838 63.919 63.100 -0.032 0.000 0.795 29 P CB 0.468 32.160 31.700 -0.014 0.000 0.775 30 L N -1.655 119.528 121.223 -0.066 0.000 2.965 30 L HA 0.381 4.735 4.340 0.024 0.000 0.254 30 L C 0.721 177.522 176.870 -0.115 0.000 1.220 30 L CA -0.837 53.952 54.840 -0.086 0.000 1.023 30 L CB -0.204 41.801 42.059 -0.090 0.000 1.355 30 L HN -0.196 nan 8.230 nan 0.000 0.545 31 A N 0.828 123.588 122.820 -0.101 0.000 2.584 31 A HA 0.009 4.344 4.320 0.024 0.000 0.239 31 A C 1.050 178.562 177.584 -0.121 0.000 1.043 31 A CA 0.375 52.342 52.037 -0.116 0.000 0.756 31 A CB -0.151 18.806 19.000 -0.072 0.000 0.963 31 A HN 0.700 nan 8.150 nan 0.000 0.511 32 N N -0.740 117.850 118.700 -0.183 0.000 2.815 32 N HA -0.133 4.621 4.740 0.024 0.000 0.247 32 N C -0.439 175.028 175.510 -0.071 0.000 1.030 32 N CA 1.716 54.704 53.050 -0.104 0.000 0.881 32 N CB -0.953 37.528 38.487 -0.010 0.000 1.134 32 N HN 0.750 nan 8.380 nan 0.000 0.582 33 K N 0.998 121.321 120.400 -0.130 0.000 2.144 33 K HA 0.501 4.836 4.320 0.024 0.000 0.270 33 K C 0.310 176.856 176.600 -0.091 0.000 1.005 33 K CA -0.461 55.776 56.287 -0.083 0.000 0.932 33 K CB 1.694 34.145 32.500 -0.083 0.000 1.021 33 K HN -0.121 nan 8.250 nan 0.000 0.462 34 V N 1.750 121.637 119.914 -0.044 0.000 2.384 34 V HA 0.475 4.610 4.120 0.024 0.000 0.287 34 V C -0.213 175.868 176.094 -0.022 0.000 1.020 34 V CA -0.959 61.313 62.300 -0.046 0.000 0.850 34 V CB 1.276 33.094 31.823 -0.009 0.000 0.987 34 V HN 0.828 nan 8.190 nan 0.000 0.436 35 A N 6.061 128.868 122.820 -0.022 0.000 2.342 35 A HA 0.884 5.219 4.320 0.024 0.000 0.323 35 A C -0.862 176.732 177.584 0.017 0.000 1.125 35 A CA -0.590 51.442 52.037 -0.009 0.000 0.785 35 A CB 1.013 19.998 19.000 -0.026 0.000 1.221 35 A HN 0.798 nan 8.150 nan 0.000 0.463 36 L N 2.524 123.759 121.223 0.020 0.000 2.289 36 L HA 0.572 4.927 4.340 0.024 0.000 0.285 36 L C -0.833 176.048 176.870 0.018 0.000 1.049 36 L CA -0.805 54.052 54.840 0.028 0.000 0.804 36 L CB 1.641 43.718 42.059 0.030 0.000 1.195 36 L HN 0.427 nan 8.230 nan 0.000 0.428 37 V N 1.231 121.159 119.914 0.023 0.000 2.444 37 V HA 0.332 4.466 4.120 0.024 0.000 0.294 37 V C 0.367 176.477 176.094 0.027 0.000 1.022 37 V CA -0.729 61.582 62.300 0.018 0.000 0.850 37 V CB 1.728 33.559 31.823 0.014 0.000 0.992 37 V HN 0.873 nan 8.190 nan 0.000 0.426 38 T N 1.509 116.075 114.554 0.020 0.000 2.882 38 T HA 0.576 4.940 4.350 0.024 0.000 0.287 38 T C 0.798 175.509 174.700 0.018 0.000 1.014 38 T CA 0.228 62.341 62.100 0.022 0.000 1.049 38 T CB 1.389 70.267 68.868 0.017 0.000 1.001 38 T HN 2.267 nan 8.240 nan 0.000 0.525 39 A N 1.257 124.086 122.820 0.016 0.000 2.640 39 A HA -0.092 4.242 4.320 0.024 0.000 0.300 39 A C 1.001 178.607 177.584 0.037 0.000 1.499 39 A CA 0.687 52.731 52.037 0.013 0.000 0.759 39 A CB -2.450 16.546 19.000 -0.007 0.000 1.048 39 A HN 1.926 nan 8.150 nan 0.000 0.450 40 S N -1.492 114.247 115.700 0.065 0.000 2.624 40 S HA 0.374 4.858 4.470 0.024 0.000 0.246 40 S C 0.834 175.555 174.600 0.202 0.000 1.072 40 S CA 0.594 58.867 58.200 0.121 0.000 1.045 40 S CB -0.186 63.074 63.200 0.100 0.000 0.851 40 S HN 1.518 nan 8.310 nan 0.000 0.480 41 T N -2.740 111.881 114.554 0.112 0.000 3.054 41 T HA 0.340 4.705 4.350 0.024 0.000 0.255 41 T C -0.226 174.399 174.700 -0.124 0.000 1.035 41 T CA -0.088 62.029 62.100 0.028 0.000 0.941 41 T CB 0.085 68.949 68.868 -0.007 0.000 1.026 41 T HN 0.324 nan 8.240 nan 0.000 0.533 42 D N -1.232 119.162 120.400 -0.010 0.000 2.622 42 D HA 0.529 5.183 4.640 0.024 0.000 0.255 42 D C 0.838 177.195 176.300 0.094 0.000 1.246 42 D CA 0.794 54.769 54.000 -0.042 0.000 0.795 42 D CB 1.367 42.148 40.800 -0.032 0.000 1.369 42 D HN 0.267 nan 8.370 nan 0.000 0.425 43 G N 0.867 109.725 108.800 0.097 0.000 2.651 43 G HA2 -0.354 3.621 3.960 0.024 0.000 0.315 43 G HA3 -0.354 3.621 3.960 0.024 0.000 0.315 43 G C 1.455 176.420 174.900 0.108 0.000 1.258 43 G CA 0.687 45.846 45.100 0.098 0.000 1.002 43 G HN 0.601 nan 8.290 nan 0.000 0.551 44 I N 1.674 122.272 120.570 0.046 0.000 2.252 44 I HA -0.014 4.171 4.170 0.024 0.000 0.245 44 I C 3.115 179.251 176.117 0.033 0.000 1.102 44 I CA 1.793 63.105 61.300 0.019 0.000 1.385 44 I CB -0.740 37.243 38.000 -0.028 0.000 1.064 44 I HN 0.605 nan 8.210 nan 0.000 0.414 45 G N 0.485 109.311 108.800 0.043 0.000 2.418 45 G HA2 -0.299 3.676 3.960 0.024 0.000 0.217 45 G HA3 -0.299 3.676 3.960 0.024 0.000 0.217 45 G C 1.604 176.565 174.900 0.101 0.000 1.158 45 G CA 0.429 45.559 45.100 0.051 0.000 0.771 45 G HN 0.294 nan 8.290 nan 0.000 0.545 46 F N 2.425 122.370 119.950 -0.009 0.000 2.102 46 F HA 0.095 4.637 4.527 0.024 0.000 0.298 46 F C 2.805 178.603 175.800 -0.004 0.000 1.105 46 F CA 1.200 59.199 58.000 -0.002 0.000 1.239 46 F CB -0.412 38.590 39.000 0.003 0.000 0.991 46 F HN 0.222 nan 8.300 nan 0.000 0.474 47 A N 0.592 123.420 122.820 0.014 0.000 1.940 47 A HA -0.188 4.147 4.320 0.024 0.000 0.219 47 A C 2.328 179.837 177.584 -0.125 0.000 1.176 47 A CA 2.080 54.062 52.037 -0.092 0.000 0.631 47 A CB -1.243 17.754 19.000 -0.005 0.000 0.814 47 A HN 0.518 nan 8.150 nan 0.000 0.446 48 I N -0.529 119.997 120.570 -0.074 0.000 2.202 48 I HA -0.251 3.933 4.170 0.024 0.000 0.242 48 I C 3.005 179.065 176.117 -0.094 0.000 1.091 48 I CA 0.967 62.229 61.300 -0.063 0.000 1.368 48 I CB -0.380 37.602 38.000 -0.031 0.000 1.058 48 I HN 0.359 nan 8.210 nan 0.000 0.410 49 A N 0.890 123.642 122.820 -0.113 0.000 1.883 49 A HA -0.285 4.050 4.320 0.024 0.000 0.217 49 A C 2.434 179.899 177.584 -0.198 0.000 1.186 49 A CA 2.080 54.040 52.037 -0.128 0.000 0.624 49 A CB -0.756 18.184 19.000 -0.099 0.000 0.822 49 A HN 0.374 nan 8.150 nan 0.000 0.444 50 R N -0.869 119.424 120.500 -0.345 0.000 2.080 50 R HA -0.227 4.127 4.340 0.024 0.000 0.236 50 R C 2.396 178.589 176.300 -0.178 0.000 1.137 50 R CA 2.078 57.984 56.100 -0.324 0.000 0.943 50 R CB -0.254 29.784 30.300 -0.436 0.000 0.846 50 R HN 0.396 nan 8.270 nan 0.000 0.431 51 R N 0.769 121.182 120.500 -0.144 0.000 2.066 51 R HA -0.027 4.327 4.340 0.024 0.000 0.232 51 R C 2.290 178.544 176.300 -0.076 0.000 1.131 51 R CA 1.584 57.630 56.100 -0.091 0.000 0.955 51 R CB -0.750 29.512 30.300 -0.065 0.000 0.851 51 R HN 0.330 nan 8.270 nan 0.000 0.432 52 L N -0.118 121.059 121.223 -0.077 0.000 2.043 52 L HA -0.190 4.164 4.340 0.024 0.000 0.212 52 L C 2.490 179.310 176.870 -0.082 0.000 1.075 52 L CA 1.592 56.391 54.840 -0.070 0.000 0.752 52 L CB -0.749 41.272 42.059 -0.064 0.000 0.891 52 L HN 0.350 nan 8.230 nan 0.000 0.432 53 A N -0.499 122.268 122.820 -0.088 0.000 1.873 53 A HA -0.242 4.093 4.320 0.024 0.000 0.215 53 A C 2.207 179.743 177.584 -0.081 0.000 1.186 53 A CA 1.503 53.489 52.037 -0.085 0.000 0.616 53 A CB -0.499 18.455 19.000 -0.076 0.000 0.823 53 A HN 0.466 nan 8.150 nan 0.000 0.442 54 Q N -0.447 119.307 119.800 -0.076 0.000 2.135 54 Q HA -0.175 4.179 4.340 0.024 0.000 0.204 54 Q C 0.577 176.542 176.000 -0.058 0.000 0.981 54 Q CA 1.378 57.144 55.803 -0.062 0.000 0.856 54 Q CB -0.180 28.523 28.738 -0.058 0.000 0.902 54 Q HN 0.541 nan 8.270 nan 0.000 0.425 55 D N -1.442 118.921 120.400 -0.061 0.000 2.324 55 D HA 0.082 4.736 4.640 0.024 0.000 0.235 55 D C 0.863 177.117 176.300 -0.077 0.000 1.095 55 D CA 0.839 54.806 54.000 -0.055 0.000 0.871 55 D CB 0.540 41.315 40.800 -0.042 0.000 0.906 55 D HN 0.436 nan 8.370 nan 0.000 0.522 56 G N -0.280 108.459 108.800 -0.101 0.000 2.211 56 G HA2 -0.146 3.829 3.960 0.024 0.000 0.201 56 G HA3 -0.146 3.829 3.960 0.024 0.000 0.201 56 G C 0.552 175.307 174.900 -0.241 0.000 0.997 56 G CA -0.047 44.967 45.100 -0.144 0.000 0.652 56 G HN 0.569 nan 8.290 nan 0.000 0.500 57 A N 1.029 123.723 122.820 -0.210 0.000 2.371 57 A HA 0.632 4.967 4.320 0.024 0.000 0.257 57 A C 0.243 177.643 177.584 -0.308 0.000 1.089 57 A CA -0.336 51.545 52.037 -0.259 0.000 0.794 57 A CB 0.145 19.057 19.000 -0.146 0.000 1.029 57 A HN 0.422 nan 8.150 nan 0.000 0.488 58 H N 0.937 119.897 119.070 -0.183 0.000 2.742 58 H HA 0.364 4.935 4.556 0.024 0.000 0.302 58 H C -0.544 174.672 175.328 -0.186 0.000 1.069 58 H CA -0.030 55.856 56.048 -0.271 0.000 1.446 58 H CB 0.621 29.946 29.762 -0.728 0.000 1.462 58 H HN 0.281 nan 8.280 nan 0.000 0.499 59 V N 4.532 124.467 119.914 0.035 0.000 2.495 59 V HA 0.176 4.310 4.120 0.024 0.000 0.298 59 V C 0.148 176.299 176.094 0.095 0.000 1.031 59 V CA -0.875 61.447 62.300 0.037 0.000 0.871 59 V CB 2.216 34.042 31.823 0.005 0.000 0.988 59 V HN 0.446 nan 8.190 nan 0.000 0.432 60 V N 5.629 125.600 119.914 0.095 0.000 2.328 60 V HA 0.364 4.499 4.120 0.024 0.000 0.278 60 V C 0.140 176.279 176.094 0.074 0.000 1.021 60 V CA -0.547 61.813 62.300 0.100 0.000 0.838 60 V CB 1.504 33.390 31.823 