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 2zir_1_B DATA FIRST_RESID 21 DATA SEQUENCE EPLYSLRPEH ARERLQDDSV ETVTSIEQAK VEEKIQEVFS SYKFNHLVPR DATA SEQUENCE LVLQREKHFH YLKRGLRQLT DAYECLDASR PWLCYWILHS LELLDEPIPQ DATA SEQUENCE IVATDVCQFL ELCQSPDGGF GGGPGQYPHL APTYAAVNAL CIIGTEEAYN DATA SEQUENCE VINREKLLQY LYSLKQPDGS FLMHVGGEVD VRSAYCAASV ASLTNIITPD DATA SEQUENCE LFEGTAEWIA RCQNWEGGIG GVPGMEAHGG YTFCGLAALV ILKKERSLNL DATA SEQUENCE KSLLQWVTSR QMRFEGGFQG RCNKLVDGCY SFWQAGLLPL LHRALHAQGD DATA SEQUENCE PALSMSHWMF HQQALQEYIL MCCQCPAGGL LDKPGKSRDF YHTCYCLSGL DATA SEQUENCE SIAQHFGSGA MLHDVVMGVP ENVLQPTHPV YNIGPDKVIQ ATTHFLQKPV DATA SEQUENCE PG 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.583 176.600 -0.029 0.000 1.382 21 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 21 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 22 P HA -0.073 nan 4.420 nan 0.000 0.218 22 P C 0.315 177.594 177.300 -0.035 0.000 1.148 22 P CA 0.926 64.008 63.100 -0.030 0.000 0.822 22 P CB 0.255 31.932 31.700 -0.038 0.000 0.784 23 L N -0.256 120.920 121.223 -0.077 0.000 2.265 23 L HA 0.163 4.503 4.340 0.000 0.000 0.288 23 L C 1.905 178.699 176.870 -0.127 0.000 1.058 23 L CA -0.745 54.029 54.840 -0.109 0.000 0.809 23 L CB 0.615 42.560 42.059 -0.190 0.000 1.179 23 L HN -0.154 nan 8.230 nan 0.000 0.429 24 Y N 3.300 123.466 120.300 -0.223 0.000 2.081 24 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 24 Y C 2.505 178.097 175.900 -0.512 0.000 1.163 24 Y CA 2.175 60.117 58.100 -0.264 0.000 1.135 24 Y CB 0.114 38.447 38.460 -0.212 0.000 0.970 24 Y HN 0.720 nan 8.280 nan 0.000 0.498 25 S N -0.603 114.605 115.700 -0.821 0.000 2.607 25 S HA 0.018 4.488 4.470 0.000 0.000 0.224 25 S C 1.427 175.321 174.600 -1.177 0.000 0.969 25 S CA 0.862 58.096 58.200 -1.611 0.000 0.927 25 S CB -0.519 61.621 63.200 -1.766 0.000 0.772 25 S HN 0.518 nan 8.310 nan 0.000 0.533 26 L N -0.288 120.545 121.223 -0.649 0.000 2.638 26 L HA 0.299 4.639 4.340 0.000 0.000 0.232 26 L C 0.850 177.611 176.870 -0.182 0.000 1.099 26 L CA -0.283 54.358 54.840 -0.332 0.000 0.883 26 L CB -0.021 41.903 42.059 -0.224 0.000 1.136 26 L HN 0.114 nan 8.230 nan 0.000 0.492 27 R N 1.767 122.135 120.500 -0.220 0.000 2.679 27 R HA 0.018 4.359 4.340 0.000 0.000 0.268 27 R C -1.194 175.076 176.300 -0.051 0.000 1.044 27 R CA -1.082 54.947 56.100 -0.118 0.000 1.105 27 R CB 0.171 30.390 30.300 -0.134 0.000 0.989 27 R HN -0.103 nan 8.270 nan 0.000 0.447 28 P HA -0.199 nan 4.420 nan 0.000 0.216 28 P C 0.092 177.404 177.300 0.020 0.000 1.150 28 P CA 1.483 64.593 63.100 0.017 0.000 0.843 28 P CB 0.280 31.989 31.700 0.015 0.000 0.787 29 E N -0.893 119.307 120.200 -0.001 0.000 2.160 29 E HA -0.219 4.132 4.350 0.000 0.000 0.195 29 E C 2.110 178.707 176.600 -0.005 0.000 0.991 29 E CA 1.035 57.432 56.400 -0.004 0.000 0.810 29 E CB -1.361 28.332 29.700 -0.012 0.000 0.742 29 E HN 0.434 nan 8.360 nan 0.000 0.466 30 H N 0.505 119.492 119.070 -0.138 0.000 2.426 30 H HA -0.044 4.512 4.556 0.000 0.000 0.298 30 H C 1.862 177.221 175.328 0.052 0.000 1.107 30 H CA 1.521 57.478 56.048 -0.152 0.000 1.298 30 H CB -0.233 29.342 29.762 -0.312 0.000 1.377 30 H HN 0.212 nan 8.280 nan 0.000 0.519 31 A N 0.644 123.512 122.820 0.081 0.000 2.076 31 A HA -0.184 4.136 4.320 0.000 0.000 0.220 31 A C 2.311 179.888 177.584 -0.012 0.000 1.160 31 A CA 1.480 53.567 52.037 0.084 0.000 0.653 31 A CB -0.406 18.639 19.000 0.074 0.000 0.801 31 A HN 0.477 nan 8.150 nan 0.000 0.455 32 R N -0.391 120.088 120.500 -0.036 0.000 2.235 32 R HA -0.037 4.303 4.340 0.000 0.000 0.213 32 R C 0.856 177.114 176.300 -0.070 0.000 1.059 32 R CA 0.821 56.893 56.100 -0.047 0.000 0.997 32 R CB -0.039 30.243 30.300 -0.030 0.000 0.884 32 R HN 0.475 nan 8.270 nan 0.000 0.462 33 E N 0.641 120.778 120.200 -0.106 0.000 2.502 33 E HA -0.003 4.347 4.350 0.000 0.000 0.194 33 E C 0.331 176.887 176.600 -0.072 0.000 1.062 33 E CA 0.226 56.574 56.400 -0.087 0.000 0.867 33 E CB 0.101 29.683 29.700 -0.197 0.000 0.888 33 E HN 0.100 nan 8.360 nan 0.000 0.510 34 R N 0.888 121.274 120.500 -0.190 0.000 2.784 34 R HA 0.037 4.377 4.340 0.000 0.000 0.266 34 R C 0.566 176.740 176.300 -0.210 0.000 1.044 34 R CA -0.492 55.378 56.100 -0.383 0.000 1.151 34 R CB 0.046 30.108 30.300 -0.395 0.000 1.037 34 R HN 0.057 nan 8.270 nan 0.000 0.478 35 L N 2.112 123.209 121.223 -0.211 0.000 2.490 35 L HA -0.037 4.304 4.340 0.000 0.000 0.274 35 L C -0.161 176.651 176.870 -0.095 0.000 1.201 35 L CA 1.000 55.767 54.840 -0.121 0.000 0.869 35 L CB 0.319 42.314 42.059 -0.107 0.000 1.123 35 L HN 0.409 nan 8.230 nan 0.000 0.484 36 Q N 3.422 123.184 119.800 -0.064 0.000 2.394 36 Q HA 0.198 4.538 4.340 0.000 0.000 0.259 36 Q C -0.298 175.680 176.000 -0.037 0.000 1.021 36 Q CA -0.342 55.431 55.803 -0.049 0.000 0.805 36 Q CB 1.002 29.718 28.738 -0.038 0.000 1.226 36 Q HN 0.737 nan 8.270 nan 0.000 0.476 37 D N 1.188 121.566 120.400 -0.037 0.000 2.328 37 D HA -0.085 4.556 4.640 0.000 0.000 0.226 37 D C -0.333 175.956 176.300 -0.019 0.000 1.066 37 D CA -0.072 53.912 54.000 -0.026 0.000 0.861 37 D CB 0.204 40.987 40.800 -0.028 0.000 0.912 37 D HN 0.415 nan 8.370 nan 0.000 0.521 38 D N -0.285 120.103 120.400 -0.019 0.000 2.983 38 D HA -0.242 4.398 4.640 0.000 0.000 0.225 38 D C -0.130 176.162 176.300 -0.013 0.000 1.174 38 D CA 1.171 55.163 54.000 -0.014 0.000 0.831 38 D CB -1.759 39.036 40.800 -0.009 0.000 1.104 38 D HN 0.297 nan 8.370 nan 0.000 0.421 39 S N -2.972 112.718 115.700 -0.016 0.000 3.476 39 S HA -0.219 4.251 4.470 0.000 0.000 0.309 39 S C 0.207 174.801 174.600 -0.011 0.000 1.222 39 S CA 0.861 59.053 58.200 -0.014 0.000 0.922 39 S CB -1.007 62.185 63.200 -0.012 0.000 1.023 39 S HN 0.372 nan 8.310 nan 0.000 0.591 40 V N 1.990 121.898 119.914 -0.010 0.000 2.305 40 V HA 0.278 4.398 4.120 0.000 0.000 0.275 40 V C 0.280 176.370 176.094 -0.007 0.000 1.020 40 V CA -0.539 61.756 62.300 -0.007 0.000 0.811 40 V CB 1.395 33.215 31.823 -0.004 0.000 1.031 40 V HN 0.346 nan 8.190 nan 0.000 0.439 41 E N 3.090 123.285 120.200 -0.008 0.000 2.283 41 E HA 0.650 5.000 4.350 0.000 0.000 0.278 41 E C 0.020 176.618 176.600 -0.003 0.000 1.027 41 E CA -0.299 56.097 56.400 -0.008 0.000 0.843 41 E CB 1.857 31.551 29.700 -0.010 0.000 1.062 41 E HN 0.776 nan 8.360 nan 0.000 0.401 42 T N -2.425 112.128 114.554 -0.002 0.000 2.787 42 T HA 0.181 4.531 4.350 0.000 0.000 0.297 42 T C 0.934 175.637 174.700 0.004 0.000 1.221 42 T CA -0.824 61.278 62.100 0.003 0.000 1.006 42 T CB 0.808 69.681 68.868 0.008 0.000 1.328 42 T HN 0.102 nan 8.240 nan 0.000 0.509 43 V N 1.065 120.984 119.914 0.008 0.000 2.324 43 V HA -0.206 3.914 4.120 0.000 0.000 0.250 43 V C 2.875 178.976 176.094 0.011 0.000 1.060 43 V CA 2.778 65.084 62.300 0.010 0.000 1.042 43 V CB -1.479 30.353 31.823 0.015 0.000 0.650 43 V HN 1.101 nan 8.190 nan 0.000 0.450 44 T N 0.537 115.099 114.554 0.014 0.000 2.674 44 T HA -0.201 4.149 4.350 0.000 0.000 0.265 44 T C 2.144 176.847 174.700 0.006 0.000 1.039 44 T CA 2.092 64.201 62.100 0.016 0.000 1.150 44 T CB -0.442 68.439 68.868 0.021 0.000 0.864 44 T HN 0.752 nan 8.240 nan 0.000 0.427 45 S N 1.743 117.443 115.700 -0.000 0.000 2.356 45 S HA -0.068 4.403 4.470 0.000 0.000 0.223 45 S C 2.120 176.709 174.600 -0.017 0.000 1.032 45 S CA 0.997 59.191 58.200 -0.012 0.000 1.005 45 S CB -0.942 62.250 63.200 -0.014 0.000 0.867 45 S HN 0.465 nan 8.310 nan 0.000 0.449 46 I N 1.737 122.299 120.570 -0.013 0.000 2.151 46 I HA -0.193 3.977 4.170 0.000 0.000 0.243 46 I C 3.000 179.108 176.117 -0.014 0.000 1.080 46 I CA 1.887 63.178 61.300 -0.016 0.000 1.339 46 I CB -0.401 37.593 38.000 -0.010 0.000 1.039 46 I HN 0.285 nan 8.210 nan 0.000 0.409 47 E N 0.314 120.511 120.200 -0.005 0.000 2.150 47 E HA -0.252 4.099 4.350 0.000 0.000 0.193 47 E C 1.971 178.570 176.600 -0.001 0.000 0.985 47 E CA 0.942 57.342 56.400 0.001 0.000 0.814 47 E CB -0.069 29.638 29.700 0.012 0.000 0.752 47 E HN 0.322 nan 8.360 nan 0.000 0.466 48 Q N -0.285 119.512 119.800 -0.005 0.000 2.172 48 Q HA 0.084 4.424 4.340 0.000 0.000 0.200 48 Q C 1.771 177.753 176.000 -0.029 0.000 0.964 48 Q CA 1.552 57.350 55.803 -0.008 0.000 0.855 48 Q CB -0.326 28.405 28.738 -0.011 0.000 0.918 48 Q HN 0.220 nan 8.270 nan 0.000 0.444 49 A N 0.357 123.151 122.820 -0.043 0.000 1.929 49 A HA -0.106 4.214 4.320 0.000 0.000 0.216 49 A C 1.951 179.499 177.584 -0.060 0.000 1.176 49 A CA 1.303 53.298 52.037 -0.070 0.000 0.628 49 A CB -0.309 18.651 19.000 -0.066 0.000 0.816 49 A HN 0.359 nan 8.150 nan 0.000 0.444 50 K N -0.551 119.827 120.400 -0.037 0.000 2.057 50 K HA -0.098 4.223 4.320 0.000 0.000 0.207 50 K C 1.915 178.501 176.600 -0.022 0.000 1.049 50 K CA 1.428 57.697 56.287 -0.030 0.000 0.931 50 K CB -0.415 32.073 32.500 -0.019 0.000 0.714 50 K HN 0.317 nan 8.250 nan 0.000 0.440 51 V N 1.358 121.268 119.914 -0.006 0.000 2.427 51 V HA -0.210 3.910 4.120 0.000 0.000 0.248 51 V C 1.681 177.797 176.094 0.037 0.000 1.051 51 V CA 1.764 64.075 62.300 0.018 0.000 1.048 51 V CB -0.123 31.723 31.823 0.039 0.000 0.666 51 V HN 0.284 nan 8.190 nan 0.000 0.456 52 E N -0.404 119.804 120.200 0.012 0.000 2.106 52 E HA -0.252 4.098 4.350 0.000 0.000 0.192 52 E C 2.140 178.730 176.600 -0.018 0.000 0.984 52 E CA 1.393 57.796 56.400 0.006 0.000 0.806 52 E CB -0.034 29.519 29.700 -0.245 0.000 0.750 52 E HN 0.649 nan 8.360 nan 0.000 0.458 53 E N 1.277 121.439 120.200 -0.063 0.000 2.106 53 E HA -0.169 4.181 4.350 0.000 0.000 0.192 53 E C 1.774 178.357 176.600 -0.029 0.000 0.984 53 E CA 1.190 57.557 56.400 -0.055 0.000 0.806 53 E CB 0.054 29.715 29.700 -0.065 0.000 0.750 53 E HN 0.011 nan 8.360 nan 0.000 0.458 54 K N -0.331 120.053 120.400 -0.027 0.000 2.103 54 K HA -0.035 4.285 4.320 0.000 0.000 0.204 54 K C 1.751 178.311 176.600 -0.068 0.000 1.052 54 K CA 1.019 57.279 56.287 -0.045 0.000 0.945 54 K CB 0.015 32.493 32.500 -0.037 0.000 0.722 54 K HN 0.131 nan 8.250 nan 0.000 0.443 55 I N 1.133 121.679 120.570 -0.040 0.000 2.353 55 I HA -0.176 3.994 4.170 0.000 0.000 0.248 55 I C 2.366 178.293 176.117 -0.317 0.000 1.119 55 I CA 1.158 62.335 61.300 -0.205 0.000 1.417 55 I CB -1.039 36.896 38.000 -0.109 0.000 1.078 55 I HN 0.292 nan 8.210 nan 0.000 0.421 56 Q N 1.679 121.527 119.800 0.080 0.000 2.096 56 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 56 Q C 2.006 178.061 176.000 0.091 0.000 0.982 56 Q CA 1.821 57.775 55.803 0.252 0.000 0.850 56 Q CB -0.183 28.735 28.738 0.302 0.000 0.901 56 Q HN 0.482 nan 8.270 nan 0.000 0.422 57 E N -1.018 119.170 120.200 -0.020 0.000 2.085 57 E HA -0.182 4.168 4.350 0.000 0.000 0.194 57 E C 1.945 178.494 176.600 -0.086 0.000 0.994 57 E CA 1.562 57.913 56.400 -0.082 0.000 0.801 57 E CB -0.060 29.564 29.700 -0.126 0.000 0.743 57 E HN 0.225 nan 8.360 nan 0.000 0.453 58 V N 0.737 120.579 119.914 -0.120 0.000 2.295 58 V HA -0.244 3.876 4.120 0.000 0.000 0.246 58 V C 1.984 178.136 176.094 0.096 0.000 1.049 58 V CA 1.699 63.936 62.300 -0.106 0.000 1.024 58 V CB -0.590 31.126 31.823 -0.180 0.000 0.648 58 V HN 0.288 nan 8.190 nan 0.000 0.447 59 F N 0.398 120.398 119.950 0.083 0.000 2.095 59 F HA -0.189 4.338 4.527 0.000 0.000 0.298 59 F C 2.577 178.488 175.800 0.185 0.000 1.104 59 F CA 1.310 59.398 58.000 0.146 0.000 1.232 59 F CB -0.270 38.775 39.000 0.075 0.000 0.987 59 F HN 0.123 nan 8.300 nan 0.000 0.475 60 S N -0.323 115.553 115.700 0.294 0.000 2.561 60 S HA -0.112 4.358 4.470 0.000 0.000 0.225 60 S C 2.010 176.678 174.600 0.113 0.000 0.977 60 S CA 0.783 59.097 58.200 0.191 0.000 0.926 60 S CB -0.321 62.953 63.200 0.123 0.000 0.769 60 S HN 0.434 nan 8.310 nan 0.000 0.533 61 S N 1.155 116.841 115.700 -0.023 0.000 2.402 61 S HA -0.213 4.257 4.470 0.000 0.000 0.233 61 S C 1.555 176.060 174.600 -0.158 0.000 1.030 61 S CA 1.107 59.213 58.200 -0.157 0.000 1.003 61 S CB -0.810 62.165 63.200 -0.375 0.000 0.813 61 S HN 0.615 nan 8.310 nan 0.000 0.477 62 Y N 1.788 122.140 120.300 0.086 0.000 2.200 62 Y HA 0.123 4.673 4.550 0.000 0.000 0.290 62 Y C 2.748 178.669 175.900 0.035 0.000 1.137 62 Y CA 1.250 59.383 58.100 0.056 0.000 1.163 62 Y CB -0.387 38.102 38.460 0.048 0.000 0.988 62 Y HN 0.219 nan 8.280 nan 0.000 0.518 63 K N -0.130 120.391 120.400 0.201 0.000 2.057 63 K HA -0.193 4.127 4.320 0.000 0.000 0.206 63 K C 2.018 178.592 176.600 -0.042 0.000 1.050 63 K CA 1.309 57.664 56.287 0.113 0.000 0.935 63 K CB -0.430 32.151 32.500 0.137 0.000 0.715 63 K HN 0.214 nan 8.250 nan 0.000 0.439 64 F N 2.316 122.165 119.950 -0.168 0.000 2.095 64 F HA -0.190 4.337 4.527 0.000 0.000 0.298 64 F C 1.564 177.055 175.800 -0.515 0.000 1.104 64 F CA 1.619 59.451 58.000 -0.280 0.000 1.232 64 F CB -0.151 38.757 39.000 -0.153 0.000 0.987 64 F HN 0.121 nan 8.300 nan 0.000 0.475 65 N N -0.411 118.103 118.700 -0.310 0.000 2.398 65 N HA -0.047 4.693 4.740 0.000 0.000 0.188 65 N C -0.564 174.820 175.510 -0.210 0.000 1.122 65 N CA 0.824 53.690 53.050 -0.306 0.000 0.866 65 N CB -0.613 37.831 38.487 -0.072 0.000 0.970 65 N HN 0.502 nan 8.380 nan 0.000 0.462 66 H N -0.681 118.385 119.070 -0.006 0.000 2.819 66 H HA -0.119 4.437 4.556 0.000 0.000 0.323 66 H C -0.804 174.545 175.328 0.036 0.000 1.243 66 H CA 0.246 56.300 56.048 0.010 0.000 1.163 66 H CB -1.992 27.751 29.762 -0.032 0.000 1.493 66 H HN 0.173 nan 8.280 nan 0.000 0.434 67 L N -0.345 120.963 121.223 0.142 0.000 2.371 67 L HA 0.588 4.928 4.340 0.000 0.000 0.262 67 L C 0.107 177.069 176.870 0.153 0.000 1.006 67 L CA -1.487 53.436 54.840 0.138 0.000 0.818 67 L CB 2.159 44.303 42.059 0.143 0.000 1.354 67 L HN -0.048 nan 8.230 nan 0.000 0.415 68 V N 3.053 123.027 119.914 0.099 0.000 2.488 68 V HA 0.201 4.321 4.120 0.000 0.000 0.277 68 V C -1.724 174.379 176.094 0.014 0.000 1.046 68 V CA -1.170 61.158 62.300 0.046 0.000 0.986 68 V CB 0.778 32.611 31.823 0.017 0.000 0.989 68 V HN 0.604 nan 8.190 nan 0.000 0.475 69 P HA 0.277 nan 4.420 nan 0.000 0.271 69 P C -0.845 176.300 177.300 -0.258 0.000 1.216 69 P CA -0.376 62.443 63.100 -0.468 0.000 0.771 69 P CB 0.543 31.630 31.700 -1.021 0.000 0.864 70 R N 2.580 122.978 120.500 -0.171 0.000 2.514 70 R HA 0.522 4.862 4.340 0.000 0.000 