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 3kjm_1_A DATA FIRST_RESID 33 DATA SEQUENCE PWPASLAALA LDGKLRTDSN ATAAASTDFG NITSALPAAV LYPSSTADLV DATA SEQUENCE ALLSAANSTP GWPYTIAFRG RGHSLMGQAF APGGVVVNMA SLGDXXAPPR DATA SEQUENCE INVSADGRYV DAGGEQVWID VLRASLARGV APRSWTDYLY LTVGGTLSNA DATA SEQUENCE GISGQAFRHG PQISNVLEMD VITGHGEMVT CSKQLNADLF DAVLGGLGQF DATA SEQUENCE GVITRARIAV EPAPARARWV RLVYTDFAAF SADQERLTAP RPXXXXASFG DATA SEQUENCE PMSYVEGSVF VNQSLATDLA NTGFFTDADV ARIVALAGER NATTVYSIEA DATA SEQUENCE TLNYDNATAA AAAVDQELAS VLGTLSYVEG FAFQRDVAYA AFLDRVHGEE DATA SEQUENCE VALNKLGLWR VPHPWLNMFV PRSRIADFDR GVFKGILQGT DIVGPLIVYP DATA SEQUENCE LNKSMWDDGM SAATPSEDVF YAVSLLFSSV APNDLARLQE QNRRILRFCD DATA SEQUENCE LAGIQYKTYA ARHTDRSDWV RHFGAAKWNR FVEMKNKYDP KRLLSPGQDI DATA SEQUENCE FN 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.565 177.300 0.441 0.000 1.155 33 P CA 0.000 63.293 63.100 0.321 0.000 0.800 33 P CB 0.000 31.812 31.700 0.186 0.000 0.726 34 W N 2.317 123.674 121.300 0.094 0.000 2.520 34 W HA 0.533 5.193 4.660 0.001 0.000 0.323 34 W C -1.979 174.598 176.519 0.096 0.000 1.062 34 W CA -1.557 55.860 57.345 0.120 0.000 1.215 34 W CB 0.127 29.649 29.460 0.102 0.000 1.340 34 W HN 0.172 nan 8.180 nan 0.000 0.516 35 P HA 0.191 nan 4.420 nan 0.000 0.272 35 P C 0.542 177.960 177.300 0.196 0.000 1.223 35 P CA -0.049 63.157 63.100 0.178 0.000 0.784 35 P CB 0.856 32.618 31.700 0.104 0.000 0.923 36 A N 1.558 124.459 122.820 0.135 0.000 1.972 36 A HA -0.162 4.159 4.320 0.002 0.000 0.219 36 A C 2.045 179.698 177.584 0.116 0.000 1.169 36 A CA 2.017 54.124 52.037 0.117 0.000 0.635 36 A CB -1.420 17.627 19.000 0.079 0.000 0.810 36 A HN 0.617 nan 8.150 nan 0.000 0.446 37 S N -0.596 115.165 115.700 0.101 0.000 2.428 37 S HA -0.046 4.425 4.470 0.002 0.000 0.230 37 S C 1.766 176.438 174.600 0.120 0.000 1.014 37 S CA 1.152 59.405 58.200 0.089 0.000 0.957 37 S CB -0.438 62.797 63.200 0.058 0.000 0.784 37 S HN 0.393 nan 8.310 nan 0.000 0.499 38 L N 1.986 123.304 121.223 0.159 0.000 2.072 38 L HA 0.317 4.658 4.340 0.002 0.000 0.205 38 L C 2.611 179.700 176.870 0.365 0.000 1.079 38 L CA 1.580 56.549 54.840 0.215 0.000 0.752 38 L CB -1.045 41.121 42.059 0.178 0.000 0.906 38 L HN 0.311 nan 8.230 nan 0.000 0.436 39 A N -0.502 122.564 122.820 0.410 0.000 1.969 39 A HA -0.030 4.291 4.320 0.002 0.000 0.218 39 A C 2.412 180.101 177.584 0.176 0.000 1.169 39 A CA 1.401 53.641 52.037 0.339 0.000 0.635 39 A CB -1.012 18.109 19.000 0.201 0.000 0.810 39 A HN 0.545 nan 8.150 nan 0.000 0.445 40 A N 0.015 122.924 122.820 0.147 0.000 1.972 40 A HA -0.043 4.278 4.320 0.002 0.000 0.219 40 A C 2.092 179.738 177.584 0.104 0.000 1.169 40 A CA 1.463 53.560 52.037 0.099 0.000 0.635 40 A CB -0.562 18.487 19.000 0.083 0.000 0.810 40 A HN 0.501 nan 8.150 nan 0.000 0.446 41 L N -0.990 120.316 121.223 0.138 0.000 2.093 41 L HA -0.138 4.203 4.340 0.002 0.000 0.208 41 L C 3.015 179.971 176.870 0.142 0.000 1.085 41 L CA 0.996 55.918 54.840 0.136 0.000 0.755 41 L CB -0.603 41.544 42.059 0.147 0.000 0.904 41 L HN 0.398 nan 8.230 nan 0.000 0.435 42 A N -0.057 122.868 122.820 0.175 0.000 1.930 42 A HA -0.162 4.159 4.320 0.002 0.000 0.217 42 A C 2.222 179.844 177.584 0.063 0.000 1.175 42 A CA 1.294 53.411 52.037 0.133 0.000 0.627 42 A CB -0.520 18.558 19.000 0.130 0.000 0.815 42 A HN 0.289 nan 8.150 nan 0.000 0.443 43 L N -0.052 121.203 121.223 0.053 0.000 2.056 43 L HA -0.092 4.249 4.340 0.002 0.000 0.207 43 L C 0.900 177.789 176.870 0.032 0.000 1.078 43 L CA 1.991 56.847 54.840 0.026 0.000 0.749 43 L CB -0.399 41.675 42.059 0.025 0.000 0.901 43 L HN 0.285 nan 8.230 nan 0.000 0.433 44 D N -0.295 120.134 120.400 0.048 0.000 2.349 44 D HA 0.164 4.805 4.640 0.002 0.000 0.224 44 D C 1.601 177.927 176.300 0.043 0.000 1.029 44 D CA 0.897 54.923 54.000 0.043 0.000 0.879 44 D CB -0.122 40.708 40.800 0.051 0.000 0.906 44 D HN 0.414 nan 8.370 nan 0.000 0.528 45 G N 0.902 109.732 108.800 0.050 0.000 2.155 45 G HA2 -0.413 3.548 3.960 0.002 0.000 0.257 45 G HA3 -0.413 3.548 3.960 0.002 0.000 0.257 45 G C 1.206 176.156 174.900 0.084 0.000 0.983 45 G CA 0.622 45.752 45.100 0.049 0.000 0.676 45 G HN 0.378 nan 8.290 nan 0.000 0.528 46 K N -1.283 119.189 120.400 0.119 0.000 2.167 46 K HA 0.225 4.547 4.320 0.002 0.000 0.203 46 K C 0.911 177.662 176.600 0.250 0.000 1.052 46 K CA 0.532 56.933 56.287 0.189 0.000 0.956 46 K CB 0.228 32.820 32.500 0.153 0.000 0.735 46 K HN 0.326 nan 8.250 nan 0.000 0.451 47 L N 1.944 123.278 121.223 0.184 0.000 2.262 47 L HA 0.231 4.572 4.340 0.002 0.000 0.288 47 L C -0.941 176.022 176.870 0.155 0.000 1.035 47 L CA -0.078 54.861 54.840 0.165 0.000 0.820 47 L CB 0.718 42.878 42.059 0.168 0.000 1.204 47 L HN -0.083 nan 8.230 nan 0.000 0.424 48 R N 1.937 122.537 120.500 0.167 0.000 2.670 48 R HA 0.577 4.918 4.340 0.002 0.000 0.289 48 R C 0.394 176.750 176.300 0.093 0.000 0.965 48 R CA 0.084 56.272 56.100 0.147 0.000 0.899 48 R CB 1.790 32.227 30.300 0.229 0.000 1.173 48 R HN 0.683 nan 8.270 nan 0.000 0.456 49 T N -3.726 110.865 114.554 0.063 0.000 3.040 49 T HA 0.017 4.368 4.350 0.002 0.000 0.266 49 T C 0.350 175.069 174.700 0.031 0.000 1.005 49 T CA -0.537 61.583 62.100 0.034 0.000 0.906 49 T CB -0.071 68.809 68.868 0.020 0.000 1.082 49 T HN 0.650 nan 8.240 nan 0.000 0.531 50 D N 2.540 122.964 120.400 0.041 0.000 2.423 50 D HA -0.009 4.632 4.640 0.002 0.000 0.238 50 D C 1.400 177.718 176.300 0.030 0.000 1.142 50 D CA 0.441 54.459 54.000 0.030 0.000 0.884 50 D CB 1.418 42.235 40.800 0.028 0.000 1.199 50 D HN 0.295 nan 8.370 nan 0.000 0.438 51 S N 2.383 118.094 115.700 0.018 0.000 2.420 51 S HA -0.281 4.190 4.470 0.002 0.000 0.237 51 S C 1.279 175.891 174.600 0.020 0.000 1.023 51 S CA 1.091 59.300 58.200 0.014 0.000 0.991 51 S CB -0.376 62.829 63.200 0.007 0.000 0.792 51 S HN 0.489 nan 8.310 nan 0.000 0.488 52 N N 2.706 121.423 118.700 0.027 0.000 2.080 52 N HA 0.151 4.892 4.740 0.002 0.000 0.189 52 N C 2.050 177.596 175.510 0.060 0.000 1.036 52 N CA 1.608 54.679 53.050 0.035 0.000 0.846 52 N CB -1.051 37.452 38.487 0.027 0.000 1.015 52 N HN 0.567 nan 8.380 nan 0.000 0.423 53 A N 0.332 123.204 122.820 0.088 0.000 1.858 53 A HA -0.163 4.158 4.320 0.002 0.000 0.216 53 A C 2.342 179.981 177.584 0.092 0.000 1.190 53 A CA 2.513 54.642 52.037 0.154 0.000 0.617 53 A CB -1.447 17.690 19.000 0.228 0.000 0.827 53 A HN 0.516 nan 8.150 nan 0.000 0.443 54 T N -1.944 112.640 114.554 0.050 0.000 2.788 54 T HA 0.054 4.405 4.350 0.002 0.000 0.268 54 T C 1.922 176.617 174.700 -0.008 0.000 1.044 54 T CA 1.724 63.830 62.100 0.009 0.000 1.139 54 T CB -0.590 68.275 68.868 -0.005 0.000 0.867 54 T HN 0.573 nan 8.240 nan 0.000 0.454 55 A N 2.054 124.876 122.820 0.004 0.000 1.873 55 A HA 0.375 4.696 4.320 0.002 0.000 0.215 55 A C 2.846 180.438 177.584 0.013 0.000 1.186 55 A CA 1.789 53.823 52.037 -0.005 0.000 0.616 55 A CB -1.437 17.567 19.000 0.006 0.000 0.823 55 A HN 0.765 nan 8.150 nan 0.000 0.442 56 A N -0.554 122.292 122.820 0.043 0.000 2.019 56 A HA 0.233 4.554 4.320 0.002 0.000 0.219 56 A C 2.072 179.709 177.584 0.087 0.000 1.164 56 A CA 1.779 53.857 52.037 0.068 0.000 0.644 56 A CB -0.603 18.446 19.000 0.082 0.000 0.805 56 A HN 1.131 nan 8.150 nan 0.000 0.449 57 A N -0.290 122.567 122.820 0.061 0.000 2.379 57 A HA 0.367 4.688 4.320 0.002 0.000 0.236 57 A C 1.725 179.319 177.584 0.018 0.000 1.272 57 A CA 0.937 53.021 52.037 0.078 0.000 0.886 57 A CB -0.395 18.628 19.000 0.038 0.000 0.962 57 A HN 0.822 nan 8.150 nan 0.000 0.504 58 S N -1.011 114.633 115.700 -0.094 0.000 2.540 58 S HA 0.136 4.607 4.470 0.002 0.000 0.222 58 S C 0.772 175.040 174.600 -0.554 0.000 1.008 58 S CA 0.588 58.531 58.200 -0.428 0.000 0.939 58 S CB -0.367 62.660 63.200 -0.288 0.000 0.865 58 S HN 0.590 nan 8.310 nan 0.000 0.499 59 T N 0.529 115.080 114.554 -0.005 0.000 2.930 59 T HA 0.732 5.083 4.350 0.002 0.000 0.290 59 T C -1.266 173.774 174.700 0.566 0.000 1.052 59 T CA -0.522 61.736 62.100 0.263 0.000 1.017 59 T CB 1.981 70.957 68.868 0.179 0.000 1.137 59 T HN 0.326 nan 8.240 nan 0.000 0.511 60 D N -0.181 120.499 120.400 0.467 0.000 2.732 60 D HA 0.310 4.951 4.640 0.002 0.000 0.292 60 D C 0.539 176.778 176.300 -0.100 0.000 1.135 60 D CA -1.262 52.905 54.000 0.278 0.000 1.071 60 D CB 0.147 40.982 40.800 0.059 0.000 1.457 60 D HN 0.382 nan 8.370 nan 0.000 0.547 61 F N 0.724 120.223 119.950 -0.752 0.000 2.161 61 F HA 0.051 4.578 4.527 0.001 0.000 0.300 61 F C 2.088 