0.105 0.000 0.999 60 V HN 0.749 nan 8.190 nan 0.000 0.447 61 V N 3.153 123.114 119.914 0.078 0.000 2.785 61 V HA 0.984 5.118 4.120 0.024 0.000 0.300 61 V C 0.142 176.280 176.094 0.072 0.000 1.062 61 V CA -0.096 62.253 62.300 0.082 0.000 1.029 61 V CB 1.540 33.435 31.823 0.119 0.000 1.024 61 V HN 1.024 nan 8.190 nan 0.000 0.477 62 S N 1.910 117.650 115.700 0.066 0.000 2.537 62 S HA 0.889 5.373 4.470 0.024 0.000 0.271 62 S C -0.611 174.014 174.600 0.041 0.000 1.148 62 S CA 0.033 58.264 58.200 0.052 0.000 0.868 62 S CB 1.520 64.749 63.200 0.047 0.000 1.115 62 S HN 2.471 nan 8.310 nan 0.000 0.461 63 S N 1.499 117.218 115.700 0.031 0.000 2.755 63 S HA 0.535 5.020 4.470 0.024 0.000 0.286 63 S C 0.325 174.931 174.600 0.009 0.000 1.207 63 S CA -1.073 57.133 58.200 0.010 0.000 0.892 63 S CB 0.679 63.882 63.200 0.005 0.000 1.240 63 S HN 0.758 nan 8.310 nan 0.000 0.525 64 R N 0.434 120.924 120.500 -0.018 0.000 2.090 64 R HA 0.196 4.551 4.340 0.024 0.000 0.228 64 R C 0.552 176.873 176.300 0.035 0.000 1.110 64 R CA 0.902 57.007 56.100 0.009 0.000 0.973 64 R CB -0.165 30.113 30.300 -0.037 0.000 0.869 64 R HN 0.512 nan 8.270 nan 0.000 0.440 65 K N 1.024 121.436 120.400 0.020 0.000 2.240 65 K HA -0.003 4.331 4.320 0.024 0.000 0.271 65 K C 0.432 177.043 176.600 0.019 0.000 1.018 65 K CA -0.210 56.089 56.287 0.021 0.000 0.874 65 K CB 1.624 34.132 32.500 0.013 0.000 1.098 65 K HN -0.195 nan 8.250 nan 0.000 0.458 66 Q N 2.689 122.502 119.800 0.022 0.000 2.112 66 Q HA -0.278 4.077 4.340 0.024 0.000 0.206 66 Q C 1.716 177.724 176.000 0.014 0.000 0.987 66 Q CA 2.025 57.840 55.803 0.020 0.000 0.858 66 Q CB 0.021 28.771 28.738 0.020 0.000 0.905 66 Q HN 0.762 nan 8.270 nan 0.000 0.420 67 Q N -0.776 119.030 119.800 0.009 0.000 2.124 67 Q HA -0.189 4.165 4.340 0.024 0.000 0.202 67 Q C 1.455 177.452 176.000 -0.006 0.000 0.977 67 Q CA 1.545 57.350 55.803 0.003 0.000 0.850 67 Q CB -0.061 28.678 28.738 0.001 0.000 0.901 67 Q HN 0.466 nan 8.270 nan 0.000 0.429 68 N N -0.179 118.516 118.700 -0.009 0.000 2.120 68 N HA -0.134 4.620 4.740 0.024 0.000 0.188 68 N C 1.848 177.348 175.510 -0.018 0.000 1.024 68 N CA 1.318 54.353 53.050 -0.025 0.000 0.852 68 N CB -0.394 38.080 38.487 -0.022 0.000 1.003 68 N HN 0.089 nan 8.380 nan 0.000 0.424 69 V N 2.100 122.018 119.914 0.006 0.000 2.255 69 V HA -0.228 3.907 4.120 0.024 0.000 0.247 69 V C 1.739 177.850 176.094 0.028 0.000 1.051 69 V CA 1.769 64.085 62.300 0.026 0.000 1.018 69 V CB -0.562 31.280 31.823 0.032 0.000 0.641 69 V HN 0.196 nan 8.190 nan 0.000 0.445 70 D N -0.239 120.173 120.400 0.019 0.000 2.106 70 D HA -0.223 4.432 4.640 0.024 0.000 0.191 70 D C 2.327 178.637 176.300 0.018 0.000 0.997 70 D CA 1.561 55.573 54.000 0.020 0.000 0.834 70 D CB -0.337 40.471 40.800 0.013 0.000 0.956 70 D HN 0.544 nan 8.370 nan 0.000 0.448 71 Q N 0.133 119.932 119.800 -0.003 0.000 2.119 71 Q HA -0.028 4.327 4.340 0.024 0.000 0.201 71 Q C 2.204 178.192 176.000 -0.019 0.000 0.972 71 Q CA 1.306 57.098 55.803 -0.019 0.000 0.847 71 Q CB -0.084 28.623 28.738 -0.050 0.000 0.903 71 Q HN 0.242 nan 8.270 nan 0.000 0.433 72 A N 0.327 123.133 122.820 -0.023 0.000 1.873 72 A HA -0.138 4.197 4.320 0.024 0.000 0.215 72 A C 2.338 180.052 177.584 0.217 0.000 1.186 72 A CA 1.316 53.385 52.037 0.054 0.000 0.616 72 A CB -0.790 18.264 19.000 0.089 0.000 0.823 72 A HN 0.201 nan 8.150 nan 0.000 0.442 73 V N 0.058 120.054 119.914 0.136 0.000 2.255 73 V HA -0.296 3.838 4.120 0.024 0.000 0.247 73 V C 3.092 179.247 176.094 0.102 0.000 1.051 73 V CA 2.128 64.498 62.300 0.118 0.000 1.018 73 V CB -1.369 30.502 31.823 0.080 0.000 0.641 73 V HN 0.630 nan 8.190 nan 0.000 0.445 74 A N -0.344 122.522 122.820 0.076 0.000 1.892 74 A HA -0.275 4.059 4.320 0.024 0.000 0.218 74 A C 2.393 180.024 177.584 0.078 0.000 1.188 74 A CA 2.750 54.824 52.037 0.061 0.000 0.631 74 A CB -1.121 17.902 19.000 0.040 0.000 0.822 74 A HN 0.521 nan 8.150 nan 0.000 0.447 75 T N 0.262 114.880 114.554 0.107 0.000 2.746 75 T HA -0.063 4.302 4.350 0.024 0.000 0.267 75 T C 1.780 176.573 174.700 0.156 0.000 1.039 75 T CA 1.496 63.681 62.100 0.142 0.000 1.142 75 T CB -0.307 68.682 68.868 0.200 0.000 0.866 75 T HN 0.374 nan 8.240 nan 0.000 0.444 76 L N 0.368 121.694 121.223 0.172 0.000 2.095 76 L HA 0.002 4.357 4.340 0.024 0.000 0.204 76 L C 2.854 179.760 176.870 0.060 0.000 1.080 76 L CA 1.041 55.937 54.840 0.093 0.000 0.759 76 L CB -0.518 41.578 42.059 0.062 0.000 0.914 76 L HN 0.245 nan 8.230 nan 0.000 0.439 77 Q N 0.021 119.862 119.800 0.068 0.000 2.170 77 Q HA -0.146 4.208 4.340 0.024 0.000 0.203 77 Q C 2.221 178.248 176.000 0.044 0.000 0.976 77 Q CA 1.390 57.225 55.803 0.053 0.000 0.858 77 Q CB -0.323 28.447 28.738 0.053 0.000 0.907 77 Q HN 0.595 nan 8.270 nan 0.000 0.433 78 G N 0.761 109.590 108.800 0.048 0.000 2.471 78 G HA2 -0.223 3.751 3.960 0.024 0.000 0.219 78 G HA3 -0.223 3.751 3.960 0.024 0.000 0.219 78 G C 0.814 175.734 174.900 0.034 0.000 1.125 78 G CA 0.344 45.468 45.100 0.040 0.000 0.775 78 G HN 0.342 nan 8.290 nan 0.000 0.548 79 E N -0.234 119.987 120.200 0.035 0.000 2.476 79 E HA 0.282 4.646 4.350 0.024 0.000 0.191 79 E C 1.653 178.261 176.600 0.014 0.000 1.064 79 E CA 0.112 56.525 56.400 0.021 0.000 0.866 79 E CB 0.050 29.758 29.700 0.014 0.000 0.952 79 E HN 0.342 nan 8.360 nan 0.000 0.492 80 G N 1.424 110.237 108.800 0.021 0.000 2.153 80 G HA2 -0.299 3.676 3.960 0.024 0.000 0.252 80 G HA3 -0.299 3.676 3.960 0.024 0.000 0.252 80 G C 0.129 175.041 174.900 0.021 0.000 0.994 80 G CA 0.059 45.171 45.100 0.021 0.000 0.698 80 G HN 0.178 nan 8.290 nan 0.000 0.521 81 L N 0.324 121.559 121.223 0.020 0.000 2.379 81 L HA 0.594 4.949 4.340 0.024 0.000 0.269 81 L C 1.225 178.123 176.870 0.047 0.000 1.084 81 L CA -0.364 54.485 54.840 0.015 0.000 0.802 81 L CB 1.738 43.791 42.059 -0.010 0.000 1.175 81 L HN 0.138 nan 8.230 nan 0.000 0.448 82 S N 1.956 117.695 115.700 0.065 0.000 3.919 82 S HA 0.370 4.855 4.470 0.024 0.000 0.245 82 S C -0.561 174.124 174.600 0.141 0.000 1.344 82 S CA -0.500 57.789 58.200 0.149 0.000 0.896 82 S CB -0.610 62.773 63.200 0.306 0.000 1.557 82 S HN 0.329 nan 8.310 nan 0.000 0.468 83 V N 4.608 124.587 119.914 0.109 0.000 2.525 83 V HA 0.548 4.682 4.120 0.024 0.000 0.299 83 V C 0.325 176.480 176.094 0.103 0.000 1.034 83 V CA -0.715 61.645 62.300 0.100 0.000 0.863 83 V CB 2.006 33.868 31.823 0.066 0.000 0.999 83 V HN 0.816 nan 8.190 nan 0.000 0.423 84 T N 1.537 116.159 114.554 0.114 0.000 2.927 84 T HA 0.931 5.296 4.350 0.024 0.000 0.286 84 T C 0.027 174.774 174.700 0.078 0.000 1.040 84 T CA -0.393 61.756 62.100 0.083 0.000 1.010 84 T CB 2.223 71.128 68.868 0.062 0.000 1.177 84 T HN 0.964 nan 8.240 nan 0.000 0.546 85 G N -1.098 107.737 108.800 0.059 0.000 2.658 85 G HA2 0.678 4.652 3.960 0.024 0.000 0.292 85 G HA3 0.678 4.652 3.960 0.024 0.000 0.292 85 G C -1.209 173.717 174.900 0.043 0.000 1.320 85 G CA -0.767 44.367 45.100 0.057 0.000 0.933 85 G HN 0.927 nan 8.290 nan 0.000 0.476 86 T N -1.264 113.316 114.554 0.043 0.000 2.830 86 T HA 0.405 4.769 4.350 0.024 0.000 0.322 86 T C -0.985 173.738 174.700 0.039 0.000 1.501 86 T CA -0.332 61.789 62.100 0.035 0.000 1.036 86 T CB 1.586 70.472 68.868 0.031 0.000 1.379 86 T HN 0.545 nan 8.240 nan 0.000 0.493 87 V N 2.329 122.266 119.914 0.038 0.000 2.637 87 V HA 0.467 4.601 4.120 0.024 0.000 0.296 87 V C 0.449 176.575 176.094 0.053 0.000 1.046 87 V CA -0.142 62.184 62.300 0.044 0.000 1.066 87 V CB 0.782 32.632 31.823 0.045 0.000 0.968 87 V HN 0.960 nan 8.190 nan 0.000 0.483 88 C N 6.269 125.606 119.300 0.061 0.000 2.887 88 C HA 0.297 4.771 4.460 0.024 0.000 0.379 88 C C -0.562 174.487 174.990 0.100 0.000 1.064 88 C CA -0.858 58.206 59.018 0.077 0.000 1.282 88 C CB 0.178 27.954 27.740 0.059 0.000 1.749 88 C HN 0.983 nan 8.230 nan 0.000 0.489 89 H N 4.772 123.858 119.070 0.028 0.000 2.934 89 H HA 0.225 4.795 4.556 0.023 0.000 0.273 89 H C 1.333 176.678 175.328 0.029 0.000 1.121 89 H CA 1.308 57.374 56.048 0.030 0.000 1.451 89 H CB 1.545 31.325 29.762 0.029 0.000 1.469 89 H HN 0.823 nan 8.280 nan 0.000 0.476 90 V N 2.985 123.012 119.914 0.188 0.000 2.828 90 V HA -0.085 4.050 4.120 0.024 0.000 0.260 90 V C 1.950 178.160 176.094 0.193 0.000 1.101 90 V CA 1.808 64.196 62.300 0.148 0.000 1.123 90 V CB -0.835 31.033 31.823 0.075 0.000 0.704 90 V HN 0.688 nan 8.190 nan 0.000 0.493 91 G N -0.120 108.906 108.800 0.376 0.000 2.650 91 G HA2 0.033 4.008 3.960 0.024 0.000 0.214 91 G HA3 0.033 4.008 3.960 0.024 0.000 0.214 91 G C 0.730 175.649 174.900 0.033 0.000 1.136 91 G CA -0.162 45.054 45.100 0.193 0.000 0.789 91 G HN 0.590 nan 8.290 nan 0.000 0.536 92 K N 0.652 121.066 120.400 0.023 0.000 