0.296 70 R C -0.948 175.325 176.300 -0.046 0.000 1.012 70 R CA -0.923 55.130 56.100 -0.079 0.000 0.897 70 R CB 0.909 31.198 30.300 -0.018 0.000 1.184 70 R HN 0.274 nan 8.270 nan 0.000 0.440 71 L N 3.984 125.177 121.223 -0.049 0.000 2.268 71 L HA 0.439 4.779 4.340 0.000 0.000 0.289 71 L C -0.618 176.257 176.870 0.009 0.000 1.064 71 L CA -1.059 53.775 54.840 -0.010 0.000 0.824 71 L CB 1.357 43.405 42.059 -0.018 0.000 1.202 71 L HN 0.427 nan 8.230 nan 0.000 0.433 72 V N 4.601 124.530 119.914 0.026 0.000 2.444 72 V HA 0.247 4.367 4.120 0.000 0.000 0.294 72 V C -0.064 176.052 176.094 0.037 0.000 1.022 72 V CA -0.647 61.667 62.300 0.023 0.000 0.850 72 V CB 2.315 34.147 31.823 0.015 0.000 0.992 72 V HN 0.481 nan 8.190 nan 0.000 0.426 73 L N 5.488 126.739 121.223 0.047 0.000 2.385 73 L HA 0.334 4.675 4.340 0.000 0.000 0.281 73 L C 0.869 177.771 176.870 0.053 0.000 1.106 73 L CA 0.422 55.317 54.840 0.091 0.000 0.856 73 L CB 0.711 42.828 42.059 0.097 0.000 1.186 73 L HN 0.614 nan 8.230 nan 0.000 0.453 74 Q N 5.479 125.269 119.800 -0.017 0.000 3.034 74 Q HA -0.008 4.332 4.340 0.000 0.000 0.249 74 Q C 1.130 176.950 176.000 -0.301 0.000 1.282 74 Q CA 0.276 55.945 55.803 -0.223 0.000 0.918 74 Q CB -0.485 28.026 28.738 -0.379 0.000 1.772 74 Q HN 0.709 nan 8.270 nan 0.000 0.498 75 R N 0.348 120.831 120.500 -0.028 0.000 2.119 75 R HA -0.230 4.111 4.340 0.000 0.000 0.246 75 R C 1.362 177.706 176.300 0.075 0.000 1.146 75 R CA 1.632 57.777 56.100 0.075 0.000 0.962 75 R CB 0.012 30.341 30.300 0.049 0.000 0.863 75 R HN 0.330 nan 8.270 nan 0.000 0.442 76 E N 0.781 120.990 120.200 0.016 0.000 2.031 76 E HA -0.131 4.219 4.350 0.000 0.000 0.193 76 E C 1.899 178.575 176.600 0.127 0.000 0.994 76 E CA 1.036 57.483 56.400 0.079 0.000 0.800 76 E CB -0.063 29.649 29.700 0.020 0.000 0.752 76 E HN 0.084 nan 8.360 nan 0.000 0.447 77 K N 0.177 120.557 120.400 -0.034 0.000 2.057 77 K HA -0.118 4.202 4.320 0.000 0.000 0.207 77 K C 2.044 178.700 176.600 0.093 0.000 1.049 77 K CA 1.310 57.577 56.287 -0.033 0.000 0.931 77 K CB -0.489 31.896 32.500 -0.193 0.000 0.714 77 K HN 0.361 nan 8.250 nan 0.000 0.440 78 H N -0.651 118.523 119.070 0.173 0.000 2.389 78 H HA -0.094 4.462 4.556 0.000 0.000 0.299 78 H C 1.998 177.493 175.328 0.280 0.000 1.081 78 H CA 0.901 57.075 56.048 0.211 0.000 1.345 78 H CB -0.650 29.203 29.762 0.150 0.000 1.393 78 H HN 0.141 nan 8.280 nan 0.000 0.520 79 F N 1.714 121.803 119.950 0.232 0.000 2.095 79 F HA -0.236 4.291 4.527 0.000 0.000 0.298 79 F C 2.833 178.737 175.800 0.174 0.000 1.104 79 F CA 1.982 60.079 58.000 0.163 0.000 1.232 79 F CB -0.583 38.482 39.000 0.107 0.000 0.987 79 F HN 0.171 nan 8.300 nan 0.000 0.475 80 H N -1.180 117.911 119.070 0.034 0.000 2.290 80 H HA -0.269 4.287 4.556 0.000 0.000 0.298 80 H C 2.193 177.518 175.328 -0.005 0.000 1.087 80 H CA 2.524 58.535 56.048 -0.063 0.000 1.291 80 H CB -1.060 28.744 29.762 0.070 0.000 1.369 80 H HN 0.399 nan 8.280 nan 0.000 0.492 81 Y N 0.715 121.003 120.300 -0.020 0.000 2.114 81 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 81 Y C 2.264 178.211 175.900 0.078 0.000 1.165 81 Y CA 2.133 60.240 58.100 0.011 0.000 1.148 81 Y CB -0.691 37.826 38.460 0.095 0.000 0.972 81 Y HN 0.271 nan 8.280 nan 0.000 0.504 82 L N 0.032 121.263 121.223 0.013 0.000 2.005 82 L HA -0.220 4.120 4.340 0.000 0.000 0.207 82 L C 2.615 179.294 176.870 -0.319 0.000 1.072 82 L CA 1.967 56.742 54.840 -0.109 0.000 0.744 82 L CB -0.750 41.299 42.059 -0.017 0.000 0.895 82 L HN 0.079 nan 8.230 nan 0.000 0.433 83 K N 0.246 120.363 120.400 -0.473 0.000 2.113 83 K HA -0.255 4.065 4.320 0.000 0.000 0.208 83 K C 2.376 178.743 176.600 -0.388 0.000 1.047 83 K CA 1.597 57.576 56.287 -0.513 0.000 0.928 83 K CB -0.026 31.996 32.500 -0.796 0.000 0.716 83 K HN 0.117 nan 8.250 nan 0.000 0.446 84 R N -0.589 119.667 120.500 -0.407 0.000 2.062 84 R HA -0.056 4.285 4.340 0.000 0.000 0.229 84 R C 2.349 178.460 176.300 -0.315 0.000 1.128 84 R CA 1.420 57.318 56.100 -0.337 0.000 0.960 84 R CB -0.462 29.611 30.300 -0.378 0.000 0.855 84 R HN 0.367 nan 8.270 nan 0.000 0.432 85 G N 1.309 109.891 108.800 -0.365 0.000 2.442 85 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 85 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 85 G C 1.272 175.820 174.900 -0.586 0.000 1.141 85 G CA 0.586 45.351 45.100 -0.559 0.000 0.763 85 G HN 0.297 nan 8.290 nan 0.000 0.554 86 L N -0.186 120.747 121.223 -0.484 0.000 2.261 86 L HA 0.115 4.455 4.340 0.000 0.000 0.216 86 L C 2.495 179.169 176.870 -0.326 0.000 1.114 86 L CA 1.769 56.378 54.840 -0.386 0.000 0.777 86 L CB -0.204 41.678 42.059 -0.294 0.000 0.910 86 L HN 0.175 nan 8.230 nan 0.000 0.440 87 R N -1.491 118.830 120.500 -0.298 0.000 2.164 87 R HA 0.274 4.614 4.340 0.000 0.000 0.198 87 R C 0.308 176.464 176.300 -0.239 0.000 1.028 87 R CA 0.386 56.340 56.100 -0.244 0.000 1.083 87 R CB 0.311 30.497 30.300 -0.189 0.000 1.026 87 R HN 0.447 nan 8.270 nan 0.000 0.514 88 Q N -0.258 119.398 119.800 -0.240 0.000 2.377 88 Q HA 0.501 4.841 4.340 0.000 0.000 0.279 88 Q C -1.833 174.038 176.000 -0.216 0.000 1.049 88 Q CA -0.702 54.983 55.803 -0.198 0.000 0.825 88 Q CB 1.873 30.533 28.738 -0.131 0.000 1.401 88 Q HN 0.063 nan 8.270 nan 0.000 0.404 89 L N 1.290 122.402 121.223 -0.185 0.000 2.409 89 L HA 0.586 4.926 4.340 0.000 0.000 0.262 89 L C 0.228 177.107 176.870 0.015 0.000 0.992 89 L CA -0.922 53.803 54.840 -0.192 0.000 0.817 89 L CB 2.228 44.028 42.059 -0.432 0.000 1.350 89 L HN 0.795 nan 8.230 nan 0.000 0.411 90 T N -3.597 111.051 114.554 0.157 0.000 2.754 90 T HA 0.085 4.436 4.350 0.000 0.000 0.286 90 T C 0.708 175.542 174.700 0.222 0.000 0.997 90 T CA -0.148 62.059 62.100 0.179 0.000 0.982 90 T CB 0.629 69.610 68.868 0.188 0.000 1.027 90 T HN 0.744 nan 8.240 nan 0.000 0.529 91 D N -0.395 120.089 120.400 0.141 0.000 2.403 91 D HA 0.048 4.688 4.640 0.000 0.000 0.227 91 D C 1.758 178.125 176.300 0.111 0.000 0.995 91 D CA 0.741 54.810 54.000 0.115 0.000 0.928 91 D CB -0.575 40.267 40.800 0.071 0.000 0.887 91 D HN 0.653 nan 8.370 nan 0.000 0.529 92 A N -0.436 122.464 122.820 0.133 0.000 2.119 92 A HA -0.041 4.280 4.320 0.000 0.000 0.217 92 A C 1.000 178.517 177.584 -0.111 0.000 1.153 92 A CA 0.361 52.400 52.037 0.004 0.000 0.692 92 A CB -0.712 18.268 19.000 -0.034 0.000 0.799 92 A HN 0.331 nan 8.150 nan 0.000 0.458 93 Y N 0.406 120.761 120.300 0.092 0.000 2.470 93 Y HA 0.138 4.688 4.550 0.000 0.000 0.284 93 Y C 1.766 177.720 175.900 0.090 0.000 1.188 93 Y CA 0.008 58.176 58.100 0.113 0.000 1.269 93 Y CB -0.169 38.370 38.460 0.131 0.000 1.094 93 Y HN 0.442 nan 8.280 nan 0.000 0.518 94 E N -0.327 119.958 120.200 0.143 0.000 2.160 94 E HA -0.237 4.113 4.350 0.000 0.000 0.195 94 E C 1.994 178.648 176.600 0.089 0.000 0.991 94 E CA 1.548 58.010 56.400 0.104 0.000 0.810 94 E CB -0.254 29.487 29.700 0.068 0.000 0.742 94 E HN 0.648 nan 8.360 nan 0.000 0.466 95 C N -0.533 118.809 119.300 0.071 0.000 2.491 95 C HA 0.122 4.583 4.460 0.000 0.000 0.277 95 C C 1.723 176.774 174.990 0.101 0.000 1.455 95 C CA -0.207 58.848 59.018 0.062 0.000 1.758 95 C CB -0.976 26.780 27.740 0.027 0.000 1.745 95 C HN 0.228 nan 8.230 nan 0.000 0.558 96 L N 0.681 121.999 121.223 0.157 0.000 3.014 96 L HA 0.227 4.567 4.340 0.000 0.000 0.263 96 L C 1.585 178.564 176.870 0.182 0.000 1.207 96 L CA 0.214 55.181 54.840 0.212 0.000 1.017 96 L CB -0.285 41.982 42.059 0.346 0.000 1.360 96 L HN 0.177 nan 8.230 nan 0.000 0.560 97 D N 1.370 121.852 120.400 0.136 0.000 2.309 97 D HA -0.125 4.515 4.640 0.000 0.000 0.212 97 D C 1.639 177.995 176.300 0.094 0.000 0.968 97 D CA 1.047 55.113 54.000 0.110 0.000 0.882 97 D CB 0.486 41.334 40.800 0.081 0.000 0.918 97 D HN 0.284 nan 8.370 nan 0.000 0.503 98 A N -0.993 121.878 122.820 0.086 0.000 2.535 98 A HA 0.402 4.723 4.320 0.000 0.000 0.273 98 A C 0.903 178.538 177.584 0.084 0.000 1.267 98 A CA -0.300 51.770 52.037 0.054 0.000 0.940 98 A CB 0.468 19.477 19.000 0.014 0.000 1.101 98 A HN 0.041 nan 8.150 nan 0.000 0.521 99 S N -0.757 115.031 115.700 0.145 0.000 2.977 99 S HA 0.176 4.647 4.470 0.000 0.000 0.250 99 S C 1.180 175.882 174.600 0.171 0.000 1.005 99 S CA -0.457 57.880 58.200 0.229 0.000 1.081 99 S CB 0.026 63.410 63.200 0.308 0.000 1.018 99 S HN 0.594 nan 8.310 nan 0.000 0.539 100 R N 1.759 122.346 120.500 0.145 0.000 2.115 100 R HA -0.024 4.316 4.340 0.000 0.000 0.230 100 R C -1.134 175.238 176.300 0.120 0.000 1.111 100 R CA 1.236 57.435 56.100 0.164 0.000 0.976 100 R CB -1.106 29.385 30.300 0.319 0.000 0.870 100 R HN 0.285 nan 8.270 nan 0.000 0.445 101 P HA -0.150 nan 4.420 nan 0.000 0.220 101 P C 0.388 177.564 177.300 -0.208 0.000 1.148 101 P CA 1.019 64.041 63.100 -0.129 0.000 0.803 101 P CB -0.048 31.473 31.700 -0.299 0.000 0.782 102 W N -0.612 120.493 121.300 -0.324 0.000 2.358 102 W HA -0.119 4.541 4.660 0.000 0.000 0.303 102 W C 2.087 178.031 176.519 -0.958 0.000 1.208 102 W CA 0.404 57.304 57.345 -0.742 0.000 1.274 102 W CB -0.783 28.095 29.460 -0.970 0.000 1.138 102 W HN -0.128 nan 8.180 nan 0.000 0.515 103 L N -0.989 120.065 121.223 -0.282 0.000 2.046 103 L HA -0.285 4.055 4.340 0.000 0.000 0.208 103 L C 2.398 179.201 176.870 -0.112 0.000 1.077 103 L CA 1.113 55.903 54.840 -0.083 0.000 0.747 103 L CB -1.013 41.018 42.059 -0.048 0.000 0.896 103 L HN 0.087 nan 8.230 nan 0.000 0.432 104 C N -1.313 117.924 119.300 -0.104 0.000 2.413 104 C HA -0.238 4.223 4.460 0.000 0.000 0.276 104 C C 2.743 177.699 174.990 -0.057 0.000 1.236 104 C CA 0.737 59.702 59.018 -0.088 0.000 1.735 104 C CB -0.836 26.882 27.740 -0.036 0.000 2.031 104 C HN 0.565 nan 8.230 nan 0.000 0.474 105 Y N 0.530 120.731 120.300 -0.164 0.000 2.163 105 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 105 Y C 2.320 178.266 175.900 0.076 0.000 1.136 105 Y CA 1.424 59.459 58.100 -0.109 0.000 1.147 105 Y CB -0.681 37.665 38.460 -0.189 0.000 0.987 105 Y HN 0.368 nan 8.280 nan 0.000 0.509 106 W N 0.661 121.862 121.300 -0.165 0.000 2.338 106 W HA -0.221 4.439 4.660 0.000 0.000 0.304 106 W C 2.420 178.784 176.519 -0.260 0.000 1.212 106 W CA 1.451 58.621 57.345 -0.291 0.000 1.264 106 W CB -1.244 28.238 29.460 0.036 0.000 1.142 106 W HN 0.208 nan 8.180 nan 0.000 0.512 107 I N -0.318 120.266 120.570 0.022 0.000 2.193 107 I HA -0.289 3.881 4.170 0.000 0.000 0.240 107 I C 2.454 178.513 176.117 -0.097 0.000 1.084 107 I CA 1.077 62.325 61.300 -0.088 0.000 1.365 107 I CB -0.931 36.910 38.000 -0.265 0.000 1.064 107 I HN -0.190 nan 8.210 nan 0.000 0.410 108 L N 0.048 121.208 121.223 -0.105 0.000 2.079 108 L HA -0.274 4.067 4.340 0.000 0.000 0.210 108 L C 2.732 179.567 176.870 -0.059 0.000 1.081 108 L CA 1.467 56.263 54.840 -0.073 0.000 0.752 108 L CB -0.800 41.227 42.059 -0.054 0.000 0.896 108 L HN 0.361 nan 8.230 nan 0.000 0.433 109 H N -0.592 118.324 119.070 -0.256 0.000 2.395 109 H HA -0.077 4.479 4.556 0.000 0.000 0.299 109 H C 2.392 177.606 175.328 -0.189 0.000 1.070 109 H CA 1.544 57.428 56.048 -0.273 0.000 1.356 109 H CB 0.146 29.562 29.762 -0.576 0.000 1.401 109 H HN 0.109 nan 8.280 nan 0.000 0.524 110 S N 0.098 115.664 115.700 -0.224 0.000 2.348 110 S HA -0.118 4.352 4.470 0.000 0.000 0.221 110 S C 2.305 176.837 174.600 -0.113 0.000 1.033 110 S CA 1.343 59.425 58.200 -0.196 0.000 1.010 110 S CB -0.354 62.804 63.200 -0.070 0.000 0.891 110 S HN 0.368 nan 8.310 nan 0.000 0.442 111 L N 1.317 122.514 121.223 -0.043 0.000 2.079 111 L HA -0.157 4.183 4.340 0.000 0.000 0.210 111 L C 2.722 179.588 176.870 -0.006 0.000 1.081 111 L CA 1.494 56.356 54.840 0.036 0.000 0.752 111 L CB -0.565 41.527 42.059 0.055 0.000 0.896 111 L HN 0.436 nan 8.230 nan 0.000 0.433 112 E N 0.840 121.002 120.200 -0.063 0.000 2.051 112 E HA -0.227 4.123 4.350 0.000 0.000 0.192 112 E C 2.350 178.894 176.600 -0.094 0.000 0.991 112 E CA 1.132 57.496 56.400 -0.060 0.000 0.799 112 E CB -0.057 29.619 29.700 -0.041 0.000 0.748 112 E HN 0.472 nan 8.360 nan 0.000 0.449 113 L N 0.527 121.628 121.223 -0.202 0.000 2.141 113 L HA -0.134 4.207 4.340 0.000 0.000 0.209 113 L C 2.333 179.166 176.870 -0.062 0.000 1.094 113 L CA 0.673 55.410 54.840 -0.171 0.000 0.763 113 L CB -0.120 41.761 42.059 -0.297 0.000 0.908 113 L HN 0.236 nan 8.230 nan 0.000 0.437 114 L N -0.668 120.533 121.223 -0.037 0.000 2.599 114 L HA -0.020 4.320 4.340 0.000 0.000 0.230 114 L C 0.263 177.134 176.870 0.002 0.000 1.141 114 L CA -0.008 54.840 54.840 0.013 0.000 0.877 114 L CB -0.358 41.744 42.059 0.071 0.000 1.009 114 L HN 0.248 nan 8.230 nan 0.000 0.447 115 D N 1.251 121.646 120.400 -0.008 0.000 2.705 115 D HA -0.177 4.463 4.640 0.000 0.000 0.240 115 D C -0.231 176.055 176.300 -0.023 0.000 1.137 115 D CA 0.565 54.557 54.000 -0.013 0.000 0.677 115 D CB -0.322 40.470 40.800 -0.012 0.000 1.049 115 D HN 0.221 nan 8.370 nan 0.000 0.427 116 E N 1.146 121.347 120.200 0.002 0.000 2.145 116 E HA 0.386 4.736 4.350 0.000 0.000 0.270 116 E C -2.007 174.616 176.600 0.040 0.000 0.906 116 E CA -1.660 54.746 56.400 0.010 0.000 0.761 116 E CB 1.493 31.267 29.700 0.123 0.000 1.116 116 E HN 0.258 nan 8.360 nan 0.000 0.408 117 P HA 0.223 nan 4.420 nan 0.000 0.272 117 P C -0.344 176.980 177.300 0.040 0.000 1.223 117 P CA -0.439 62.673 63.100 0.019 0.000 0.784 117 P CB 0.827 32.529 31.700 0.004 0.000 0.923 118 I N 4.223 124.802 120.570 0.015 0.000 2.307 118 I HA 0.281 4.451 4.170 0.000 0.000 0.289 118 I C -1.964 174.149 176.117 -0.006 0.000 1.021 118 I CA -2.393 58.909 61.300 0.005 0.000 1.224 118 I CB 0.171 38.161 38.000 -0.017 0.000 1.376 118 I HN 0.194 nan 8.210 nan 0.000 0.470 119 P HA -0.002 nan 4.420 nan 0.000 0.263 119 P C 0.538 177.825 177.300 -0.022 0.000 1.175 119 P CA 0.043 63.139 63.100 -0.007 0.000 0.761 119 P CB 0.472 32.170 31.700 -0.004 0.000 0.794 120 Q N 1.591 121.377 119.800 -0.023 0.000 2.181 120 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 120 Q C 1.672 177.653 176.000 -0.032 0.000 0.980 120 Q CA 1.090 56.874 55.803 -0.031 0.000 0.862 120 Q CB -0.373 28.347 28.738 -0.029 0.000 0.905 120 Q HN 0.464 nan 8.270 nan 0.000 0.429 121 I N -0.318 120.237 120.570 -0.026 0.000 2.439 121 I HA -0.171 3.999 