177.494 175.800 -0.657 0.000 1.089 61 F CA 2.432 59.630 58.000 -1.337 0.000 1.282 61 F CB -0.436 37.559 39.000 -1.674 0.000 1.010 61 F HN 0.454 nan 8.300 nan 0.000 0.485 62 G N -0.179 108.348 108.800 -0.456 0.000 2.442 62 G HA2 -0.364 3.597 3.960 0.002 0.000 0.219 62 G HA3 -0.364 3.597 3.960 0.002 0.000 0.219 62 G C 0.914 175.599 174.900 -0.358 0.000 1.141 62 G CA 0.911 45.773 45.100 -0.396 0.000 0.763 62 G HN 0.658 nan 8.290 nan 0.000 0.554 63 N N -1.159 117.397 118.700 -0.240 0.000 2.725 63 N HA -0.176 4.565 4.740 0.002 0.000 0.249 63 N C 0.850 176.289 175.510 -0.118 0.000 1.103 63 N CA 0.643 53.596 53.050 -0.161 0.000 0.707 63 N CB -0.790 37.542 38.487 -0.258 0.000 1.043 63 N HN 0.461 nan 8.380 nan 0.000 0.553 64 I N -1.458 119.070 120.570 -0.069 0.000 3.673 64 I HA 0.057 4.228 4.170 0.002 0.000 0.281 64 I C 1.071 177.199 176.117 0.017 0.000 1.182 64 I CA 0.513 61.786 61.300 -0.043 0.000 1.391 64 I CB 0.863 38.830 38.000 -0.056 0.000 1.383 64 I HN 0.162 nan 8.210 nan 0.000 0.456 65 T N 0.598 115.200 114.554 0.080 0.000 2.912 65 T HA 0.597 4.948 4.350 0.002 0.000 0.288 65 T C -0.625 174.244 174.700 0.283 0.000 1.030 65 T CA -0.458 61.738 62.100 0.159 0.000 1.020 65 T CB 1.146 70.122 68.868 0.179 0.000 1.056 65 T HN 0.235 nan 8.240 nan 0.000 0.480 66 S N 1.590 117.375 115.700 0.143 0.000 2.549 66 S HA 0.878 5.349 4.470 0.002 0.000 0.280 66 S C -1.099 173.352 174.600 -0.249 0.000 1.109 66 S CA -0.869 57.263 58.200 -0.113 0.000 0.905 66 S CB 1.768 64.903 63.200 -0.109 0.000 1.081 66 S HN 1.191 nan 8.310 nan 0.000 0.477 67 A N 2.453 124.883 122.820 -0.651 0.000 2.497 67 A HA 0.589 4.910 4.320 0.002 0.000 0.280 67 A C -0.885 176.466 177.584 -0.388 0.000 1.065 67 A CA -0.640 51.170 52.037 -0.379 0.000 0.781 67 A CB 0.615 19.520 19.000 -0.160 0.000 1.289 67 A HN 0.880 nan 8.150 nan 0.000 0.415 68 L N 4.644 125.744 121.223 -0.205 0.000 2.410 68 L HA 0.304 4.646 4.340 0.002 0.000 0.273 68 L C -1.649 175.168 176.870 -0.089 0.000 1.144 68 L CA -1.255 53.500 54.840 -0.141 0.000 0.863 68 L CB 0.980 42.989 42.059 -0.083 0.000 1.140 68 L HN 0.514 nan 8.230 nan 0.000 0.463 69 P HA 0.137 nan 4.420 nan 0.000 0.278 69 P C -0.183 177.100 177.300 -0.029 0.000 1.266 69 P CA -0.496 62.584 63.100 -0.034 0.000 0.807 69 P CB 1.226 32.906 31.700 -0.033 0.000 1.094 70 A N 0.522 123.325 122.820 -0.028 0.000 1.970 70 A HA 0.412 4.733 4.320 0.002 0.000 0.216 70 A C 1.075 178.613 177.584 -0.077 0.000 1.170 70 A CA 1.542 53.551 52.037 -0.047 0.000 0.645 70 A CB -0.701 18.262 19.000 -0.061 0.000 0.816 70 A HN 0.759 nan 8.150 nan 0.000 0.447 71 A N -1.762 121.000 122.820 -0.096 0.000 2.606 71 A HA 0.612 4.934 4.320 0.002 0.000 0.293 71 A C -1.339 176.207 177.584 -0.063 0.000 1.082 71 A CA -0.376 51.618 52.037 -0.071 0.000 0.685 71 A CB 1.133 20.071 19.000 -0.103 0.000 1.284 71 A HN 0.469 nan 8.150 nan 0.000 0.408 72 V N 1.178 121.064 119.914 -0.047 0.000 2.540 72 V HA 0.541 4.662 4.120 0.002 0.000 0.302 72 V C -0.814 175.169 176.094 -0.184 0.000 1.035 72 V CA -0.477 61.734 62.300 -0.148 0.000 0.873 72 V CB 1.410 33.113 31.823 -0.199 0.000 0.992 72 V HN 0.845 nan 8.190 nan 0.000 0.428 73 L N 5.407 126.496 121.223 -0.224 0.000 2.289 73 L HA 0.557 4.898 4.340 0.002 0.000 0.285 73 L C -1.138 175.562 176.870 -0.283 0.000 1.049 73 L CA 0.107 54.871 54.840 -0.127 0.000 0.804 73 L CB 0.908 42.959 42.059 -0.014 0.000 1.195 73 L HN 0.590 nan 8.230 nan 0.000 0.428 74 Y N 6.222 126.557 120.300 0.058 0.000 2.854 74 Y HA 0.412 4.965 4.550 0.004 0.000 0.330 74 Y C -2.065 173.864 175.900 0.049 0.000 1.037 74 Y CA -2.426 55.706 58.100 0.052 0.000 1.263 74 Y CB 0.172 38.657 38.460 0.041 0.000 1.120 74 Y HN 0.514 nan 8.280 nan 0.000 0.532 75 P HA 0.058 nan 4.420 nan 0.000 0.276 75 P C 0.543 177.899 177.300 0.092 0.000 1.230 75 P CA -0.024 63.138 63.100 0.102 0.000 0.776 75 P CB 1.991 33.736 31.700 0.074 0.000 0.888 76 S N 1.260 117.004 115.700 0.074 0.000 2.486 76 S HA 0.118 4.589 4.470 0.002 0.000 0.220 76 S C 0.783 175.405 174.600 0.036 0.000 1.011 76 S CA 0.382 58.615 58.200 0.054 0.000 0.921 76 S CB -0.353 62.875 63.200 0.048 0.000 0.785 76 S HN 0.678 nan 8.310 nan 0.000 0.517 77 S N 0.215 115.936 115.700 0.034 0.000 2.671 77 S HA 0.461 4.932 4.470 0.002 0.000 0.277 77 S C 0.787 175.396 174.600 0.016 0.000 1.165 77 S CA 0.065 58.276 58.200 0.019 0.000 0.822 77 S CB 0.740 63.949 63.200 0.016 0.000 1.150 77 S HN 0.326 nan 8.310 nan 0.000 0.479 78 T N -1.392 113.164 114.554 0.003 0.000 2.929 78 T HA 0.026 4.377 4.350 0.002 0.000 0.271 78 T C 1.998 176.699 174.700 0.001 0.000 1.085 78 T CA 1.272 63.369 62.100 -0.006 0.000 1.125 78 T CB -0.971 67.884 68.868 -0.021 0.000 0.874 78 T HN 1.095 nan 8.240 nan 0.000 0.494 79 A N 2.372 125.197 122.820 0.008 0.000 1.940 79 A HA -0.133 4.188 4.320 0.002 0.000 0.219 79 A C 2.146 179.744 177.584 0.022 0.000 1.176 79 A CA 1.734 53.779 52.037 0.012 0.000 0.631 79 A CB -0.747 18.261 19.000 0.015 0.000 0.814 79 A HN 0.502 nan 8.150 nan 0.000 0.446 80 D N -0.014 120.405 120.400 0.032 0.000 2.178 80 D HA -0.096 4.545 4.640 0.002 0.000 0.201 80 D C 1.870 178.197 176.300 0.046 0.000 0.980 80 D CA 0.919 54.947 54.000 0.046 0.000 0.842 80 D CB -0.266 40.570 40.800 0.059 0.000 0.948 80 D HN 0.489 nan 8.370 nan 0.000 0.472 81 L N 0.152 121.397 121.223 0.037 0.000 2.072 81 L HA -0.091 4.250 4.340 0.002 0.000 0.205 81 L C 2.524 179.408 176.870 0.024 0.000 1.079 81 L CA 0.360 55.225 54.840 0.043 0.000 0.752 81 L CB -0.256 41.816 42.059 0.022 0.000 0.906 81 L HN -0.092 nan 8.230 nan 0.000 0.436 82 V N 0.391 120.310 119.914 0.008 0.000 2.287 82 V HA -0.357 3.764 4.120 0.002 0.000 0.248 82 V C 2.799 178.888 176.094 -0.009 0.000 1.053 82 V CA 2.020 64.319 62.300 -0.002 0.000 1.027 82 V CB -0.942 30.880 31.823 -0.002 0.000 0.646 82 V HN 0.502 nan 8.190 nan 0.000 0.447 83 A N -0.309 122.513 122.820 0.004 0.000 1.883 83 A HA -0.231 4.090 4.320 0.002 0.000 0.217 83 A C 2.186 179.756 177.584 -0.023 0.000 1.186 83 A CA 2.291 54.330 52.037 0.004 0.000 0.624 83 A CB -0.634 18.386 19.000 0.034 0.000 0.822 83 A HN 0.482 nan 8.150 nan 0.000 0.444 84 L N -0.479 120.739 121.223 -0.008 0.000 2.017 84 L HA -0.094 4.247 4.340 0.002 0.000 0.208 84 L C 2.247 179.022 176.870 -0.159 0.000 1.073 84 L CA 1.836 56.656 54.840 -0.034 0.000 0.745 84 L CB -0.374 41.709 42.059 0.039 0.000 0.894 84 L HN 0.381 nan 8.230 nan 0.000 0.432 85 L N -1.356 119.805 121.223 -0.105 0.000 2.179 85 L HA -0.076 4.265 4.340 0.002 0.000 0.208 85 L C 2.412 179.158 176.870 -0.207 0.000 1.096 85 L CA 0.864 55.614 54.840 -0.151 0.000 0.779 85 L CB -0.491 41.549 42.059 -0.030 0.000 0.922 85 L HN 0.192 nan 8.230 nan 0.000 0.443 86 S N 0.180 115.793 115.700 -0.144 0.000 2.368 86 S HA -0.153 4.318 4.470 0.002 0.000 0.224 86 S C 2.259 176.736 174.600 -0.206 0.000 1.029 86 S CA 1.179 59.303 58.200 -0.127 0.000 0.988 86 S CB -0.292 62.870 63.200 -0.063 0.000 0.838 86 S HN 0.485 nan 8.310 nan 0.000 0.462 87 A N 1.816 124.480 122.820 -0.260 0.000 1.883 87 A HA 0.035 4.356 4.320 0.002 0.000 0.217 87 A C 2.385 179.545 177.584 -0.706 0.000 1.186 87 A CA 1.833 53.667 52.037 -0.338 0.000 0.624 87 A CB -1.212 17.632 19.000 -0.261 0.000 0.822 87 A HN 0.522 nan 8.150 nan 0.000 0.444 88 A N -0.174 121.944 122.820 -1.170 0.000 1.908 88 A HA -0.241 4.080 4.320 0.002 0.000 0.218 88 A C 2.069 179.174 177.584 -0.798 0.000 1.181 88 A CA 1.852 52.847 52.037 -1.736 0.000 0.627 88 A CB -0.756 17.399 19.000 -1.408 0.000 0.818 88 A HN 0.723 nan 8.150 nan 0.000 0.445 89 N N -0.199 118.217 118.700 -0.474 0.000 2.250 89 N HA -0.096 4.645 4.740 0.002 0.000 0.181 89 N C 0.716 176.126 175.510 -0.167 0.000 1.017 89 N CA 1.181 54.065 53.050 -0.277 0.000 0.866 89 N CB -0.001 38.367 38.487 -0.197 0.000 0.985 89 N HN 0.465 nan 8.380 nan 0.000 0.429 90 S N 0.105 115.713 115.700 -0.153 0.000 2.738 90 S HA 0.287 4.758 4.470 0.002 0.000 0.227 90 S C -0.710 173.864 174.600 -0.043 0.000 1.311 90 S CA -0.587 57.570 58.200 -0.071 0.000 1.249 90 S CB 0.503 63.676 63.200 -0.044 0.000 1.030 90 S HN 0.018 nan 8.310 nan 0.000 0.512 91 T N 3.270 117.807 114.554 -0.028 0.000 3.348 91 T HA 0.368 4.719 4.350 0.002 0.000 0.328 91 T C -3.167 171.597 174.700 0.108 0.000 0.913 91 T CA -0.855 61.292 62.100 0.079 0.000 1.043 91 T CB 1.614 70.608 68.868 0.209 0.000 1.021 91 T HN 0.095 nan 8.240 nan 0.000 0.461 92 P HA 0.356 nan 4.420 nan 0.000 0.267 92 P C 1.111 178.457 177.300 0.077 0.000 1.205 92 P CA 0.850 