2.293 92 K HA 0.530 4.864 4.320 0.024 0.000 0.267 92 K C 1.086 177.694 176.600 0.014 0.000 1.010 92 K CA -0.221 56.050 56.287 -0.028 0.000 0.875 92 K CB 1.927 34.390 32.500 -0.063 0.000 1.106 92 K HN -0.016 nan 8.250 nan 0.000 0.450 93 A N 3.726 126.550 122.820 0.007 0.000 1.927 93 A HA -0.280 4.055 4.320 0.024 0.000 0.220 93 A C 2.014 179.607 177.584 0.015 0.000 1.185 93 A CA 2.130 54.175 52.037 0.013 0.000 0.639 93 A CB -0.467 18.538 19.000 0.008 0.000 0.820 93 A HN 0.945 nan 8.150 nan 0.000 0.451 94 E N -0.680 119.525 120.200 0.009 0.000 2.150 94 E HA -0.214 4.151 4.350 0.024 0.000 0.193 94 E C 1.110 177.722 176.600 0.020 0.000 0.985 94 E CA 1.288 57.695 56.400 0.011 0.000 0.814 94 E CB -0.430 29.273 29.700 0.005 0.000 0.752 94 E HN 0.478 nan 8.360 nan 0.000 0.466 95 D N 0.959 121.376 120.400 0.028 0.000 2.144 95 D HA -0.076 4.579 4.640 0.024 0.000 0.200 95 D C 2.041 178.367 176.300 0.044 0.000 0.978 95 D CA 0.962 54.988 54.000 0.043 0.000 0.833 95 D CB -0.044 40.799 40.800 0.071 0.000 0.961 95 D HN 0.202 nan 8.370 nan 0.000 0.470 96 R N 0.470 120.995 120.500 0.042 0.000 2.062 96 R HA -0.063 4.291 4.340 0.024 0.000 0.231 96 R C 2.206 178.524 176.300 0.029 0.000 1.136 96 R CA 1.019 57.141 56.100 0.038 0.000 0.948 96 R CB -0.256 30.066 30.300 0.036 0.000 0.845 96 R HN 0.244 nan 8.270 nan 0.000 0.430 97 E N 0.415 120.629 120.200 0.024 0.000 2.097 97 E HA -0.193 4.171 4.350 0.024 0.000 0.196 97 E C 2.115 178.727 176.600 0.019 0.000 1.000 97 E CA 1.322 57.733 56.400 0.019 0.000 0.804 97 E CB -0.023 29.686 29.700 0.015 0.000 0.740 97 E HN 0.228 nan 8.360 nan 0.000 0.454 98 R N -0.023 120.490 120.500 0.021 0.000 2.115 98 R HA -0.095 4.259 4.340 0.024 0.000 0.230 98 R C 2.338 178.652 176.300 0.023 0.000 1.111 98 R CA 0.593 56.704 56.100 0.019 0.000 0.976 98 R CB -0.238 30.074 30.300 0.020 0.000 0.870 98 R HN 0.128 nan 8.270 nan 0.000 0.445 99 L N 0.614 121.855 121.223 0.029 0.000 2.017 99 L HA -0.152 4.202 4.340 0.024 0.000 0.208 99 L C 1.997 178.886 176.870 0.032 0.000 1.073 99 L CA 1.661 56.520 54.840 0.033 0.000 0.745 99 L CB -0.392 41.690 42.059 0.038 0.000 0.894 99 L HN -0.103 nan 8.230 nan 0.000 0.432 100 V N 0.053 119.984 119.914 0.028 0.000 2.295 100 V HA -0.274 3.860 4.120 0.024 0.000 0.246 100 V C 2.808 178.917 176.094 0.024 0.000 1.049 100 V CA 1.625 63.941 62.300 0.028 0.000 1.024 100 V CB -1.394 30.443 31.823 0.023 0.000 0.648 100 V HN 0.608 nan 8.190 nan 0.000 0.447 101 A N -0.244 122.586 122.820 0.018 0.000 1.908 101 A HA -0.259 4.075 4.320 0.024 0.000 0.218 101 A C 2.397 179.985 177.584 0.007 0.000 1.181 101 A CA 2.647 54.691 52.037 0.011 0.000 0.627 101 A CB -1.080 17.925 19.000 0.008 0.000 0.818 101 A HN 0.507 nan 8.150 nan 0.000 0.445 102 T N 0.184 114.743 114.554 0.009 0.000 2.720 102 T HA -0.051 4.313 4.350 0.024 0.000 0.268 102 T C 2.185 176.883 174.700 -0.004 0.000 1.037 102 T CA 1.730 63.830 62.100 -0.000 0.000 1.144 102 T CB -0.416 68.457 68.868 0.009 0.000 0.864 102 T HN 0.616 nan 8.240 nan 0.000 0.444 103 A N 0.741 123.579 122.820 0.029 0.000 1.897 103 A HA 0.023 4.358 4.320 0.024 0.000 0.215 103 A C 2.569 180.188 177.584 0.059 0.000 1.181 103 A CA 1.036 53.115 52.037 0.071 0.000 0.620 103 A CB -0.853 18.206 19.000 0.099 0.000 0.821 103 A HN 0.348 nan 8.150 nan 0.000 0.443 104 V N 0.330 120.266 119.914 0.037 0.000 2.407 104 V HA -0.258 3.877 4.120 0.024 0.000 0.248 104 V C 2.526 178.622 176.094 0.003 0.000 1.055 104 V CA 2.392 64.709 62.300 0.029 0.000 1.049 104 V CB -0.628 31.207 31.823 0.021 0.000 0.662 104 V HN 0.703 nan 8.190 nan 0.000 0.455 105 K N -0.221 120.168 120.400 -0.019 0.000 2.057 105 K HA -0.172 4.163 4.320 0.024 0.000 0.206 105 K C 2.112 178.660 176.600 -0.087 0.000 1.050 105 K CA 1.487 57.749 56.287 -0.041 0.000 0.935 105 K CB -0.173 32.303 32.500 -0.039 0.000 0.715 105 K HN 0.332 nan 8.250 nan 0.000 0.439 106 L N 0.243 121.375 121.223 -0.151 0.000 2.072 106 L HA -0.076 4.279 4.340 0.024 0.000 0.205 106 L C 1.556 178.180 176.870 -0.411 0.000 1.079 106 L CA 1.804 56.444 54.840 -0.332 0.000 0.752 106 L CB -0.165 41.598 42.059 -0.492 0.000 0.906 106 L HN 0.313 nan 8.230 nan 0.000 0.436 107 H N -1.769 117.270 119.070 -0.052 0.000 3.046 107 H HA 0.409 4.980 4.556 0.024 0.000 0.262 107 H C 1.540 176.850 175.328 -0.029 0.000 1.044 107 H CA 0.595 56.602 56.048 -0.067 0.000 1.209 107 H CB 0.784 30.513 29.762 -0.056 0.000 1.507 107 H HN 0.362 nan 8.280 nan 0.000 0.507 108 G N 0.294 109.140 108.800 0.077 0.000 2.213 108 G HA2 -0.159 3.816 3.960 0.024 0.000 0.236 108 G HA3 -0.159 3.816 3.960 0.024 0.000 0.236 108 G C 0.652 175.583 174.900 0.051 0.000 0.991 108 G CA 0.269 45.399 45.100 0.050 0.000 0.629 108 G HN 0.873 nan 8.290 nan 0.000 0.517 109 G N -1.213 107.629 108.800 0.071 0.000 2.342 109 G HA2 0.581 4.556 3.960 0.024 0.000 0.297 109 G HA3 0.581 4.556 3.960 0.024 0.000 0.297 109 G C -1.706 173.228 174.900 0.057 0.000 1.313 109 G CA -0.305 44.826 45.100 0.052 0.000 0.830 109 G HN 0.842 nan 8.290 nan 0.000 0.506 110 I N 0.608 121.200 120.570 0.037 0.000 2.533 110 I HA 0.377 4.561 4.170 0.024 0.000 0.290 110 I C -0.450 175.674 176.117 0.013 0.000 1.056 110 I CA -0.769 60.549 61.300 0.029 0.000 1.057 110 I CB 2.453 40.469 38.000 0.027 0.000 1.240 110 I HN 0.520 nan 8.210 nan 0.000 0.423 111 D N 5.194 125.596 120.400 0.004 0.000 2.470 111 D HA 0.357 5.011 4.640 0.024 0.000 0.238 111 D C 0.218 176.509 176.300 -0.016 0.000 1.054 111 D CA 0.906 54.901 54.000 -0.009 0.000 0.896 111 D CB 1.656 42.445 40.800 -0.019 0.000 1.118 111 D HN 0.270 nan 8.370 nan 0.000 0.497 112 I N 1.422 121.983 120.570 -0.014 0.000 2.569 112 I HA 0.255 4.440 4.170 0.024 0.000 0.290 112 I C -1.460 174.652 176.117 -0.008 0.000 1.088 112 I CA -0.965 60.324 61.300 -0.019 0.000 1.047 112 I CB 3.086 41.069 38.000 -0.029 0.000 1.237 112 I HN -0.217 nan 8.210 nan 0.000 0.421 113 L N 7.967 129.185 121.223 -0.008 0.000 2.381 113 L HA 0.675 5.030 4.340 0.024 0.000 0.274 113 L C -1.308 175.558 176.870 -0.007 0.000 0.988 113 L CA -0.445 54.394 54.840 -0.002 0.000 0.824 113 L CB 1.834 43.893 42.059 0.001 0.000 1.263 113 L HN 0.308 nan 8.230 nan 0.000 0.410 114 V N 3.792 123.704 119.914 -0.004 0.000 2.409 114 V HA 0.548 4.682 4.120 0.024 0.000 0.291 114 V C 0.015 176.107 176.094 -0.004 0.000 1.020 114 V CA -0.451 61.844 62.300 -0.007 0.000 0.848 114 V CB 1.446 33.263 31.823 -0.009 0.000 0.990 114 V HN 0.846 nan 8.190 nan 0.000 0.430 115 S N 3.802 119.498 115.700 -0.007 0.000 2.422 115 S HA 0.398 4.882 4.470 0.024 0.000 0.308 115 S C 0.383 174.974 174.600 -0.016 0.000 1.097 115 S CA -0.388 57.809 58.200 -0.006 0.000 1.099 115 S CB 0.471 63.668 63.200 -0.005 0.000 0.976 115 S HN 0.834 nan 8.310 nan 0.000 0.471 116 N N 3.641 122.330 118.700 -0.018 0.000 2.143 116 N HA 0.317 5.072 4.740 0.024 0.000 0.222 116 N C 0.048 175.528 175.510 -0.051 0.000 1.264 116 N CA 0.100 53.128 53.050 -0.037 0.000 0.897 116 N CB 0.720 39.190 38.487 -0.029 0.000 1.092 116 N HN 0.660 nan 8.380 nan 0.000 0.516 117 A N 0.458 123.262 122.820 -0.026 0.000 2.388 117 A HA 0.749 5.083 4.320 0.024 0.000 0.257 117 A C -0.064 177.523 177.584 0.003 0.000 1.095 117 A CA 0.106 52.133 52.037 -0.016 0.000 0.791 117 A CB 0.386 19.383 19.000 -0.006 0.000 1.029 117 A HN 0.360 nan 8.150 nan 0.000 0.489 118 A N 1.125 123.974 122.820 0.048 0.000 2.572 118 A HA 0.642 4.976 4.320 0.024 0.000 0.295 118 A C -0.173 177.553 177.584 0.237 0.000 1.072 118 A CA -0.027 52.102 52.037 0.154 0.000 0.691 118 A CB 0.752 19.883 19.000 0.217 0.000 1.291 118 A HN 2.206 nan 8.150 nan 0.000 0.404 119 V N 0.317 120.350 119.914 0.199 0.000 2.655 119 V HA 0.287 4.422 4.120 0.024 0.000 0.300 119 V C 0.065 176.177 176.094 0.030 0.000 1.044 119 V CA -0.527 61.836 62.300 0.105 0.000 1.095 119 V CB -0.173 31.685 31.823 0.059 0.000 0.952 119 V HN 0.729 nan 8.190 nan 0.000 0.485 120 N N 6.359 124.937 118.700 -0.203 0.000 2.447 120 N HA 0.331 5.085 4.740 0.024 0.000 0.263 120 N C -2.336 172.684 175.510 -0.815 0.000 1.226 120 N CA -0.489 52.153 53.050 -0.680 0.000 0.906 120 N CB 0.358 38.457 38.487 -0.647 0.000 1.060 120 N HN 0.741 nan 8.380 nan 0.000 0.468 121 P HA 0.332 nan 4.420 nan 0.000 0.292 121 P C -1.215 175.781 177.300 -0.507 0.000 1.283 121 P CA -0.393 62.374 63.100 -0.555 0.000 0.835 121 P CB 0.741 32.168 31.700 -0.454 0.000 1.017 122 F N 1.599 121.563 119.950 0.025 0.000 2.443 122 F HA 0.356 4.896 4.527 0.021 0.000 0.335 122 F C 0.597 176.365 175.800 -0.053 0.000 1.104 122 F CA -1.108 56.904 58.000 0.020 0.000 1.013 122 F CB 0.735 39.711 39.000 -0.039 0.000 1.136 122 F HN 0.199 nan 8.300 nan 0.000 0.470 123 F N 2.406 122.321 119.950 -0.059 0.000 2.541 123 F HA 