4.170 0.000 0.000 0.251 121 I C 1.832 177.929 176.117 -0.033 0.000 1.139 121 I CA 0.895 62.179 61.300 -0.027 0.000 1.438 121 I CB 0.071 38.057 38.000 -0.023 0.000 1.085 121 I HN -0.098 nan 8.210 nan 0.000 0.427 122 V N 1.048 120.940 119.914 -0.037 0.000 2.379 122 V HA -0.173 3.947 4.120 0.000 0.000 0.245 122 V C 2.746 178.811 176.094 -0.048 0.000 1.044 122 V CA 1.539 63.809 62.300 -0.049 0.000 1.036 122 V CB -1.451 30.340 31.823 -0.054 0.000 0.664 122 V HN 0.521 nan 8.190 nan 0.000 0.453 123 A N -0.292 122.500 122.820 -0.046 0.000 1.883 123 A HA -0.291 4.030 4.320 0.000 0.000 0.217 123 A C 2.490 180.047 177.584 -0.046 0.000 1.186 123 A CA 2.717 54.722 52.037 -0.053 0.000 0.624 123 A CB -1.133 17.829 19.000 -0.062 0.000 0.822 123 A HN 0.459 nan 8.150 nan 0.000 0.444 124 T N -0.847 113.683 114.554 -0.040 0.000 2.788 124 T HA -0.156 4.195 4.350 0.000 0.000 0.268 124 T C 1.572 176.265 174.700 -0.012 0.000 1.044 124 T CA 1.866 63.949 62.100 -0.029 0.000 1.139 124 T CB -0.587 68.266 68.868 -0.026 0.000 0.867 124 T HN 0.459 nan 8.240 nan 0.000 0.454 125 D N 0.424 120.815 120.400 -0.015 0.000 2.117 125 D HA -0.053 4.587 4.640 0.000 0.000 0.198 125 D C 2.284 178.602 176.300 0.031 0.000 0.982 125 D CA 0.973 54.972 54.000 -0.002 0.000 0.828 125 D CB -0.397 40.384 40.800 -0.031 0.000 0.967 125 D HN 0.315 nan 8.370 nan 0.000 0.464 126 V N 1.021 120.940 119.914 0.008 0.000 2.287 126 V HA -0.284 3.836 4.120 0.000 0.000 0.248 126 V C 2.786 178.919 176.094 0.065 0.000 1.053 126 V CA 1.331 63.657 62.300 0.042 0.000 1.027 126 V CB -0.629 31.186 31.823 -0.015 0.000 0.646 126 V HN 0.282 nan 8.190 nan 0.000 0.447 127 C N -0.555 118.753 119.300 0.014 0.000 2.413 127 C HA -0.226 4.235 4.460 0.000 0.000 0.276 127 C C 2.861 177.869 174.990 0.031 0.000 1.236 127 C CA 1.229 60.250 59.018 0.005 0.000 1.735 127 C CB -1.146 26.583 27.740 -0.017 0.000 2.031 127 C HN 0.606 nan 8.230 nan 0.000 0.474 128 Q N -0.859 118.968 119.800 0.046 0.000 2.119 128 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 128 Q C 2.002 178.052 176.000 0.084 0.000 0.972 128 Q CA 1.449 57.284 55.803 0.053 0.000 0.847 128 Q CB -0.301 28.467 28.738 0.050 0.000 0.903 128 Q HN 0.774 nan 8.270 nan 0.000 0.433 129 F N 1.007 120.943 119.950 -0.023 0.000 2.146 129 F HA -0.117 4.410 4.527 0.000 0.000 0.298 129 F C 1.586 177.386 175.800 -0.001 0.000 1.096 129 F CA 1.142 59.128 58.000 -0.023 0.000 1.275 129 F CB -0.103 38.868 39.000 -0.048 0.000 1.008 129 F HN -0.050 nan 8.300 nan 0.000 0.480 130 L N -0.103 121.006 121.223 -0.190 0.000 2.275 130 L HA -0.141 4.199 4.340 0.000 0.000 0.215 130 L C 2.291 179.160 176.870 -0.003 0.000 1.119 130 L CA 1.142 55.850 54.840 -0.220 0.000 0.790 130 L CB -0.753 41.209 42.059 -0.163 0.000 0.919 130 L HN 0.201 nan 8.230 nan 0.000 0.443 131 E N 0.422 120.617 120.200 -0.008 0.000 2.072 131 E HA -0.182 4.168 4.350 0.000 0.000 0.191 131 E C 2.340 178.900 176.600 -0.067 0.000 0.985 131 E CA 0.978 57.383 56.400 0.008 0.000 0.801 131 E CB -0.036 29.667 29.700 0.005 0.000 0.750 131 E HN 0.483 nan 8.360 nan 0.000 0.452 132 L N 0.125 121.277 121.223 -0.118 0.000 2.141 132 L HA -0.177 4.163 4.340 0.000 0.000 0.209 132 L C 2.439 179.202 176.870 -0.179 0.000 1.094 132 L CA 0.516 55.278 54.840 -0.130 0.000 0.763 132 L CB -0.219 41.775 42.059 -0.109 0.000 0.908 132 L HN 0.289 nan 8.230 nan 0.000 0.437 133 C N -0.882 118.261 119.300 -0.263 0.000 2.448 133 C HA -0.079 4.381 4.460 0.000 0.000 0.280 133 C C 1.617 176.555 174.990 -0.087 0.000 1.398 133 C CA -0.286 58.612 59.018 -0.200 0.000 1.774 133 C CB -0.778 26.794 27.740 -0.280 0.000 1.888 133 C HN 0.413 nan 8.230 nan 0.000 0.519 134 Q N 1.372 121.087 119.800 -0.142 0.000 2.337 134 Q HA 0.158 4.498 4.340 0.000 0.000 0.270 134 Q C 0.198 175.993 176.000 -0.341 0.000 1.002 134 Q CA 0.178 55.680 55.803 -0.501 0.000 0.888 134 Q CB 0.612 28.976 28.738 -0.623 0.000 1.222 134 Q HN 0.469 nan 8.270 nan 0.000 0.400 135 S N 3.361 118.828 115.700 -0.387 0.000 2.585 135 S HA 0.347 4.817 4.470 0.000 0.000 0.277 135 S C -1.940 172.524 174.600 -0.227 0.000 1.241 135 S CA -1.596 56.453 58.200 -0.251 0.000 1.041 135 S CB 0.919 63.965 63.200 -0.257 0.000 0.987 135 S HN 0.569 nan 8.310 nan 0.000 0.512 136 P HA 0.024 nan 4.420 nan 0.000 0.225 136 P C 0.131 177.365 177.300 -0.110 0.000 1.148 136 P CA 0.768 63.801 63.100 -0.112 0.000 0.779 136 P CB 0.096 31.753 31.700 -0.071 0.000 0.780 137 D N -1.116 119.206 120.400 -0.130 0.000 2.323 137 D HA 0.205 4.845 4.640 0.000 0.000 0.209 137 D C 1.208 177.440 176.300 -0.113 0.000 0.973 137 D CA 0.974 54.917 54.000 -0.095 0.000 0.874 137 D CB -0.067 40.686 40.800 -0.079 0.000 0.930 137 D HN 0.111 nan 8.370 nan 0.000 0.521 138 G N -0.922 107.735 108.800 -0.238 0.000 2.539 138 G HA2 0.452 4.412 3.960 0.000 0.000 0.686 138 G HA3 0.452 4.412 3.960 0.000 0.000 0.686 138 G C 0.184 174.751 174.900 -0.556 0.000 1.258 138 G CA -0.438 44.501 45.100 -0.267 0.000 0.846 138 G HN 0.726 nan 8.290 nan 0.000 0.647 139 G N -1.018 107.480 108.800 -0.503 0.000 2.795 139 G HA2 0.357 4.317 3.960 0.000 0.000 0.664 139 G HA3 0.357 4.317 3.960 0.000 0.000 0.664 139 G C -0.474 174.043 174.900 -0.639 0.000 1.381 139 G CA 0.135 44.931 45.100 -0.507 0.000 0.853 139 G HN 1.752 nan 8.290 nan 0.000 0.545 140 F N 0.300 120.108 119.950 -0.236 0.000 2.538 140 F HA 0.719 5.246 4.527 0.000 0.000 0.325 140 F C 1.109 176.822 175.800 -0.145 0.000 1.066 140 F CA 0.186 58.070 58.000 -0.194 0.000 0.946 140 F CB 2.113 40.998 39.000 -0.192 0.000 1.199 140 F HN 0.808 nan 8.300 nan 0.000 0.473 141 G N -0.190 108.635 108.800 0.043 0.000 2.521 141 G HA2 0.441 4.401 3.960 0.000 0.000 0.323 141 G HA3 0.441 4.401 3.960 0.000 0.000 0.323 141 G C 0.771 175.673 174.900 0.003 0.000 1.211 141 G CA -0.480 44.636 45.100 0.027 0.000 0.979 141 G HN 0.917 nan 8.290 nan 0.000 0.490 142 G N -1.634 107.164 108.800 -0.004 0.000 2.776 142 G HA2 0.451 4.411 3.960 0.000 0.000 0.209 142 G HA3 0.451 4.411 3.960 0.000 0.000 0.209 142 G C 0.675 175.591 174.900 0.026 0.000 1.145 142 G CA 0.933 46.034 45.100 0.001 0.000 0.791 142 G HN 1.244 nan 8.290 nan 0.000 0.530 143 G N -1.358 107.435 108.800 -0.011 0.000 2.451 143 G HA2 0.469 4.429 3.960 0.000 0.000 0.292 143 G HA3 0.469 4.429 3.960 0.000 0.000 0.292 143 G C -3.427 171.435 174.900 -0.062 0.000 1.427 143 G CA -0.980 44.123 45.100 0.005 0.000 0.792 143 G HN -0.107 nan 8.290 nan 0.000 0.498 144 P HA 0.303 nan 4.420 nan 0.000 0.263 144 P C 1.042 178.321 177.300 -0.036 0.000 1.195 144 P CA 2.018 65.083 63.100 -0.059 0.000 0.762 144 P CB 0.901 32.603 31.700 0.003 0.000 0.799 145 G N 2.007 110.781 108.800 -0.043 0.000 2.184 145 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 145 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 145 G C 0.155 175.029 174.900 -0.043 0.000 0.975 145 G CA -0.218 44.866 45.100 -0.028 0.000 0.642 145 G HN 0.557 nan 8.290 nan 0.000 0.536 146 Q N -0.451 119.316 119.800 -0.053 0.000 2.299 146 Q HA 0.511 4.851 4.340 0.000 0.000 0.246 146 Q C 0.215 176.235 176.000 0.034 0.000 0.935 146 Q CA -0.670 55.079 55.803 -0.089 0.000 0.887 146 Q CB 0.765 29.463 28.738 -0.067 0.000 1.223 146 Q HN 0.508 nan 8.270 nan 0.000 0.439 147 Y N 2.302 122.596 120.300 -0.010 0.000 2.652 147 Y HA 0.008 4.558 4.550 0.000 0.000 0.344 147 Y C -1.557 174.334 175.900 -0.014 0.000 1.254 147 Y CA -1.815 56.282 58.100 -0.004 0.000 1.480 147 Y CB 0.036 38.526 38.460 0.050 0.000 1.345 147 Y HN 0.420 nan 8.280 nan 0.000 0.617 148 P HA -0.029 nan 4.420 nan 0.000 0.271 148 P C -1.029 176.384 177.300 0.188 0.000 1.216 148 P CA 0.571 63.610 63.100 -0.101 0.000 0.776 148 P CB 1.037 32.325 31.700 -0.686 0.000 0.881 149 H N 2.639 121.786 119.070 0.128 0.000 2.865 149 H HA 0.208 4.764 4.556 0.000 0.000 0.362 149 H C 0.815 176.297 175.328 0.257 0.000 1.114 149 H CA -0.604 55.598 56.048 0.257 0.000 1.208 149 H CB 1.693 31.528 29.762 0.122 0.000 1.727 149 H HN 0.228 nan 8.280 nan 0.000 0.534 150 L N 2.808 124.212 121.223 0.300 0.000 2.131 150 L HA -0.165 4.175 4.340 0.000 0.000 0.210 150 L C 2.449 179.493 176.870 0.291 0.000 1.092 150 L CA 1.501 56.502 54.840 0.269 0.000 0.759 150 L CB -0.397 41.727 42.059 0.109 0.000 0.903 150 L HN 0.660 nan 8.230 nan 0.000 0.435 151 A N 0.798 123.924 122.820 0.511 0.000 1.855 151 A HA -0.085 4.235 4.320 0.000 0.000 0.215 151 A C -0.091 177.388 177.584 -0.174 0.000 1.191 151 A CA 1.463 53.711 52.037 0.351 0.000 0.613 151 A CB -1.780 17.616 19.000 0.660 0.000 0.829 151 A HN 0.287 nan 8.150 nan 0.000 0.442 152 P HA -0.084 nan 4.420 nan 0.000 0.223 152 P C 1.209 178.325 177.300 -0.307 0.000 1.151 152 P CA 1.546 64.392 63.100 -0.423 0.000 0.787 152 P CB -0.333 31.262 31.700 -0.174 0.000 0.788 153 T N -0.696 113.832 114.554 -0.043 0.000 2.746 153 T HA -0.188 4.163 4.350 0.000 0.000 0.267 153 T C 1.708 176.329 174.700 -0.132 0.000 1.039 153 T CA 1.236 63.372 62.100 0.059 0.000 1.142 153 T CB -1.060 67.939 68.868 0.219 0.000 0.866 153 T HN 0.111 nan 8.240 nan 0.000 0.444 154 Y N 2.113 122.243 120.300 -0.284 0.000 2.200 154 Y HA 0.040 4.590 4.550 0.000 0.000 0.290 154 Y C 2.453 178.019 175.900 -0.557 0.000 1.137 154 Y CA 0.834 58.722 58.100 -0.353 0.000 1.163 154 Y CB -0.699 37.592 38.460 -0.281 0.000 0.988 154 Y HN 0.158 nan 8.280 nan 0.000 0.518 155 A N 0.893 123.189 122.820 -0.872 0.000 1.873 155 A HA -0.077 4.243 4.320 0.000 0.000 0.215 155 A C 2.453 179.606 177.584 -0.718 0.000 1.186 155 A CA 1.939 53.347 52.037 -1.048 0.000 0.616 155 A CB -1.551 16.688 19.000 -1.268 0.000 0.823 155 A HN 0.639 nan 8.150 nan 0.000 0.442 156 A N -0.516 121.878 122.820 -0.710 0.000 1.858 156 A HA -0.031 4.289 4.320 0.000 0.000 0.216 156 A C 2.244 179.414 177.584 -0.690 0.000 1.190 156 A CA 1.898 53.441 52.037 -0.822 0.000 0.617 156 A CB -1.084 16.972 19.000 -1.573 0.000 0.827 156 A HN 0.414 nan 8.150 nan 0.000 0.443 157 V N 0.811 120.356 119.914 -0.615 0.000 2.332 157 V HA -0.269 3.851 4.120 0.000 0.000 0.248 157 V C 2.370 178.264 176.094 -0.335 0.000 1.055 157 V CA 2.298 64.370 62.300 -0.381 0.000 1.038 157 V CB -1.063 30.595 31.823 -0.275 0.000 0.651 157 V HN 0.557 nan 8.190 nan 0.000 0.450 158 N N 0.166 118.574 118.700 -0.486 0.000 2.166 158 N HA -0.100 4.640 4.740 0.000 0.000 0.186 158 N C 1.808 177.227 175.510 -0.151 0.000 1.019 158 N CA 1.583 54.392 53.050 -0.401 0.000 0.856 158 N CB -0.460 37.541 38.487 -0.811 0.000 0.993 158 N HN 0.490 nan 8.380 nan 0.000 0.426 159 A N 0.719 123.443 122.820 -0.160 0.000 1.873 159 A HA -0.039 4.281 4.320 0.000 0.000 0.215 159 A C 2.311 179.842 177.584 -0.089 0.000 1.186 159 A CA 0.895 52.896 52.037 -0.060 0.000 0.616 159 A CB -0.798 18.140 19.000 -0.104 0.000 0.823 159 A HN 0.245 nan 8.150 nan 0.000 0.442 160 L N -0.712 120.427 121.223 -0.139 0.000 2.079 160 L HA -0.278 4.062 4.340 0.000 0.000 0.210 160 L C 2.702 179.539 176.870 -0.054 0.000 1.081 160 L CA 1.371 56.152 54.840 -0.098 0.000 0.752 160 L CB -0.717 41.298 42.059 -0.073 0.000 0.896 160 L HN 0.496 nan 8.230 nan 0.000 0.433 161 C N -0.282 119.020 119.300 0.003 0.000 2.440 161 C HA -0.092 4.368 4.460 0.000 0.000 0.278 161 C C 2.724 177.733 174.990 0.031 0.000 1.295 161 C CA 0.228 59.302 59.018 0.093 0.000 1.738 161 C CB -0.573 27.201 27.740 0.057 0.000 1.987 161 C HN 0.427 nan 8.230 nan 0.000 0.492 162 I N 0.713 121.288 120.570 0.009 0.000 2.286 162 I HA -0.214 3.956 4.170 0.000 0.000 0.248 162 I C 2.234 178.337 176.117 -0.023 0.000 1.115 162 I CA 1.716 63.032 61.300 0.025 0.000 1.392 162 I CB -0.335 37.696 38.000 0.052 0.000 1.065 162 I HN 0.313 nan 8.210 nan 0.000 0.418 163 I N 0.513 121.042 120.570 -0.069 0.000 2.252 163 I HA -0.178 3.992 4.170 0.000 0.000 0.245 163 I C 1.900 177.911 176.117 -0.177 0.000 1.102 163 I CA 1.340 62.572 61.300 -0.113 0.000 1.385 163 I CB -0.707 37.213 38.000 -0.133 0.000 1.064 163 I HN 0.442 nan 8.210 nan 0.000 0.414 164 G N 1.394 110.031 108.800 -0.271 0.000 2.187 164 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 164 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 164 G C 0.472 174.961 174.900 -0.684 0.000 1.000 164 G CA 0.639 45.478 45.100 -0.435 0.000 0.718 164 G HN 0.525 nan 8.290 nan 0.000 0.519 165 T N -3.237 110.929 114.554 -0.646 0.000 2.902 165 T HA 0.636 4.986 4.350 0.000 0.000 0.280 165 T C 1.114 175.423 174.700 -0.651 0.000 0.992 165 T CA 0.433 62.240 62.100 -0.488 0.000 1.015 165 T CB 1.992 70.699 68.868 -0.268 0.000 1.044 165 T HN 0.151 nan 8.240 nan 0.000 0.520 166 E N 0.232 120.237 120.200 -0.325 0.000 2.118 166 E HA -0.192 4.158 4.350 0.000 0.000 0.195 166 E C 1.946 178.468 176.600 -0.131 0.000 0.992 166 E CA 1.831 58.131 56.400 -0.167 0.000 0.804 166 E CB -0.234 29.446 29.700 -0.033 0.000 0.741 166 E HN 0.863 nan 8.360 nan 0.000 0.458 167 E N -0.413 119.704 120.200 -0.138 0.000 2.031 167 E HA -0.230 4.120 4.350 0.000 0.000 0.193 167 E C 1.981 178.534 176.600 -0.079 0.000 0.994 167 E CA 1.178 57.531 56.400 -0.080 0.000 0.800 167 E CB -0.291 29.365 29.700 -0.074 0.000 0.752 167 E HN 0.332 nan 8.360 nan 0.000 0.447 168 A N 0.462 123.178 122.820 -0.173 0.000 1.883 168 A HA -0.197 4.123 4.320 0.000 0.000 0.217 168 A C 2.052 179.629 177.584 -0.011 0.000 1.186 168 A CA 1.629 53.581 52.037 -0.141 0.000 0.624 168 A CB -1.228 17.619 19.000 -0.255 0.000 0.822 168 A HN 0.529 nan 8.150 nan 0.000 0.444 169 Y N 0.081 120.351 120.300 -0.049 0.000 2.165 169 Y HA -0.244 4.307 4.550 0.000 0.000 0.286 169 Y C 2.402 178.391 175.900 0.148 0.000 1.155 169 Y CA 1.285 59.404 58.100 0.032 0.000 1.164 169 Y CB -0.414 37.758 38.460 -0.480 0.000 0.978 169 Y HN 0.435 nan 8.280 nan 0.000 0.513 170 N N -0.292 118.534 118.700 0.211 0.000 2.453 170 N HA -0.121 4.619 4.740 0.000 0.000 0.183 170 N C 1.589 177.190 175.510 0.151 0.000 1.041 170 N CA 0.482 53.638 53.050 0.177 0.000 0.900 170 N CB -0.031 38.519 38.487 0.105 0.000 0.961 170 N HN 0.101 nan 8.380 nan 0.000 0.443 171 V N 1.897 121.899 119.914 0.146 0.000 2.407 171 V HA -0.136 3.984 4.120 0.000 0.000 0.248 171 V C 1.082 177.277 176.094 0.169 0.000 1.055 171 V CA 1.008 63.388 62.300 0.135 0.000 1.049 171 V CB -0.258 31.647 31.823 0.137 0.000 