63.987 63.100 0.062 0.000 0.765 92 P CB 0.434 32.158 31.700 0.040 0.000 0.828 93 G N 2.125 110.965 108.800 0.068 0.000 2.159 93 G HA2 -0.222 3.739 3.960 0.002 0.000 0.256 93 G HA3 -0.222 3.739 3.960 0.002 0.000 0.256 93 G C -0.019 174.903 174.900 0.036 0.000 0.977 93 G CA -0.482 44.639 45.100 0.036 0.000 0.652 93 G HN 0.646 nan 8.290 nan 0.000 0.531 94 W N 2.467 123.711 121.300 -0.094 0.000 2.611 94 W HA 0.275 4.935 4.660 0.001 0.000 0.346 94 W C -1.288 175.123 176.519 -0.179 0.000 1.365 94 W CA -0.051 57.222 57.345 -0.120 0.000 1.313 94 W CB 0.539 29.951 29.460 -0.080 0.000 1.351 94 W HN 0.249 nan 8.180 nan 0.000 0.576 95 P HA 0.059 nan 4.420 nan 0.000 0.267 95 P C -1.013 175.908 177.300 -0.632 0.000 1.289 95 P CA 0.318 63.068 63.100 -0.585 0.000 0.866 95 P CB 0.163 31.429 31.700 -0.723 0.000 1.309 96 Y N 1.337 121.355 120.300 -0.470 0.000 2.353 96 Y HA 0.306 4.857 4.550 0.003 0.000 0.340 96 Y C 1.351 177.313 175.900 0.104 0.000 0.972 96 Y CA -0.832 57.120 58.100 -0.247 0.000 1.157 96 Y CB 0.410 38.591 38.460 -0.465 0.000 1.157 96 Y HN -0.187 nan 8.280 nan 0.000 0.495 97 T N 1.671 116.334 114.554 0.182 0.000 2.913 97 T HA 0.642 4.993 4.350 0.002 0.000 0.297 97 T C -0.185 174.568 174.700 0.087 0.000 1.029 97 T CA -0.510 61.667 62.100 0.128 0.000 1.104 97 T CB 0.732 69.642 68.868 0.069 0.000 0.964 97 T HN 0.463 nan 8.240 nan 0.000 0.532 98 I N 1.624 122.186 120.570 -0.014 0.000 2.436 98 I HA 0.609 4.780 4.170 0.002 0.000 0.289 98 I C 0.101 175.967 176.117 -0.417 0.000 1.010 98 I CA -1.164 60.033 61.300 -0.171 0.000 1.098 98 I CB 1.743 39.641 38.000 -0.169 0.000 1.266 98 I HN 0.917 nan 8.210 nan 0.000 0.434 99 A N 5.770 128.343 122.820 -0.412 0.000 2.356 99 A HA 0.857 5.178 4.320 0.002 0.000 0.323 99 A C -1.221 176.043 177.584 -0.533 0.000 1.119 99 A CA -0.386 51.382 52.037 -0.449 0.000 0.790 99 A CB 0.790 19.721 19.000 -0.115 0.000 1.273 99 A HN 0.513 nan 8.150 nan 0.000 0.452 100 F N 1.188 121.167 119.950 0.048 0.000 2.293 100 F HA 0.426 4.954 4.527 0.001 0.000 0.370 100 F C 0.819 176.655 175.800 0.059 0.000 1.090 100 F CA -0.393 57.631 58.000 0.041 0.000 1.133 100 F CB 0.958 39.977 39.000 0.031 0.000 1.360 100 F HN 0.618 nan 8.300 nan 0.000 0.489 101 R N 1.791 122.401 120.500 0.182 0.000 2.288 101 R HA 0.320 4.661 4.340 0.002 0.000 0.330 101 R C 1.082 177.484 176.300 0.171 0.000 1.069 101 R CA 0.145 56.346 56.100 0.168 0.000 0.941 101 R CB 0.466 30.852 30.300 0.144 0.000 0.998 101 R HN 0.856 nan 8.270 nan 0.000 0.452 102 G N 3.263 112.174 108.800 0.186 0.000 2.654 102 G HA2 -0.119 3.842 3.960 0.002 0.000 0.215 102 G HA3 -0.119 3.842 3.960 0.002 0.000 0.215 102 G C 0.832 175.848 174.900 0.194 0.000 1.310 102 G CA 0.149 45.351 45.100 0.169 0.000 0.866 102 G HN 0.484 nan 8.290 nan 0.000 0.558 103 R N 0.014 120.680 120.500 0.278 0.000 2.535 103 R HA 0.233 4.574 4.340 0.002 0.000 0.323 103 R C 1.225 177.827 176.300 0.503 0.000 0.979 103 R CA 0.337 56.654 56.100 0.361 0.000 1.120 103 R CB 0.396 30.974 30.300 0.464 0.000 1.306 103 R HN 0.637 nan 8.270 nan 0.000 0.540 104 G N 1.319 110.367 108.800 0.415 0.000 2.221 104 G HA2 -0.308 3.653 3.960 0.002 0.000 0.265 104 G HA3 -0.308 3.653 3.960 0.002 0.000 0.265 104 G C 0.626 175.759 174.900 0.389 0.000 1.041 104 G CA 0.506 45.856 45.100 0.417 0.000 0.807 104 G HN 0.455 nan 8.290 nan 0.000 0.502 105 H N 0.097 119.341 119.070 0.290 0.000 2.559 105 H HA 0.104 4.661 4.556 0.001 0.000 0.273 105 H C 1.729 177.040 175.328 -0.027 0.000 1.000 105 H CA 0.980 57.068 56.048 0.066 0.000 1.195 105 H CB 0.232 30.017 29.762 0.038 0.000 1.368 105 H HN 0.474 nan 8.280 nan 0.000 0.592 106 S N 0.376 116.119 115.700 0.071 0.000 2.553 106 S HA -0.085 4.386 4.470 0.002 0.000 0.293 106 S C 1.669 176.228 174.600 -0.068 0.000 1.296 106 S CA -0.063 58.125 58.200 -0.021 0.000 1.046 106 S CB 0.607 63.747 63.200 -0.099 0.000 0.810 106 S HN 0.309 nan 8.310 nan 0.000 0.505 107 L N 1.413 122.597 121.223 -0.065 0.000 2.408 107 L HA 0.240 4.581 4.340 0.002 0.000 0.215 107 L C 0.880 177.686 176.870 -0.106 0.000 1.081 107 L CA 0.628 55.424 54.840 -0.074 0.000 0.840 107 L CB 0.015 42.069 42.059 -0.008 0.000 1.002 107 L HN 0.511 nan 8.230 nan 0.000 0.468 108 M N -0.062 119.464 119.600 -0.123 0.000 3.731 108 M HA 0.334 4.815 4.480 0.002 0.000 0.442 108 M C 0.646 176.841 176.300 -0.176 0.000 1.776 108 M CA 0.065 55.300 55.300 -0.107 0.000 0.646 108 M CB 0.528 33.091 32.600 -0.062 0.000 1.439 108 M HN 0.216 nan 8.290 nan 0.000 0.523 109 G N 0.877 109.416 108.800 -0.435 0.000 2.143 109 G HA2 -0.313 3.648 3.960 0.002 0.000 0.249 109 G HA3 -0.313 3.648 3.960 0.002 0.000 0.249 109 G C 0.674 175.202 174.900 -0.619 0.000 0.981 109 G CA 0.655 45.208 45.100 -0.912 0.000 0.665 109 G HN 0.483 nan 8.290 nan 0.000 0.528 110 Q N -0.248 119.341 119.800 -0.351 0.000 2.364 110 Q HA 0.399 4.740 4.340 0.002 0.000 0.207 110 Q C 2.583 178.512 176.000 -0.118 0.000 0.970 110 Q CA 1.717 57.433 55.803 -0.145 0.000 0.888 110 Q CB -0.024 28.681 28.738 -0.055 0.000 0.951 110 Q HN 0.966 nan 8.270 nan 0.000 0.469 111 A N -0.627 122.062 122.820 -0.217 0.000 2.423 111 A HA 0.224 4.545 4.320 0.002 0.000 0.246 111 A C -0.466 177.178 177.584 0.099 0.000 1.278 111 A CA -0.319 51.692 52.037 -0.044 0.000 0.903 111 A CB 0.189 19.205 19.000 0.028 0.000 0.997 111 A HN 0.085 nan 8.150 nan 0.000 0.510 112 F N -0.242 119.729 119.950 0.034 0.000 2.377 112 F HA 0.611 5.139 4.527 0.002 0.000 0.328 112 F C 0.685 176.483 175.800 -0.004 0.000 1.094 112 F CA -1.788 56.224 58.000 0.020 0.000 1.093 112 F CB 1.392 40.409 39.000 0.029 0.000 1.214 112 F HN 0.065 nan 8.300 nan 0.000 0.518 113 A N 3.572 126.507 122.820 0.191 0.000 2.709 113 A HA 0.607 4.928 4.320 0.002 0.000 0.332 113 A C -2.761 174.866 177.584 0.072 0.000 1.241 113 A CA -1.620 50.472 52.037 0.092 0.000 0.782 113 A CB -0.088 18.930 19.000 0.029 0.000 1.109 113 A HN 0.368 nan 8.150 nan 0.000 0.472 114 P HA 0.259 nan 4.420 nan 0.000 0.265 114 P C 1.087 178.414 177.300 0.045 0.000 1.222 114 P CA 1.655 64.782 63.100 0.044 0.000 0.767 114 P CB 0.711 32.448 31.700 0.062 0.000 0.801 115 G N 2.557 111.377 108.800 0.035 0.000 2.198 115 G HA2 -0.108 3.853 3.960 0.002 0.000 0.260 115 G HA3 -0.108 3.853 3.960 0.002 0.000 0.260 115 G C 0.489 175.476 174.900 0.145 0.000 1.025 115 G CA 0.033 45.173 45.100 0.067 0.000 0.769 115 G HN 0.851 nan 8.290 nan 0.000 0.507 116 G N -2.178 106.682 108.800 0.099 0.000 3.247 116 G HA2 0.726 4.687 3.960 0.002 0.000 0.226 116 G HA3 0.726 4.687 3.960 0.002 0.000 0.226 116 G C -0.897 173.997 174.900 -0.010 0.000 1.220 116 G CA 0.068 45.243 45.100 0.126 0.000 0.875 116 G HN 0.918 nan 8.290 nan 0.000 0.606 117 V N 0.716 120.626 119.914 -0.007 0.000 2.384 117 V HA 0.467 4.588 4.120 0.002 0.000 0.287 117 V C -0.283 175.780 176.094 -0.053 0.000 1.020 117 V CA -0.585 61.685 62.300 -0.050 0.000 0.850 117 V CB 1.252 33.058 31.823 -0.029 0.000 0.987 117 V HN 0.428 nan 8.190 nan 0.000 0.436 118 V N 5.968 125.847 119.914 -0.059 0.000 2.407 118 V HA 0.324 4.445 4.120 0.002 0.000 0.278 118 V C 0.121 176.164 176.094 -0.086 0.000 1.037 118 V CA -0.503 61.761 62.300 -0.059 0.000 0.900 118 V CB 1.826 33.640 31.823 -0.014 0.000 0.983 118 V HN 0.617 nan 8.190 nan 0.000 0.459 119 V N 5.120 125.002 119.914 -0.053 0.000 2.408 119 V HA 0.195 4.316 4.120 0.002 0.000 0.267 119 V C 0.817 176.904 176.094 -0.011 0.000 1.047 119 V CA -0.472 61.826 62.300 -0.004 0.000 0.937 119 V CB 1.065 32.995 31.823 0.178 0.000 0.999 119 V HN 0.896 nan 8.190 nan 0.000 0.472 120 N N 5.821 124.436 118.700 -0.140 0.000 2.739 120 N HA 0.059 4.800 4.740 0.002 0.000 0.266 120 N C 1.175 176.700 175.510 0.025 0.000 1.168 120 N CA -0.450 52.545 53.050 -0.092 0.000 1.055 120 N CB 0.595 38.913 38.487 -0.282 0.000 1.393 120 N HN 0.580 nan 8.380 nan 0.000 0.514 121 M N 1.542 121.185 119.600 0.072 0.000 2.202 121 M HA -0.163 4.318 4.480 0.002 0.000 0.262 121 M C 2.077 178.413 176.300 0.061 0.000 1.063 121 M CA 0.931 56.276 55.300 0.075 0.000 1.097 121 M CB -1.284 31.367 32.600 0.085 0.000 1.382 121 M HN 0.542 nan 8.290 nan 0.000 0.413 122 A N -0.349 122.514 122.820 0.072 0.000 2.076 122 A HA -0.116 4.205 4.320 0.002 0.000 0.220 122 A C 2.369 179.995 177.584 0.071 0.000 1.160 122 A CA 1.831 53.906 52.037 0.063 0.000 0.653 122 A CB -0.746 18.298 19.000 0.073 0.000 0.801 122 A HN 0.511 nan 8.150 nan 0.000 0.455 123 S N -0.206 115.558 115.700 0.107 0.000 2.442 123 S HA -0.054 4.417 4.470 0.002 0.000 0.236 123 