0.520 5.066 4.527 0.031 0.000 0.378 123 F C 0.409 176.051 175.800 -0.265 0.000 1.068 123 F CA 0.368 58.078 58.000 -0.484 0.000 1.199 123 F CB -0.160 38.623 39.000 -0.362 0.000 1.091 123 F HN 0.523 nan 8.300 nan 0.000 0.555 124 G N 3.352 111.679 108.800 -0.788 0.000 2.519 124 G HA2 0.337 4.312 3.960 0.024 0.000 0.292 124 G HA3 0.337 4.312 3.960 0.024 0.000 0.292 124 G C -1.595 173.009 174.900 -0.493 0.000 1.507 124 G CA -0.740 44.063 45.100 -0.496 0.000 0.806 124 G HN 0.716 nan 8.290 nan 0.000 0.523 125 S N -0.312 115.199 115.700 -0.316 0.000 2.572 125 S HA 0.126 4.611 4.470 0.024 0.000 0.279 125 S C 1.810 176.331 174.600 -0.132 0.000 1.341 125 S CA -0.047 58.025 58.200 -0.213 0.000 1.043 125 S CB 0.545 63.672 63.200 -0.122 0.000 0.887 125 S HN 1.126 nan 8.310 nan 0.000 0.516 126 I N 4.979 125.503 120.570 -0.076 0.000 2.300 126 I HA -0.193 3.992 4.170 0.024 0.000 0.252 126 I C 1.886 178.035 176.117 0.053 0.000 1.119 126 I CA 1.844 63.160 61.300 0.028 0.000 1.384 126 I CB -0.227 37.824 38.000 0.086 0.000 1.062 126 I HN 0.702 nan 8.210 nan 0.000 0.426 127 M N -0.435 119.172 119.600 0.013 0.000 2.296 127 M HA -0.127 4.367 4.480 0.024 0.000 0.265 127 M C 1.250 177.559 176.300 0.014 0.000 1.064 127 M CA 1.320 56.631 55.300 0.019 0.000 1.109 127 M CB -1.240 31.361 32.600 0.002 0.000 1.396 127 M HN 0.247 nan 8.290 nan 0.000 0.430 128 D N -0.287 120.105 120.400 -0.012 0.000 2.360 128 D HA 0.101 4.756 4.640 0.024 0.000 0.210 128 D C 0.271 176.565 176.300 -0.010 0.000 1.047 128 D CA 0.129 54.119 54.000 -0.017 0.000 0.854 128 D CB 0.566 41.339 40.800 -0.045 0.000 0.936 128 D HN 0.081 nan 8.370 nan 0.000 0.514 129 V N 2.793 122.706 119.914 -0.001 0.000 2.439 129 V HA 0.094 4.229 4.120 0.024 0.000 0.271 129 V C 1.047 177.187 176.094 0.077 0.000 1.040 129 V CA -0.253 62.035 62.300 -0.021 0.000 1.002 129 V CB 0.496 32.240 31.823 -0.133 0.000 1.000 129 V HN 0.189 nan 8.190 nan 0.000 0.477 130 T N 1.018 115.605 114.554 0.056 0.000 2.868 130 T HA 0.167 4.532 4.350 0.024 0.000 0.292 130 T C 1.099 175.923 174.700 0.207 0.000 1.028 130 T CA -0.158 62.006 62.100 0.108 0.000 1.059 130 T CB 1.116 70.023 68.868 0.065 0.000 0.991 130 T HN 0.758 nan 8.240 nan 0.000 0.531 131 E N 0.387 120.714 120.200 0.211 0.000 2.160 131 E HA -0.221 4.144 4.350 0.024 0.000 0.195 131 E C 1.664 178.391 176.600 0.211 0.000 0.991 131 E CA 1.424 57.969 56.400 0.242 0.000 0.810 131 E CB -0.077 29.702 29.700 0.131 0.000 0.742 131 E HN 0.776 nan 8.360 nan 0.000 0.466 132 E N -0.289 119.992 120.200 0.135 0.000 2.106 132 E HA -0.127 4.238 4.350 0.024 0.000 0.192 132 E C 2.008 178.671 176.600 0.104 0.000 0.984 132 E CA 0.998 57.461 56.400 0.105 0.000 0.806 132 E CB -0.055 29.689 29.700 0.073 0.000 0.750 132 E HN 0.129 nan 8.360 nan 0.000 0.458 133 V N -0.484 119.476 119.914 0.077 0.000 2.358 133 V HA -0.219 3.915 4.120 0.024 0.000 0.246 133 V C 1.688 177.775 176.094 -0.012 0.000 1.047 133 V CA 1.558 63.861 62.300 0.005 0.000 1.035 133 V CB -0.569 31.213 31.823 -0.067 0.000 0.658 133 V HN 0.394 nan 8.190 nan 0.000 0.452 134 W N 0.460 121.788 121.300 0.047 0.000 2.318 134 W HA -0.192 4.465 4.660 -0.005 0.000 0.313 134 W C 2.406 178.948 176.519 0.039 0.000 1.221 134 W CA 1.585 58.954 57.345 0.040 0.000 1.266 134 W CB -0.374 29.102 29.460 0.028 0.000 1.150 134 W HN 0.255 nan 8.180 nan 0.000 0.496 135 D N -0.197 120.368 120.400 0.275 0.000 2.097 135 D HA -0.170 4.484 4.640 0.024 0.000 0.195 135 D C 1.867 178.247 176.300 0.133 0.000 0.989 135 D CA 1.433 55.538 54.000 0.174 0.000 0.827 135 D CB -0.483 40.392 40.800 0.124 0.000 0.966 135 D HN 0.001 nan 8.370 nan 0.000 0.456 136 K N 0.292 120.760 120.400 0.114 0.000 2.057 136 K HA -0.038 4.297 4.320 0.024 0.000 0.206 136 K C 1.933 178.589 176.600 0.093 0.000 1.050 136 K CA 1.276 57.620 56.287 0.094 0.000 0.935 136 K CB -0.468 32.082 32.500 0.085 0.000 0.715 136 K HN -0.013 nan 8.250 nan 0.000 0.439 137 T N 1.159 115.763 114.554 0.083 0.000 2.737 137 T HA -0.067 4.298 4.350 0.024 0.000 0.265 137 T C 1.719 176.476 174.700 0.096 0.000 1.038 137 T CA 1.458 63.602 62.100 0.073 0.000 1.144 137 T CB -0.227 68.648 68.868 0.012 0.000 0.866 137 T HN 0.103 nan 8.240 nan 0.000 0.434 138 L N 0.975 122.279 121.223 0.136 0.000 2.083 138 L HA -0.123 4.231 4.340 0.024 0.000 0.209 138 L C 2.589 179.512 176.870 0.089 0.000 1.083 138 L CA 1.303 56.219 54.840 0.127 0.000 0.752 138 L CB -0.527 41.631 42.059 0.165 0.000 0.899 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 D N 0.569 121.023 120.400 0.090 0.000 2.075 139 D HA -0.186 4.469 4.640 0.024 0.000 0.196 139 D C 2.124 178.468 176.300 0.074 0.000 0.985 139 D CA 1.454 55.498 54.000 0.075 0.000 0.834 139 D CB 0.068 40.913 40.800 0.075 0.000 0.987 139 D HN 0.029 nan 8.370 nan 0.000 0.452 140 I N 0.730 121.353 120.570 0.087 0.000 2.252 140 I HA -0.175 4.009 4.170 0.024 0.000 0.245 140 I C 1.766 177.922 176.117 0.066 0.000 1.102 140 I CA 1.094 62.448 61.300 0.091 0.000 1.385 140 I CB -1.388 36.677 38.000 0.108 0.000 1.064 140 I HN 0.098 nan 8.210 nan 0.000 0.414 141 N N -0.017 118.719 118.700 0.061 0.000 2.376 141 N HA -0.030 4.725 4.740 0.024 0.000 0.177 141 N C 1.728 177.244 175.510 0.010 0.000 1.024 141 N CA 0.735 53.806 53.050 0.034 0.000 0.893 141 N CB 0.258 38.760 38.487 0.025 0.000 0.980 141 N HN 0.202 nan 8.380 nan 0.000 0.439 142 V N -0.174 119.754 119.914 0.023 0.000 2.950 142 V HA 0.101 4.236 4.120 0.024 0.000 0.231 142 V C 2.032 178.137 176.094 0.018 0.000 1.205 142 V CA 0.296 62.604 62.300 0.012 0.000 1.239 142 V CB -0.176 31.658 31.823 0.018 0.000 1.050 142 V HN 0.050 nan 8.190 nan 0.000 0.498 143 K N 1.156 121.574 120.400 0.030 0.000 2.057 143 K HA -0.113 4.221 4.320 0.024 0.000 0.207 143 K C 2.121 178.738 176.600 0.028 0.000 1.049 143 K CA 1.655 57.959 56.287 0.028 0.000 0.931 143 K CB -0.316 32.204 32.500 0.034 0.000 0.714 143 K HN 0.382 nan 8.250 nan 0.000 0.440 144 A N 1.628 124.470 122.820 0.037 0.000 1.883 144 A HA -0.071 4.263 4.320 0.024 0.000 0.217 144 A C -0.606 176.995 177.584 0.028 0.000 1.186 144 A CA 1.217 53.279 52.037 0.040 0.000 0.624 144 A CB -1.520 17.514 19.000 0.058 0.000 0.822 144 A HN 0.341 nan 8.150 nan 0.000 0.444 145 P HA -0.175 nan 4.420 nan 0.000 0.216 145 P C 1.758 179.063 177.300 0.008 0.000 1.153 145 P CA 2.144 65.249 63.100 0.010 0.000 0.858 145 P CB -0.206 31.493 31.700 -0.001 0.000 0.789 146 A N -0.528 122.296 122.820 0.007 0.000 1.883 146 A HA -0.167 4.167 4.320 0.024 0.000 0.217 146 A C 2.268 179.858 177.584 0.009 0.000 1.186 146 A CA 1.615 53.655 52.037 0.006 0.000 0.624 146 A CB -1.630 17.373 19.000 0.005 0.000 0.822 146 A HN 0.132 nan 8.150 nan 0.000 0.444 147 L N -1.918 119.313 121.223 0.014 0.000 2.179 147 L HA -0.076 4.278 4.340 0.024 0.000 0.208 147 L C 2.665 179.545 176.870 0.017 0.000 1.096 147 L CA 1.219 56.068 54.840 0.015 0.000 0.779 147 L CB -0.389 41.681 42.059 0.019 0.000 0.922 147 L HN 0.453 nan 8.230 nan 0.000 0.443 148 M N -0.155 119.456 119.600 0.019 0.000 2.175 148 M HA -0.146 4.349 4.480 0.024 0.000 0.264 148 M C 2.139 178.448 176.300 0.014 0.000 1.063 148 M CA 1.942 57.253 55.300 0.019 0.000 1.119 148 M CB -0.447 32.166 32.600 0.022 0.000 1.377 148 M HN 0.020 nan 8.290 nan 0.000 0.415 149 T N 0.142 114.702 114.554 0.009 0.000 2.737 149 T HA -0.168 4.196 4.350 0.024 0.000 0.265 149 T C 1.749 176.452 174.700 0.005 0.000 1.038 149 T CA 1.713 63.816 62.100 0.005 0.000 1.144 149 T CB -0.286 68.583 68.868 0.001 0.000 0.866 149 T HN 0.463 nan 8.240 nan 0.000 0.434 150 K N 1.211 121.614 120.400 0.006 0.000 2.074 150 K HA -0.131 4.203 4.320 0.024 0.000 0.209 150 K C 2.332 178.937 176.600 0.008 0.000 1.048 150 K CA 1.493 57.784 56.287 0.006 0.000 0.926 150 K CB -0.330 32.174 32.500 0.007 0.000 0.713 150 K HN 0.293 nan 8.250 nan 0.000 0.444 151 A N 0.487 123.313 122.820 0.011 0.000 2.067 151 A HA -0.061 4.274 4.320 0.024 0.000 0.219 151 A C 2.025 179.616 177.584 0.012 0.000 1.158 151 A CA 1.468 53.512 52.037 0.012 0.000 0.661 151 A CB -0.350 18.659 19.000 0.016 0.000 0.801 151 A HN 0.330 nan 8.150 nan 0.000 0.452 152 V N -4.000 115.920 119.914 0.011 0.000 3.590 152 V HA 0.060 4.195 4.120 0.024 0.000 0.265 152 V C 1.914 178.012 176.094 0.007 0.000 1.239 152 V CA 0.965 63.271 62.300 0.011 0.000 1.117 152 V CB -0.477 31.352 31.823 0.010 0.000 0.818 152 V HN 0.100 nan 8.190 nan 0.000 0.451 153 V N 1.229 121.146 119.914 0.005 0.000 2.255 153 V HA -0.111 4.023 4.120 0.024 0.000 0.247 153 V C 0.492 176.588 176.094 0.004 0.000 1.051 153 V CA 3.077 65.379 62.300 0.003 0.000 1.018 153 V CB -1.642 30.182 31.823 0.001 0.000 0.641 153 V HN 0.497 nan 8.190 nan 0.000 0.445 154 P HA -0.129 nan 4.420 nan 0.000 