0.662 171 V HN 0.248 nan 8.190 nan 0.000 0.455 172 I N 2.153 122.866 120.570 0.238 0.000 2.581 172 I HA 0.013 4.183 4.170 0.000 0.000 0.285 172 I C 0.562 176.750 176.117 0.118 0.000 1.129 172 I CA 0.268 61.698 61.300 0.216 0.000 1.397 172 I CB -0.142 37.994 38.000 0.226 0.000 1.399 172 I HN 0.180 nan 8.210 nan 0.000 0.537 173 N N 7.353 126.060 118.700 0.011 0.000 2.482 173 N HA 0.121 4.861 4.740 0.000 0.000 0.242 173 N C 0.995 176.505 175.510 -0.001 0.000 1.100 173 N CA -0.069 52.978 53.050 -0.006 0.000 0.946 173 N CB 0.528 38.973 38.487 -0.070 0.000 1.227 173 N HN 0.478 nan 8.380 nan 0.000 0.508 174 R N 2.016 122.540 120.500 0.041 0.000 2.096 174 R HA -0.144 4.196 4.340 0.000 0.000 0.235 174 R C 0.912 177.225 176.300 0.022 0.000 1.127 174 R CA 1.489 57.605 56.100 0.026 0.000 0.968 174 R CB 0.181 30.517 30.300 0.061 0.000 0.861 174 R HN 0.481 nan 8.270 nan 0.000 0.440 175 E N 0.626 120.841 120.200 0.026 0.000 2.047 175 E HA -0.118 4.232 4.350 0.000 0.000 0.191 175 E C 1.825 178.441 176.600 0.027 0.000 0.987 175 E CA 1.030 57.446 56.400 0.027 0.000 0.799 175 E CB 0.045 29.757 29.700 0.020 0.000 0.752 175 E HN 0.045 nan 8.360 nan 0.000 0.449 176 K N 0.257 120.659 120.400 0.004 0.000 2.148 176 K HA -0.051 4.269 4.320 0.000 0.000 0.204 176 K C 2.090 178.707 176.600 0.027 0.000 1.050 176 K CA 0.430 56.716 56.287 -0.002 0.000 0.942 176 K CB -0.410 32.057 32.500 -0.056 0.000 0.724 176 K HN 0.131 nan 8.250 nan 0.000 0.446 177 L N 1.294 122.522 121.223 0.010 0.000 2.046 177 L HA -0.148 4.192 4.340 0.000 0.000 0.208 177 L C 2.124 179.049 176.870 0.091 0.000 1.077 177 L CA 1.339 56.208 54.840 0.048 0.000 0.747 177 L CB -0.690 41.376 42.059 0.013 0.000 0.896 177 L HN 0.047 nan 8.230 nan 0.000 0.432 178 L N -0.486 120.774 121.223 0.062 0.000 1.994 178 L HA -0.228 4.112 4.340 0.000 0.000 0.208 178 L C 2.531 179.498 176.870 0.162 0.000 1.071 178 L CA 1.833 56.712 54.840 0.066 0.000 0.745 178 L CB -0.824 41.290 42.059 0.092 0.000 0.892 178 L HN 0.430 nan 8.230 nan 0.000 0.431 179 Q N -1.820 118.081 119.800 0.168 0.000 2.077 179 Q HA -0.301 4.040 4.340 0.000 0.000 0.206 179 Q C 2.195 178.303 176.000 0.180 0.000 0.989 179 Q CA 2.339 58.247 55.803 0.174 0.000 0.853 179 Q CB -0.552 28.242 28.738 0.094 0.000 0.907 179 Q HN 0.617 nan 8.270 nan 0.000 0.418 180 Y N 0.986 121.304 120.300 0.029 0.000 2.128 180 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 180 Y C 1.857 177.777 175.900 0.033 0.000 1.154 180 Y CA 1.174 59.281 58.100 0.012 0.000 1.149 180 Y CB -0.375 38.073 38.460 -0.020 0.000 0.976 180 Y HN 0.042 nan 8.280 nan 0.000 0.505 181 L N -0.500 120.679 121.223 -0.074 0.000 2.013 181 L HA -0.291 4.049 4.340 0.000 0.000 0.212 181 L C 2.298 179.111 176.870 -0.094 0.000 1.073 181 L CA 1.921 56.668 54.840 -0.155 0.000 0.753 181 L CB -1.571 40.384 42.059 -0.173 0.000 0.890 181 L HN 0.331 nan 8.230 nan 0.000 0.432 182 Y N -0.594 119.657 120.300 -0.081 0.000 2.274 182 Y HA -0.262 4.288 4.550 0.000 0.000 0.290 182 Y C 2.784 178.595 175.900 -0.149 0.000 1.145 182 Y CA 1.333 59.363 58.100 -0.116 0.000 1.203 182 Y CB -0.282 38.120 38.460 -0.097 0.000 0.984 182 Y HN 0.367 nan 8.280 nan 0.000 0.533 183 S N -0.429 115.275 115.700 0.006 0.000 2.474 183 S HA -0.101 4.370 4.470 0.000 0.000 0.235 183 S C 1.486 176.001 174.600 -0.143 0.000 0.997 183 S CA 0.916 59.077 58.200 -0.065 0.000 0.949 183 S CB -0.595 62.577 63.200 -0.047 0.000 0.766 183 S HN 0.499 nan 8.310 nan 0.000 0.517 184 L N -0.363 120.745 121.223 -0.192 0.000 2.513 184 L HA 0.311 4.651 4.340 0.000 0.000 0.222 184 L C 1.045 177.774 176.870 -0.235 0.000 1.096 184 L CA -0.140 54.590 54.840 -0.183 0.000 0.857 184 L CB -0.179 41.776 42.059 -0.173 0.000 1.026 184 L HN 0.057 nan 8.230 nan 0.000 0.469 185 K N 1.985 122.168 120.400 -0.360 0.000 2.451 185 K HA 0.066 4.386 4.320 0.000 0.000 0.280 185 K C -0.145 176.184 176.600 -0.452 0.000 1.020 185 K CA 0.454 56.320 56.287 -0.703 0.000 1.008 185 K CB 0.568 32.726 32.500 -0.569 0.000 0.917 185 K HN 0.005 nan 8.250 nan 0.000 0.478 186 Q N 3.469 122.968 119.800 -0.501 0.000 2.241 186 Q HA 0.320 4.660 4.340 0.000 0.000 0.262 186 Q C -1.627 174.212 176.000 -0.268 0.000 1.014 186 Q CA -2.062 53.547 55.803 -0.324 0.000 0.885 186 Q CB 0.519 29.065 28.738 -0.319 0.000 1.311 186 Q HN 0.257 nan 8.270 nan 0.000 0.461 187 P HA -0.128 nan 4.420 nan 0.000 0.218 187 P C 0.310 177.554 177.300 -0.094 0.000 1.149 187 P CA 1.205 64.234 63.100 -0.118 0.000 0.817 187 P CB 0.249 31.901 31.700 -0.080 0.000 0.785 188 D N -1.690 118.653 120.400 -0.094 0.000 2.352 188 D HA 0.056 4.696 4.640 0.000 0.000 0.232 188 D C 1.427 177.718 176.300 -0.016 0.000 1.055 188 D CA 0.743 54.736 54.000 -0.012 0.000 0.891 188 D CB -0.916 39.922 40.800 0.063 0.000 0.897 188 D HN 0.241 nan 8.370 nan 0.000 0.529 189 G N -0.289 108.423 108.800 -0.147 0.000 2.213 189 G HA2 -0.278 3.682 3.960 0.000 0.000 0.236 189 G HA3 -0.278 3.682 3.960 0.000 0.000 0.236 189 G C 0.488 175.206 174.900 -0.303 0.000 0.991 189 G CA 0.354 45.376 45.100 -0.131 0.000 0.629 189 G HN 0.837 nan 8.290 nan 0.000 0.517 190 S N -0.300 115.023 115.700 -0.628 0.000 2.681 190 S HA 0.834 5.305 4.470 0.000 0.000 0.270 190 S C -0.303 173.928 174.600 -0.615 0.000 1.209 190 S CA -0.503 57.175 58.200 -0.869 0.000 0.988 190 S CB 1.525 63.691 63.200 -1.724 0.000 1.006 190 S HN 0.531 nan 8.310 nan 0.000 0.558 191 F N -0.452 119.227 119.950 -0.453 0.000 2.563 191 F HA 0.542 5.070 4.527 0.000 0.000 0.316 191 F C -0.001 175.632 175.800 -0.279 0.000 1.076 191 F CA -1.070 56.750 58.000 -0.299 0.000 0.921 191 F CB 1.445 40.320 39.000 -0.208 0.000 1.209 191 F HN 0.444 nan 8.300 nan 0.000 0.462 192 L N 2.987 124.175 121.223 -0.059 0.000 2.439 192 L HA 0.178 4.518 4.340 0.000 0.000 0.261 192 L C 1.249 178.064 176.870 -0.092 0.000 1.153 192 L CA -0.683 54.084 54.840 -0.121 0.000 0.808 192 L CB 0.558 42.511 42.059 -0.177 0.000 1.126 192 L HN 0.662 nan 8.230 nan 0.000 0.460 193 M N 0.387 119.921 119.600 -0.110 0.000 2.254 193 M HA -0.010 4.471 4.480 0.000 0.000 0.265 193 M C 0.424 176.599 176.300 -0.207 0.000 1.066 193 M CA 1.288 56.515 55.300 -0.122 0.000 1.123 193 M CB -0.979 31.597 32.600 -0.040 0.000 1.388 193 M HN 0.788 nan 8.290 nan 0.000 0.425 194 H N -4.936 114.001 119.070 -0.223 0.000 2.967 194 H HA 0.496 5.052 4.556 0.000 0.000 0.318 194 H C -0.903 174.416 175.328 -0.015 0.000 1.375 194 H CA -1.240 54.760 56.048 -0.080 0.000 1.132 194 H CB 0.574 30.306 29.762 -0.051 0.000 1.848 194 H HN -0.251 nan 8.280 nan 0.000 0.524 195 V N 1.668 121.624 119.914 0.069 0.000 2.557 195 V HA 0.241 4.362 4.120 0.000 0.000 0.301 195 V C 1.584 177.624 176.094 -0.089 0.000 1.026 195 V CA 1.701 63.987 62.300 -0.024 0.000 1.137 195 V CB 0.182 32.028 31.823 0.038 0.000 0.917 195 V HN 1.365 nan 8.190 nan 0.000 0.484 196 G N 3.543 112.259 108.800 -0.140 0.000 2.155 196 G HA2 -0.164 3.796 3.960 0.000 0.000 0.257 196 G HA3 -0.164 3.796 3.960 0.000 0.000 0.257 196 G C 0.485 175.248 174.900 -0.229 0.000 0.983 196 G CA 0.215 45.248 45.100 -0.111 0.000 0.676 196 G HN 1.345 nan 8.290 nan 0.000 0.528 197 G N -0.738 107.731 108.800 -0.552 0.000 2.613 197 G HA2 0.692 4.652 3.960 0.000 0.000 0.303 197 G HA3 0.692 4.652 3.960 0.000 0.000 0.303 197 G C 0.203 174.934 174.900 -0.280 0.000 1.312 197 G CA 0.210 44.876 45.100 -0.723 0.000 1.036 197 G HN 0.627 nan 8.290 nan 0.000 0.513 198 E N -1.145 118.985 120.200 -0.116 0.000 2.342 198 E HA 0.402 4.752 4.350 0.000 0.000 0.257 198 E C -0.682 175.896 176.600 -0.036 0.000 1.150 198 E CA -0.659 55.725 56.400 -0.028 0.000 0.926 198 E CB 1.539 31.274 29.700 0.059 0.000 1.074 198 E HN 0.679 nan 8.360 nan 0.000 0.449 199 V N 0.392 120.292 119.914 -0.023 0.000 2.656 199 V HA 0.685 4.806 4.120 0.000 0.000 0.307 199 V C -1.798 174.311 176.094 0.026 0.000 1.051 199 V CA -0.067 62.204 62.300 -0.048 0.000 0.893 199 V CB 1.407 33.141 31.823 -0.150 0.000 0.999 199 V HN 0.996 nan 8.190 nan 0.000 0.426 200 D N 2.922 123.353 120.400 0.052 0.000 2.671 200 D HA 0.166 4.806 4.640 0.000 0.000 0.273 200 D C 0.208 176.646 176.300 0.231 0.000 1.264 200 D CA -0.052 54.042 54.000 0.156 0.000 0.788 200 D CB 1.513 42.328 40.800 0.024 0.000 1.324 200 D HN 0.411 nan 8.370 nan 0.000 0.424 201 V N 0.567 120.681 119.914 0.332 0.000 2.828 201 V HA -0.208 3.913 4.120 0.000 0.000 0.260 201 V C 2.003 178.279 176.094 0.303 0.000 1.101 201 V CA 1.879 64.419 62.300 0.399 0.000 1.123 201 V CB -0.670 31.313 31.823 0.267 0.000 0.704 201 V HN 0.563 nan 8.190 nan 0.000 0.493 202 R N 0.448 121.135 120.500 0.312 0.000 2.081 202 R HA -0.143 4.197 4.340 0.000 0.000 0.235 202 R C 2.620 179.045 176.300 0.208 0.000 1.131 202 R CA 1.751 58.023 56.100 0.287 0.000 0.960 202 R CB -0.558 29.919 30.300 0.295 0.000 0.856 202 R HN 0.777 nan 8.270 nan 0.000 0.436 203 S N 0.658 116.444 115.700 0.144 0.000 2.383 203 S HA -0.143 4.327 4.470 0.000 0.000 0.229 203 S C 2.223 176.783 174.600 -0.066 0.000 1.030 203 S CA 1.081 59.304 58.200 0.038 0.000 1.002 203 S CB -0.236 62.983 63.200 0.033 0.000 0.829 203 S HN 0.375 nan 8.310 nan 0.000 0.467 204 A N 0.926 123.774 122.820 0.046 0.000 1.877 204 A HA -0.035 4.285 4.320 0.000 0.000 0.216 204 A C 2.115 179.688 177.584 -0.019 0.000 1.186 204 A CA 1.618 53.680 52.037 0.042 0.000 0.620 204 A CB -1.321 17.809 19.000 0.217 0.000 0.822 204 A HN 0.708 nan 8.150 nan 0.000 0.443 205 Y N 0.243 120.508 120.300 -0.059 0.000 2.163 205 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 205 Y C 2.538 178.377 175.900 -0.102 0.000 1.136 205 Y CA 1.374 59.420 58.100 -0.091 0.000 1.147 205 Y CB -0.891 37.541 38.460 -0.046 0.000 0.987 205 Y HN 0.371 nan 8.280 nan 0.000 0.509 206 C N 0.571 119.727 119.300 -0.241 0.000 2.429 206 C HA -0.121 4.339 4.460 0.000 0.000 0.277 206 C C 3.071 177.942 174.990 -0.198 0.000 1.262 206 C CA 1.188 60.037 59.018 -0.282 0.000 1.733 206 C CB -1.810 25.888 27.740 -0.070 0.000 2.010 206 C HN 0.739 nan 8.230 nan 0.000 0.483 207 A N 0.563 123.231 122.820 -0.254 0.000 1.873 207 A HA 0.104 4.424 4.320 0.000 0.000 0.215 207 A C 2.382 179.950 177.584 -0.026 0.000 1.186 207 A CA 2.016 53.894 52.037 -0.265 0.000 0.616 207 A CB -0.980 17.535 19.000 -0.808 0.000 0.823 207 A HN 0.560 nan 8.150 nan 0.000 0.442 208 A N -0.865 121.858 122.820 -0.161 0.000 1.933 208 A HA -0.085 4.235 4.320 0.000 0.000 0.218 208 A C 2.469 179.972 177.584 -0.135 0.000 1.175 208 A CA 2.156 54.000 52.037 -0.320 0.000 0.628 208 A CB -0.905 17.774 19.000 -0.535 0.000 0.814 208 A HN 0.557 nan 8.150 nan 0.000 0.444 209 S N -0.334 115.257 115.700 -0.182 0.000 2.348 209 S HA -0.158 4.312 4.470 0.000 0.000 0.221 209 S C 2.082 176.732 174.600 0.083 0.000 1.033 209 S CA 2.275 60.470 58.200 -0.008 0.000 1.010 209 S CB -0.782 62.325 63.200 -0.154 0.000 0.891 209 S HN 0.968 nan 8.310 nan 0.000 0.442 210 V N 0.372 120.287 119.914 0.002 0.000 2.453 210 V HA 0.192 4.312 4.120 0.000 0.000 0.247 210 V C 2.535 178.595 176.094 -0.057 0.000 1.048 210 V CA 1.541 63.815 62.300 -0.044 0.000 1.049 210 V CB -1.618 30.189 31.823 -0.027 0.000 0.672 210 V HN 0.502 nan 8.190 nan 0.000 0.457 211 A N 1.673 124.501 122.820 0.013 0.000 1.930 211 A HA -0.120 4.200 4.320 0.000 0.000 0.217 211 A C 2.572 180.181 177.584 0.041 0.000 1.175 211 A CA 2.440 54.504 52.037 0.045 0.000 0.627 211 A CB -0.902 18.216 19.000 0.197 0.000 0.815 211 A HN 0.897 nan 8.150 nan 0.000 0.443 212 S N 0.104 115.840 115.700 0.060 0.000 2.345 212 S HA -0.050 4.420 4.470 0.000 0.000 0.219 212 S C 1.909 176.504 174.600 -0.009 0.000 1.031 212 S CA 1.258 59.496 58.200 0.063 0.000 0.984 212 S CB -0.854 62.420 63.200 0.122 0.000 0.874 212 S HN 0.405 nan 8.310 nan 0.000 0.451 213 L N 2.039 123.212 121.223 -0.083 0.000 2.079 213 L HA -0.082 4.258 4.340 0.000 0.000 0.210 213 L C 2.862 179.562 176.870 -0.283 0.000 1.081 213 L CA 1.674 56.389 54.840 -0.210 0.000 0.752 213 L CB -1.060 40.807 42.059 -0.320 0.000 0.896 213 L HN 0.650 nan 8.230 nan 0.000 0.433 214 T N -4.558 109.735 114.554 -0.435 0.000 3.122 214 T HA 0.074 4.424 4.350 0.000 0.000 0.250 214 T C 0.791 175.336 174.700 -0.259 0.000 1.067 214 T CA 0.078 61.691 62.100 -0.813 0.000 0.966 214 T CB -0.319 68.054 68.868 -0.826 0.000 1.002 214 T HN 0.328 nan 8.240 nan 0.000 0.542 215 N N 1.220 119.872 118.700 -0.080 0.000 2.696 215 N HA -0.163 4.577 4.740 0.000 0.000 0.256 215 N C 0.230 175.750 175.510 0.017 0.000 1.031 215 N CA 0.924 53.984 53.050 0.017 0.000 0.730 215 N CB -1.797 36.736 38.487 0.076 0.000 0.894 215 N HN 0.887 nan 8.380 nan 0.000 0.544 216 I N -2.755 117.817 120.570 0.004 0.000 4.050 216 I HA 0.344 4.514 4.170 0.000 0.000 0.327 216 I C 0.113 176.240 176.117 0.018 0.000 1.473 216 I CA -0.598 60.708 61.300 0.010 0.000 1.124 216 I CB 0.146 38.137 38.000 -0.015 0.000 1.129 216 I HN 0.035 nan 8.210 nan 0.000 0.428 217 I N 4.231 124.836 120.570 0.059 0.000 2.483 217 I HA 0.058 4.228 4.170 0.000 0.000 0.291 217 I C 1.052 177.208 176.117 0.066 0.000 1.112 217 I CA 0.201 61.556 61.300 0.092 0.000 1.350 217 I CB 0.385 38.509 38.000 0.207 0.000 1.419 217 I HN 0.339 nan 8.210 nan 0.000 0.523 218 T N 3.389 117.957 114.554 0.024 0.000 2.816 218 T HA 0.269 4.619 4.350 0.000 0.000 0.282 218 T C -1.575 173.164 174.700 0.065 0.000 0.993 218 T CA -1.570 60.565 62.100 0.059 0.000 0.994 218 T CB 1.029 69.964 68.868 0.112 0.000 1.025 218 T HN 0.282 nan 8.240 nan 0.000 0.529 219 P HA -0.046 nan 4.420 nan 0.000 0.218 219 P C 0.995 178.338 177.300 0.071 0.000 1.148 219 P CA 1.053 64.196 63.100 0.070 0.000 0.822 219 P CB 0.040 31.774 31.700 0.057 0.000 0.784 220 D N -1.837 118.604 120.400 0.068 0.000 2.433 220 D HA 0.001 4.642 4.640 0.000 0.000 0.211 220 D C 1.668 177.965 176.300 -0.005 0.000 1.114 220 D CA -0.154 53.880 54.000 0.057 0.000 0.837 220 D CB -0.744 40.099 40.800 0.071 0.000 0.984 220 D HN 0.009 nan 8.370 nan 0.000 0.505 221 L N 0.251 121.401 121.223 -0.122 0.000 2.013 221 L HA -0.041 4.299 4.340 0.000 0.000 0.212 221 L C 1.090 177.670 176.870 -0.484 0.000 1.073 221 L CA 1.753 56.296 54.840 -0.495 0.000 0.753 221 L CB -0.691 40.908 42.059 -0.768 0.000 0.890 221 L HN -0.039 nan 8.230 nan 