S C 1.546 176.191 174.600 0.074 0.000 1.007 123 S CA 1.071 59.344 58.200 0.122 0.000 0.965 123 S CB -0.375 62.949 63.200 0.206 0.000 0.773 123 S HN 0.590 nan 8.310 nan 0.000 0.504 124 L N 0.640 121.893 121.223 0.051 0.000 2.291 124 L HA 0.012 4.353 4.340 0.002 0.000 0.214 124 L C 2.427 179.303 176.870 0.010 0.000 1.120 124 L CA 0.877 55.732 54.840 0.025 0.000 0.799 124 L CB -0.593 41.471 42.059 0.008 0.000 0.925 124 L HN 0.394 nan 8.230 nan 0.000 0.446 125 G N -1.351 107.455 108.800 0.010 0.000 2.880 125 G HA2 -0.051 3.910 3.960 0.002 0.000 0.209 125 G HA3 -0.051 3.910 3.960 0.002 0.000 0.209 125 G C 0.430 175.332 174.900 0.003 0.000 1.157 125 G CA -0.193 44.904 45.100 -0.004 0.000 0.779 125 G HN 0.184 nan 8.290 nan 0.000 0.539 130 P HA 0.630 nan 4.420 nan 0.000 0.274 130 P C -2.664 174.630 177.300 -0.010 0.000 1.256 130 P CA -1.050 62.047 63.100 -0.006 0.000 0.795 130 P CB -0.492 31.204 31.700 -0.006 0.000 1.038 131 P HA 0.025 nan 4.420 nan 0.000 0.263 131 P C 0.616 177.903 177.300 -0.021 0.000 1.175 131 P CA 0.175 63.266 63.100 -0.015 0.000 0.761 131 P CB 0.397 32.089 31.700 -0.013 0.000 0.794 132 R N 1.948 122.430 120.500 -0.029 0.000 2.280 132 R HA 0.264 4.605 4.340 0.002 0.000 0.195 132 R C 0.441 176.710 176.300 -0.053 0.000 0.935 132 R CA 0.331 56.406 56.100 -0.041 0.000 1.033 132 R CB -0.014 30.258 30.300 -0.047 0.000 0.964 132 R HN 0.494 nan 8.270 nan 0.000 0.489 133 I N 2.108 122.651 120.570 -0.045 0.000 2.439 133 I HA 0.228 4.399 4.170 0.002 0.000 0.283 133 I C -0.864 175.238 176.117 -0.024 0.000 1.023 133 I CA -0.661 60.612 61.300 -0.045 0.000 1.100 133 I CB 1.667 39.634 38.000 -0.055 0.000 1.238 133 I HN -0.244 nan 8.210 nan 0.000 0.445 134 N N 6.164 124.857 118.700 -0.011 0.000 2.518 134 N HA 0.300 5.041 4.740 0.002 0.000 0.254 134 N C -0.479 175.036 175.510 0.009 0.000 0.979 134 N CA -0.392 52.659 53.050 0.002 0.000 0.930 134 N CB 2.254 40.750 38.487 0.016 0.000 1.152 134 N HN 0.179 nan 8.380 nan 0.000 0.505 135 V N 1.565 121.469 119.914 -0.016 0.000 2.655 135 V HA 0.058 4.179 4.120 0.002 0.000 0.300 135 V C 1.181 177.212 176.094 -0.105 0.000 1.044 135 V CA -0.486 61.785 62.300 -0.048 0.000 1.095 135 V CB 0.621 32.416 31.823 -0.047 0.000 0.952 135 V HN 0.750 nan 8.190 nan 0.000 0.485 136 S N 4.395 119.941 115.700 -0.256 0.000 2.573 136 S HA 0.272 4.743 4.470 0.002 0.000 0.277 136 S C 1.357 175.799 174.600 -0.262 0.000 1.346 136 S CA 0.030 57.973 58.200 -0.430 0.000 1.034 136 S CB 1.153 63.590 63.200 -1.272 0.000 0.879 136 S HN 1.108 nan 8.310 nan 0.000 0.528 137 A N 1.890 124.597 122.820 -0.188 0.000 1.902 137 A HA -0.112 4.209 4.320 0.002 0.000 0.217 137 A C 1.753 179.261 177.584 -0.127 0.000 1.181 137 A CA 1.662 53.630 52.037 -0.116 0.000 0.623 137 A CB -1.066 17.893 19.000 -0.068 0.000 0.818 137 A HN 1.004 nan 8.150 nan 0.000 0.443 138 D N -1.830 118.467 120.400 -0.171 0.000 2.349 138 D HA 0.237 4.878 4.640 0.002 0.000 0.224 138 D C 1.152 177.362 176.300 -0.149 0.000 1.029 138 D CA 0.845 54.764 54.000 -0.134 0.000 0.879 138 D CB -0.833 39.906 40.800 -0.101 0.000 0.906 138 D HN 0.842 nan 8.370 nan 0.000 0.528 139 G N 0.875 109.550 108.800 -0.208 0.000 2.198 139 G HA2 -0.336 3.625 3.960 0.002 0.000 0.260 139 G HA3 -0.336 3.625 3.960 0.002 0.000 0.260 139 G C 1.098 175.907 174.900 -0.151 0.000 1.025 139 G CA 0.296 45.297 45.100 -0.164 0.000 0.769 139 G HN 0.329 nan 8.290 nan 0.000 0.507 140 R N -1.299 119.062 120.500 -0.232 0.000 2.237 140 R HA 0.248 4.589 4.340 0.002 0.000 0.195 140 R C 0.901 177.215 176.300 0.023 0.000 0.956 140 R CA 1.517 57.569 56.100 -0.081 0.000 1.029 140 R CB 0.109 30.416 30.300 0.012 0.000 0.972 140 R HN 0.830 nan 8.270 nan 0.000 0.493 141 Y N -4.007 116.285 120.300 -0.013 0.000 2.705 141 Y HA 0.670 5.221 4.550 0.002 0.000 0.332 141 Y C -1.059 174.832 175.900 -0.015 0.000 1.221 141 Y CA -1.610 56.480 58.100 -0.016 0.000 1.059 141 Y CB 1.176 39.626 38.460 -0.016 0.000 1.298 141 Y HN -0.299 nan 8.280 nan 0.000 0.459 142 V N 1.480 121.530 119.914 0.227 0.000 2.577 142 V HA 0.458 4.579 4.120 0.002 0.000 0.303 142 V C -1.653 174.522 176.094 0.136 0.000 1.042 142 V CA -0.557 61.821 62.300 0.129 0.000 0.872 142 V CB 1.707 33.558 31.823 0.047 0.000 0.998 142 V HN 0.879 nan 8.190 nan 0.000 0.423 143 D N 5.541 126.014 120.400 0.121 0.000 2.249 143 D HA 0.708 5.349 4.640 0.002 0.000 0.246 143 D C -0.120 176.165 176.300 -0.024 0.000 1.114 143 D CA 0.397 54.425 54.000 0.047 0.000 0.854 143 D CB 1.687 42.523 40.800 0.061 0.000 1.132 143 D HN 0.915 nan 8.370 nan 0.000 0.461 144 A N 1.857 124.630 122.820 -0.078 0.000 2.414 144 A HA 0.730 5.052 4.320 0.002 0.000 0.306 144 A C 0.345 177.847 177.584 -0.137 0.000 1.054 144 A CA -0.846 51.111 52.037 -0.134 0.000 0.724 144 A CB 1.384 20.242 19.000 -0.237 0.000 1.267 144 A HN 0.561 nan 8.150 nan 0.000 0.418 145 G N 0.478 109.204 108.800 -0.123 0.000 2.380 145 G HA2 0.400 4.361 3.960 0.002 0.000 0.242 145 G HA3 0.400 4.361 3.960 0.002 0.000 0.242 145 G C 1.120 175.933 174.900 -0.145 0.000 1.298 145 G CA 0.267 45.301 45.100 -0.110 0.000 0.878 145 G HN 1.476 nan 8.290 nan 0.000 0.542 146 G N 1.328 110.054 108.800 -0.123 0.000 2.485 146 G HA2 -0.242 3.719 3.960 0.002 0.000 0.221 146 G HA3 -0.242 3.719 3.960 0.002 0.000 0.221 146 G C 1.461 176.294 174.900 -0.110 0.000 1.115 146 G CA 1.235 46.261 45.100 -0.123 0.000 0.751 146 G HN 0.733 nan 8.290 nan 0.000 0.567 147 E N 0.367 120.514 120.200 -0.089 0.000 2.371 147 E HA -0.020 4.331 4.350 0.002 0.000 0.194 147 E C 0.625 177.174 176.600 -0.086 0.000 1.012 147 E CA 0.118 56.486 56.400 -0.054 0.000 0.860 147 E CB -0.260 29.426 29.700 -0.023 0.000 0.811 147 E HN 0.285 nan 8.360 nan 0.000 0.502 148 Q N 1.620 121.330 119.800 -0.150 0.000 2.364 148 Q HA 0.165 4.506 4.340 0.002 0.000 0.267 148 Q C 0.275 176.118 176.000 -0.262 0.000 0.999 148 Q CA -0.054 55.634 55.803 -0.192 0.000 0.886 148 Q CB 1.664 30.269 28.738 -0.222 0.000 1.243 148 Q HN 0.170 nan 8.270 nan 0.000 0.415 149 V N -0.744 119.035 119.914 -0.224 0.000 2.607 149 V HA 0.187 4.308 4.120 0.002 0.000 0.289 149 V C 0.740 176.687 176.094 -0.246 0.000 1.053 149 V CA -0.779 61.383 62.300 -0.230 0.000 0.996 149 V CB 0.650 32.330 31.823 -0.238 0.000 0.995 149 V HN 0.872 nan 8.190 nan 0.000 0.476 150 W N 1.901 123.130 121.300 -0.118 0.000 2.350 150 W HA -0.119 4.542 4.660 0.002 0.000 0.289 150 W C 2.051 178.544 176.519 -0.044 0.000 1.215 150 W CA 1.398 58.737 57.345 -0.010 0.000 1.236 150 W CB -0.295 29.234 29.460 0.116 0.000 1.130 150 W HN 0.667 nan 8.180 nan 0.000 0.541 151 I N 0.639 121.155 120.570 -0.090 0.000 2.264 151 I HA -0.298 3.873 4.170 0.002 0.000 0.248 151 I C 1.804 177.824 176.117 -0.162 0.000 1.111 151 I CA 1.985 63.139 61.300 -0.243 0.000 1.382 151 I CB -0.512 37.080 38.000 -0.680 0.000 1.060 151 I HN -0.132 nan 8.210 nan 0.000 0.418 152 D N -0.243 120.045 120.400 -0.186 0.000 2.137 152 D HA -0.084 4.557 4.640 0.002 0.000 0.202 152 D C 2.431 178.695 176.300 -0.059 0.000 0.970 152 D CA 1.393 55.319 54.000 -0.124 0.000 0.837 152 D CB -0.287 40.426 40.800 -0.145 0.000 0.981 152 D HN 0.277 nan 8.370 nan 0.000 0.475 153 V N 1.588 121.471 119.914 -0.052 0.000 2.282 153 V HA -0.250 3.871 4.120 0.002 0.000 0.249 153 V C 2.552 178.724 176.094 0.129 0.000 1.057 153 V CA 1.247 63.548 62.300 0.003 0.000 1.032 153 V CB -0.544 31.243 31.823 -0.060 0.000 0.645 153 V HN 0.136 nan 8.190 nan 0.000 0.447 154 L N 0.182 121.536 121.223 0.218 0.000 2.017 154 L HA -0.164 4.177 4.340 0.002 0.000 0.208 154 L C 2.599 179.525 176.870 0.094 0.000 1.073 154 L CA 1.964 56.943 54.840 0.232 0.000 0.745 154 L CB -0.658 41.465 42.059 0.106 0.000 0.894 154 L HN 0.162 nan 8.230 nan 0.000 0.432 155 R N -0.636 119.880 120.500 0.027 0.000 2.081 155 R HA -0.118 4.223 4.340 0.002 0.000 0.235 155 R C 2.242 178.552 176.300 0.017 0.000 1.131 155 R CA 1.399 57.502 56.100 0.006 0.000 0.960 155 R CB -0.653 29.635 30.300 -0.020 0.000 0.856 155 R HN 0.553 nan 8.270 nan 0.000 0.436 156 A N 0.141 122.969 122.820 0.014 0.000 1.968 156 A HA -0.089 4.232 4.320 0.002 0.000 0.217 156 A C 2.142 179.741 177.584 0.024 0.000 1.169 156 A CA 1.443 53.486 52.037 0.009 0.000 0.638 156 A CB -0.240 18.756 19.000 -0.007 0.000 0.812 156 A HN 0.211 nan 8.150 nan 0.000 0.446 157 S N -0.018 115.713 115.700 0.053 0.000 2.355 157 S HA -0.049 4.422 4.470 0.002 0.000 0.222 157 S C 1.820 176.461 174.600 0.068 0.000 1.031 157 S CA 1.308 59.550 58.200 0.069 0.000 0.993 157 S CB -0.423 62.853 63.200 0.127 0.000 0.859 157 S HN 0.516 nan 8.310 nan 0.000 0.453 158 L N 1.280 122.550 121.223 0.078 0.000 2.083 158 L HA -0.122 4.219 4.340 0.002 0.000 0.209 158 L C 2.758 179.651 176.870 0.038 0.000 1.083 158 L CA 1.108 55.989 54.840 0.068 0.000 0.752 158 L CB -0.708 41.390 42.059 0.064 0.000 0.899 158 L HN 0.322 nan 8.230 nan 0.000 0.433 159 A N -0.215 122.621 122.820 0.026 0.000 2.024 159 A HA -0.174 4.147 4.320 0.002 0.000 0.220 159 A C 2.132 179.721 177.584 0.009 0.000 1.164 159 A CA 1.400 53.445 52.037 0.014 0.000 0.643 159 A CB -0.344 18.660 19.000 0.007 0.000 0.806 159 A HN 0.364 nan 8.150 nan 0.000 0.451 160 R N -1.716 118.789 120.500 0.009 0.000 2.552 160 R HA 0.258 4.599 4.340 0.002 0.000 0.314 160 R C 0.985 177.286 176.300 0.002 0.000 1.041 160 R CA 0.472 56.572 56.100 -0.001 0.000 1.076 160 R CB 0.049 30.342 30.300 -0.012 0.000 1.290 160 R HN 0.652 nan 8.270 nan 0.000 0.563 161 G N 1.162 109.971 108.800 0.015 0.000 2.155 161 G HA2 -0.295 3.666 3.960 0.002 0.000 0.257 161 G HA3 -0.295 3.666 3.960 0.002 0.000 0.257 161 G C 0.251 175.165 174.900 0.024 0.000 0.983 161 G CA 0.599 45.708 45.100 0.016 0.000 0.676 161 G HN 0.292 nan 8.290 nan 0.000 0.528 162 V N -3.597 116.340 119.914 0.039 0.000 3.158 162 V HA 1.066 5.187 4.120 0.002 0.000 0.315 162 V C 0.119 176.286 176.094 0.120 0.000 1.148 162 V CA -0.487 61.845 62.300 0.053 0.000 1.042 162 V CB 1.940 33.776 31.823 0.022 0.000 1.101 162 V HN 2.070 nan 8.190 nan 0.000 0.448 163 A N 1.035 123.947 122.820 0.153 0.000 2.577 163 A HA 0.863 5.184 4.320 0.002 0.000 0.297 163 A C -3.298 174.411 177.584 0.209 0.000 1.060 163 A CA -1.359 50.852 52.037 0.290 0.000 0.697 163 A CB 1.352 20.644 19.000 0.487 0.000 1.281 163 A HN 0.709 nan 8.150 nan 0.000 0.402 164 P HA 0.155 nan 4.420 nan 0.000 0.269 164 P C 0.432 177.561 177.300 -0.285 0.000 1.211 164 P CA 0.112 63.072 63.100 -0.232 0.000 0.781 164 P CB 0.487 31.796 31.700 -0.652 0.000 0.877 165 R N -0.227 120.015 120.500 -0.430 0.000 2.175 165 R HA 0.164 4.505 4.340 0.002 0.000 0.202 165 R C 0.676 176.691 176.300 -0.475 0.000 1.018 165 R CA 0.537 56.360 56.100 -0.463 0.000 1.029 165 R CB 0.107 29.927 30.300 -0.801 0.000 0.959 165 R HN 0.351 nan 8.270 nan 0.000 0.480 166 S N 0.095 115.409 115.700 -0.644 0.000 2.478 166 S HA 0.423 4.894 4.470 0.002 0.000 0.312 166 S C -1.501 172.622 174.600 -0.795 0.000 1.094 166 S CA -0.824 57.087 58.200 -0.482 0.000 1.081 166 S CB 0.613 63.610 63.200 -0.338 0.000 1.007 166 S HN 0.188 nan 8.310 nan 0.000 0.475 167 W N 1.496 122.662 121.300 -0.223 0.000 2.958 167 W HA 0.593 5.254 4.660 0.002 0.000 0.339 167 W C 0.392 176.746 176.519 -0.276 0.000 1.174 167 W CA -0.707 56.445 57.345 -0.321 0.000 1.064 167 W CB 0.941 30.295 29.460 -0.176 0.000 1.471 167 W HN 0.650 nan 8.180 nan 0.000 0.599 168 T N -2.523 112.044 114.554 0.022 0.000 2.950 168 T HA 0.245 4.596 4.350 0.002 0.000 0.288 168 T C 0.262 175.025 174.700 0.106 0.000 1.035 168 T CA -0.625 61.509 62.100 0.056 0.000 1.028 168 T CB 1.499 70.380 68.868 0.023 0.000 1.109 168 T HN 0.300 nan 8.240 nan 0.000 0.514 169 D N -0.642 119.838 120.400 0.133 0.000 2.218 169 D HA -0.016 4.625 4.640 0.002 0.000 0.204 169 D C -0.122 176.246 176.300 0.114 0.000 0.976 169 D CA 1.521 55.582 54.000 0.102 0.000 0.853 169 D CB -0.114 40.762 40.800 0.127 0.000 0.939 169 D HN 0.599 nan 8.370 nan 0.000 0.481 170 Y N 0.418 120.730 120.300 0.020 0.000 2.350 170 Y HA 0.295 4.846 4.550 0.001 0.000 0.338 170 Y C 0.414 176.363 175.900 0.081 0.000 0.961 170 Y CA -0.719 57.409 58.100 0.046 0.000 1.100 170 Y CB 1.038 39.523 38.460 0.042 0.000 1.179 170 Y HN -0.282 nan 8.280 nan 0.000 0.454 171 L N 5.619 126.645 121.223 -0.329 0.000 2.558 171 L HA 0.044 4.385 4.340 0.002 0.000 0.225 171 L C -0.072 176.622 176.870 -0.292 0.000 1.128 171 L CA 0.289 55.019 54.840 -0.183 0.000 0.868 171 L CB -0.091 41.872 42.059 -0.159 0.000 1.006 171 L HN 0.662 nan 8.230 nan 0.000 0.454 172 Y N 1.338 121.126 120.300 -0.853 0.000 2.955 172 Y HA 0.361 4.912 4.550 0.001 0.000 0.386 172 Y C 0.193 176.022 175.900 -0.118 0.000 1.069 172 Y CA -0.190 57.632 58.100 -0.464 0.000 1.764 172 Y CB -0.423 37.767 38.460 -0.448 0.000 1.646 172 Y HN 0.015 nan 8.280 nan 0.000 0.486 173 L N -0.316 120.960 121.223 0.089 0.000 2.323 173 L HA 0.585 4.926 4.340 0.002 0.000 0.265 173 L C 0.416 177.439 176.870 0.256 0.000 1.012 173 L CA -1.237 53.735 54.840 0.220 0.000 0.820 173 L CB 2.057 44.281 42.059 0.274 0.000 1.334 173 L HN 0.091 nan 8.230 nan 0.000 0.427 174 T N -2.109 112.565 114.554 0.201 0.000 2.909 174 T HA 0.292 4.643 4.350 0.002 0.000 0.289 174 T C 1.192 175.902 174.700 0.017 0.000 1.005 174 T CA -0.778 61.343 62.100 0.035 0.000 1.084 174 T CB 1.647 70.538 68.868 0.038 0.000 0.975 174 T HN 0.249 nan 8.240 nan 0.000 0.509 175 V N 3.212 122.887 119.914 -0.398 0.000 2.250 175 V HA -0.147 3.974 4.120 0.002 0.000 0.250 175 V C 2.866 178.967 176.094 0.011 0.000 1.060 175 V CA 2.651 64.692 62.300 -0.432 0.000 1.030 175 V CB -1.451 29.990 31.823 -0.637 0.000 0.643 175 V HN 1.127 nan 8.190 nan 0.000 0.445 176 G N -0.856 107.930 108.800 -0.022 0.000 2.443 176 G HA2 -0.066 3.895 3.960 0.002 0.000 0.219 176 G HA3 -0.066 3.895 3.960 0.002 0.000 0.219 176 G C 1.546 176.512 174.900 0.110 0.000 1.131 176 G CA 0.859 45.977 45.100 0.029 0.000 0.775 176 G HN 0.618 nan 8.290 nan 0.000 0.547 177 G N 0.792 109.681 108.800 0.149 0.000 2.404 177 G HA2 -0.162 3.799 3.960 0.002 0.000 0.215 177 G HA3 -0.162 3.799 3.960 0.002 0.000 0.215 177 G C 2.020 177.058 174.900 0.231 0.000 1.174 177 G CA 2.143 47.358 45.100 0.192 0.000 0.780 177 G HN 0.537 nan 8.290 nan 0.000 0.537 178 T N -0.314 114.428 114.554 0.313 0.000 2.867 178 T HA 0.080 4.431 4.350 0.002 0.000 0.268 178 T C 2.400 177.269 174.700 0.282 0.000 1.057 178 T CA 0.838 63.134 62.100 0.327 0.000 1.136 178 T CB -0.251 68.845 68.868 0.381 0.000 0.874 178 T HN 0.162 nan 8.240 nan 0.000 0.466 179 L N 0.983 122.361 121.223 0.258 0.000 2.291 179 L HA 0.058 4.399 4.340 0.002 0.000 0.214 179 L C 2.716 179.687 176.870 0.169 0.000 1.120 179 L CA 0.783 55.732 54.840 0.183 0.000 0.799 179 L CB -0.418 41.718 42.059 0.128 0.000 0.925 179 L HN 0.306 nan 8.230 nan 0.000 0.446 180 S N -0.541 115.268 115.700 0.182 0.000 2.561 180 S HA 0.001 4.472 4.470 0.002 0.000 0.225 180 S C 1.355 176.098 174.600 0.238 0.000 0.977 180 S CA 0.433 58.751 58.200 0.196 0.000 0.926 180 S CB -0.054 63.251 63.200 0.174 0.000 0.769 180 S HN 0.473 nan 8.310 nan 0.000 0.533 181 N N 0.245 119.097 118.700 0.252 0.000 2.804 181 N HA 0.361 5.102 4.740 0.002 0.000 0.233 181 N C 1.130 176.950 175.510 0.516 0.000 1.020 181 N CA 1.010 54.230 53.050 0.283 0.000 1.164 181 N CB 0.389 38.934 38.487 0.097 0.000 1.571 181 N HN 0.335 nan 8.380 nan 0.000 0.551 182 A N -0.648 122.499 122.820 0.544 0.000 1.595 182 A HA 0.399 4.720 4.320 0.002 0.000 0.199 182 A C 0.206 177.928 177.584 0.230 0.000 1.987 182 A CA 0.834 53.127 52.037 0.426 0.000 1.632 182 A CB -0.237 19.155 19.000 0.653 0.000 1.535 182 A HN 0.534 nan 8.150 nan 0.000 0.299 183 G N 0.717 109.719 108.800 0.336 0.000 2.929 183 G HA2 0.202 4.163 3.960 0.002 0.000 0.335 183 G HA3 0.202 4.163 3.960 0.002 0.000 0.335 183 G C -0.334 174.597 174.900 0.053 0.000 1.054 183 G CA 0.103 45.289 45.100 0.143 0.000 1.067 183 G HN 1.931 nan 8.290 nan 0.000 0.472 184 I N -0.962 119.686 120.570 0.130 0.000 2.530 184 I HA 0.972 5.143 4.170 0.002 0.000 0.297 184 I C 0.012 176.238 176.117 0.181 0.000 1.011 184 I CA -0.785 60.605 61.300 0.149 0.000 1.107 184 I CB 2.364 40.504 38.000 0.232 0.000 1.285 184 I HN 0.571 nan 8.210 nan 0.000 0.436 185 S N 2.508 118.304 115.700 0.160 0.000 2.815 185 S HA 0.553 5.024 4.470 0.002 0.000 0.296 185 S C 0.677 175.185 174.600 -0.153 0.000 1.224 185 S CA 0.016 58.264 58.200 0.080 0.000 0.938 185 S CB 0.805 64.101 63.200 0.160 0.000 1.285 185 S HN 0.996 nan 8.310 nan 0.000 0.549 186 G N 0.209 108.761 108.800 -0.413 0.000 2.776 186 G HA2 0.048 4.009 3.960 0.002 0.000 0.209 186 G HA3 0.048 4.009 3.960 0.002 0.000 0.209 186 G C 0.637 175.464 174.900 -0.123 0.000 1.145 186 G CA 0.530 45.142 45.100 -0.813 0.000 0.791 186 G HN 0.539 nan 8.290 nan 0.000 0.530 187 Q N 0.029 119.871 119.800 0.070 0.000 2.408 187 Q HA 0.407 4.748 4.340 0.002 0.000 0.205 187 Q C 2.502 178.405 176.000 -0.161 0.000 0.919 187 Q CA 0.661 56.499 55.803 0.058 0.000 0.932 187 Q CB 0.185 29.054 28.738 0.218 0.000 1.058 187 Q HN 0.338 nan 