0.216 154 P C 1.633 178.937 177.300 0.007 0.000 1.150 154 P CA 1.213 64.316 63.100 0.005 0.000 0.837 154 P CB -0.017 31.686 31.700 0.006 0.000 0.786 155 E N -0.919 119.287 120.200 0.009 0.000 2.047 155 E HA -0.119 4.245 4.350 0.024 0.000 0.191 155 E C 2.040 178.646 176.600 0.009 0.000 0.987 155 E CA 1.229 57.636 56.400 0.011 0.000 0.799 155 E CB -0.798 28.911 29.700 0.016 0.000 0.752 155 E HN 0.337 nan 8.360 nan 0.000 0.449 156 M N 0.508 120.112 119.600 0.006 0.000 2.149 156 M HA -0.172 4.323 4.480 0.024 0.000 0.261 156 M C 2.089 178.390 176.300 0.001 0.000 1.064 156 M CA 1.336 56.637 55.300 0.002 0.000 1.102 156 M CB -0.311 32.288 32.600 -0.001 0.000 1.369 156 M HN 0.077 nan 8.290 nan 0.000 0.408 157 E N 0.517 120.718 120.200 0.002 0.000 2.097 157 E HA -0.226 4.139 4.350 0.024 0.000 0.196 157 E C 1.802 178.404 176.600 0.003 0.000 1.000 157 E CA 1.318 57.719 56.400 0.001 0.000 0.804 157 E CB -0.139 29.562 29.700 0.002 0.000 0.740 157 E HN 0.513 nan 8.360 nan 0.000 0.454 158 K N 0.128 120.531 120.400 0.005 0.000 2.442 158 K HA -0.017 4.318 4.320 0.024 0.000 0.198 158 K C 1.689 178.293 176.600 0.006 0.000 1.042 158 K CA 0.457 56.748 56.287 0.006 0.000 0.958 158 K CB 0.222 32.727 32.500 0.008 0.000 0.766 158 K HN -0.055 nan 8.250 nan 0.000 0.474 159 R N -0.642 119.862 120.500 0.005 0.000 2.334 159 R HA 0.101 4.455 4.340 0.024 0.000 0.216 159 R C 1.001 177.301 176.300 0.000 0.000 0.905 159 R CA 0.729 56.831 56.100 0.004 0.000 1.064 159 R CB 0.825 31.128 30.300 0.004 0.000 1.046 159 R HN 0.376 nan 8.270 nan 0.000 0.508 160 G N 0.263 109.063 108.800 -0.000 0.000 2.159 160 G HA2 -0.170 3.805 3.960 0.024 0.000 0.227 160 G HA3 -0.170 3.805 3.960 0.024 0.000 0.227 160 G C 0.388 175.285 174.900 -0.004 0.000 0.986 160 G CA 0.195 45.294 45.100 -0.002 0.000 0.651 160 G HN 0.772 nan 8.290 nan 0.000 0.523 161 G N -2.220 106.577 108.800 -0.005 0.000 2.347 161 G HA2 0.646 4.621 3.960 0.024 0.000 0.341 161 G HA3 0.646 4.621 3.960 0.024 0.000 0.341 161 G C 0.289 175.181 174.900 -0.012 0.000 1.287 161 G CA 0.958 46.053 45.100 -0.009 0.000 0.984 161 G HN 2.382 nan 8.290 nan 0.000 0.526 162 G N -1.754 107.035 108.800 -0.018 0.000 2.490 162 G HA2 0.792 4.766 3.960 0.024 0.000 0.308 162 G HA3 0.792 4.766 3.960 0.024 0.000 0.308 162 G C -1.093 173.789 174.900 -0.030 0.000 1.286 162 G CA 0.934 46.021 45.100 -0.022 0.000 0.825 162 G HN 1.963 nan 8.290 nan 0.000 0.479 163 S N -1.229 114.452 115.700 -0.032 0.000 2.571 163 S HA 0.668 5.153 4.470 0.024 0.000 0.284 163 S C -1.090 173.493 174.600 -0.029 0.000 1.128 163 S CA -0.480 57.697 58.200 -0.038 0.000 0.970 163 S CB 1.531 64.698 63.200 -0.055 0.000 1.039 163 S HN 0.996 nan 8.310 nan 0.000 0.485 164 V N 5.001 124.900 119.914 -0.025 0.000 2.448 164 V HA 0.619 4.753 4.120 0.024 0.000 0.295 164 V C -0.558 175.524 176.094 -0.019 0.000 1.025 164 V CA -0.636 61.653 62.300 -0.019 0.000 0.859 164 V CB 1.742 33.557 31.823 -0.015 0.000 0.988 164 V HN 0.711 nan 8.190 nan 0.000 0.431 165 V N 6.225 126.130 119.914 -0.015 0.000 2.448 165 V HA 0.530 4.665 4.120 0.024 0.000 0.295 165 V C -0.285 175.801 176.094 -0.012 0.000 1.025 165 V CA -0.437 61.855 62.300 -0.012 0.000 0.859 165 V CB 1.922 33.739 31.823 -0.009 0.000 0.988 165 V HN 0.694 nan 8.190 nan 0.000 0.431 166 I N 4.623 125.185 120.570 -0.013 0.000 2.377 166 I HA 0.397 4.581 4.170 0.024 0.000 0.293 166 I C -0.375 175.728 176.117 -0.023 0.000 0.987 166 I CA -0.743 60.545 61.300 -0.019 0.000 1.185 166 I CB 2.042 40.029 38.000 -0.022 0.000 1.341 166 I HN 0.287 nan 8.210 nan 0.000 0.455 167 V N 6.153 126.047 119.914 -0.033 0.000 2.368 167 V HA 0.210 4.344 4.120 0.024 0.000 0.266 167 V C 0.404 176.460 176.094 -0.062 0.000 1.045 167 V CA 0.129 62.404 62.300 -0.042 0.000 0.899 167 V CB 0.871 32.663 31.823 -0.053 0.000 1.006 167 V HN 0.899 nan 8.190 nan 0.000 0.470 168 S N 3.740 119.404 115.700 -0.061 0.000 3.997 168 S HA 0.714 5.199 4.470 0.024 0.000 0.204 168 S C 0.263 174.813 174.600 -0.083 0.000 1.001 168 S CA 0.367 58.507 58.200 -0.100 0.000 1.662 168 S CB 1.358 64.489 63.200 -0.116 0.000 0.765 168 S HN 0.895 nan 8.310 nan 0.000 0.681 169 S N -1.227 114.431 115.700 -0.069 0.000 2.597 169 S HA 0.319 4.803 4.470 0.024 0.000 0.274 169 S C 0.082 174.712 174.600 0.050 0.000 1.132 169 S CA -0.291 57.907 58.200 -0.003 0.000 0.835 169 S CB 0.558 63.759 63.200 0.002 0.000 1.092 169 S HN 0.608 nan 8.310 nan 0.000 0.457 170 I N 3.680 124.323 120.570 0.121 0.000 2.423 170 I HA 0.025 4.210 4.170 0.024 0.000 0.254 170 I C 2.296 178.513 176.117 0.166 0.000 1.151 170 I CA 2.423 63.842 61.300 0.199 0.000 1.421 170 I CB -0.653 37.435 38.000 0.147 0.000 1.079 170 I HN 0.802 nan 8.210 nan 0.000 0.431 171 A N 0.402 123.282 122.820 0.100 0.000 2.024 171 A HA -0.119 4.216 4.320 0.024 0.000 0.220 171 A C 2.522 180.097 177.584 -0.014 0.000 1.164 171 A CA 1.595 53.680 52.037 0.081 0.000 0.643 171 A CB -1.166 17.916 19.000 0.136 0.000 0.806 171 A HN 0.543 nan 8.150 nan 0.000 0.451 172 A N -1.094 121.644 122.820 -0.137 0.000 1.948 172 A HA -0.063 4.272 4.320 0.024 0.000 0.220 172 A C 1.842 179.211 177.584 -0.358 0.000 1.177 172 A CA 1.807 53.650 52.037 -0.324 0.000 0.636 172 A CB -0.625 18.056 19.000 -0.532 0.000 0.815 172 A HN 0.535 nan 8.150 nan 0.000 0.449 173 F N -0.781 119.174 119.950 0.009 0.000 2.505 173 F HA 0.184 4.727 4.527 0.026 0.000 0.289 173 F C 0.756 176.574 175.800 0.030 0.000 1.101 173 F CA 0.747 58.757 58.000 0.017 0.000 1.446 173 F CB 0.281 39.289 39.000 0.014 0.000 1.123 173 F HN -0.047 nan 8.300 nan 0.000 0.564 174 S N 2.001 117.832 115.700 0.218 0.000 2.158 174 S HA 0.303 4.787 4.470 0.024 0.000 0.160 174 S C -2.658 172.023 174.600 0.135 0.000 1.693 174 S CA -1.041 57.254 58.200 0.158 0.000 1.251 174 S CB 0.591 63.879 63.200 0.147 0.000 1.153 174 S HN -0.136 nan 8.310 nan 0.000 0.439 175 P HA 0.367 nan 4.420 nan 0.000 0.275 175 P C -0.502 176.895 177.300 0.161 0.000 1.228 175 P CA -0.266 62.918 63.100 0.140 0.000 0.786 175 P CB 0.901 32.672 31.700 0.120 0.000 0.927 176 S N 2.313 118.144 115.700 0.218 0.000 2.593 176 S HA 0.556 5.040 4.470 0.024 0.000 0.297 176 S C -2.282 172.475 174.600 0.261 0.000 1.112 176 S CA -1.188 57.159 58.200 0.246 0.000 1.043 176 S CB 0.783 64.168 63.200 0.309 0.000 1.054 176 S HN 0.441 nan 8.310 nan 0.000 0.516 177 P HA 0.313 nan 4.420 nan 0.000 0.272 177 P C 0.793 178.031 177.300 -0.104 0.000 1.223 177 P CA 0.307 63.442 63.100 0.058 0.000 0.784 177 P CB 0.293 32.019 31.700 0.043 0.000 0.923 178 G N 0.397 108.943 108.800 -0.424 0.000 2.213 178 G HA2 -0.242 3.732 3.960 0.024 0.000 0.236 178 G HA3 -0.242 3.732 3.960 0.024 0.000 0.236 178 G C 0.098 174.387 174.900 -1.019 0.000 0.991 178 G CA -0.254 44.164 45.100 -1.137 0.000 0.629 178 G HN 0.426 nan 8.290 nan 0.000 0.517 179 F N 1.950 121.819 119.950 -0.134 0.000 2.841 179 F HA 0.336 4.879 4.527 0.027 0.000 0.358 179 F C 1.929 177.719 175.800 -0.016 0.000 1.261 179 F CA 0.252 58.223 58.000 -0.048 0.000 1.233 179 F CB 0.431 39.467 39.000 0.060 0.000 1.008 179 F HN 0.183 nan 8.300 nan 0.000 0.507 180 S N 0.433 116.153 115.700 0.032 0.000 2.372 180 S HA -0.186 4.299 4.470 0.024 0.000 0.227 180 S C -0.589 173.994 174.600 -0.029 0.000 1.044 180 S CA 1.484 59.711 58.200 0.046 0.000 1.050 180 S CB -1.619 61.620 63.200 0.065 0.000 0.901 180 S HN 0.221 nan 8.310 nan 0.000 0.447 181 P HA -0.062 nan 4.420 nan 0.000 0.216 181 P C 1.475 178.707 177.300 -0.113 0.000 1.153 181 P CA 1.087 63.831 63.100 -0.595 0.000 0.848 181 P CB -0.254 30.878 31.700 -0.947 0.000 0.787 182 Y N 1.101 121.338 120.300 -0.106 0.000 2.145 182 Y HA -0.214 4.349 4.550 0.021 0.000 0.286 182 Y C 1.962 177.871 175.900 0.015 0.000 1.145 182 Y CA 1.662 59.753 58.100 -0.016 0.000 1.148 182 Y CB -1.015 37.457 38.460 0.021 0.000 0.981 182 Y HN -0.162 nan 8.280 nan 0.000 0.507 183 N N 0.162 118.920 118.700 0.097 0.000 2.036 183 N HA -0.204 4.551 4.740 0.024 0.000 0.195 183 N C 1.992 177.471 175.510 -0.051 0.000 1.037 183 N CA 1.983 55.039 53.050 0.010 0.000 0.855 183 N CB -0.886 37.675 38.487 0.123 0.000 1.033 183 N HN 0.333 nan 8.380 nan 0.000 0.423 184 V N 1.441 121.377 119.914 0.038 0.000 2.407 184 V HA -0.206 3.928 4.120 0.024 0.000 0.248 184 V C 2.488 178.588 176.094 0.010 0.000 1.055 184 V CA 1.980 64.326 62.300 0.077 0.000 1.049 184 V CB -0.821 31.154 31.823 0.252 0.000 0.662 184 V HN 0.478 nan 8.190 nan 0.000 0.455 185 S N -0.505 115.180 115.700 -0.024 0.000 2.402 185 S HA -0.169 4.315 4.470 0.024 0.000 0.229 185 S C 1.973 176.482 174.600 -0.153 0.000 1.021 185 S CA 0.817 58.982 58.200 -0.059 0.000 0.974 185 S CB -0.262 62.905 63.200 -0.054 0.000 0.800 185 S HN 0.430 nan 8.310 nan 0.000 