0.000 0.432 222 F N -0.341 119.630 119.950 0.034 0.000 2.730 222 F HA 0.265 4.792 4.527 0.000 0.000 0.295 222 F C 0.816 176.645 175.800 0.047 0.000 1.143 222 F CA -0.529 57.523 58.000 0.086 0.000 1.367 222 F CB -0.263 38.796 39.000 0.098 0.000 0.970 222 F HN 0.099 nan 8.300 nan 0.000 0.514 223 E N 0.518 120.785 120.200 0.112 0.000 2.366 223 E HA 0.319 4.669 4.350 0.000 0.000 0.266 223 E C 1.292 177.933 176.600 0.067 0.000 1.015 223 E CA 0.869 57.318 56.400 0.083 0.000 0.906 223 E CB 0.453 30.176 29.700 0.038 0.000 0.979 223 E HN 0.546 nan 8.360 nan 0.000 0.443 224 G N 3.343 112.197 108.800 0.090 0.000 2.253 224 G HA2 -0.362 3.598 3.960 0.000 0.000 0.251 224 G HA3 -0.362 3.598 3.960 0.000 0.000 0.251 224 G C 1.121 176.114 174.900 0.156 0.000 0.998 224 G CA 0.577 45.734 45.100 0.094 0.000 0.621 224 G HN 0.620 nan 8.290 nan 0.000 0.524 225 T N 1.387 116.057 114.554 0.193 0.000 2.652 225 T HA 0.074 4.424 4.350 0.000 0.000 0.267 225 T C 2.801 177.657 174.700 0.260 0.000 1.039 225 T CA 2.892 65.159 62.100 0.279 0.000 1.153 225 T CB -0.620 68.496 68.868 0.415 0.000 0.863 225 T HN 1.325 nan 8.240 nan 0.000 0.428 226 A N 1.447 124.371 122.820 0.172 0.000 1.917 226 A HA -0.194 4.126 4.320 0.000 0.000 0.219 226 A C 2.223 179.868 177.584 0.101 0.000 1.182 226 A CA 1.980 54.082 52.037 0.108 0.000 0.633 226 A CB -0.602 18.439 19.000 0.068 0.000 0.819 226 A HN 0.462 nan 8.150 nan 0.000 0.448 227 E N -1.585 118.684 120.200 0.114 0.000 2.072 227 E HA -0.162 4.188 4.350 0.000 0.000 0.191 227 E C 1.571 178.223 176.600 0.087 0.000 0.985 227 E CA 1.177 57.625 56.400 0.080 0.000 0.801 227 E CB -0.383 29.364 29.700 0.078 0.000 0.750 227 E HN 0.837 nan 8.360 nan 0.000 0.452 228 W N 0.971 122.274 121.300 0.004 0.000 2.358 228 W HA -0.113 4.548 4.660 0.000 0.000 0.303 228 W C 1.664 178.175 176.519 -0.012 0.000 1.208 228 W CA 1.459 58.802 57.345 -0.003 0.000 1.274 228 W CB -0.150 29.315 29.460 0.008 0.000 1.138 228 W HN -0.013 nan 8.180 nan 0.000 0.515 229 I N 0.623 121.293 120.570 0.167 0.000 2.226 229 I HA -0.303 3.867 4.170 0.000 0.000 0.245 229 I C 2.574 178.581 176.117 -0.183 0.000 1.100 229 I CA 1.437 62.728 61.300 -0.015 0.000 1.374 229 I CB -1.097 36.966 38.000 0.106 0.000 1.057 229 I HN 0.074 nan 8.210 nan 0.000 0.413 230 A N 0.676 123.427 122.820 -0.114 0.000 2.019 230 A HA -0.167 4.154 4.320 0.000 0.000 0.219 230 A C 2.333 179.801 177.584 -0.193 0.000 1.164 230 A CA 1.225 53.186 52.037 -0.128 0.000 0.644 230 A CB -0.520 18.438 19.000 -0.070 0.000 0.805 230 A HN 0.330 nan 8.150 nan 0.000 0.449 231 R N -1.119 119.220 120.500 -0.269 0.000 2.235 231 R HA -0.067 4.273 4.340 0.000 0.000 0.213 231 R C 1.572 177.643 176.300 -0.381 0.000 1.059 231 R CA 1.135 57.052 56.100 -0.306 0.000 0.997 231 R CB -0.510 29.576 30.300 -0.356 0.000 0.884 231 R HN 0.604 nan 8.270 nan 0.000 0.462 232 C N 0.439 119.453 119.300 -0.477 0.000 2.539 232 C HA 0.016 4.476 4.460 0.000 0.000 0.268 232 C C 1.368 176.161 174.990 -0.328 0.000 1.395 232 C CA -0.335 58.409 59.018 -0.457 0.000 1.757 232 C CB -0.817 26.602 27.740 -0.536 0.000 1.851 232 C HN 0.437 nan 8.230 nan 0.000 0.545 233 Q N 2.706 122.338 119.800 -0.280 0.000 2.313 233 Q HA 0.179 4.519 4.340 0.000 0.000 0.266 233 Q C 0.109 175.964 176.000 -0.241 0.000 0.989 233 Q CA 0.265 55.906 55.803 -0.270 0.000 0.890 233 Q CB 0.573 29.184 28.738 -0.212 0.000 1.200 233 Q HN 0.691 nan 8.270 nan 0.000 0.396 234 N N 3.516 122.033 118.700 -0.304 0.000 2.815 234 N HA 0.132 4.872 4.740 0.000 0.000 0.315 234 N C 0.750 176.117 175.510 -0.238 0.000 1.320 234 N CA -0.688 52.221 53.050 -0.237 0.000 0.846 234 N CB -0.305 38.002 38.487 -0.299 0.000 1.344 234 N HN 0.904 nan 8.380 nan 0.000 0.593 235 W N -0.535 120.706 121.300 -0.099 0.000 2.389 235 W HA -0.054 4.606 4.660 0.000 0.000 0.267 235 W C 0.342 176.831 176.519 -0.049 0.000 1.219 235 W CA 0.718 58.026 57.345 -0.062 0.000 1.189 235 W CB -0.888 28.549 29.460 -0.040 0.000 1.129 235 W HN 0.593 nan 8.180 nan 0.000 0.581 236 E N 0.059 119.731 120.200 -0.880 0.000 2.299 236 E HA 0.143 4.494 4.350 0.000 0.000 0.193 236 E C 2.128 178.503 176.600 -0.375 0.000 0.998 236 E CA 0.856 56.801 56.400 -0.759 0.000 0.851 236 E CB -0.243 28.821 29.700 -1.062 0.000 0.795 236 E HN 0.401 nan 8.360 nan 0.000 0.492 237 G N 0.644 109.199 108.800 -0.409 0.000 2.284 237 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 237 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 237 G C 0.593 175.199 174.900 -0.489 0.000 1.009 237 G CA -0.206 44.737 45.100 -0.261 0.000 0.625 237 G HN 0.514 nan 8.290 nan 0.000 0.501 238 G N -0.408 107.714 108.800 -1.130 0.000 2.525 238 G HA2 0.640 4.600 3.960 0.000 0.000 0.287 238 G HA3 0.640 4.600 3.960 0.000 0.000 0.287 238 G C -0.261 174.111 174.900 -0.880 0.000 1.350 238 G CA -0.494 43.669 45.100 -1.561 0.000 1.039 238 G HN 0.676 nan 8.290 nan 0.000 0.513 239 I N -0.033 120.105 120.570 -0.721 0.000 2.509 239 I HA 0.473 4.643 4.170 0.000 0.000 0.293 239 I C 0.725 176.676 176.117 -0.277 0.000 1.020 239 I CA -0.734 60.325 61.300 -0.402 0.000 1.088 239 I CB 2.212 40.059 38.000 -0.256 0.000 1.267 239 I HN 0.598 nan 8.210 nan 0.000 0.430 240 G N 2.508 111.150 108.800 -0.263 0.000 2.511 240 G HA2 0.436 4.396 3.960 0.000 0.000 0.316 240 G HA3 0.436 4.396 3.960 0.000 0.000 0.316 240 G C 0.871 175.544 174.900 -0.378 0.000 1.210 240 G CA -0.151 44.822 45.100 -0.211 0.000 0.969 240 G HN 0.786 nan 8.290 nan 0.000 0.492 241 G N -1.315 107.072 108.800 -0.689 0.000 2.418 241 G HA2 0.209 4.169 3.960 0.000 0.000 0.217 241 G HA3 0.209 4.169 3.960 0.000 0.000 0.217 241 G C 0.678 175.318 174.900 -0.433 0.000 1.158 241 G CA 1.917 46.297 45.100 -1.201 0.000 0.771 241 G HN 1.491 nan 8.290 nan 0.000 0.545 242 V N -4.620 115.124 119.914 -0.283 0.000 3.159 242 V HA 0.668 4.788 4.120 0.000 0.000 0.308 242 V C -3.007 172.932 176.094 -0.259 0.000 1.190 242 V CA -3.050 59.158 62.300 -0.152 0.000 1.037 242 V CB 1.778 33.632 31.823 0.050 0.000 1.060 242 V HN -0.121 nan 8.190 nan 0.000 0.437 243 P HA 0.323 nan 4.420 nan 0.000 0.261 243 P C 0.978 178.194 177.300 -0.139 0.000 1.173 243 P CA 2.203 65.137 63.100 -0.278 0.000 0.760 243 P CB 0.551 32.087 31.700 -0.274 0.000 0.783 244 G N 1.885 110.619 108.800 -0.110 0.000 2.232 244 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 244 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 244 G C 0.196 175.092 174.900 -0.008 0.000 0.996 244 G CA -0.431 44.649 45.100 -0.034 0.000 0.626 244 G HN 0.397 nan 8.290 nan 0.000 0.509 245 M N 1.319 120.885 119.600 -0.058 0.000 2.291 245 M HA 0.419 4.900 4.480 0.000 0.000 0.324 245 M C 0.748 177.023 176.300 -0.042 0.000 1.148 245 M CA -0.901 54.379 55.300 -0.034 0.000 1.104 245 M CB 0.943 33.500 32.600 -0.072 0.000 1.483 245 M HN 0.404 nan 8.290 nan 0.000 0.467 246 E N 1.141 121.352 120.200 0.018 0.000 2.467 246 E HA 0.213 4.563 4.350 0.000 0.000 0.264 246 E C -0.669 175.892 176.600 -0.066 0.000 1.020 246 E CA -0.288 56.112 56.400 0.001 0.000 0.945 246 E CB 0.713 30.468 29.700 0.093 0.000 0.942 246 E HN 0.695 nan 8.360 nan 0.000 0.449 247 A N 4.734 127.425 122.820 -0.215 0.000 2.450 247 A HA 0.124 4.444 4.320 0.000 0.000 0.255 247 A C -0.551 177.046 177.584 0.022 0.000 1.096 247 A CA -0.006 51.813 52.037 -0.363 0.000 0.778 247 A CB 0.358 18.780 19.000 -0.963 0.000 1.031 247 A HN 0.687 nan 8.150 nan 0.000 0.494 248 H N 1.682 120.743 119.070 -0.015 0.000 2.771 248 H HA 0.377 4.933 4.556 0.000 0.000 0.361 248 H C 1.221 176.662 175.328 0.187 0.000 1.108 248 H CA 0.170 56.312 56.048 0.158 0.000 1.201 248 H CB 1.822 31.660 29.762 0.127 0.000 1.681 248 H HN 0.681 nan 8.280 nan 0.000 0.534 249 G N 2.508 111.321 108.800 0.022 0.000 2.469 249 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 249 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 249 G C 1.514 176.520 174.900 0.177 0.000 1.150 249 G CA 0.904 46.081 45.100 0.130 0.000 0.763 249 G HN 0.673 nan 8.290 nan 0.000 0.561 250 G N -0.196 108.683 108.800 0.133 0.000 2.421 250 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 250 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 250 G C 1.627 176.371 174.900 -0.260 0.000 1.171 250 G CA 0.883 45.737 45.100 -0.411 0.000 0.775 250 G HN 0.532 nan 8.290 nan 0.000 0.543 251 Y N 0.776 121.069 120.300 -0.010 0.000 2.314 251 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 251 Y C 3.322 179.198 175.900 -0.039 0.000 1.129 251 Y CA 1.115 59.193 58.100 -0.036 0.000 1.201 251 Y CB -0.103 38.332 38.460 -0.041 0.000 0.999 251 Y HN 0.117 nan 8.280 nan 0.000 0.541 252 T N 0.434 115.067 114.554 0.131 0.000 2.821 252 T HA -0.207 4.144 4.350 0.000 0.000 0.267 252 T C 1.533 176.249 174.700 0.025 0.000 1.046 252 T CA 1.305 63.417 62.100 0.020 0.000 1.139 252 T CB -0.588 68.292 68.868 0.021 0.000 0.871 252 T HN 0.336 nan 8.240 nan 0.000 0.454 253 F N 1.467 121.408 119.950 -0.015 0.000 2.102 253 F HA -0.156 4.371 4.527 0.000 0.000 0.298 253 F C 2.405 178.098 175.800 -0.179 0.000 1.105 253 F CA 0.720 58.686 58.000 -0.056 0.000 1.239 253 F CB -0.748 38.306 39.000 0.089 0.000 0.991 253 F HN 0.148 nan 8.300 nan 0.000 0.474 254 C N 0.819 120.014 119.300 -0.175 0.000 2.413 254 C HA -0.099 4.361 4.460 0.000 0.000 0.276 254 C C 3.105 177.973 174.990 -0.204 0.000 1.236 254 C CA 1.248 60.068 59.018 -0.330 0.000 1.735 254 C CB -1.928 25.818 27.740 0.010 0.000 2.031 254 C HN 0.735 nan 8.230 nan 0.000 0.474 255 G N 0.332 109.076 108.800 -0.093 0.000 2.480 255 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 255 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 255 G C 1.489 176.313 174.900 -0.127 0.000 1.200 255 G CA 1.171 46.233 45.100 -0.064 0.000 0.782 255 G HN 0.429 nan 8.290 nan 0.000 0.554 256 L N 1.560 122.670 121.223 -0.189 0.000 1.994 256 L HA 0.103 4.443 4.340 0.000 0.000 0.208 256 L C 3.136 179.860 176.870 -0.244 0.000 1.071 256 L CA 2.383 57.109 54.840 -0.190 0.000 0.745 256 L CB -1.047 40.904 42.059 -0.180 0.000 0.892 256 L HN 0.273 nan 8.230 nan 0.000 0.431 257 A N -0.454 122.093 122.820 -0.456 0.000 1.917 257 A HA -0.202 4.119 4.320 0.000 0.000 0.219 257 A C 2.455 179.947 177.584 -0.153 0.000 1.182 257 A CA 2.288 54.070 52.037 -0.425 0.000 0.633 257 A CB -1.287 17.176 19.000 -0.894 0.000 0.819 257 A HN 0.635 nan 8.150 nan 0.000 0.448 258 A N -0.404 122.373 122.820 -0.072 0.000 1.902 258 A HA -0.042 4.278 4.320 0.000 0.000 0.217 258 A C 2.174 179.698 177.584 -0.099 0.000 1.181 258 A CA 1.503 53.526 52.037 -0.023 0.000 0.623 258 A CB -0.603 18.412 19.000 0.025 0.000 0.818 258 A HN 0.484 nan 8.150 nan 0.000 0.443 259 L N -0.510 120.663 121.223 -0.083 0.000 2.083 259 L HA -0.153 4.187 4.340 0.000 0.000 0.209 259 L C 2.464 179.296 176.870 -0.064 0.000 1.083 259 L CA 0.913 55.713 54.840 -0.067 0.000 0.752 259 L CB -0.476 41.552 42.059 -0.052 0.000 0.899 259 L HN 0.248 nan 8.230 nan 0.000 0.433 260 V N 0.079 119.950 119.914 -0.072 0.000 2.515 260 V HA -0.268 3.853 4.120 0.000 0.000 0.250 260 V C 2.257 178.328 176.094 -0.038 0.000 1.058 260 V CA 1.594 63.868 62.300 -0.043 0.000 1.064 260 V CB -0.230 31.566 31.823 -0.045 0.000 0.675 260 V HN 0.335 nan 8.190 nan 0.000 0.461 261 I N -0.483 120.040 120.570 -0.079 0.000 2.252 261 I HA -0.191 3.980 4.170 0.000 0.000 0.245 261 I C 1.984 178.051 176.117 -0.083 0.000 1.102 261 I CA 1.492 62.744 61.300 -0.080 0.000 1.385 261 I CB -0.167 37.746 38.000 -0.144 0.000 1.064 261 I HN 0.243 nan 8.210 nan 0.000 0.414 262 L N 0.420 121.570 121.223 -0.122 0.000 2.554 262 L HA 0.026 4.366 4.340 0.000 0.000 0.226 262 L C 0.544 177.400 176.870 -0.024 0.000 1.137 262 L CA 0.170 54.952 54.840 -0.098 0.000 0.863 262 L CB -0.207 41.773 42.059 -0.133 0.000 0.985 262 L HN 0.201 nan 8.230 nan 0.000 0.451 263 K N 0.573 120.964 120.400 -0.015 0.000 3.192 263 K HA -0.145 4.176 4.320 0.000 0.000 0.278 263 K C 0.071 176.677 176.600 0.010 0.000 1.164 263 K CA 0.648 56.941 56.287 0.009 0.000 0.816 263 K CB -1.330 31.184 32.500 0.025 0.000 1.256 263 K HN 0.313 nan 8.250 nan 0.000 0.497 264 K N 0.087 120.487 120.400 -0.001 0.000 2.646 264 K HA 0.104 4.424 4.320 0.000 0.000 0.206 264 K C 0.771 177.368 176.600 -0.004 0.000 1.069 264 K CA -0.094 56.195 56.287 0.004 0.000 1.067 264 K CB 0.764 33.270 32.500 0.009 0.000 0.807 264 K HN 0.118 nan 8.250 nan 0.000 0.482 265 E N 1.134 121.330 120.200 -0.007 0.000 2.171 265 E HA -0.239 4.111 4.350 0.000 0.000 0.197 265 E C 1.705 178.300 176.600 -0.007 0.000 0.997 265 E CA 1.467 57.860 56.400 -0.012 0.000 0.810 265 E CB -0.353 29.345 29.700 -0.004 0.000 0.738 265 E HN 0.389 nan 8.360 nan 0.000 0.467 266 R N 0.542 121.043 120.500 0.002 0.000 2.170 266 R HA -0.072 4.268 4.340 0.000 0.000 0.242 266 R C 1.890 178.188 176.300 -0.003 0.000 1.145 266 R CA 1.539 57.641 56.100 0.003 0.000 0.984 266 R CB -0.684 29.622 30.300 0.009 0.000 0.869 266 R HN -0.019 nan 8.270 nan 0.000 0.455 267 S N 0.805 116.502 115.700 -0.006 0.000 2.500 267 S HA 0.041 4.511 4.470 0.000 0.000 0.239 267 S C 0.786 175.370 174.600 -0.026 0.000 0.989 267 S CA 0.626 58.819 58.200 -0.012 0.000 0.951 267 S CB -0.219 62.976 63.200 -0.008 0.000 0.759 267 S HN 0.206 nan 8.310 nan 0.000 0.523 268 L N 1.625 122.831 121.223 -0.029 0.000 2.334 268 L HA 0.418 4.759 4.340 0.000 0.000 0.272 268 L C 0.367 177.220 176.870 -0.028 0.000 1.020 268 L CA -0.869 53.946 54.840 -0.042 0.000 0.812 268 L CB 0.494 42.522 42.059 -0.052 0.000 1.264 268 L HN -0.050 nan 8.230 nan 0.000 0.439 269 N N 2.078 120.757 118.700 -0.034 0.000 2.508 269 N HA 0.125 4.865 4.740 0.000 0.000 0.253 269 N C 0.663 176.167 175.510 -0.010 0.000 1.145 269 N CA 0.115 53.154 53.050 -0.018 0.000 0.973 269 N CB 0.557 39.031 38.487 -0.021 0.000 1.305 269 N HN 0.603 nan 8.380 nan 0.000 0.506 270 L N 2.219 123.444 121.223 0.002 0.000 2.191 270 L HA -0.111 4.229 4.340 0.000 0.000 0.212 270 L C 2.325 179.217 176.870 0.036 0.000 1.103 270 L CA 0.902 55.752 54.840 0.017 0.000 0.769 270 L CB -0.144 41.928 42.059 0.022 0.000 0.908 270 L HN 0.509 nan 8.230 nan 0.000 0.438 271 K N 0.329 120.749 120.400 0.034 0.000 2.062 271 K HA -0.147 4.173 4.320 0.000 0.000 0.205 