8.270 nan 0.000 0.517 188 A N 0.584 123.363 122.820 -0.069 0.000 2.067 188 A HA -0.118 4.203 4.320 0.002 0.000 0.219 188 A C 1.731 179.192 177.584 -0.205 0.000 1.158 188 A CA 0.885 52.846 52.037 -0.126 0.000 0.661 188 A CB -0.867 18.129 19.000 -0.006 0.000 0.801 188 A HN 0.575 nan 8.150 nan 0.000 0.452 189 F N 1.247 121.051 119.950 -0.245 0.000 2.216 189 F HA -0.137 4.391 4.527 0.002 0.000 0.300 189 F C 2.013 177.336 175.800 -0.794 0.000 1.085 189 F CA 1.356 59.123 58.000 -0.388 0.000 1.326 189 F CB -0.315 38.477 39.000 -0.346 0.000 1.027 189 F HN 0.302 nan 8.300 nan 0.000 0.497 190 R N -1.109 118.325 120.500 -1.776 0.000 2.250 190 R HA 0.151 4.492 4.340 0.002 0.000 0.194 190 R C 1.251 176.913 176.300 -1.063 0.000 0.927 190 R CA 0.629 55.582 56.100 -1.911 0.000 1.052 190 R CB -0.741 28.413 30.300 -1.909 0.000 1.055 190 R HN 0.329 nan 8.270 nan 0.000 0.537 191 H N 0.568 119.302 119.070 -0.560 0.000 2.705 191 H HA 0.296 4.853 4.556 0.002 0.000 0.269 191 H C 0.699 175.849 175.328 -0.297 0.000 0.998 191 H CA 0.768 56.623 56.048 -0.322 0.000 1.193 191 H CB 1.075 30.676 29.762 -0.268 0.000 1.485 191 H HN 0.472 nan 8.280 nan 0.000 0.521 192 G N 2.151 110.784 108.800 -0.278 0.000 2.829 192 G HA2 -0.204 3.757 3.960 0.002 0.000 0.628 192 G HA3 -0.204 3.757 3.960 0.002 0.000 0.628 192 G C -2.652 171.981 174.900 -0.444 0.000 1.412 192 G CA -0.603 44.257 45.100 -0.400 0.000 0.864 192 G HN 0.071 nan 8.290 nan 0.000 0.544 193 P HA 0.133 nan 4.420 nan 0.000 0.274 193 P C 0.768 177.845 177.300 -0.372 0.000 1.260 193 P CA 0.068 62.823 63.100 -0.575 0.000 0.793 193 P CB 0.402 31.509 31.700 -0.988 0.000 1.048 194 Q N -0.166 119.473 119.800 -0.268 0.000 2.170 194 Q HA -0.127 4.214 4.340 0.002 0.000 0.203 194 Q C 1.923 177.849 176.000 -0.123 0.000 0.976 194 Q CA 1.441 57.115 55.803 -0.215 0.000 0.858 194 Q CB -0.663 27.940 28.738 -0.225 0.000 0.907 194 Q HN 0.539 nan 8.270 nan 0.000 0.433 195 I N -2.765 117.729 120.570 -0.126 0.000 2.756 195 I HA -0.087 4.084 4.170 0.002 0.000 0.262 195 I C 1.473 177.517 176.117 -0.122 0.000 1.225 195 I CA 0.904 62.144 61.300 -0.100 0.000 1.472 195 I CB -0.025 37.943 38.000 -0.053 0.000 1.094 195 I HN -0.140 nan 8.210 nan 0.000 0.454 196 S N 1.070 116.662 115.700 -0.179 0.000 2.593 196 S HA 0.167 4.638 4.470 0.002 0.000 0.217 196 S C 0.811 175.370 174.600 -0.069 0.000 0.966 196 S CA -0.008 58.115 58.200 -0.128 0.000 0.914 196 S CB -0.381 62.691 63.200 -0.214 0.000 0.776 196 S HN 0.545 nan 8.310 nan 0.000 0.523 197 N N 1.467 120.126 118.700 -0.070 0.000 2.497 197 N HA 0.202 4.943 4.740 0.002 0.000 0.284 197 N C -1.195 174.321 175.510 0.011 0.000 1.459 197 N CA 0.138 53.160 53.050 -0.046 0.000 0.899 197 N CB 1.593 40.008 38.487 -0.119 0.000 1.316 197 N HN 0.057 nan 8.380 nan 0.000 0.500 198 V N 1.690 121.645 119.914 0.067 0.000 2.444 198 V HA 0.267 4.388 4.120 0.002 0.000 0.294 198 V C 1.047 177.274 176.094 0.222 0.000 1.022 198 V CA -0.487 61.890 62.300 0.128 0.000 0.850 198 V CB 2.180 34.067 31.823 0.107 0.000 0.992 198 V HN 0.072 nan 8.190 nan 0.000 0.426 199 L N 3.282 124.560 121.223 0.090 0.000 2.127 199 L HA 0.214 4.555 4.340 0.002 0.000 0.203 199 L C 0.991 177.807 176.870 -0.090 0.000 1.080 199 L CA 1.350 56.174 54.840 -0.026 0.000 0.768 199 L CB -0.142 41.828 42.059 -0.148 0.000 0.924 199 L HN 0.945 nan 8.230 nan 0.000 0.444 200 E N -2.397 117.808 120.200 0.008 0.000 2.429 200 E HA 0.591 4.942 4.350 0.002 0.000 0.280 200 E C -1.209 175.465 176.600 0.123 0.000 1.068 200 E CA -0.743 55.671 56.400 0.023 0.000 0.837 200 E CB 1.493 31.104 29.700 -0.149 0.000 1.357 200 E HN -0.129 nan 8.360 nan 0.000 0.455 201 M N 0.737 120.417 119.600 0.133 0.000 2.531 201 M HA 0.397 4.878 4.480 0.002 0.000 0.286 201 M C -1.762 174.544 176.300 0.011 0.000 1.232 201 M CA -1.024 54.316 55.300 0.067 0.000 0.877 201 M CB 2.463 35.112 32.600 0.081 0.000 1.726 201 M HN 0.447 nan 8.290 nan 0.000 0.463 202 D N 1.901 122.287 120.400 -0.024 0.000 2.280 202 D HA 0.521 5.162 4.640 0.002 0.000 0.236 202 D C -1.139 175.125 176.300 -0.059 0.000 1.082 202 D CA -0.039 53.937 54.000 -0.040 0.000 0.834 202 D CB 1.952 42.724 40.800 -0.046 0.000 1.100 202 D HN 0.164 nan 8.370 nan 0.000 0.486 203 V N 3.860 123.736 119.914 -0.063 0.000 2.483 203 V HA 0.347 4.468 4.120 0.002 0.000 0.297 203 V C 0.236 176.283 176.094 -0.079 0.000 1.027 203 V CA -0.788 61.457 62.300 -0.091 0.000 0.855 203 V CB 1.808 33.569 31.823 -0.105 0.000 0.995 203 V HN 0.387 nan 8.190 nan 0.000 0.424 204 I N 4.938 125.449 120.570 -0.099 0.000 2.322 204 I HA 0.255 4.426 4.170 0.002 0.000 0.292 204 I C 1.152 177.248 176.117 -0.035 0.000 1.060 204 I CA -0.043 61.221 61.300 -0.061 0.000 1.309 204 I CB 1.224 39.183 38.000 -0.068 0.000 1.415 204 I HN 0.762 nan 8.210 nan 0.000 0.492 205 T N 1.841 116.414 114.554 0.032 0.000 2.766 205 T HA 0.154 4.505 4.350 0.002 0.000 0.295 205 T C 1.451 176.223 174.700 0.120 0.000 1.024 205 T CA -0.222 61.947 62.100 0.115 0.000 1.018 205 T CB 1.393 70.425 68.868 0.275 0.000 1.002 205 T HN 0.714 nan 8.240 nan 0.000 0.532 206 G N -1.132 107.747 108.800 0.132 0.000 2.625 206 G HA2 -0.116 3.845 3.960 0.002 0.000 0.214 206 G HA3 -0.116 3.845 3.960 0.002 0.000 0.214 206 G C 1.290 176.123 174.900 -0.112 0.000 1.132 206 G CA 0.147 45.253 45.100 0.011 0.000 0.782 206 G HN 0.928 nan 8.290 nan 0.000 0.538 207 H N -0.074 118.995 119.070 -0.001 0.000 2.535 207 H HA 0.122 4.679 4.556 0.002 0.000 0.273 207 H C 2.163 177.458 175.328 -0.056 0.000 0.983 207 H CA 0.805 56.828 56.048 -0.041 0.000 1.238 207 H CB 0.530 30.276 29.762 -0.026 0.000 1.412 207 H HN 0.437 nan 8.280 nan 0.000 0.562 208 G N 1.456 110.294 108.800 0.062 0.000 2.130 208 G HA2 -0.233 3.728 3.960 0.002 0.000 0.216 208 G HA3 -0.233 3.728 3.960 0.002 0.000 0.216 208 G C 0.004 174.920 174.900 0.027 0.000 0.999 208 G CA 0.206 45.315 45.100 0.014 0.000 0.686 208 G HN 0.466 nan 8.290 nan 0.000 0.515 209 E N -0.000 120.233 120.200 0.056 0.000 2.151 209 E HA 0.601 4.952 4.350 0.002 0.000 0.275 209 E C 0.408 177.021 176.600 0.020 0.000 0.936 209 E CA -1.085 55.336 56.400 0.034 0.000 0.777 209 E CB 0.558 30.282 29.700 0.039 0.000 1.108 209 E HN 0.211 nan 8.360 nan 0.000 0.401 210 M N 5.146 124.747 119.600 0.001 0.000 2.184 210 M HA 0.174 4.655 4.480 0.002 0.000 0.351 210 M C -1.801 174.493 176.300 -0.011 0.000 1.395 210 M CA -0.086 55.206 55.300 -0.012 0.000 1.117 210 M CB 0.668 33.258 32.600 -0.017 0.000 1.708 210 M HN 0.220 nan 8.290 nan 0.000 0.468 211 V N 4.919 124.823 119.914 -0.017 0.000 2.577 211 V HA 0.459 4.580 4.120 0.002 0.000 0.303 211 V C -0.215 175.863 176.094 -0.027 0.000 1.042 211 V CA -0.788 61.502 62.300 -0.015 0.000 0.872 211 V CB 2.060 33.883 31.823 0.000 0.000 0.998 211 V HN 0.847 nan 8.190 nan 0.000 0.423 212 T N 4.509 119.045 114.554 -0.028 0.000 2.771 212 T HA 0.499 4.850 4.350 0.002 0.000 0.291 212 T C -0.135 174.543 174.700 -0.037 0.000 0.954 212 T CA -0.239 61.840 62.100 -0.035 0.000 1.045 212 T CB 0.416 69.257 68.868 -0.045 0.000 0.917 212 T HN 0.998 nan 8.240 nan 0.000 0.484 213 C N 2.023 121.311 119.300 -0.020 0.000 2.797 213 C HA 0.992 5.453 4.460 0.002 0.000 0.306 213 C C 0.086 174.996 174.990 -0.133 0.000 1.207 213 C CA -0.915 58.089 59.018 -0.022 0.000 1.507 213 C CB 0.918 28.697 27.740 0.064 0.000 2.028 213 C HN 0.970 nan 8.230 nan 0.000 0.475 214 S N 0.887 116.338 115.700 -0.415 0.000 2.800 214 S HA 0.521 4.992 4.470 0.002 0.000 0.293 214 S C 0.222 174.261 174.600 -0.934 0.000 1.209 214 S CA -0.596 56.974 58.200 -1.049 0.000 0.884 214 S CB 0.838 63.688 63.200 -0.585 0.000 1.244 214 S HN 0.700 nan 8.310 nan 0.000 0.540 215 K N 0.194 120.097 120.400 -0.829 0.000 2.360 215 K HA 0.070 4.391 4.320 0.002 0.000 0.201 215 K C 1.595 178.072 176.600 -0.205 0.000 1.046 215 K CA 1.381 57.456 56.287 -0.353 0.000 0.945 215 K CB -0.473 31.901 32.500 -0.212 0.000 0.750 215 K HN 0.495 nan 8.250 nan 0.000 0.464 216 Q N -0.111 119.555 119.800 -0.224 0.000 2.103 216 Q HA 0.096 4.437 4.340 0.002 0.000 0.193 216 Q C 0.110 176.039 176.000 -0.119 0.000 0.986 216 Q CA 0.199 55.918 55.803 -0.140 0.000 0.834 216 Q CB -0.142 28.519 28.738 -0.128 0.000 0.915 216 Q HN 0.095 nan 8.270 nan 0.000 0.483 217 L N 2.144 123.288 121.223 -0.133 0.000 2.361 217 L HA 0.186 4.527 4.340 0.002 0.000 0.278 217 L C -0.863 175.958 176.870 -0.082 0.000 1.113 217 L CA 0.405 55.189 54.840 -0.094 0.000 0.849 217 L CB -0.348 41.658 42.059 -0.088 0.000 1.155 217 L HN 0.490 nan 8.230 