0.484 186 K N 1.484 121.722 120.400 -0.270 0.000 2.062 186 K HA 0.075 4.409 4.320 0.024 0.000 0.205 186 K C 2.394 178.850 176.600 -0.239 0.000 1.051 186 K CA 1.623 57.727 56.287 -0.306 0.000 0.941 186 K CB -1.523 30.708 32.500 -0.448 0.000 0.719 186 K HN 0.519 nan 8.250 nan 0.000 0.440 187 T N 1.770 116.197 114.554 -0.212 0.000 2.720 187 T HA -0.159 4.205 4.350 0.024 0.000 0.268 187 T C 1.976 176.588 174.700 -0.147 0.000 1.037 187 T CA 1.575 63.550 62.100 -0.208 0.000 1.144 187 T CB -0.315 68.465 68.868 -0.147 0.000 0.864 187 T HN 0.309 nan 8.240 nan 0.000 0.444 188 A N 1.326 124.088 122.820 -0.097 0.000 1.948 188 A HA -0.038 4.296 4.320 0.024 0.000 0.220 188 A C 2.286 179.826 177.584 -0.073 0.000 1.177 188 A CA 1.271 53.270 52.037 -0.063 0.000 0.636 188 A CB -0.909 18.073 19.000 -0.030 0.000 0.815 188 A HN 0.512 nan 8.150 nan 0.000 0.449 189 L N -0.631 120.534 121.223 -0.096 0.000 2.201 189 L HA -0.145 4.209 4.340 0.024 0.000 0.212 189 L C 2.380 179.200 176.870 -0.084 0.000 1.105 189 L CA 0.610 55.399 54.840 -0.085 0.000 0.775 189 L CB -0.443 41.558 42.059 -0.096 0.000 0.913 189 L HN 0.408 nan 8.230 nan 0.000 0.440 190 L N -0.709 120.442 121.223 -0.119 0.000 2.056 190 L HA -0.114 4.240 4.340 0.024 0.000 0.207 190 L C 2.686 179.522 176.870 -0.056 0.000 1.078 190 L CA 1.386 56.165 54.840 -0.100 0.000 0.749 190 L CB -1.236 40.717 42.059 -0.177 0.000 0.901 190 L HN 0.299 nan 8.230 nan 0.000 0.433 191 G N 0.297 109.062 108.800 -0.058 0.000 2.418 191 G HA2 -0.263 3.712 3.960 0.024 0.000 0.217 191 G HA3 -0.263 3.712 3.960 0.024 0.000 0.217 191 G C 1.598 176.482 174.900 -0.028 0.000 1.158 191 G CA 0.673 45.752 45.100 -0.035 0.000 0.771 191 G HN 0.205 nan 8.290 nan 0.000 0.545 192 L N 0.982 122.186 121.223 -0.032 0.000 2.017 192 L HA 0.005 4.359 4.340 0.024 0.000 0.208 192 L C 2.923 179.781 176.870 -0.021 0.000 1.073 192 L CA 2.547 57.373 54.840 -0.023 0.000 0.745 192 L CB -0.982 41.063 42.059 -0.024 0.000 0.894 192 L HN 0.180 nan 8.230 nan 0.000 0.432 193 T N -0.157 114.383 114.554 -0.023 0.000 2.684 193 T HA -0.180 4.185 4.350 0.024 0.000 0.267 193 T C 1.916 176.607 174.700 -0.014 0.000 1.036 193 T CA 1.595 63.685 62.100 -0.017 0.000 1.148 193 T CB -0.176 68.684 68.868 -0.014 0.000 0.863 193 T HN 0.247 nan 8.240 nan 0.000 0.436 194 K N 0.515 120.907 120.400 -0.013 0.000 2.057 194 K HA -0.012 4.322 4.320 0.024 0.000 0.206 194 K C 2.631 179.223 176.600 -0.013 0.000 1.050 194 K CA 1.142 57.423 56.287 -0.011 0.000 0.935 194 K CB -0.843 31.654 32.500 -0.006 0.000 0.715 194 K HN 0.283 nan 8.250 nan 0.000 0.439 195 T N 1.419 115.965 114.554 -0.013 0.000 2.857 195 T HA 0.026 4.391 4.350 0.024 0.000 0.266 195 T C 1.964 176.656 174.700 -0.012 0.000 1.048 195 T CA 0.562 62.655 62.100 -0.012 0.000 1.139 195 T CB 0.028 68.889 68.868 -0.011 0.000 0.874 195 T HN 0.052 nan 8.240 nan 0.000 0.455 196 L N 0.540 121.755 121.223 -0.013 0.000 2.109 196 L HA 0.083 4.438 4.340 0.024 0.000 0.207 196 L C 3.058 179.918 176.870 -0.016 0.000 1.086 196 L CA 1.028 55.860 54.840 -0.013 0.000 0.760 196 L CB -0.630 41.421 42.059 -0.012 0.000 0.910 196 L HN 0.256 nan 8.230 nan 0.000 0.437 197 A N 0.755 123.563 122.820 -0.019 0.000 1.873 197 A HA -0.245 4.090 4.320 0.024 0.000 0.218 197 A C 2.192 179.760 177.584 -0.025 0.000 1.193 197 A CA 1.920 53.942 52.037 -0.025 0.000 0.629 197 A CB -0.774 18.208 19.000 -0.029 0.000 0.826 197 A HN 0.354 nan 8.150 nan 0.000 0.447 198 I N -0.608 119.949 120.570 -0.022 0.000 2.179 198 I HA -0.243 3.942 4.170 0.024 0.000 0.242 198 I C 2.564 178.671 176.117 -0.015 0.000 1.088 198 I CA 1.551 62.839 61.300 -0.020 0.000 1.357 198 I CB -0.466 37.524 38.000 -0.016 0.000 1.051 198 I HN 0.401 nan 8.210 nan 0.000 0.409 199 E N 0.626 120.818 120.200 -0.013 0.000 2.110 199 E HA -0.157 4.207 4.350 0.024 0.000 0.193 199 E C 2.076 178.670 176.600 -0.010 0.000 0.988 199 E CA 1.188 57.582 56.400 -0.010 0.000 0.804 199 E CB -0.017 29.678 29.700 -0.008 0.000 0.745 199 E HN 0.530 nan 8.360 nan 0.000 0.458 200 L N -0.200 121.016 121.223 -0.012 0.000 2.607 200 L HA 0.201 4.556 4.340 0.024 0.000 0.228 200 L C 2.244 179.106 176.870 -0.013 0.000 1.123 200 L CA -0.075 54.758 54.840 -0.011 0.000 0.890 200 L CB -0.019 42.033 42.059 -0.011 0.000 1.103 200 L HN 0.007 nan 8.230 nan 0.000 0.468 201 A N 1.508 124.318 122.820 -0.016 0.000 1.908 201 A HA -0.115 4.219 4.320 0.024 0.000 0.218 201 A C -0.057 177.521 177.584 -0.010 0.000 1.181 201 A CA 1.593 53.620 52.037 -0.017 0.000 0.627 201 A CB -1.608 17.378 19.000 -0.023 0.000 0.818 201 A HN 0.272 nan 8.150 nan 0.000 0.445 202 P HA -0.118 nan 4.420 nan 0.000 0.221 202 P C 0.970 178.268 177.300 -0.002 0.000 1.145 202 P CA 0.970 64.068 63.100 -0.003 0.000 0.795 202 P CB -0.076 31.622 31.700 -0.002 0.000 0.775 203 R N -1.402 119.096 120.500 -0.004 0.000 2.320 203 R HA 0.111 4.466 4.340 0.024 0.000 0.211 203 R C 0.260 176.557 176.300 -0.005 0.000 0.931 203 R CA -0.030 56.068 56.100 -0.004 0.000 1.071 203 R CB -0.798 29.500 30.300 -0.004 0.000 1.025 203 R HN 0.040 nan 8.270 nan 0.000 0.495 204 N N 0.927 119.624 118.700 -0.005 0.000 2.740 204 N HA -0.187 4.567 4.740 0.024 0.000 0.248 204 N C -1.231 174.271 175.510 -0.012 0.000 1.062 204 N CA 0.580 53.626 53.050 -0.007 0.000 0.704 204 N CB -0.940 37.545 38.487 -0.003 0.000 0.968 204 N HN 0.274 nan 8.380 nan 0.000 0.547 205 I N 1.075 121.636 120.570 -0.015 0.000 2.355 205 I HA 0.277 4.462 4.170 0.024 0.000 0.288 205 I C 0.641 176.744 176.117 -0.025 0.000 0.999 205 I CA -0.680 60.609 61.300 -0.018 0.000 1.163 205 I CB 1.218 39.210 38.000 -0.014 0.000 1.316 205 I HN 0.007 nan 8.210 nan 0.000 0.454 206 R N 4.839 125.320 120.500 -0.031 0.000 2.459 206 R HA 0.673 5.028 4.340 0.024 0.000 0.281 206 R C -1.058 175.222 176.300 -0.033 0.000 1.050 206 R CA -0.666 55.412 56.100 -0.038 0.000 1.055 206 R CB 1.813 32.083 30.300 -0.049 0.000 1.045 206 R HN 0.320 nan 8.270 nan 0.000 0.495 207 V N 3.458 123.353 119.914 -0.031 0.000 2.482 207 V HA 0.334 4.469 4.120 0.024 0.000 0.295 207 V C -0.550 175.532 176.094 -0.020 0.000 1.026 207 V CA -0.902 61.384 62.300 -0.024 0.000 0.856 207 V CB 1.450 33.261 31.823 -0.020 0.000 1.001 207 V HN 0.792 nan 8.190 nan 0.000 0.424 208 N N 1.847 120.538 118.700 -0.015 0.000 2.577 208 N HA 0.676 5.431 4.740 0.024 0.000 0.285 208 N C -1.374 174.138 175.510 0.003 0.000 1.309 208 N CA -0.377 52.671 53.050 -0.003 0.000 0.798 208 N CB 2.440 40.928 38.487 0.002 0.000 1.463 208 N HN 0.684 nan 8.380 nan 0.000 0.518 209 C N 1.129 120.439 119.300 0.017 0.000 2.609 209 C HA 0.587 5.062 4.460 0.024 0.000 0.313 209 C C -1.038 173.972 174.990 0.032 0.000 1.175 209 C CA -0.752 58.276 59.018 0.016 0.000 1.434 209 C CB 0.122 27.870 27.740 0.013 0.000 2.005 209 C HN 0.654 nan 8.230 nan 0.000 0.471 210 L N 5.955 127.190 121.223 0.021 0.000 2.276 210 L HA 0.753 5.108 4.340 0.024 0.000 0.286 210 L C 0.151 177.038 176.870 0.029 0.000 1.061 210 L CA 0.171 55.027 54.840 0.026 0.000 0.807 210 L CB 1.205 43.271 42.059 0.011 0.000 1.177 210 L HN 0.895 nan 8.230 nan 0.000 0.429 211 A N 7.087 129.942 122.820 0.059 0.000 2.508 211 A HA 0.749 5.084 4.320 0.024 0.000 0.336 211 A C -2.653 174.971 177.584 0.067 0.000 1.360 211 A CA -1.388 50.696 52.037 0.078 0.000 0.841 211 A CB -0.084 19.028 19.000 0.188 0.000 1.136 211 A HN 0.602 nan 8.150 nan 0.000 0.489 212 P HA 0.358 nan 4.420 nan 0.000 0.277 212 P C 0.844 178.173 177.300 0.049 0.000 1.240 212 P CA 0.128 63.245 63.100 0.029 0.000 0.798 212 P CB 1.290 32.992 31.700 0.004 0.000 0.979 213 G N 1.391 110.216 108.800 0.040 0.000 2.504 213 G HA2 0.299 4.273 3.960 0.024 0.000 0.257 213 G HA3 0.299 4.273 3.960 0.024 0.000 0.257 213 G C -0.756 174.171 174.900 0.046 0.000 1.451 213 G CA -0.416 44.714 45.100 0.048 0.000 1.059 213 G HN 0.497 nan 8.290 nan 0.000 0.550 214 L N 1.025 122.277 121.223 0.047 0.000 2.407 214 L HA 0.311 4.666 4.340 0.024 0.000 0.282 214 L C -0.414 176.468 176.870 0.020 0.000 1.110 214 L CA -0.432 54.443 54.840 0.057 0.000 0.863 214 L CB -0.299 41.803 42.059 0.073 0.000 1.207 214 L HN 0.091 nan 8.230 nan 0.000 0.454 215 I N 4.800 125.382 120.570 0.020 0.000 2.392 215 I HA 0.247 4.431 4.170 0.024 0.000 0.295 215 I C 0.574 176.648 176.117 -0.073 0.000 0.985 215 I CA -0.605 60.675 61.300 -0.034 0.000 1.221 215 I CB 1.152 39.142 38.000 -0.017 0.000 1.366 215 I HN 0.513 nan 8.210 nan 0.000 0.467 216 K N 5.003 125.240 120.400 -0.272 0.000 2.166 216 K HA 0.214 4.549 4.320 0.024 0.000 0.273 216 K C 0.152 176.605 176.600 -0.245 0.000 1.095 216 K CA 0.032 55.926 56.287 -0.655 0.000 0.985 216 K CB 0.104 32.035 32.500 -0.948 0.000 1.172 216 K HN 0.852 nan 8.250 nan 0.000 0.401 217 T N -2.857 111.813 114.554 0.195 0.000 2.812 217 T HA 0.126 4.491 4.350 0.024 0.000 0.294 217 T C 1.077 176.104 174.700 0.545 0.000 1.159 217 T CA -0.767 61.515 62.100 0.304 0.000 1.008 217 T CB 1.543 70.530 68.868 0.199 0.000 1.289 217 T HN 0.139 nan 8.240 nan 0.000 0.514 218 S N -0.675 115.235 115.700 0.352 0.000 2.382 218 S HA -0.072 4.413 4.470 0.024 0.000 0.228 218 S C 1.623 176.324 174.600 0.168 0.000 1.027 218 S CA 1.366 59.702 58.200 0.227 0.000 0.991 218 S CB -1.084 62.197 63.200 0.135 0.000 0.823 218 S HN 0.577 nan 8.310 nan 0.000 0.469 219 F N 2.598 122.581 119.950 0.055 0.000 2.147 219 F HA -0.162 4.380 4.527 0.025 0.000 0.301 219 F C 2.248 178.022 175.800 -0.043 0.000 1.084 219 F CA 1.853 59.842 58.000 -0.019 0.000 1.268 219 F CB -0.222 38.768 39.000 -0.016 0.000 1.009 219 F HN 0.389 nan 8.300 nan 0.000 0.486 220 S N 0.210 116.072 115.700 0.271 0.000 2.575 220 S HA 0.106 4.591 4.470 0.024 0.000 0.237 220 S C 1.605 176.192 174.600 -0.021 0.000 0.975 220 S CA -0.255 58.050 58.200 0.176 0.000 0.960 220 S CB -0.490 62.922 63.200 0.353 0.000 0.822 220 S HN 0.583 nan 8.310 nan 0.000 0.472 221 R N 0.933 121.280 120.500 -0.255 0.000 2.159 221 R HA 0.035 4.389 4.340 0.024 0.000 0.237 221 R C 2.013 177.873 176.300 -0.733 0.000 1.131 221 R CA 1.280 56.807 56.100 -0.955 0.000 0.982 221 R CB -0.671 29.202 30.300 -0.712 0.000 0.868 221 R HN 0.478 nan 8.270 nan 0.000 0.453 222 M N 1.164 120.551 119.600 -0.355 0.000 2.346 222 M HA -0.074 4.421 4.480 0.024 0.000 0.263 222 M C 1.318 177.515 176.300 -0.171 0.000 1.064 222 M CA 1.559 56.729 55.300 -0.216 0.000 1.083 222 M CB 0.097 32.643 32.600 -0.090 0.000 1.399 222 M HN 0.292 nan 8.290 nan 0.000 0.435 223 L N -0.919 120.221 121.223 -0.138 0.000 2.585 223 L HA 0.035 4.390 4.340 0.024 0.000 0.226 223 L C 1.662 178.600 176.870 0.113 0.000 1.113 223 L CA -0.034 54.814 54.840 0.013 0.000 0.876 223 L CB -0.243 41.877 42.059 0.100 0.000 1.072 223 L HN 0.613 nan 8.230 nan 0.000 0.468 224 W N -3.619 117.680 121.300 -0.002 0.000 2.199 224 W HA 0.251 4.927 4.660 0.025 0.000 0.264 224 W C 1.445 177.963 176.519 -0.002 0.000 0.923 224 W CA -0.260 57.085 57.345 -0.000 0.000 1.221 224 W CB -0.336 29.127 29.460 0.005 0.000 0.974 224 W HN -0.030 nan 8.180 nan 0.000 0.562 225 M N 1.692 121.053 119.600 -0.398 0.000 2.149 225 M HA -0.116 4.379 4.480 0.024 0.000 0.261 225 M C 0.127 176.398 176.300 -0.048 0.000 1.064 225 M CA 1.791 56.912 55.300 -0.298 0.000 1.102 225 M CB -0.441 31.895 32.600 -0.441 0.000 1.369 225 M HN -0.162 nan 8.290 nan 0.000 0.408 226 D N 0.711 121.082 120.400 -0.047 0.000 2.312 226 D HA 0.199 4.853 4.640 0.024 0.000 0.252 226 D C 0.937 177.265 176.300 0.047 0.000 1.150 226 D CA 0.355 54.353 54.000 -0.004 0.000 0.870 226 D CB 1.234 42.018 40.800 -0.026 0.000 1.153 226 D HN 0.091 nan 8.370 nan 0.000 0.457 227 K N 2.900 123.333 120.400 0.054 0.000 2.097 227 K HA -0.169 4.165 4.320 0.024 0.000 0.206 227 K C 1.748 178.379 176.600 0.051 0.000 1.049 227 K CA 1.760 58.087 56.287 0.067 0.000 0.933 227 K CB -0.711 31.820 32.500 0.052 0.000 0.717 227 K HN 0.616 nan 8.250 nan 0.000 0.442 228 E N -0.068 120.151 120.200 0.032 0.000 2.152 228 E HA -0.054 4.311 4.350 0.024 0.000 0.192 228 E C 2.085 178.700 176.600 0.026 0.000 0.983 228 E CA 1.230 57.644 56.400 0.023 0.000 0.818 228 E CB 0.027 29.734 29.700 0.011 0.000 0.758 228 E HN 0.539 nan 8.360 nan 0.000 0.467 229 K N 1.280 121.695 120.400 0.025 0.000 2.057 229 K HA -0.150 4.184 4.320 0.024 0.000 0.206 229 K C 1.965 178.601 176.600 0.060 0.000 1.050 229 K CA 1.586 57.889 56.287 0.026 0.000 0.935 229 K CB -0.125 32.377 32.500 0.004 0.000 0.715 229 K HN 0.149 nan 8.250 nan 0.000 0.439 230 E N 0.077 120.332 120.200 0.092 0.000 2.038 230 E HA -0.224 4.141 4.350 0.024 0.000 0.195 230 E C 1.579 178.225 176.600 0.076 0.000 1.000 230 E CA 1.343 57.816 56.400 0.122 0.000 0.803 230 E CB 0.004 29.795 29.700 0.152 0.000 0.750 230 E HN 0.276 nan 8.360 nan 0.000 0.448 231 E N 0.318 120.551 120.200 0.056 0.000 2.085 231 E HA -0.161 4.203 4.350 0.024 0.000 0.194 231 E C 2.101 178.723 176.600 0.036 0.000 0.994 231 E CA 0.901 57.325 56.400 0.039 0.000 0.801 231 E CB -0.568 29.151 29.700 0.030 0.000 0.743 231 E HN 0.121 nan 8.360 nan 0.000 0.453 232 S N -0.147 115.575 115.700 0.036 0.000 2.368 232 S HA -0.120 4.364 4.470 0.024 0.000 0.225 232 S C 1.808 176.432 174.600 0.041 0.000 1.030 232 S CA 0.985 59.205 58.200 0.033 0.000 0.999 232 S CB 0.020 63.235 63.200 0.025 0.000 0.844 232 S HN 0.091 nan 8.310 nan 0.000 0.459 233 M N 1.088 120.720 119.600 0.053 0.000 2.200 233 M HA 0.044 4.539 4.480 0.024 0.000 0.265 233 M C 1.938 178.270 176.300 0.054 0.000 1.066 233 M CA 1.304 56.641 55.300 0.063 0.000 1.127 233 M CB -1.186 31.465 32.600 0.084 0.000 1.379 233 M HN 0.271 nan 8.290 nan 0.000 0.420 234 K N 0.480 120.908 120.400 0.047 0.000 2.032 234 K HA -0.171 4.164 4.320 0.024 0.000 0.209 234 K C 2.331 178.949 176.600 0.030 0.000 1.048 234 K CA 2.097 58.404 56.287 0.034 0.000 0.927 234 K CB -0.349 32.167 32.500 0.027 0.000 0.712 234 K HN 0.494 nan 8.250 nan 0.000 0.441 235 E N 0.837 121.055 120.200 0.030 0.000 2.051 235 E HA -0.175 4.190 4.350 0.024 0.000 0.192 235 E C 2.039 178.658 176.600 0.031 0.000 0.991 235 E CA 2.014 58.430 56.400 0.027 0.000 0.799 235 E CB -1.410 28.304 29.700 0.025 0.000 0.748 235 E HN 0.347 nan 8.360 nan 0.000 0.449 236 T N 0.580 115.157 114.554 0.039 0.000 2.746 236 T HA -0.013 4.352 4.350 0.024 0.000 0.267 236 T C 1.989 176.717 174.700 0.048 0.000 1.039 236 T CA 1.313 63.441 62.100 0.046 0.000 1.142 236 T CB -0.216 68.686 68.868 0.056 0.000 0.866 236 T HN 0.327 nan 8.240 nan 0.000 0.444 237 L N 0.216 121.468 121.223 0.048 0.000 2.554 237 L HA 0.230 4.585 4.340 0.024 0.000 0.226 237 L C 0.537 177.427 176.870 0.033 0.000 1.137 237 L CA 0.184 55.052 54.840 0.046 0.000 0.863 237 L CB -0.160 41.929 42.059 0.050 0.000 0.985 237 L HN 0.225 nan 8.230 nan 0.000 0.451 238 R N 0.906 121.422 120.500 0.027 0.000 3.423 238 R HA -0.151 4.203 4.340 0.024 0.000 0.271 238 R C -0.348 175.960 176.300 0.013 0.000 1.093 238 R CA 0.703 56.815 56.100 0.019 0.000 0.730 238 R CB -2.571 27.740 30.300 0.017 0.000 1.190 238 R HN 0.503 nan 8.270 nan 0.000 0.437 239 I N -3.968 116.610 120.570 0.014 0.000 2.846 239 I HA 0.435 4.620 4.170 0.024 0.000 0.307 239 I C 1.028 177.147 176.117 0.004 0.000 1.053 239 I CA -1.328 59.977 61.300 0.007 0.000 1.050 239 I CB 2.021 40.027 38.000 0.009 0.000 1.239 239 I HN -0.095 nan 8.210 nan 0.000 0.439 240 R N 1.452 121.951 120.500 -0.002 0.000 2.223 240 R HA 0.227 4.581 4.340 0.024 0.000 0.198 240 R C 0.013 176.308 176.300 -0.009 0.000 0.984 240 R CA 0.336 56.433 56.100 -0.005 0.000 1.018 240 R CB 0.296 30.592 30.300 -0.008 0.000 0.945 240 R HN 0.711 nan 8.270 nan 0.000 0.479 241 R N -0.978 119.514 120.500 -0.013 0.000 2.733 241 R HA 0.311 4.666 4.340 0.024 0.000 0.272 241 R C -1.527 174.756 176.300 -0.029 0.000 1.029 241 R CA -0.955 55.131 56.100 -0.024 0.000 0.888 241 R CB 0.619 30.899 30.300 -0.033 0.000 1.251 241 R HN -0.224 nan 8.270 nan 0.000 0.464 242 L N 1.015 122.208 121.223 -0.050 0.000 2.418 242 L HA 0.476 4.831 4.340 0.024 0.000 0.265 242 L C 1.054 177.873 176.870 -0.084 0.000 1.143 242 L CA 0.661 55.461 54.840 -0.068 0.000 0.809 242 L CB 1.249 43.236 42.059 -0.120 0.000 1.124 242 L HN 0.884 nan 8.230 nan 0.000 0.456 243 G N 0.759 109.515 108.800 -0.073 0.000 2.634 243 G HA2 0.405 4.380 3.960 0.024 0.000 0.255 243 G HA3 0.405 4.380 3.960 0.024 0.000 0.255 243 G C -0.526 174.312 174.900 -0.103 0.000 1.205 243 G CA -0.361 44.697 45.100 -0.069 0.000 0.884 243 G HN 0.499 nan 8.290 nan 0.000 0.549 244 E N 0.276 120.427 120.200 -0.080 0.000 2.312 244 E HA 0.243 4.608 4.350 0.024 0.000 0.267 244 E C -1.783 174.788 176.600 -0.048 0.000 0.894 244 E CA -1.807 54.543 56.400 -0.083 0.000 0.773 244 E CB 2.216 31.872 29.700 -0.074 0.000 1.241 244 E HN 0.051 nan 8.360 nan 0.000 0.432 245 P HA -0.209 nan 4.420 nan 0.000 0.216 245 P C 1.138 178.432 177.300 -0.010 0.000 1.154 245 P CA 1.470 64.567 63.100 -0.006 0.000 0.865 245 P CB 0.414 32.133 31.700 0.031 0.000 0.789 246 E N -0.485 119.707 120.200 -0.014 0.000 2.204 246 E HA -0.191 4.173 4.350 0.024 0.000 0.194 246 E C 1.240 177.825 176.600 -0.024 0.000 0.989 246 E CA 0.825 57.212 56.400 -0.021 0.000 0.824 246 E CB -0.424 29.263 29.700 -0.022 0.000 0.756 246 E HN 0.165 nan 8.360 nan 0.000 0.477 247 D N -0.208 120.176 120.400 -0.027 0.000 2.309 247 D HA -0.134 4.520 4.640 0.024 0.000 0.212 247 D C 1.362 177.650 176.300 -0.021 0.000 0.968 247 D CA 0.762 54.746 54.000 -0.027 0.000 0.882 247 D CB -0.053 40.729 40.800 -0.031 0.000 0.918 247 D HN 0.330 