271 K C 2.402 179.037 176.600 0.058 0.000 1.051 271 K CA 1.526 57.842 56.287 0.047 0.000 0.941 271 K CB 0.065 32.589 32.500 0.039 0.000 0.719 271 K HN 0.325 nan 8.250 nan 0.000 0.440 272 S N 1.118 116.844 115.700 0.043 0.000 2.383 272 S HA -0.152 4.318 4.470 0.000 0.000 0.227 272 S C 1.993 176.639 174.600 0.078 0.000 1.026 272 S CA 0.928 59.158 58.200 0.050 0.000 0.981 272 S CB -0.423 62.786 63.200 0.015 0.000 0.818 272 S HN 0.332 nan 8.310 nan 0.000 0.472 273 L N 1.436 122.691 121.223 0.054 0.000 2.027 273 L HA 0.156 4.496 4.340 0.000 0.000 0.206 273 L C 2.239 179.225 176.870 0.194 0.000 1.074 273 L CA 1.680 56.576 54.840 0.092 0.000 0.745 273 L CB -1.244 40.829 42.059 0.025 0.000 0.898 273 L HN 0.399 nan 8.230 nan 0.000 0.433 274 L N -0.070 121.236 121.223 0.139 0.000 2.042 274 L HA -0.247 4.093 4.340 0.000 0.000 0.210 274 L C 2.579 179.541 176.870 0.153 0.000 1.076 274 L CA 2.358 57.286 54.840 0.146 0.000 0.749 274 L CB -0.976 41.155 42.059 0.120 0.000 0.893 274 L HN 0.653 nan 8.230 nan 0.000 0.432 275 Q N -1.876 118.010 119.800 0.143 0.000 2.167 275 Q HA -0.259 4.082 4.340 0.000 0.000 0.202 275 Q C 2.096 178.181 176.000 0.141 0.000 0.970 275 Q CA 1.915 57.793 55.803 0.125 0.000 0.855 275 Q CB -0.491 28.312 28.738 0.108 0.000 0.911 275 Q HN 0.686 nan 8.270 nan 0.000 0.438 276 W N -0.226 121.070 121.300 -0.006 0.000 2.379 276 W HA -0.167 4.493 4.660 0.000 0.000 0.307 276 W C 1.948 178.462 176.519 -0.009 0.000 1.200 276 W CA 1.490 58.815 57.345 -0.034 0.000 1.297 276 W CB -0.576 28.834 29.460 -0.084 0.000 1.140 276 W HN 0.041 nan 8.180 nan 0.000 0.507 277 V N 1.444 121.387 119.914 0.048 0.000 2.343 277 V HA -0.284 3.836 4.120 0.000 0.000 0.247 277 V C 2.470 178.510 176.094 -0.090 0.000 1.051 277 V CA 3.343 65.521 62.300 -0.203 0.000 1.036 277 V CB -1.178 30.693 31.823 0.080 0.000 0.654 277 V HN 0.460 nan 8.190 nan 0.000 0.451 278 T N -2.744 111.835 114.554 0.041 0.000 2.833 278 T HA -0.160 4.190 4.350 0.000 0.000 0.269 278 T C 1.861 176.551 174.700 -0.018 0.000 1.054 278 T CA 1.824 63.983 62.100 0.098 0.000 1.135 278 T CB -0.630 68.312 68.868 0.123 0.000 0.869 278 T HN 0.464 nan 8.240 nan 0.000 0.466 279 S N 0.877 116.512 115.700 -0.108 0.000 2.515 279 S HA 0.108 4.579 4.470 0.000 0.000 0.231 279 S C 1.929 176.380 174.600 -0.249 0.000 0.987 279 S CA 0.028 58.136 58.200 -0.152 0.000 0.936 279 S CB -0.174 62.942 63.200 -0.140 0.000 0.766 279 S HN 0.402 nan 8.310 nan 0.000 0.528 280 R N 1.297 121.602 120.500 -0.325 0.000 2.299 280 R HA 0.142 4.482 4.340 0.000 0.000 0.197 280 R C 0.887 177.031 176.300 -0.259 0.000 0.971 280 R CA 0.098 56.002 56.100 -0.327 0.000 1.030 280 R CB -0.354 29.662 30.300 -0.473 0.000 0.932 280 R HN 0.520 nan 8.270 nan 0.000 0.477 281 Q N 0.990 120.511 119.800 -0.465 0.000 2.286 281 Q HA 0.139 4.479 4.340 0.000 0.000 0.257 281 Q C -0.505 175.229 176.000 -0.444 0.000 0.941 281 Q CA -0.272 54.961 55.803 -0.950 0.000 0.912 281 Q CB 0.773 28.862 28.738 -1.081 0.000 1.192 281 Q HN -0.158 nan 8.270 nan 0.000 0.410 282 M N 4.517 123.892 119.600 -0.376 0.000 2.184 282 M HA 0.098 4.578 4.480 0.000 0.000 0.351 282 M C 1.098 177.345 176.300 -0.088 0.000 1.395 282 M CA 0.403 55.598 55.300 -0.175 0.000 1.117 282 M CB 0.505 33.023 32.600 -0.136 0.000 1.708 282 M HN 0.745 nan 8.290 nan 0.000 0.468 283 R N 1.675 122.163 120.500 -0.021 0.000 2.105 283 R HA -0.185 4.155 4.340 0.000 0.000 0.239 283 R C 1.480 177.850 176.300 0.116 0.000 1.135 283 R CA 1.657 57.782 56.100 0.043 0.000 0.967 283 R CB -0.512 29.808 30.300 0.032 0.000 0.861 283 R HN 0.532 nan 8.270 nan 0.000 0.442 284 F N 1.901 121.841 119.950 -0.017 0.000 2.148 284 F HA 0.109 4.636 4.527 0.000 0.000 0.285 284 F C 1.907 177.898 175.800 0.319 0.000 1.092 284 F CA 1.220 59.238 58.000 0.031 0.000 1.218 284 F CB -0.083 38.903 39.000 -0.023 0.000 1.059 284 F HN -0.113 nan 8.300 nan 0.000 0.490 285 E N 0.252 120.533 120.200 0.135 0.000 2.085 285 E HA 0.006 4.356 4.350 0.000 0.000 0.194 285 E C 1.897 178.534 176.600 0.061 0.000 0.994 285 E CA 1.739 58.165 56.400 0.044 0.000 0.801 285 E CB -0.742 28.905 29.700 -0.088 0.000 0.743 285 E HN 0.658 nan 8.360 nan 0.000 0.453 286 G N -0.693 108.081 108.800 -0.043 0.000 2.279 286 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 286 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 286 G C 0.640 175.452 174.900 -0.146 0.000 1.015 286 G CA 0.001 45.088 45.100 -0.020 0.000 0.621 286 G HN 0.657 nan 8.290 nan 0.000 0.506 287 G N -0.559 107.977 108.800 -0.440 0.000 2.510 287 G HA2 0.629 4.590 3.960 0.000 0.000 0.280 287 G HA3 0.629 4.590 3.960 0.000 0.000 0.280 287 G C -0.451 174.252 174.900 -0.328 0.000 1.386 287 G CA -0.688 44.163 45.100 -0.414 0.000 1.047 287 G HN 0.295 nan 8.290 nan 0.000 0.527 288 F N -0.819 119.041 119.950 -0.150 0.000 2.541 288 F HA 0.459 4.986 4.527 0.000 0.000 0.331 288 F C 0.641 176.424 175.800 -0.029 0.000 1.057 288 F CA -0.660 57.276 58.000 -0.106 0.000 0.975 288 F CB 2.100 41.041 39.000 -0.098 0.000 1.246 288 F HN 0.526 nan 8.300 nan 0.000 0.484 289 Q N 0.005 119.849 119.800 0.073 0.000 2.297 289 Q HA 0.620 4.960 4.340 0.000 0.000 0.269 289 Q C 0.266 176.013 176.000 -0.422 0.000 1.051 289 Q CA -0.716 55.068 55.803 -0.033 0.000 0.869 289 Q CB 1.901 30.581 28.738 -0.096 0.000 1.346 289 Q HN 0.804 nan 8.270 nan 0.000 0.457 290 G N 0.946 109.262 108.800 -0.807 0.000 2.551 290 G HA2 0.060 4.020 3.960 0.000 0.000 0.216 290 G HA3 0.060 4.020 3.960 0.000 0.000 0.216 290 G C 0.137 174.476 174.900 -0.934 0.000 1.137 290 G CA 0.110 44.279 45.100 -1.552 0.000 0.798 290 G HN 0.684 nan 8.290 nan 0.000 0.536 291 R N -2.223 118.005 120.500 -0.453 0.000 2.690 291 R HA 0.393 4.733 4.340 0.000 0.000 0.269 291 R C -1.225 175.019 176.300 -0.093 0.000 1.037 291 R CA -0.941 55.062 56.100 -0.163 0.000 0.877 291 R CB 0.017 30.298 30.300 -0.031 0.000 1.255 291 R HN -0.042 nan 8.270 nan 0.000 0.467 292 C N 2.437 121.729 119.300 -0.013 0.000 2.538 292 C HA 0.043 4.503 4.460 0.000 0.000 0.408 292 C C 0.733 175.733 174.990 0.017 0.000 1.421 292 C CA 1.190 60.201 59.018 -0.011 0.000 1.642 292 C CB -1.328 26.443 27.740 0.052 0.000 2.553 292 C HN 0.979 nan 8.230 nan 0.000 0.604 293 N N 2.355 121.056 118.700 0.000 0.000 2.741 293 N HA -0.124 4.617 4.740 0.000 0.000 0.250 293 N C -0.442 175.081 175.510 0.022 0.000 1.115 293 N CA 1.192 54.252 53.050 0.016 0.000 0.724 293 N CB -0.467 38.044 38.487 0.040 0.000 1.090 293 N HN 0.743 nan 8.380 nan 0.000 0.558 294 K N -0.062 120.343 120.400 0.009 0.000 2.312 294 K HA 0.557 4.877 4.320 0.000 0.000 0.236 294 K C 0.659 177.278 176.600 0.031 0.000 1.079 294 K CA -0.661 55.645 56.287 0.032 0.000 0.900 294 K CB 0.949 33.475 32.500 0.042 0.000 1.297 294 K HN -0.006 nan 8.250 nan 0.000 0.498 295 L N 0.916 122.179 121.223 0.066 0.000 2.399 295 L HA 0.315 4.655 4.340 0.000 0.000 0.266 295 L C 0.773 177.707 176.870 0.106 0.000 1.114 295 L CA -0.933 53.951 54.840 0.074 0.000 0.804 295 L CB 1.111 43.219 42.059 0.083 0.000 1.146 295 L HN 0.208 nan 8.230 nan 0.000 0.451 296 V N 1.611 121.565 119.914 0.066 0.000 2.999 296 V HA 0.115 4.235 4.120 0.000 0.000 0.307 296 V C -0.501 175.692 176.094 0.165 0.000 1.084 296 V CA 0.473 62.803 62.300 0.050 0.000 1.155 296 V CB 1.337 33.074 31.823 -0.143 0.000 0.975 296 V HN 0.911 nan 8.190 nan 0.000 0.490 297 D N 3.038 123.587 120.400 0.248 0.000 2.861 297 D HA 0.338 4.978 4.640 0.000 0.000 0.216 297 D C 0.734 177.190 176.300 0.260 0.000 1.323 297 D CA 0.193 54.342 54.000 0.248 0.000 0.917 297 D CB 1.589 42.485 40.800 0.160 0.000 1.582 297 D HN 0.627 nan 8.370 nan 0.000 0.576 298 G N 1.939 110.946 108.800 0.345 0.000 2.507 298 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 298 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 298 G C 1.730 176.726 174.900 0.160 0.000 1.119 298 G CA 1.415 46.713 45.100 0.330 0.000 0.751 298 G HN 0.752 nan 8.290 nan 0.000 0.574 299 C N -1.608 117.720 119.300 0.045 0.000 2.432 299 C HA 0.166 4.627 4.460 0.000 0.000 0.280 299 C C 2.294 177.217 174.990 -0.110 0.000 1.353 299 C CA 0.075 58.988 59.018 -0.175 0.000 1.766 299 C CB -1.567 25.922 27.740 -0.418 0.000 1.924 299 C HN 0.468 nan 8.230 nan 0.000 0.509 300 Y N 1.985 122.390 120.300 0.176 0.000 2.632 300 Y HA -0.011 4.539 4.550 0.000 0.000 0.301 300 Y C 2.585 178.427 175.900 -0.097 0.000 1.172 300 Y CA 0.387 58.556 58.100 0.115 0.000 1.328 300 Y CB -0.259 38.279 38.460 0.130 0.000 1.016 300 Y HN 0.337 nan 8.280 nan 0.000 0.529 301 S N -0.223 115.526 115.700 0.081 0.000 2.474 301 S HA -0.135 4.335 4.470 0.000 0.000 0.235 301 S C 1.356 175.863 174.600 -0.155 0.000 0.997 301 S CA 0.952 59.154 58.200 0.002 0.000 0.949 301 S CB -0.204 63.079 63.200 0.138 0.000 0.766 301 S HN 0.571 nan 8.310 nan 0.000 0.517 302 F N -0.085 119.682 119.950 -0.306 0.000 2.480 302 F HA 0.260 4.787 4.527 0.000 0.000 0.280 302 F C 1.417 176.952 175.800 -0.442 0.000 1.002 302 F CA -0.291 57.460 58.000 -0.415 0.000 1.325 302 F CB -0.539 38.159 39.000 -0.502 0.000 1.134 302 F HN 0.125 nan 8.300 nan 0.000 0.646 303 W N 1.282 122.398 121.300 -0.307 0.000 2.318 303 W HA -0.228 4.432 4.660 0.000 0.000 0.313 303 W C 2.384 178.705 176.519 -0.331 0.000 1.221 303 W CA 1.178 58.309 57.345 -0.357 0.000 1.266 303 W CB -0.445 29.017 29.460 0.003 0.000 1.150 303 W HN 0.081 nan 8.180 nan 0.000 0.496 304 Q N -0.207 119.476 119.800 -0.194 0.000 2.084 304 Q HA 0.017 4.358 4.340 0.000 0.000 0.194 304 Q C 2.468 177.994 176.000 -0.789 0.000 0.969 304 Q CA 1.472 56.993 55.803 -0.469 0.000 0.829 304 Q CB -1.356 26.992 28.738 -0.650 0.000 0.904 304 Q HN 0.279 nan 8.270 nan 0.000 0.464 305 A N 1.108 123.163 122.820 -1.274 0.000 2.019 305 A HA -0.078 4.242 4.320 0.000 0.000 0.219 305 A C 2.206 179.377 177.584 -0.687 0.000 1.164 305 A CA 1.672 52.955 52.037 -1.258 0.000 0.644 305 A CB -0.983 17.141 19.000 -1.460 0.000 0.805 305 A HN 0.452 nan 8.150 nan 0.000 0.449 306 G N -0.530 107.869 108.800 -0.668 0.000 2.509 306 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 306 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 306 G C 1.376 176.100 174.900 -0.294 0.000 1.124 306 G CA 0.803 45.539 45.100 -0.606 0.000 0.776 306 G HN 0.468 nan 8.290 nan 0.000 0.547 307 L N 0.049 121.145 121.223 -0.211 0.000 2.217 307 L HA 0.052 4.392 4.340 0.000 0.000 0.211 307 L C 2.549 179.377 176.870 -0.070 0.000 1.107 307 L CA -0.075 54.715 54.840 -0.083 0.000 0.783 307 L CB -0.182 41.869 42.059 -0.013 0.000 0.919 307 L HN 0.101 nan 8.230 nan 0.000 0.442 308 L N 0.197 121.370 121.223 -0.085 0.000 2.017 308 L HA -0.120 4.220 4.340 0.000 0.000 0.208 308 L C 0.027 176.859 176.870 -0.064 0.000 1.073 308 L CA 2.203 57.078 54.840 0.058 0.000 0.745 308 L CB -2.529 39.711 42.059 0.302 0.000 0.894 308 L HN 0.178 nan 8.230 nan 0.000 0.432 309 P HA -0.099 nan 4.420 nan 0.000 0.221 309 P C 2.197 179.400 177.300 -0.162 0.000 1.150 309 P CA 0.980 63.607 63.100 -0.788 0.000 0.800 309 P CB 0.140 31.149 31.700 -1.152 0.000 0.787 310 L N -1.649 119.510 121.223 -0.107 0.000 2.044 310 L HA -0.109 4.232 4.340 0.000 0.000 0.205 310 L C 2.353 179.250 176.870 0.045 0.000 1.075 310 L CA 1.228 56.051 54.840 -0.028 0.000 0.747 310 L CB -0.892 41.123 42.059 -0.074 0.000 0.903 310 L HN -0.049 nan 8.230 nan 0.000 0.435 311 L N -1.069 120.197 121.223 0.070 0.000 2.093 311 L HA -0.230 4.110 4.340 0.000 0.000 0.208 311 L C 2.593 179.566 176.870 0.172 0.000 1.085 311 L CA 1.068 55.972 54.840 0.107 0.000 0.755 311 L CB -0.587 41.543 42.059 0.118 0.000 0.904 311 L HN 0.302 nan 8.230 nan 0.000 0.435 312 H N 0.166 119.345 119.070 0.182 0.000 2.353 312 H HA -0.198 4.358 4.556 0.000 0.000 0.300 312 H C 2.482 177.949 175.328 0.232 0.000 1.090 312 H CA 1.837 58.057 56.048 0.287 0.000 1.327 312 H CB 0.162 30.238 29.762 0.524 0.000 1.383 312 H HN 0.088 nan 8.280 nan 0.000 0.508 313 R N -0.048 120.633 120.500 0.302 0.000 2.115 313 R HA -0.025 4.315 4.340 0.000 0.000 0.226 313 R C 2.211 178.597 176.300 0.143 0.000 1.100 313 R CA 0.983 57.201 56.100 0.198 0.000 0.980 313 R CB -0.214 30.164 30.300 0.130 0.000 0.875 313 R HN 0.384 nan 8.270 nan 0.000 0.445 314 A N 1.227 124.113 122.820 0.110 0.000 1.872 314 A HA -0.045 4.276 4.320 0.000 0.000 0.214 314 A C 2.164 179.793 177.584 0.075 0.000 1.187 314 A CA 0.862 52.945 52.037 0.078 0.000 0.614 314 A CB -0.417 18.613 19.000 0.051 0.000 0.826 314 A HN 0.311 nan 8.150 nan 0.000 0.442 315 L N -1.313 119.950 121.223 0.068 0.000 2.056 315 L HA -0.187 4.153 4.340 0.000 0.000 0.207 315 L C 2.731 179.625 176.870 0.040 0.000 1.078 315 L CA 1.545 56.407 54.840 0.038 0.000 0.749 315 L CB -0.742 41.326 42.059 0.015 0.000 0.901 315 L HN 0.582 nan 8.230 nan 0.000 0.433 316 H N 0.653 119.697 119.070 -0.044 0.000 2.387 316 H HA -0.154 4.403 4.556 0.000 0.000 0.299 316 H C 2.049 177.385 175.328 0.013 0.000 1.099 316 H CA 1.571 57.605 56.048 -0.024 0.000 1.315 316 H CB 0.339 30.099 29.762 -0.004 0.000 1.380 316 H HN 0.328 nan 8.280 nan 0.000 0.513 317 A N 0.518 123.447 122.820 0.182 0.000 2.015 317 A HA -0.137 4.184 4.320 0.000 0.000 0.219 317 A C 2.254 179.861 177.584 0.039 0.000 1.163 317 A CA 1.284 53.397 52.037 0.127 0.000 0.646 317 A CB -0.323 18.743 19.000 0.111 0.000 0.806 317 A HN 0.546 nan 8.150 nan 0.000 0.448 318 Q N -1.689 118.120 119.800 0.015 0.000 2.403 318 Q HA 0.271 4.611 4.340 0.000 0.000 0.203 318 Q C 0.944 176.919 176.000 -0.041 0.000 0.932 318 Q CA 0.336 56.135 55.803 -0.006 0.000 0.945 318 Q CB 0.193 28.933 28.738 0.003 0.000 1.045 318 Q HN 0.841 nan 8.270 nan 0.000 0.511 319 G N 1.702 110.444 108.800 -0.097 0.000 2.147 319 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 319 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 319 G C -0.333 174.494 174.900 -0.122 0.000 1.005 319 G CA 0.126 45.137 45.100 -0.147 0.000 0.713 319 G HN 0.386 nan 8.290 nan 0.000 0.515 320 D N 0.871 121.212 120.400 -0.099 0.000 2.451 320 D HA 0.172 4.812 4.640 0.000 0.000 0.254 320 D C 0.004 176.263 176.300 -0.067 0.000 1.204 320 D CA -0.402 53.562 54.000 -0.060 0.000 0.896 320 D CB 1.139 41.917 40.800 -0.037 0.000 1.136 320 D HN 0.280 nan 8.370 nan 