nan 0.000 0.452 218 N N 2.837 121.513 118.700 -0.040 0.000 2.714 218 N HA -0.256 4.485 4.740 0.002 0.000 0.253 218 N C 1.040 176.556 175.510 0.010 0.000 1.024 218 N CA 0.648 53.696 53.050 -0.004 0.000 0.726 218 N CB -0.707 37.784 38.487 0.006 0.000 0.908 218 N HN 0.820 nan 8.380 nan 0.000 0.542 219 A N 0.485 123.303 122.820 -0.002 0.000 2.019 219 A HA -0.247 4.075 4.320 0.002 0.000 0.219 219 A C 2.074 179.713 177.584 0.092 0.000 1.164 219 A CA 1.822 53.882 52.037 0.038 0.000 0.644 219 A CB -0.200 18.803 19.000 0.004 0.000 0.805 219 A HN 0.698 nan 8.150 nan 0.000 0.449 220 D N 0.185 120.615 120.400 0.050 0.000 2.117 220 D HA -0.178 4.463 4.640 0.002 0.000 0.198 220 D C 1.796 178.070 176.300 -0.043 0.000 0.982 220 D CA 1.475 55.491 54.000 0.027 0.000 0.828 220 D CB -0.749 40.079 40.800 0.048 0.000 0.967 220 D HN 0.365 nan 8.370 nan 0.000 0.464 221 L N -0.493 120.681 121.223 -0.081 0.000 2.056 221 L HA 0.026 4.367 4.340 0.002 0.000 0.207 221 L C 2.354 179.123 176.870 -0.169 0.000 1.078 221 L CA 1.100 55.734 54.840 -0.344 0.000 0.749 221 L CB -0.901 40.866 42.059 -0.488 0.000 0.901 221 L HN -0.035 nan 8.230 nan 0.000 0.433 222 F N 0.663 120.516 119.950 -0.161 0.000 2.091 222 F HA -0.277 4.251 4.527 0.002 0.000 0.299 222 F C 2.119 177.882 175.800 -0.061 0.000 1.103 222 F CA 2.201 60.143 58.000 -0.097 0.000 1.228 222 F CB -0.379 38.580 39.000 -0.069 0.000 0.984 222 F HN 0.213 nan 8.300 nan 0.000 0.477 223 D N 0.193 120.604 120.400 0.019 0.000 2.117 223 D HA -0.099 4.542 4.640 0.002 0.000 0.198 223 D C 2.384 178.641 176.300 -0.072 0.000 0.982 223 D CA 1.420 55.402 54.000 -0.030 0.000 0.828 223 D CB -0.706 40.129 40.800 0.057 0.000 0.967 223 D HN 0.371 nan 8.370 nan 0.000 0.464 224 A N 0.508 123.220 122.820 -0.180 0.000 1.877 224 A HA -0.136 4.185 4.320 0.002 0.000 0.216 224 A C 2.485 180.044 177.584 -0.041 0.000 1.186 224 A CA 1.311 53.141 52.037 -0.346 0.000 0.620 224 A CB -0.738 17.672 19.000 -0.984 0.000 0.822 224 A HN 0.150 nan 8.150 nan 0.000 0.443 225 V N 0.247 120.132 119.914 -0.048 0.000 2.427 225 V HA -0.085 4.036 4.120 0.002 0.000 0.248 225 V C 1.143 177.298 176.094 0.100 0.000 1.051 225 V CA 0.736 63.103 62.300 0.111 0.000 1.048 225 V CB -0.847 30.965 31.823 -0.017 0.000 0.666 225 V HN 0.453 nan 8.190 nan 0.000 0.456 226 L N 1.482 122.689 121.223 -0.026 0.000 2.456 226 L HA 0.404 4.745 4.340 0.002 0.000 0.277 226 L C 1.367 178.343 176.870 0.177 0.000 1.124 226 L CA 0.778 55.616 54.840 -0.004 0.000 0.880 226 L CB -0.292 41.652 42.059 -0.191 0.000 1.192 226 L HN 0.434 nan 8.230 nan 0.000 0.463 227 G N 2.582 111.535 108.800 0.254 0.000 2.148 227 G HA2 -0.268 3.694 3.960 0.002 0.000 0.254 227 G HA3 -0.268 3.694 3.960 0.002 0.000 0.254 227 G C 0.853 176.041 174.900 0.481 0.000 0.981 227 G CA 0.200 45.529 45.100 0.382 0.000 0.670 227 G HN 0.879 nan 8.290 nan 0.000 0.528 228 G N -0.152 108.917 108.800 0.448 0.000 2.920 228 G HA2 0.383 4.344 3.960 0.002 0.000 0.208 228 G HA3 0.383 4.344 3.960 0.002 0.000 0.208 228 G C 1.134 176.276 174.900 0.403 0.000 1.159 228 G CA 0.554 46.017 45.100 0.605 0.000 0.784 228 G HN 1.445 nan 8.290 nan 0.000 0.535 229 L N -1.038 120.374 121.223 0.315 0.000 3.843 229 L HA -0.234 4.107 4.340 0.002 0.000 0.411 229 L C 1.598 178.541 176.870 0.122 0.000 1.205 229 L CA 0.207 55.178 54.840 0.217 0.000 0.945 229 L CB -1.934 40.271 42.059 0.243 0.000 1.929 229 L HN 0.589 nan 8.230 nan 0.000 0.934 230 G N -0.902 107.970 108.800 0.121 0.000 2.225 230 G HA2 -0.323 3.638 3.960 0.002 0.000 0.267 230 G HA3 -0.323 3.638 3.960 0.002 0.000 0.267 230 G C 0.761 175.668 174.900 0.012 0.000 1.024 230 G CA 0.697 45.880 45.100 0.138 0.000 0.784 230 G HN 0.513 nan 8.290 nan 0.000 0.507 231 Q N -1.490 118.127 119.800 -0.306 0.000 2.398 231 Q HA 0.237 4.578 4.340 0.002 0.000 0.204 231 Q C 1.765 177.335 176.000 -0.716 0.000 0.932 231 Q CA 0.974 56.389 55.803 -0.648 0.000 0.916 231 Q CB 0.023 28.117 28.738 -1.074 0.000 1.024 231 Q HN 0.726 nan 8.270 nan 0.000 0.504 232 F N -1.168 118.769 119.950 -0.022 0.000 2.752 232 F HA 0.485 5.013 4.527 0.002 0.000 0.310 232 F C 1.088 176.872 175.800 -0.027 0.000 1.097 232 F CA 0.192 58.158 58.000 -0.058 0.000 1.238 232 F CB 0.984 39.885 39.000 -0.165 0.000 1.061 232 F HN -0.054 nan 8.300 nan 0.000 0.591 233 G N -0.184 108.690 108.800 0.122 0.000 2.321 233 G HA2 0.356 4.317 3.960 0.002 0.000 0.298 233 G HA3 0.356 4.317 3.960 0.002 0.000 0.298 233 G C -2.220 172.565 174.900 -0.191 0.000 1.385 233 G CA -0.674 44.436 45.100 0.017 0.000 0.856 233 G HN -0.076 nan 8.290 nan 0.000 0.584 234 V N 0.980 120.603 119.914 -0.484 0.000 2.394 234 V HA 0.644 4.765 4.120 0.002 0.000 0.282 234 V C 0.328 176.199 176.094 -0.373 0.000 1.031 234 V CA -0.910 60.915 62.300 -0.792 0.000 0.881 234 V CB 0.771 31.706 31.823 -1.481 0.000 0.982 234 V HN 0.614 nan 8.190 nan 0.000 0.451 235 I N 6.716 127.129 120.570 -0.262 0.000 2.517 235 I HA 0.173 4.344 4.170 0.002 0.000 0.285 235 I C 1.498 177.521 176.117 -0.156 0.000 1.106 235 I CA 0.529 61.735 61.300 -0.156 0.000 1.402 235 I CB 1.359 39.301 38.000 -0.097 0.000 1.399 235 I HN 0.866 nan 8.210 nan 0.000 0.535 236 T N 2.698 117.177 114.554 -0.125 0.000 2.990 236 T HA 0.179 4.530 4.350 0.002 0.000 0.249 236 T C 0.691 175.340 174.700 -0.084 0.000 1.039 236 T CA -0.193 61.845 62.100 -0.103 0.000 1.036 236 T CB 0.332 69.146 68.868 -0.089 0.000 0.994 236 T HN 0.575 nan 8.240 nan 0.000 0.489 237 R N 0.348 120.802 120.500 -0.077 0.000 2.584 237 R HA 0.676 5.017 4.340 0.002 0.000 0.276 237 R C -2.202 174.062 176.300 -0.060 0.000 1.046 237 R CA -0.570 55.488 56.100 -0.069 0.000 0.906 237 R CB 1.897 32.165 30.300 -0.053 0.000 1.215 237 R HN 0.252 nan 8.270 nan 0.000 0.449 238 A N 3.865 126.643 122.820 -0.070 0.000 2.356 238 A HA 0.526 4.847 4.320 0.002 0.000 0.310 238 A C -1.026 176.534 177.584 -0.040 0.000 1.075 238 A CA -0.774 51.236 52.037 -0.046 0.000 0.746 238 A CB 1.424 20.390 19.000 -0.057 0.000 1.221 238 A HN 0.766 nan 8.150 nan 0.000 0.443 239 R N 2.502 122.988 120.500 -0.023 0.000 2.204 239 R HA 0.574 4.915 4.340 0.002 0.000 0.341 239 R C -1.333 174.969 176.300 0.004 0.000 1.035 239 R CA -0.063 56.011 56.100 -0.044 0.000 0.887 239 R CB -0.008 30.188 30.300 -0.175 0.000 1.114 239 R HN 0.648 nan 8.270 nan 0.000 0.473 240 I N 3.826 124.424 120.570 0.046 0.000 2.354 240 I HA 0.347 4.518 4.170 0.002 0.000 0.292 240 I C 0.339 176.504 176.117 0.080 0.000 0.989 240 I CA -0.749 60.587 61.300 0.062 0.000 1.188 240 I CB 1.948 39.990 38.000 0.071 0.000 1.342 240 I HN 0.680 nan 8.210 nan 0.000 0.457 241 A N 6.640 129.487 122.820 0.044 0.000 2.511 241 A HA 0.457 4.778 4.320 0.002 0.000 0.242 241 A C 0.045 177.622 177.584 -0.012 0.000 1.069 241 A CA -0.132 51.926 52.037 0.035 0.000 0.763 241 A CB 0.077 19.075 19.000 -0.004 0.000 1.001 241 A HN 0.669 nan 8.150 nan 0.000 0.498 242 V N 0.614 120.533 119.914 0.009 0.000 3.046 242 V HA 0.925 5.046 4.120 0.002 0.000 0.316 242 V C -0.441 175.639 176.094 -0.023 0.000 1.104 242 V CA -0.619 61.673 62.300 -0.013 0.000 1.006 242 V CB 1.712 33.546 31.823 0.018 0.000 1.058 242 V HN 1.090 nan 8.190 nan 0.000 0.440 243 E N 1.082 121.271 120.200 -0.019 0.000 2.378 243 E HA 0.677 5.028 4.350 0.002 0.000 0.265 243 E C -3.119 173.482 176.600 0.001 0.000 0.932 243 E CA -2.597 53.793 56.400 -0.017 0.000 0.795 243 E CB 1.984 31.660 29.700 -0.040 0.000 1.296 243 E HN 0.466 nan 8.360 nan 0.000 0.438 244 P HA 0.049 nan 4.420 nan 0.000 0.264 244 P C -0.872 176.414 177.300 -0.023 0.000 1.193 244 P CA 0.177 63.270 63.100 -0.011 0.000 0.763 244 P CB 0.638 32.328 31.700 -0.017 0.000 0.810 245 A N 6.249 129.066 122.820 -0.005 0.000 2.451 245 A HA 0.367 4.688 4.320 0.002 0.000 0.266 245 A C -1.732 175.779 177.584 -0.122 0.000 1.119 245 A CA -0.966 51.064 52.037 -0.011 0.000 0.786 245 A CB -0.947 18.100 19.000 0.078 0.000 1.061 245 A HN 0.403 nan 8.150 nan 0.000 0.503 246 P HA 0.304 nan 4.420 nan 0.000 0.272 246 P C 0.558 177.687 177.300 -0.286 0.000 1.230 246 P CA 0.198 63.065 63.100 -0.390 0.000 0.788 246 P CB 1.326 32.632 31.700 -0.657 0.000 0.949 247 A N 2.611 125.289 122.820 -0.237 0.000 1.956 247 A HA 0.120 4.441 4.320 0.002 0.000 0.212 247 A C 1.040 178.522 177.584 -0.170 0.000 1.188 247 A CA 0.738 52.685 52.037 -0.149 0.000 0.675 247 A CB 0.004 18.920 19.000 -0.141 0.000 0.845 247 A HN 0.527 nan 8.150 nan 0.000 0.455 248 R N -1.699 118.563 120.500 -0.396 0.000 2.837 248 R HA 0.689 5.030 4.340 0.002 0.000 