nan 8.370 nan 0.000 0.503 248 C N 0.158 119.448 119.300 -0.017 0.000 2.673 248 C HA 0.334 4.809 4.460 0.024 0.000 0.264 248 C C 2.602 177.588 174.990 -0.007 0.000 1.304 248 C CA -0.039 58.972 59.018 -0.011 0.000 1.727 248 C CB -0.444 27.288 27.740 -0.012 0.000 1.932 248 C HN 0.310 nan 8.230 nan 0.000 0.563 249 A N 1.231 124.042 122.820 -0.014 0.000 1.930 249 A HA 0.206 4.540 4.320 0.024 0.000 0.215 249 A C 2.332 179.915 177.584 -0.002 0.000 1.176 249 A CA 1.741 53.768 52.037 -0.017 0.000 0.632 249 A CB -0.999 17.980 19.000 -0.035 0.000 0.819 249 A HN 0.487 nan 8.150 nan 0.000 0.445 250 G N 0.054 108.854 108.800 0.000 0.000 2.402 250 G HA2 -0.161 3.813 3.960 0.024 0.000 0.216 250 G HA3 -0.161 3.813 3.960 0.024 0.000 0.216 250 G C 1.464 176.400 174.900 0.060 0.000 1.162 250 G CA 1.201 46.311 45.100 0.017 0.000 0.777 250 G HN 0.418 nan 8.290 nan 0.000 0.539 251 I N 0.625 121.223 120.570 0.047 0.000 2.315 251 I HA -0.082 4.102 4.170 0.024 0.000 0.248 251 I C 2.739 178.939 176.117 0.138 0.000 1.117 251 I CA 0.804 62.161 61.300 0.096 0.000 1.404 251 I CB -0.114 37.916 38.000 0.050 0.000 1.071 251 I HN 0.045 nan 8.210 nan 0.000 0.419 252 V N -0.484 119.472 119.914 0.070 0.000 2.307 252 V HA -0.263 3.872 4.120 0.024 0.000 0.245 252 V C 2.642 178.760 176.094 0.039 0.000 1.045 252 V CA 2.064 64.391 62.300 0.045 0.000 1.024 252 V CB -0.882 30.949 31.823 0.013 0.000 0.651 252 V HN 0.564 nan 8.190 nan 0.000 0.449 253 S N -0.661 115.065 115.700 0.044 0.000 2.368 253 S HA -0.202 4.282 4.470 0.024 0.000 0.224 253 S C 1.932 176.561 174.600 0.049 0.000 1.029 253 S CA 1.725 59.940 58.200 0.025 0.000 0.988 253 S CB -0.469 62.741 63.200 0.017 0.000 0.838 253 S HN 0.550 nan 8.310 nan 0.000 0.462 254 F N 2.319 122.254 119.950 -0.025 0.000 2.043 254 F HA -0.077 4.464 4.527 0.024 0.000 0.297 254 F C 1.814 177.606 175.800 -0.014 0.000 1.121 254 F CA 1.786 59.775 58.000 -0.018 0.000 1.199 254 F CB -0.634 38.357 39.000 -0.015 0.000 0.968 254 F HN 0.195 nan 8.300 nan 0.000 0.478 255 L N -0.638 120.529 121.223 -0.093 0.000 2.261 255 L HA -0.284 4.070 4.340 0.024 0.000 0.216 255 L C 2.290 179.044 176.870 -0.194 0.000 1.114 255 L CA 0.939 55.669 54.840 -0.183 0.000 0.777 255 L CB -0.829 41.230 42.059 0.000 0.000 0.910 255 L HN 0.335 nan 8.230 nan 0.000 0.440 256 C N -0.971 118.244 119.300 -0.141 0.000 2.594 256 C HA 0.059 4.533 4.460 0.024 0.000 0.265 256 C C 1.798 176.705 174.990 -0.138 0.000 1.351 256 C CA -0.133 58.818 59.018 -0.112 0.000 1.744 256 C CB -0.942 26.757 27.740 -0.069 0.000 1.890 256 C HN 0.554 nan 8.230 nan 0.000 0.551 257 S N 0.570 116.147 115.700 -0.204 0.000 2.672 257 S HA 0.268 4.753 4.470 0.024 0.000 0.276 257 S C 0.723 175.197 174.600 -0.209 0.000 1.207 257 S CA -0.168 57.922 58.200 -0.184 0.000 1.002 257 S CB 0.753 63.854 63.200 -0.166 0.000 0.998 257 S HN 0.315 nan 8.310 nan 0.000 0.542 258 E N 0.546 120.665 120.200 -0.135 0.000 2.418 258 E HA -0.092 4.273 4.350 0.024 0.000 0.197 258 E C 0.864 177.398 176.600 -0.111 0.000 1.026 258 E CA 0.620 56.958 56.400 -0.104 0.000 0.862 258 E CB -0.378 29.286 29.700 -0.060 0.000 0.799 258 E HN 0.791 nan 8.360 nan 0.000 0.518 259 D N 0.497 120.812 120.400 -0.142 0.000 2.309 259 D HA -0.084 4.571 4.640 0.024 0.000 0.212 259 D C 1.074 177.244 176.300 -0.216 0.000 0.968 259 D CA 0.863 54.802 54.000 -0.103 0.000 0.882 259 D CB 0.116 40.915 40.800 -0.001 0.000 0.918 259 D HN 0.119 nan 8.370 nan 0.000 0.503 260 A N -0.497 122.047 122.820 -0.460 0.000 2.507 260 A HA 0.176 4.511 4.320 0.024 0.000 0.270 260 A C 1.853 179.350 177.584 -0.145 0.000 1.318 260 A CA 0.486 52.263 52.037 -0.434 0.000 0.924 260 A CB -0.395 18.146 19.000 -0.764 0.000 1.061 260 A HN 0.171 nan 8.150 nan 0.000 0.516 261 S N -1.405 114.256 115.700 -0.065 0.000 2.469 261 S HA -0.161 4.324 4.470 0.024 0.000 0.238 261 S C 1.132 175.792 174.600 0.099 0.000 0.998 261 S CA 1.170 59.372 58.200 0.003 0.000 0.957 261 S CB -0.523 62.685 63.200 0.014 0.000 0.764 261 S HN 0.565 nan 8.310 nan 0.000 0.514 262 Y N 1.466 121.747 120.300 -0.031 0.000 2.607 262 Y HA 0.548 5.113 4.550 0.025 0.000 0.266 262 Y C -0.202 175.699 175.900 0.002 0.000 1.178 262 Y CA -1.655 56.440 58.100 -0.009 0.000 1.226 262 Y CB 0.096 38.559 38.460 0.005 0.000 1.144 262 Y HN 0.223 nan 8.280 nan 0.000 0.528 263 I N 0.613 121.172 120.570 -0.018 0.000 2.382 263 I HA 0.347 4.531 4.170 0.024 0.000 0.285 263 I C -0.084 175.991 176.117 -0.069 0.000 1.007 263 I CA -0.399 60.876 61.300 -0.041 0.000 1.142 263 I CB 1.675 39.697 38.000 0.036 0.000 1.289 263 I HN -0.098 nan 8.210 nan 0.000 0.453 264 T N 3.268 117.767 114.554 -0.093 0.000 2.894 264 T HA 0.571 4.935 4.350 0.024 0.000 0.309 264 T C 0.436 175.100 174.700 -0.060 0.000 1.208 264 T CA 0.324 62.380 62.100 -0.072 0.000 1.016 264 T CB 1.618 70.438 68.868 -0.081 0.000 1.192 264 T HN 0.962 nan 8.240 nan 0.000 0.491 265 G N 2.163 110.941 108.800 -0.037 0.000 2.160 265 G HA2 -0.171 3.803 3.960 0.024 0.000 0.251 265 G HA3 -0.171 3.803 3.960 0.024 0.000 0.251 265 G C -0.193 174.704 174.900 -0.006 0.000 1.008 265 G CA 0.710 45.796 45.100 -0.024 0.000 0.724 265 G HN 0.820 nan 8.290 nan 0.000 0.514 266 E N 0.434 120.636 120.200 0.002 0.000 2.166 266 E HA 0.681 5.045 4.350 0.024 0.000 0.275 266 E C -0.048 176.577 176.600 0.042 0.000 0.941 266 E CA -0.310 56.104 56.400 0.022 0.000 0.784 266 E CB 1.015 30.728 29.700 0.022 0.000 1.115 266 E HN 0.058 nan 8.360 nan 0.000 0.399 267 T N 3.480 118.076 114.554 0.070 0.000 2.771 267 T HA 0.427 4.791 4.350 0.024 0.000 0.281 267 T C -0.811 173.940 174.700 0.085 0.000 0.982 267 T CA -0.592 61.568 62.100 0.099 0.000 0.978 267 T CB 0.833 69.809 68.868 0.180 0.000 0.930 267 T HN 0.240 nan 8.240 nan 0.000 0.447 268 V N 4.526 124.482 119.914 0.071 0.000 2.347 268 V HA 0.315 4.450 4.120 0.024 0.000 0.280 268 V C 0.223 176.346 176.094 0.049 0.000 1.021 268 V CA -0.857 61.471 62.300 0.047 0.000 0.847 268 V CB 1.422 33.272 31.823 0.045 0.000 0.990 268 V HN 0.676 nan 8.190 nan 0.000 0.444 269 V N 5.968 125.897 119.914 0.025 0.000 2.455 269 V HA 0.216 4.350 4.120 0.024 0.000 0.273 269 V C 0.221 176.318 176.094 0.006 0.000 1.045 269 V CA -0.219 62.096 62.300 0.026 0.000 0.976 269 V CB 1.560 33.368 31.823 -0.026 0.000 0.993 269 V HN 0.643 nan 8.190 nan 0.000 0.475 270 V N 4.944 124.868 119.914 0.016 0.000 2.220 270 V HA 0.538 4.673 4.120 0.024 0.000 0.265 270 V C 0.985 177.081 176.094 0.005 0.000 1.078 270 V CA 0.300 62.601 62.300 0.002 0.000 0.872 270 V CB 0.773 32.597 31.823 0.001 0.000 1.121 270 V HN 1.001 nan 8.190 nan 0.000 0.460 271 G N 1.280 110.080 108.800 0.000 0.000 4.008 271 G HA2 0.449 4.423 3.960 0.024 0.000 0.278 271 G HA3 0.449 4.423 3.960 0.024 0.000 0.278 271 G C 1.021 175.921 174.900 -0.001 0.000 1.021 271 G CA 0.371 45.476 45.100 0.007 0.000 0.833 271 G HN 1.145 nan 8.290 nan 0.000 0.454 272 G N -0.080 108.714 108.800 -0.010 0.000 2.203 272 G HA2 0.185 4.159 3.960 0.024 0.000 0.263 272 G HA3 0.185 4.159 3.960 0.024 0.000 0.263 272 G C 1.353 176.246 174.900 -0.012 0.000 1.012 272 G CA 1.236 46.328 45.100 -0.013 0.000 0.749 272 G HN 1.956 nan 8.290 nan 0.000 0.512 273 G N -2.304 106.487 108.800 -0.014 0.000 2.175 273 G HA2 -0.012 3.962 3.960 0.024 0.000 0.244 273 G HA3 -0.012 3.962 3.960 0.024 0.000 0.244 273 G C 0.683 175.577 174.900 -0.010 0.000 0.982 273 G CA 1.190 46.280 45.100 -0.016 0.000 0.641 273 G HN 1.933 nan 8.290 nan 0.000 0.527 274 T N 2.382 116.936 114.554 -0.001 0.000 2.946 274 T HA 0.436 4.800 4.350 0.024 0.000 0.311 274 T C -1.666 173.035 174.700 0.002 0.000 1.063 274 T CA -0.161 61.945 62.100 0.010 0.000 1.139 274 T CB 0.417 69.301 68.868 0.027 0.000 0.994 274 T HN 0.141 nan 8.240 nan 0.000 0.547 275 P HA 0.129 nan 4.420 nan 0.000 0.265 275 P C -0.148 177.146 177.300 -0.011 0.000 1.193 275 P CA -0.077 63.020 63.100 -0.005 0.000 0.765 275 P CB 0.717 32.425 31.700 0.013 0.000 0.823 276 S N 2.407 118.063 115.700 -0.074 0.000 4.163 276 S HA 0.457 4.941 4.470 0.024 0.000 0.164 276 S C 0.069 174.505 174.600 -0.274 0.000 0.896 276 S CA -0.376 57.723 58.200 -0.168 0.000 1.125 276 S CB 0.625 63.660 63.200 -0.276 0.000 1.698 276 S HN 0.565 nan 8.310 nan 0.000 0.817 277 R N 0.858 121.134 120.500 -0.374 0.000 2.728 277 R HA 0.515 4.869 4.340 0.024 0.000 0.274 277 R C -1.312 174.866 176.300 -0.204 0.000 1.032 277 R CA -0.735 55.201 56.100 -0.273 0.000 0.866 277 R CB -0.204 29.885 30.300 -0.351 0.000 1.263 277 R HN 0.506 nan 8.270 nan 0.000 0.475 278 L N 0.000 121.154 121.223 -0.115 0.000 2.949 278 L HA 0.000 4.355 4.340 0.024 0.000 0.249 278 L CA 0.000 54.793 54.840 -0.079 0.000 0.813 278 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502