0.000 0.499 321 P HA 0.077 nan 4.420 nan 0.000 0.251 321 P C 0.598 177.896 177.300 -0.003 0.000 1.223 321 P CA 0.080 63.163 63.100 -0.028 0.000 0.796 321 P CB 0.466 32.152 31.700 -0.023 0.000 1.068 322 A N -0.004 122.817 122.820 0.002 0.000 2.178 322 A HA 0.157 4.477 4.320 0.000 0.000 0.211 322 A C 1.252 178.856 177.584 0.033 0.000 1.157 322 A CA -0.122 51.924 52.037 0.015 0.000 0.780 322 A CB -0.801 18.208 19.000 0.016 0.000 0.828 322 A HN 0.135 nan 8.150 nan 0.000 0.476 323 L N 1.264 122.508 121.223 0.035 0.000 2.540 323 L HA 0.034 4.375 4.340 0.000 0.000 0.276 323 L C 1.160 178.121 176.870 0.152 0.000 1.212 323 L CA -0.260 54.626 54.840 0.076 0.000 0.893 323 L CB 0.441 42.465 42.059 -0.059 0.000 1.138 323 L HN 0.314 nan 8.230 nan 0.000 0.491 324 S N 2.940 118.746 115.700 0.176 0.000 2.569 324 S HA 0.082 4.552 4.470 0.000 0.000 0.274 324 S C 0.932 175.576 174.600 0.073 0.000 1.353 324 S CA -0.334 57.898 58.200 0.053 0.000 1.023 324 S CB 0.576 63.731 63.200 -0.075 0.000 0.876 324 S HN 0.592 nan 8.310 nan 0.000 0.540 325 M N 2.531 122.079 119.600 -0.087 0.000 2.333 325 M HA 0.154 4.634 4.480 0.000 0.000 0.257 325 M C 1.179 177.279 176.300 -0.332 0.000 1.078 325 M CA 0.306 55.588 55.300 -0.030 0.000 1.005 325 M CB -0.346 32.256 32.600 0.002 0.000 1.444 325 M HN 0.824 nan 8.290 nan 0.000 0.496 326 S N -2.278 112.905 115.700 -0.862 0.000 2.684 326 S HA 0.233 4.703 4.470 0.000 0.000 0.268 326 S C 0.146 173.704 174.600 -1.736 0.000 1.075 326 S CA -0.393 57.101 58.200 -1.176 0.000 1.184 326 S CB 0.582 63.276 63.200 -0.844 0.000 1.129 326 S HN 0.424 nan 8.310 nan 0.000 0.630 327 H N -0.912 117.248 119.070 -1.516 0.000 2.895 327 H HA 0.586 5.142 4.556 0.000 0.000 0.373 327 H C -1.383 173.547 175.328 -0.662 0.000 1.174 327 H CA -0.796 54.660 56.048 -0.987 0.000 1.144 327 H CB 0.735 30.195 29.762 -0.503 0.000 1.793 327 H HN 0.301 nan 8.280 nan 0.000 0.551 328 W N 1.887 123.143 121.300 -0.074 0.000 2.215 328 W HA 0.248 4.908 4.660 0.000 0.000 0.342 328 W C 0.560 177.088 176.519 0.015 0.000 1.237 328 W CA -0.711 56.678 57.345 0.073 0.000 1.283 328 W CB 0.600 30.101 29.460 0.067 0.000 1.131 328 W HN 0.341 nan 8.180 nan 0.000 0.606 329 M N 3.735 123.618 119.600 0.472 0.000 3.700 329 M HA 0.138 4.618 4.480 0.000 0.000 0.190 329 M C -1.151 175.389 176.300 0.400 0.000 1.422 329 M CA 0.340 55.835 55.300 0.325 0.000 1.646 329 M CB -1.148 31.634 32.600 0.304 0.000 1.154 329 M HN 0.310 nan 8.290 nan 0.000 0.506 330 F N -3.496 116.604 119.950 0.250 0.000 2.693 330 F HA 0.365 4.892 4.527 0.000 0.000 0.309 330 F C -0.778 175.137 175.800 0.191 0.000 1.129 330 F CA -1.546 56.602 58.000 0.247 0.000 0.948 330 F CB 0.808 40.056 39.000 0.415 0.000 1.315 330 F HN -0.010 nan 8.300 nan 0.000 0.447 331 H N 2.523 121.743 119.070 0.251 0.000 3.289 331 H HA 0.173 4.729 4.556 0.000 0.000 0.248 331 H C 0.985 176.377 175.328 0.108 0.000 1.175 331 H CA 0.608 56.665 56.048 0.016 0.000 1.496 331 H CB 0.802 30.510 29.762 -0.090 0.000 1.571 331 H HN 0.766 nan 8.280 nan 0.000 0.495 332 Q N 2.711 122.436 119.800 -0.126 0.000 2.050 332 Q HA -0.265 4.076 4.340 0.000 0.000 0.202 332 Q C 2.190 178.319 176.000 0.215 0.000 0.980 332 Q CA 1.769 57.582 55.803 0.018 0.000 0.840 332 Q CB 0.051 28.719 28.738 -0.116 0.000 0.898 332 Q HN 0.779 nan 8.270 nan 0.000 0.424 333 Q N 0.258 120.152 119.800 0.158 0.000 2.030 333 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 333 Q C 2.032 178.151 176.000 0.199 0.000 0.986 333 Q CA 1.631 57.536 55.803 0.170 0.000 0.843 333 Q CB -0.226 28.581 28.738 0.114 0.000 0.904 333 Q HN 0.390 nan 8.270 nan 0.000 0.420 334 A N 0.700 123.655 122.820 0.224 0.000 1.933 334 A HA -0.182 4.138 4.320 0.000 0.000 0.218 334 A C 1.997 179.695 177.584 0.190 0.000 1.175 334 A CA 1.417 53.471 52.037 0.028 0.000 0.628 334 A CB -0.748 18.072 19.000 -0.300 0.000 0.814 334 A HN 0.513 nan 8.150 nan 0.000 0.444 335 L N -0.300 121.107 121.223 0.305 0.000 2.093 335 L HA -0.161 4.180 4.340 0.000 0.000 0.208 335 L C 2.384 179.451 176.870 0.328 0.000 1.085 335 L CA 2.124 57.188 54.840 0.374 0.000 0.755 335 L CB -0.579 41.800 42.059 0.534 0.000 0.904 335 L HN 0.495 nan 8.230 nan 0.000 0.435 336 Q N -0.744 119.213 119.800 0.261 0.000 2.123 336 Q HA -0.180 4.160 4.340 0.000 0.000 0.199 336 Q C 2.043 178.130 176.000 0.145 0.000 0.966 336 Q CA 1.672 57.583 55.803 0.179 0.000 0.845 336 Q CB -0.061 28.755 28.738 0.130 0.000 0.907 336 Q HN 0.636 nan 8.270 nan 0.000 0.439 337 E N -0.113 120.176 120.200 0.147 0.000 2.072 337 E HA -0.212 4.139 4.350 0.000 0.000 0.191 337 E C 1.696 178.419 176.600 0.205 0.000 0.985 337 E CA 0.980 57.452 56.400 0.120 0.000 0.801 337 E CB -0.149 29.576 29.700 0.042 0.000 0.750 337 E HN 0.324 nan 8.360 nan 0.000 0.452 338 Y N 1.669 122.065 120.300 0.159 0.000 2.114 338 Y HA -0.224 4.327 4.550 0.000 0.000 0.284 338 Y C 1.972 177.949 175.900 0.128 0.000 1.143 338 Y CA 1.483 59.689 58.100 0.177 0.000 1.135 338 Y CB -0.272 38.279 38.460 0.152 0.000 0.980 338 Y HN -0.070 nan 8.280 nan 0.000 0.499 339 I N -0.295 120.288 120.570 0.021 0.000 2.127 339 I HA -0.352 3.818 4.170 0.000 0.000 0.241 339 I C 2.382 178.448 176.117 -0.084 0.000 1.075 339 I CA 1.623 62.878 61.300 -0.076 0.000 1.334 339 I CB -0.591 37.449 38.000 0.068 0.000 1.040 339 I HN 0.252 nan 8.210 nan 0.000 0.405 340 L N -0.356 120.869 121.223 0.002 0.000 2.056 340 L HA -0.190 4.150 4.340 0.000 0.000 0.207 340 L C 2.580 179.466 176.870 0.027 0.000 1.078 340 L CA 1.418 56.272 54.840 0.023 0.000 0.749 340 L CB -0.362 41.725 42.059 0.046 0.000 0.901 340 L HN 0.284 nan 8.230 nan 0.000 0.433 341 M N -1.848 117.779 119.600 0.046 0.000 2.394 341 M HA -0.077 4.403 4.480 0.000 0.000 0.266 341 M C 1.905 178.195 176.300 -0.016 0.000 1.098 341 M CA 0.942 56.304 55.300 0.103 0.000 1.149 341 M CB -0.007 32.754 32.600 0.268 0.000 1.369 341 M HN 0.343 nan 8.290 nan 0.000 0.450 342 C N -1.515 117.676 119.300 -0.180 0.000 3.019 342 C HA 0.157 4.617 4.460 0.000 0.000 0.295 342 C C 1.884 176.673 174.990 -0.335 0.000 1.256 342 C CA -0.480 58.351 59.018 -0.312 0.000 1.706 342 C CB -0.470 26.962 27.740 -0.514 0.000 2.153 342 C HN 0.574 nan 8.230 nan 0.000 0.618 343 C N 0.990 120.099 119.300 -0.319 0.000 3.000 343 C HA 0.212 4.672 4.460 0.000 0.000 0.286 343 C C 0.579 175.488 174.990 -0.135 0.000 1.343 343 C CA -0.208 58.670 59.018 -0.233 0.000 1.742 343 C CB -1.687 25.913 27.740 -0.234 0.000 2.200 343 C HN 0.605 nan 8.230 nan 0.000 0.621 344 Q N 0.224 119.975 119.800 -0.082 0.000 2.256 344 Q HA 0.356 4.697 4.340 0.000 0.000 0.257 344 Q C -0.584 175.403 176.000 -0.022 0.000 0.936 344 Q CA -0.090 55.714 55.803 0.002 0.000 0.903 344 Q CB 1.899 30.692 28.738 0.091 0.000 1.263 344 Q HN 0.418 nan 8.270 nan 0.000 0.440 345 C N 5.070 124.358 119.300 -0.020 0.000 2.325 345 C HA 0.324 4.784 4.460 0.000 0.000 0.347 345 C C -0.905 174.053 174.990 -0.054 0.000 1.263 345 C CA -2.046 56.925 59.018 -0.078 0.000 1.806 345 C CB 0.114 27.759 27.740 -0.159 0.000 2.405 345 C HN 0.752 nan 8.230 nan 0.000 0.537 346 P HA -0.134 nan 4.420 nan 0.000 0.218 346 P C 1.088 178.342 177.300 -0.077 0.000 1.146 346 P CA 2.106 65.169 63.100 -0.063 0.000 0.813 346 P CB 0.045 31.713 31.700 -0.053 0.000 0.778 347 A N -0.636 122.133 122.820 -0.085 0.000 2.206 347 A HA 0.428 4.748 4.320 0.000 0.000 0.211 347 A C 1.095 178.626 177.584 -0.088 0.000 1.158 347 A CA 0.840 52.831 52.037 -0.077 0.000 0.761 347 A CB -0.901 18.052 19.000 -0.078 0.000 0.801 347 A HN 0.421 nan 8.150 nan 0.000 0.473 348 G N -2.745 105.986 108.800 -0.115 0.000 2.742 348 G HA2 0.549 4.510 3.960 0.000 0.000 0.686 348 G HA3 0.549 4.510 3.960 0.000 0.000 0.686 348 G C 0.296 175.037 174.900 -0.266 0.000 1.220 348 G CA -0.223 44.852 45.100 -0.041 0.000 0.783 348 G HN 2.395 nan 8.290 nan 0.000 0.646 349 G N -0.850 108.024 108.800 0.123 0.000 2.663 349 G HA2 0.396 4.356 3.960 0.000 0.000 0.686 349 G HA3 0.396 4.356 3.960 0.000 0.000 0.686 349 G C -0.690 174.068 174.900 -0.238 0.000 1.246 349 G CA 0.031 44.951 45.100 -0.301 0.000 0.795 349 G HN 1.637 nan 8.290 nan 0.000 0.627 350 L N -0.030 121.054 121.223 -0.233 0.000 2.271 350 L HA 0.990 5.330 4.340 0.000 0.000 0.265 350 L C 0.452 177.241 176.870 -0.135 0.000 1.013 350 L CA -0.911 53.815 54.840 -0.189 0.000 0.820 350 L CB 1.787 43.718 42.059 -0.213 0.000 1.352 350 L HN 1.051 nan 8.230 nan 0.000 0.443 351 L N -3.489 117.653 121.223 -0.134 0.000 2.654 351 L HA 0.654 4.994 4.340 0.000 0.000 0.257 351 L C 0.368 177.116 176.870 -0.204 0.000 1.093 351 L CA -0.700 54.011 54.840 -0.215 0.000 0.903 351 L CB 0.343 42.255 42.059 -0.245 0.000 1.520 351 L HN 0.432 nan 8.230 nan 0.000 0.402 352 D N 0.383 120.509 120.400 -0.456 0.000 2.106 352 D HA -0.121 4.519 4.640 0.000 0.000 0.194 352 D C -0.048 176.263 176.300 0.019 0.000 0.988 352 D CA 2.377 56.262 54.000 -0.192 0.000 0.845 352 D CB 0.329 40.969 40.800 -0.266 0.000 0.990 352 D HN 0.709 nan 8.370 nan 0.000 0.448 353 K N -1.139 119.242 120.400 -0.032 0.000 2.548 353 K HA 0.489 4.809 4.320 0.000 0.000 0.282 353 K C -2.842 173.722 176.600 -0.059 0.000 1.006 353 K CA -1.650 54.654 56.287 0.027 0.000 0.892 353 K CB 1.965 34.536 32.500 0.118 0.000 1.499 353 K HN -0.164 nan 8.250 nan 0.000 0.433 354 P HA -0.029 nan 4.420 nan 0.000 0.265 354 P C 0.484 177.742 177.300 -0.070 0.000 1.193 354 P CA 1.427 64.475 63.100 -0.088 0.000 0.765 354 P CB 0.637 32.278 31.700 -0.098 0.000 0.823 355 G N 1.669 110.422 108.800 -0.078 0.000 2.232 355 G HA2 -0.164 3.797 3.960 0.000 0.000 0.226 355 G HA3 -0.164 3.797 3.960 0.000 0.000 0.226 355 G C 0.101 174.958 174.900 -0.072 0.000 0.996 355 G CA -0.254 44.806 45.100 -0.067 0.000 0.626 355 G HN 0.539 nan 8.290 nan 0.000 0.509 356 K N 1.229 121.574 120.400 -0.091 0.000 2.090 356 K HA 0.717 5.037 4.320 0.000 0.000 0.249 356 K C 0.358 176.882 176.600 -0.126 0.000 0.995 356 K CA -0.347 55.874 56.287 -0.110 0.000 0.914 356 K CB 1.126 33.538 32.500 -0.148 0.000 1.057 356 K HN 0.197 nan 8.250 nan 0.000 0.462 357 S N 1.081 116.707 115.700 -0.124 0.000 2.586 357 S HA 0.263 4.733 4.470 0.000 0.000 0.274 357 S C 0.357 174.865 174.600 -0.153 0.000 1.281 357 S CA -0.835 57.292 58.200 -0.122 0.000 1.035 357 S CB 0.786 63.931 63.200 -0.093 0.000 0.962 357 S HN 0.503 nan 8.310 nan 0.000 0.512 358 R N 0.817 121.218 120.500 -0.164 0.000 2.707 358 R HA 0.523 4.863 4.340 0.000 0.000 0.270 358 R C -0.991 175.244 176.300 -0.107 0.000 1.083 358 R CA -0.474 55.511 56.100 -0.193 0.000 1.182 358 R CB -0.094 30.001 30.300 -0.342 0.000 1.084 358 R HN 0.754 nan 8.270 nan 0.000 0.528 359 D N -0.608 119.761 120.400 -0.052 0.000 2.683 359 D HA 0.104 4.745 4.640 0.000 0.000 0.246 359 D C -0.462 175.844 176.300 0.010 0.000 1.238 359 D CA -0.811 53.207 54.000 0.030 0.000 0.759 359 D CB 0.118 40.983 40.800 0.108 0.000 1.349 359 D HN 0.383 nan 8.370 nan 0.000 0.426 360 F N -0.523 119.570 119.950 0.238 0.000 2.293 360 F HA -0.031 4.496 4.527 0.000 0.000 0.300 360 F C 1.957 177.577 175.800 -0.300 0.000 1.086 360 F CA 0.613 58.665 58.000 0.087 0.000 1.375 360 F CB -0.347 38.780 39.000 0.212 0.000 1.045 360 F HN 0.495 nan 8.300 nan 0.000 0.516 361 Y N 0.570 120.458 120.300 -0.688 0.000 2.114 361 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 361 Y C 2.416 177.980 175.900 -0.559 0.000 1.143 361 Y CA 2.039 59.362 58.100 -1.295 0.000 1.135 361 Y CB -0.958 36.799 38.460 -1.171 0.000 0.980 361 Y HN 0.048 nan 8.280 nan 0.000 0.499 362 H N -1.009 117.871 119.070 -0.316 0.000 2.457 362 H HA -0.073 4.483 4.556 0.000 0.000 0.294 362 H C 2.139 177.300 175.328 -0.278 0.000 1.064 362 H CA 1.825 57.696 56.048 -0.294 0.000 1.330 362 H CB -0.189 29.511 29.762 -0.103 0.000 1.395 362 H HN 0.334 nan 8.280 nan 0.000 0.541 363 T N -0.707 113.774 114.554 -0.122 0.000 2.737 363 T HA -0.217 4.133 4.350 0.000 0.000 0.265 363 T C 2.351 176.913 174.700 -0.230 0.000 1.038 363 T CA 1.281 63.305 62.100 -0.126 0.000 1.144 363 T CB -0.695 68.196 68.868 0.039 0.000 0.866 363 T HN 0.574 nan 8.240 nan 0.000 0.434 364 C N 0.698 119.794 119.300 -0.339 0.000 2.413 364 C HA -0.114 4.346 4.460 0.000 0.000 0.276 364 C C 2.336 176.898 174.990 -0.712 0.000 1.236 364 C CA 0.592 59.304 59.018 -0.511 0.000 1.735 364 C CB -1.450 25.906 27.740 -0.641 0.000 2.031 364 C HN 0.651 nan 8.230 nan 0.000 0.474 365 Y N -0.540 119.458 120.300 -0.503 0.000 2.420 365 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 365 Y C 2.848 178.557 175.900 -0.318 0.000 1.119 365 Y CA 1.165 58.939 58.100 -0.543 0.000 1.229 365 Y CB -0.539 37.415 38.460 -0.844 0.000 1.026 365 Y HN 0.373 nan 8.280 nan 0.000 0.554 366 C N -0.055 119.153 119.300 -0.153 0.000 2.446 366 C HA -0.129 4.331 4.460 0.000 0.000 0.277 366 C C 2.643 177.593 174.990 -0.067 0.000 1.275 366 C CA 0.953 59.933 59.018 -0.064 0.000 1.727 366 C CB -1.145 26.555 27.740 -0.067 0.000 2.010 366 C HN 0.524 nan 8.230 nan 0.000 0.486 367 L N 0.145 121.287 121.223 -0.135 0.000 2.109 367 L HA -0.098 4.242 4.340 0.000 0.000 0.207 367 L C 2.654 179.475 176.870 -0.082 0.000 1.086 367 L CA 1.199 55.969 54.840 -0.116 0.000 0.760 367 L CB -0.636 41.321 42.059 -0.170 0.000 0.910 367 L HN 0.273 nan 8.230 nan 0.000 0.437 368 S N 0.192 115.815 115.700 -0.129 0.000 2.359 368 S HA -0.155 4.315 4.470 0.000 0.000 0.224 368 S C 2.026 176.713 174.600 0.144 0.000 1.035 368 S CA 1.408 59.580 58.200 -0.047 0.000 1.018 368 S CB -0.648 62.361 63.200 -0.317 0.000 0.876 368 S HN 0.609 nan 8.310 nan 0.000 0.448 369 G N 1.490 110.374 108.800 0.139 0.000 2.422 369 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 369 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 369 G C 1.375 176.371 174.900 0.160 0.000 1.146 369 G CA 0.779 45.975 45.100 0.160 0.000 0.769 369 G HN 0.403 nan 8.290 nan 0.000 0.547 370 L N 1.168 122.460 121.223 0.114 0.000 2.046 370 L HA -0.002 4.338 4.340 0.000 0.000 0.208 370 L C 2.864 179.799 176.870 0.107 0.000 1.077 370 L CA 2.442 57.348 54.840 0.109 0.000 0.747 370 L CB -0.965 41.127 42.059 0.054 0.000 0.896 370 L HN 0.229 nan 8.230 nan 0.000 0.432 371 S N -0.656 115.110 115.700 0.110 0.000 2.353 371 S HA -0.179 4.291 4.470 0.000 0.000 0.222 371 S C 2.057 176.797 174.600 0.232 0.000 1.035 371 S CA 1.579 59.872 58.200 0.154 0.000 1.025 371 S CB -0.318 62.999 63.200 0.196 0.000 0.902 371 S HN 0.420 nan 8.310 nan 0.000 0.440 372 I N 2.120 122.856 120.570 0.276 0.000 2.118 372 I HA -0.183 3.987 4.170 0.000 0.000 0.241 372 I C 2.830 179.235 176.117 0.480 0.000 1.070 372 I CA 1.673 63.172 61.300 0.330 0.000 1.327 372 I CB -1.915 36.203 38.000 0.195 0.000 1.034 372 I HN 0.400 nan 8.210 nan 0.000 0.405 373 A N 0.561 123.656 122.820 0.460 0.000 2.125 373 A HA -0.198 4.123 4.320 0.000 0.000 0.219 373 A C 2.058 179.779 177.584 0.227 0.000 1.156 373 A CA 1.592 53.931 52.037 0.503 0.000 0.671 373 A CB -0.597 18.706 19.000 0.506 0.000 0.794 373 A HN 0.761 nan 8.150 nan 0.000 0.459 374 Q N -1.880 117.961 119.800 0.069 0.000 2.281 374 Q HA 0.121 4.462 4.340 0.000 0.000 0.215 374 Q C -0.608 175.230 176.000 -0.270 0.000 0.867 374 Q CA -0.105 55.599 55.803 -0.165 0.000 0.940 374 Q CB 0.220 28.779 28.738 -0.298 0.000 1.111 374 Q HN 0.628 nan 8.270 nan 0.000 0.513 375 H N 0.428 119.617 119.070 0.199 0.000 2.708 375 H HA 0.335 4.891 4.556 0.000 0.000 0.320 375 H C -1.828 173.649 175.328 0.250 0.000 0.991 375 H CA -1.094 55.054 56.048 0.166 0.000 1.243 375 H CB 0.886 30.747 29.762 0.166 0.000 1.446 375 H HN 0.117 nan 8.280 nan 0.000 0.502 376 F N 1.898 121.792 119.950 -0.092 0.000 2.425 376 F HA 0.635 5.162 4.527 0.000 0.000 0.331 376 F C 0.012 175.624 175.800 -0.314 0.000 1.085 376 F CA -0.423 57.222 58.000 -0.592 0.000 1.028 376 F CB 1.867 40.351 39.000 -0.859 0.000 1.177 376 F HN 0.579 nan 8.300 nan 0.000 0.487 377 G N 2.282 110.178 108.800 -1.506 0.000 2.552 377 G HA2 0.422 4.382 3.960 0.000 0.000 0.288 377 G HA3 0.422 4.382 3.960 0.000 0.000 0.288 377 G C -1.868 172.498 174.900 -0.890 0.000 1.358 377 G CA -0.624 43.966 45.100 -0.850 0.000 1.305 377 G HN 0.748 nan 8.290 nan 0.000 0.602 378 S N 1.831 117.112 115.700 -0.699 0.000 2.279 378 S HA 0.590 5.060 4.470 0.000 0.000 0.176 378 S C 1.175 175.673 174.600 -0.170 0.000 1.554 378 S CA 0.912 58.904 58.200 -0.346 0.000 1.242 378 S CB -0.317 62.802 63.200 -0.134 0.000 1.163 378 S HN 2.481 nan 8.310 nan 0.000 0.449 379 G N 3.599 112.308 108.800 -0.151 0.000 3.377 379 G HA2 -0.313 3.648 3.960 0.000 0.000 0.304 379 G HA3 -0.313 3.648 3.960 0.000 0.000 0.304 379 G C 1.088 175.964 174.900 -0.040 0.000 1.366 379 G CA 0.287 45.338 45.100 -0.082 0.000 1.020 379 G HN 1.584 nan 8.290 nan 0.000 0.621 380 A N -0.540 122.275 122.820 -0.007 0.000 2.169 380 A HA 0.702 5.022 4.320 0.000 0.000 0.210 380 A C 1.184 178.773 177.584 0.010 0.000 1.168 380 A CA 1.657 53.699 52.037 0.008 0.000 0.813 380 A CB -0.011 19.006 19.000 0.028 0.000 0.861 380 A HN 0.589 nan 8.150 nan 0.000 0.481 381 M N -0.021 119.589 119.600 0.016 0.000 2.250 381 M HA 0.574 5.054 4.480 0.000 0.000 0.344 381 M C -0.732 175.576 176.300 0.013 0.000 1.150 381 M CA 0.008 55.338 55.300 0.050 0.000 1.147 381 M CB 0.892 33.580 32.600 0.147 0.000 1.498 381 M HN 0.154 nan 8.290 nan 0.000 0.461 382 L N 2.079 123.344 121.223 0.071 0.000 2.562 382 L HA 0.421 4.761 4.340 0.000 0.000 0.266 382 L C -1.516 175.449 176.870 0.157 0.000 0.949 382 L CA -0.642 54.236 54.840 0.064 0.000 0.879 382 L CB 2.001 44.068 42.059 0.014 0.000 1.278 382 L HN 0.686 nan 8.230 nan 0.000 0.404 383 H N 1.461 120.559 119.070 0.047 0.000 2.856 383 H HA 0.545 5.101 4.556 0.000 0.000 0.355 383 H C -1.725 173.566 175.328 -0.062 0.000 1.079 383 H CA -0.381 55.633 56.048 -0.056 0.000 1.240 383 H CB 1.874 31.506 29.762 -0.216 0.000 1.701 383 H HN 0.435 nan 8.280 nan 0.000 0.527 384 D N 2.826 122.906 120.400 -0.533 0.000 2.269 384 D HA 0.499 5.139 4.640 0.000 0.000 0.244 384 D C -0.715 175.266 176.300 -0.532 0.000 0.992 384 D CA -0.449 53.334 54.000 -0.362 0.000 0.894 384 D CB 2.466 43.201 40.800 -0.109 0.000 1.248 384 D HN 0.245 nan 8.370 nan 0.000 0.468 385 V N 1.571 121.303 119.914 -0.304 0.000 2.501 385 V HA 0.204 4.324 4.120 0.000 0.000 0.277 385 V C -0.618 175.401 176.094 -0.124 0.000 1.004 385 V CA -0.717 61.464 62.300 -0.198 0.000 0.862 385 V CB 1.722 33.471 31.823 -0.124 0.000 1.035 385 V HN 0.303 nan 8.190 nan 0.000 0.448 386 V N 5.474 125.329 119.914 -0.100 0.000 2.275 386 V HA 0.396 4.516 4.120 0.000 0.000 0.272 386 V C 0.412 176.484 176.094 -0.037 0.000 1.028 386 V CA -0.459 61.800 62.300 -0.069 0.000 0.810 386 V CB 1.211 32.998 31.823 -0.061 0.000 1.043 386 V HN 0.702 nan 8.190 nan 0.000 0.453 387 M N 3.081 122.670 119.600 -0.018 0.000 2.245 387 M HA 0.402 4.882 4.480 0.000 0.000 0.344 387 M C 1.133 177.427 176.300 -0.010 0.000 1.170 387 M CA 1.192 56.488 55.300 -0.008 0.000 1.135 387 M CB 0.044 32.651 32.600 0.013 0.000 1.574 387 M HN 0.913 nan 8.290 nan 0.000 0.452 388 G N 1.437 110.226 108.800 -0.018 0.000 2.645 388 G HA2 -0.144 3.817 3.960 0.000 0.000 0.239 388 G HA3 -0.144 3.817 3.960 0.000 0.000 0.239 388 G C -0.297 174.594 174.900 -0.016 0.000 1.331 388 G CA -0.359 44.729 45.100 -0.020 0.000 0.890 388 G HN 1.222 nan 8.290 nan 0.000 0.572 389 V N -1.627 118.280 119.914 -0.011 0.000 2.694 389 V HA 0.372 4.493 4.120 0.000 0.000 0.306 389 V C -0.355 175.735 176.094 -0.006 0.000 1.054 389 V CA 0.258 62.553 62.300 -0.008 0.000 1.161 389 V CB 0.666 32.486 31.823 -0.005 0.000 0.916 389 V HN 0.611 nan 8.190 nan 0.000 0.490 390 P HA -0.112 nan 4.420 nan 0.000 0.217 390 P C 1.193 178.494 177.300 0.001 0.000 1.148 390 P CA 1.406 64.502 63.100 -0.006 0.000 0.828 390 P CB 0.120 31.817 31.700 -0.006 0.000 0.783 391 E N -1.194 119.006 120.200 0.001 0.000 2.515 391 E HA -0.102 4.248 4.350 0.000 0.000 0.201 391 E C 1.420 178.027 176.600 0.012 0.000 1.071 391 E CA 0.443 56.845 56.400 0.004 0.000 0.880 391 E CB -0.922 28.777 29.700 -0.001 0.000 0.828 391 E HN 0.271 nan 8.360 nan 0.000 0.540 392 N N 0.059 118.765 118.700 0.011 0.000 2.459 392 N HA -0.066 4.674 4.740 0.000 0.000 0.181 392 N C 0.354 175.874 175.510 0.016 0.000 1.046 392 N CA 0.172 53.233 53.050 0.017 0.000 0.904 392 N CB 0.013 38.507 38.487 0.011 0.000 0.964 392 N HN 0.108 nan 8.380 nan 0.000 0.444 393 V N 2.084 122.008 119.914 0.016 0.000 2.617 393 V HA 0.004 4.124 4.120 0.000 0.000 0.304 393 V C 0.015 176.156 176.094 0.078 0.000 1.040 393 V CA 0.175 62.496 62.300 0.035 0.000 1.149 393 V CB -0.095 31.769 31.823 0.068 0.000 0.914 393 V HN 0.009 nan 8.190 nan 0.000 0.487 394 L N 5.627 126.924 121.223 0.124 0.000 2.304 394 L HA 0.559 4.899 4.340 0.000 0.000 0.268 394 L C 0.006 177.013 176.870 0.228 0.000 1.010 394 L CA -0.995 53.923 54.840 0.130 0.000 0.813 394 L CB 1.379 43.485 42.059 0.078 0.000 1.315 394 L HN 0.461 nan 8.230 nan 0.000 0.445 395 Q N 2.123 121.987 119.800 0.106 0.000 2.364 395 Q HA 0.216 4.556 4.340 0.000 0.000 0.267 395 Q C -2.223 173.833 176.000 0.095 0.000 0.999 395 Q CA -1.490 54.349 55.803 0.060 0.000 0.886 395 Q CB 0.584 29.333 28.738 0.019 0.000 1.243 395 Q HN 0.257 nan 8.270 nan 0.000 0.415 396 P HA 0.037 nan 4.420 nan 0.000 0.272 396 P C -0.462 176.933 177.300 0.157 0.000 1.230 396 P CA -0.104 63.041 63.100 0.076 0.000 0.788 396 P CB 0.866 32.509 31.700 -0.095 0.000 0.949 397 T N 0.214 114.908 114.554 0.233 0.000 2.876 397 T HA 0.188 4.538 4.350 0.000 0.000 0.289 397 T C -0.731 174.168 174.700 0.332 0.000 1.014 397 T CA -0.495 61.788 62.100 0.304 0.000 0.986 397 T CB 0.326 69.403 68.868 0.348 0.000 1.021 397 T HN 0.389 nan 8.240 nan 0.000 0.458 398 H N 6.106 125.347 119.070 0.286 0.000 2.848 398 H HA 0.226 4.782 4.556 0.000 0.000 0.317 398 H C -1.569 173.972 175.328 0.356 0.000 1.046 398 H CA -1.678 54.548 56.048 0.297 0.000 1.470 398 H CB 1.820 31.786 29.762 0.339 0.000 1.483 398 H HN 0.430 nan 8.280 nan 0.000 0.548 399 P HA -0.128 nan 4.420 nan 0.000 0.225 399 P C 1.193 178.827 177.300 0.556 0.000 1.148 399 P CA 0.562 63.889 63.100 0.377 0.000 0.779 399 P CB 0.630 32.366 31.700 0.059 0.000 0.780 400 V N -1.642 118.655 119.914 0.639 0.000 2.492 400 V HA -0.098 4.022 4.120 0.000 0.000 0.241 400 V C 2.225 178.521 176.094 0.335 0.000 1.041 400 V CA 1.485 63.952 62.300 0.278 0.000 1.057 400 V CB -1.139 30.613 31.823 -0.118 0.000 0.711 400 V HN -0.030 nan 8.190 nan 0.000 0.468 401 Y N -0.606 119.991 120.300 0.496 0.000 2.509 401 Y HA 0.270 4.820 4.550 0.000 0.000 0.270 401 Y C 1.392 177.540 175.900 0.413 0.000 1.103 401 Y CA 0.289 58.637 58.100 0.414 0.000 1.278 401 Y CB 0.040 38.548 38.460 0.081 0.000 1.087 401 Y HN 0.375 nan 8.280 nan 0.000 0.542 402 N N 0.873 119.896 118.700 0.539 0.000 2.756 402 N HA -0.188 4.552 4.740 0.000 0.000 0.248 402 N C -0.909 174.566 175.510 -0.059 0.000 1.062 402 N CA 0.885 54.063 53.050 0.214 0.000 0.696 402 N CB -1.491 36.938 38.487 -0.097 0.000 0.946 402 N HN 0.634 nan 8.380 nan 0.000 0.548 403 I N -4.158 116.536 120.570 0.207 0.000 3.174 403 I HA 0.774 4.944 4.170 0.000 0.000 0.313 403 I C 0.987 177.296 176.117 0.320 0.000 1.155 403 I CA -0.994 60.441 61.300 0.224 0.000 0.977 403 I CB 1.545 39.634 38.000 0.148 0.000 1.248 403 I HN 0.015 nan 8.210 nan 0.000 0.453 404 G N 2.207 111.170 108.800 0.272 0.000 2.353 404 G HA2 0.278 4.239 3.960 0.000 0.000 0.239 404 G HA3 0.278 4.239 3.960 0.000 0.000 0.239 404 G C -1.968 173.062 174.900 0.217 0.000 1.295 404 G CA -0.712 44.517 45.100 0.215 0.000 0.884 404 G HN 0.603 nan 8.290 nan 0.000 0.537 405 P HA -0.149 nan 4.420 nan 0.000 0.217 405 P C 1.614 179.025 177.300 0.186 0.000 1.148 405 P CA 1.588 64.854 63.100 0.277 0.000 0.828 405 P CB 0.211 32.028 31.700 0.195 0.000 0.783 406 D N -0.556 119.920 120.400 0.126 0.000 2.117 406 D HA -0.168 4.473 4.640 0.000 0.000 0.198 406 D C 1.440 177.793 176.300 0.088 0.000 0.982 406 D CA 1.220 55.276 54.000 0.092 0.000 0.828 406 D CB -0.655 40.185 40.800 0.067 0.000 0.967 406 D HN 0.072 nan 8.370 nan 0.000 0.464 407 K N 0.830 121.284 120.400 0.091 0.000 2.097 407 K HA -0.027 4.293 4.320 0.000 0.000 0.206 407 K C 2.479 179.110 176.600 0.051 0.000 1.049 407 K CA 0.334 56.671 56.287 0.082 0.000 0.933 407 K CB -0.682 31.866 32.500 0.080 0.000 0.717 407 K HN 0.189 nan 8.250 nan 0.000 0.442 408 V N 1.910 121.838 119.914 0.023 0.000 2.261 408 V HA -0.218 3.902 4.120 0.000 0.000 0.246 408 V C 2.402 178.479 176.094 -0.028 0.000 1.047 408 V CA 1.550 63.793 62.300 -0.096 0.000 1.015 408 V CB -0.394 31.365 31.823 -0.107 0.000 0.642 408 V HN 0.172 nan 8.190 nan 0.000 0.446 409 I N -0.329 120.272 120.570 0.052 0.000 2.226 409 I HA -0.323 3.847 4.170 0.000 0.000 0.245 409 I C 2.660 178.806 176.117 0.050 0.000 1.100 409 I CA 1.924 63.261 61.300 0.061 0.000 1.374 409 I CB -0.400 37.648 38.000 0.080 0.000 1.057 409 I HN 0.415 nan 8.210 nan 0.000 0.413 410 Q N 1.023 120.863 119.800 0.066 0.000 2.020 410 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 410 Q C 2.364 178.399 176.000 0.058 0.000 0.982 410 Q CA 2.078 57.933 55.803 0.087 0.000 0.838 410 Q CB -0.121 28.694 28.738 0.128 0.000 0.899 410 Q HN 0.534 nan 8.270 nan 0.000 0.423 411 A N -0.044 122.816 122.820 0.066 0.000 1.902 411 A HA -0.174 4.146 4.320 0.000 0.000 0.217 411 A C 2.242 179.839 177.584 0.021 0.000 1.181 411 A CA 1.946 53.956 52.037 -0.046 0.000 0.623 411 A CB -1.057 18.017 19.000 0.122 0.000 0.818 411 A HN 0.505 nan 8.150 nan 0.000 0.443 412 T N -0.115 114.452 114.554 0.022 0.000 2.652 412 T HA -0.140 4.211 4.350 0.000 0.000 0.267 412 T C 2.031 176.754 174.700 0.038 0.000 1.039 412 T CA 2.066 64.189 62.100 0.039 0.000 1.153 412 T CB -0.629 68.245 68.868 0.010 0.000 0.863 412 T HN 0.560 nan 8.240 nan 0.000 0.428 413 T N 0.511 115.073 114.554 0.012 0.000 2.746 413 T HA -0.139 4.211 4.350 0.000 0.000 0.267 413 T C 1.742 176.402 174.700 -0.067 0.000 1.039 413 T CA 1.720 63.815 62.100 -0.008 0.000 1.142 413 T CB -0.451 68.421 68.868 0.007 0.000 0.866 413 T HN 0.597 nan 8.240 nan 0.000 0.444 414 H N 0.545 119.474 119.070 -0.235 0.000 2.265 414 H HA -0.086 4.470 4.556 0.000 0.000 0.295 414 H C 1.709 176.765 175.328 -0.453 0.000 1.084 414 H CA 1.834 57.622 56.048 -0.434 0.000 1.261 414 H CB -0.598 28.629 29.762 -0.892 0.000 1.360 414 H HN 0.401 nan 8.280 nan 0.000 0.487 415 F N -0.156 119.665 119.950 -0.215 0.000 2.451 415 F HA -0.045 4.482 4.527 0.000 0.000 0.299 415 F C 2.179 177.890 175.800 -0.149 0.000 1.101 415 F CA 0.418 58.309 58.000 -0.182 0.000 1.436 415 F CB -0.093 38.850 39.000 -0.096 0.000 1.074 415 F HN 0.167 nan 8.300 nan 0.000 0.553 416 L N -0.402 120.820 121.223 -0.001 0.000 2.465 416 L HA -0.148 4.193 4.340 0.000 0.000 0.224 416 L C 1.908 178.744 176.870 -0.057 0.000 1.145 416 L CA 0.782 55.618 54.840 -0.006 0.000 0.834 416 L CB -0.451 41.608 42.059 0.000 0.000 0.944 416 L HN 0.198 nan 8.230 nan 0.000 0.451 417 Q N 0.735 120.447 119.800 -0.146 0.000 2.515 417 Q HA -0.044 4.296 4.340 0.000 0.000 0.212 417 Q C -0.114 175.815 176.000 -0.118 0.000 0.970 417 Q CA 0.549 56.258 55.803 -0.156 0.000 0.941 417 Q CB 0.098 28.680 28.738 -0.260 0.000 0.998 417 Q HN 0.485 nan 8.270 nan 0.000 0.518 418 K N 0.446 120.800 120.400 -0.078 0.000 2.426 418 K HA 0.529 4.849 4.320 0.000 0.000 0.251 418 K C -2.989 173.615 176.600 0.007 0.000 0.941 418 K CA -2.162 54.106 56.287 -0.031 0.000 0.808 418 K CB 1.979 34.468 32.500 -0.019 0.000 1.265 418 K HN -0.296 nan 8.250 nan 0.000 0.432 419 P HA 0.045 nan 4.420 nan 0.000 0.274 419 P C -0.112 177.208 177.300 0.034 0.000 1.246 419 P CA -0.525 62.588 63.100 0.021 0.000 0.795 419 P CB 0.685 32.395 31.700 0.015 0.000 1.006 420 V N 3.059 122.994 119.914 0.036 0.000 2.521 420 V HA 0.085 4.206 4.120 0.000 0.000 0.286 420 V C -1.626 174.492 176.094 0.040 0.000 1.034 420 V CA -0.916 61.408 62.300 0.042 0.000 1.045 420 V CB -0.508 31.342 31.823 0.045 0.000 0.974 420 V HN 0.616 nan 8.190 nan 0.000 0.480 421 P HA 0.290 nan 4.420 nan 0.000 0.270 421 P C 0.217 177.542 177.300 0.042 0.000 1.221 421 P CA 0.272 63.397 63.100 0.041 0.000 0.788 421 P CB 0.468 32.195 31.700 0.046 0.000 0.904 422 G N 0.000 108.816 108.800 0.026 0.000 5.446 422 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 422 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 422 G CA 0.000 45.108 45.100 0.014 0.000 0.502 422 G HN 0.000 nan 8.290 nan 0.000 0.925