0.271 248 R C -1.321 174.758 176.300 -0.367 0.000 0.993 248 R CA -0.287 55.566 56.100 -0.412 0.000 0.931 248 R CB 2.084 31.993 30.300 -0.652 0.000 1.206 248 R HN 0.221 nan 8.270 nan 0.000 0.474 249 A N 1.805 124.551 122.820 -0.122 0.000 2.335 249 A HA 0.469 4.790 4.320 0.002 0.000 0.304 249 A C -0.736 176.915 177.584 0.111 0.000 1.118 249 A CA -0.662 51.335 52.037 -0.067 0.000 0.757 249 A CB 1.131 19.962 19.000 -0.281 0.000 1.188 249 A HN 0.574 nan 8.150 nan 0.000 0.460 250 R N 2.199 122.853 120.500 0.256 0.000 2.316 250 R HA 0.300 4.641 4.340 0.002 0.000 0.314 250 R C -1.298 175.141 176.300 0.232 0.000 1.069 250 R CA -0.145 56.114 56.100 0.265 0.000 0.959 250 R CB 0.191 30.615 30.300 0.206 0.000 0.987 250 R HN 0.679 nan 8.270 nan 0.000 0.446 251 W N 6.641 127.987 121.300 0.076 0.000 2.411 251 W HA 0.502 5.163 4.660 0.001 0.000 0.317 251 W C -1.591 175.092 176.519 0.273 0.000 1.030 251 W CA -1.100 56.310 57.345 0.108 0.000 1.239 251 W CB 1.164 30.733 29.460 0.183 0.000 1.304 251 W HN 0.320 nan 8.180 nan 0.000 0.437 252 V N 7.869 128.082 119.914 0.499 0.000 2.680 252 V HA 0.636 4.758 4.120 0.002 0.000 0.309 252 V C -0.671 175.485 176.094 0.105 0.000 1.052 252 V CA -0.925 61.559 62.300 0.306 0.000 0.908 252 V CB 2.112 34.048 31.823 0.189 0.000 1.001 252 V HN 0.465 nan 8.190 nan 0.000 0.431 253 R N 5.047 125.558 120.500 0.018 0.000 2.494 253 R HA 0.658 4.999 4.340 0.002 0.000 0.305 253 R C -1.841 174.609 176.300 0.251 0.000 0.959 253 R CA -0.838 55.251 56.100 -0.019 0.000 0.864 253 R CB 1.839 31.875 30.300 -0.440 0.000 1.159 253 R HN 0.392 nan 8.270 nan 0.000 0.446 254 L N 3.156 124.520 121.223 0.235 0.000 2.341 254 L HA 0.470 4.811 4.340 0.002 0.000 0.278 254 L C -0.429 176.644 176.870 0.338 0.000 1.005 254 L CA -0.837 54.078 54.840 0.125 0.000 0.818 254 L CB 1.949 44.004 42.059 -0.006 0.000 1.259 254 L HN 0.320 nan 8.230 nan 0.000 0.418 255 V N 4.094 124.169 119.914 0.268 0.000 2.472 255 V HA 0.515 4.636 4.120 0.002 0.000 0.290 255 V C -0.821 175.267 176.094 -0.009 0.000 1.037 255 V CA -0.659 61.796 62.300 0.259 0.000 0.908 255 V CB 1.397 33.384 31.823 0.273 0.000 0.985 255 V HN 0.541 nan 8.190 nan 0.000 0.454 256 Y N 1.276 121.709 120.300 0.221 0.000 2.545 256 Y HA 0.466 5.017 4.550 0.002 0.000 0.348 256 Y C 1.055 177.065 175.900 0.183 0.000 1.002 256 Y CA -0.718 57.514 58.100 0.220 0.000 1.039 256 Y CB 2.491 41.146 38.460 0.325 0.000 1.271 256 Y HN 0.654 nan 8.280 nan 0.000 0.467 257 T N -3.847 110.884 114.554 0.295 0.000 3.010 257 T HA 0.128 4.479 4.350 0.002 0.000 0.257 257 T C -0.361 174.549 174.700 0.349 0.000 1.020 257 T CA -0.022 62.221 62.100 0.238 0.000 0.938 257 T CB 0.092 69.005 68.868 0.075 0.000 1.049 257 T HN 0.450 nan 8.240 nan 0.000 0.522 258 D N 0.427 121.046 120.400 0.364 0.000 2.381 258 D HA 0.347 4.988 4.640 0.002 0.000 0.235 258 D C 0.372 176.767 176.300 0.158 0.000 1.068 258 D CA -1.259 52.905 54.000 0.273 0.000 0.832 258 D CB 0.913 41.834 40.800 0.202 0.000 1.101 258 D HN -0.006 nan 8.370 nan 0.000 0.515 259 F N 4.329 124.205 119.950 -0.123 0.000 2.171 259 F HA -0.084 4.444 4.527 0.002 0.000 0.300 259 F C 1.943 177.652 175.800 -0.151 0.000 1.090 259 F CA 1.795 59.512 58.000 -0.471 0.000 1.293 259 F CB -0.044 38.703 39.000 -0.420 0.000 1.013 259 F HN 0.485 nan 8.300 nan 0.000 0.486 260 A N 0.428 123.227 122.820 -0.035 0.000 1.908 260 A HA -0.116 4.205 4.320 0.002 0.000 0.218 260 A C 2.427 179.915 177.584 -0.161 0.000 1.181 260 A CA 1.998 53.982 52.037 -0.087 0.000 0.627 260 A CB -1.578 17.448 19.000 0.043 0.000 0.818 260 A HN 0.507 nan 8.150 nan 0.000 0.445 261 A N -1.153 121.632 122.820 -0.059 0.000 1.898 261 A HA 0.035 4.356 4.320 0.002 0.000 0.216 261 A C 2.042 179.468 177.584 -0.263 0.000 1.181 261 A CA 1.535 53.573 52.037 0.002 0.000 0.620 261 A CB -0.738 18.413 19.000 0.253 0.000 0.819 261 A HN 0.755 nan 8.150 nan 0.000 0.442 262 F N 2.321 121.847 119.950 -0.706 0.000 2.069 262 F HA -0.255 4.273 4.527 0.002 0.000 0.298 262 F C 2.729 178.075 175.800 -0.756 0.000 1.113 262 F CA 2.397 59.696 58.000 -1.168 0.000 1.214 262 F CB -0.612 37.839 39.000 -0.915 0.000 0.978 262 F HN 0.305 nan 8.300 nan 0.000 0.474 263 S N 0.793 115.905 115.700 -0.979 0.000 2.383 263 S HA -0.098 4.373 4.470 0.002 0.000 0.227 263 S C 2.277 176.610 174.600 -0.446 0.000 1.026 263 S CA 0.842 58.539 58.200 -0.838 0.000 0.981 263 S CB -1.355 61.298 63.200 -0.913 0.000 0.818 263 S HN 0.530 nan 8.310 nan 0.000 0.472 264 A N 2.239 124.854 122.820 -0.342 0.000 1.902 264 A HA -0.119 4.202 4.320 0.002 0.000 0.217 264 A C 1.968 179.445 177.584 -0.177 0.000 1.181 264 A CA 1.810 53.735 52.037 -0.186 0.000 0.623 264 A CB -0.947 17.987 19.000 -0.110 0.000 0.818 264 A HN 0.493 nan 8.150 nan 0.000 0.443 265 D N -0.682 119.588 120.400 -0.218 0.000 2.149 265 D HA -0.098 4.543 4.640 0.002 0.000 0.201 265 D C 2.225 178.403 176.300 -0.203 0.000 0.972 265 D CA 1.064 54.986 54.000 -0.130 0.000 0.835 265 D CB -0.325 40.481 40.800 0.011 0.000 0.966 265 D HN 0.579 nan 8.370 nan 0.000 0.476 266 Q N 0.306 119.882 119.800 -0.373 0.000 2.084 266 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 266 Q C 1.985 177.793 176.000 -0.319 0.000 0.978 266 Q CA 1.061 56.633 55.803 -0.384 0.000 0.844 266 Q CB -0.046 28.382 28.738 -0.518 0.000 0.898 266 Q HN 0.433 nan 8.270 nan 0.000 0.426 267 E N 0.221 120.265 120.200 -0.260 0.000 2.106 267 E HA -0.163 4.188 4.350 0.002 0.000 0.192 267 E C 2.039 178.556 176.600 -0.138 0.000 0.984 267 E CA 0.480 56.762 56.400 -0.197 0.000 0.806 267 E CB -0.018 29.605 29.700 -0.129 0.000 0.750 267 E HN 0.180 nan 8.360 nan 0.000 0.458 268 R N 0.610 121.042 120.500 -0.114 0.000 2.073 268 R HA -0.109 4.232 4.340 0.002 0.000 0.234 268 R C 2.277 178.538 176.300 -0.066 0.000 1.134 268 R CA 1.050 57.112 56.100 -0.064 0.000 0.952 268 R CB -0.158 30.120 30.300 -0.036 0.000 0.850 268 R HN 0.162 nan 8.270 nan 0.000 0.433 269 L N -0.265 120.886 121.223 -0.119 0.000 2.275 269 L HA -0.091 4.250 4.340 0.002 0.000 0.215 269 L C 1.883 178.604 176.870 -0.248 0.000 1.119 269 L CA 1.465 56.217 54.840 -0.147 0.000 0.790 269 L CB -0.153 41.797 42.059 -0.183 0.000 0.919 269 L HN 0.392 nan 8.230 nan 0.000 0.443 270 T N -4.333 110.044 114.554 -0.295 0.000 3.040 270 T HA 0.405 4.756 4.350 0.002 0.000 0.266 270 T C 0.707 175.485 174.700 0.129 0.000 1.005 270 T CA 0.077 61.968 62.100 -0.349 0.000 0.906 270 T CB 0.208 68.674 68.868 -0.670 0.000 1.082 270 T HN 0.111 nan 8.240 nan 0.000 0.531 271 A N 3.663 126.536 122.820 0.089 0.000 2.462 271 A HA 0.578 4.899 4.320 0.002 0.000 0.243 271 A C -2.225 175.481 177.584 0.204 0.000 1.076 271 A CA -1.399 50.715 52.037 0.129 0.000 0.773 271 A CB -0.070 18.948 19.000 0.031 0.000 1.010 271 A HN 0.317 nan 8.150 nan 0.000 0.493 272 P HA 0.174 nan 4.420 nan 0.000 0.275 272 P C -0.595 176.605 177.300 -0.167 0.000 1.228 272 P CA -0.257 62.674 63.100 -0.282 0.000 0.786 272 P CB 0.555 32.033 31.700 -0.370 0.000 0.927 273 R N 2.693 123.071 120.500 -0.204 0.000 2.615 273 R HA 0.394 4.735 4.340 0.002 0.000 0.270 273 R C -1.802 174.434 176.300 -0.106 0.000 1.081 273 R CA -1.484 54.551 56.100 -0.109 0.000 1.154 273 R CB -1.259 28.988 30.300 -0.088 0.000 1.063 273 R HN 0.442 nan 8.270 nan 0.000 0.519 280 S N -1.333 114.232 115.700 -0.225 0.000 4.199 280 S HA 0.880 5.351 4.470 0.002 0.000 0.257 280 S C -0.726 173.548 174.600 -0.544 0.000 1.079 280 S CA -0.331 57.657 58.200 -0.353 0.000 1.498 280 S CB 0.220 63.350 63.200 -0.117 0.000 1.260 280 S HN 0.779 nan 8.310 nan 0.000 0.749 281 F N 1.143 121.078 119.950 -0.025 0.000 2.556 281 F HA 0.755 5.283 4.527 0.002 0.000 0.327 281 F C 1.383 177.211 175.800 0.047 0.000 1.059 281 F CA -0.286 57.730 58.000 0.026 0.000 0.953 281 F CB 1.029 40.040 39.000 0.018 0.000 1.227 281 F HN 0.911 nan 8.300 nan 0.000 0.478 282 G N 0.877 109.848 108.800 0.286 0.000 2.443 282 G HA2 0.152 4.113 3.960 0.002 0.000 0.286 282 G HA3 0.152 4.113 3.960 0.002 0.000 0.286 282 G C -1.656 173.343 174.900 0.165 0.000 1.393 282 G CA -0.482 44.722 45.100 0.173 0.000 1.080 282 G HN 0.505 nan 8.290 nan 0.000 0.566 283 P HA 0.061 nan 4.420 nan 0.000 0.227 283 P C 0.667 178.048 177.300 0.135 0.000 1.161 283 P CA 0.501 63.665 63.100 0.108 0.000 0.788 283 P CB 0.160 31.905 31.700 0.076 0.000 0.822 284 M N 0.337 120.040 119.600 0.173 0.000 2.252 284 M HA 0.049 4.530 4.480 0.002 0.000 0.348 284 M C 1.320 177.792 176.300 0.287 0.000 1.334 284 M CA 0.530 55.950 55.300 0.200 0.000 1.071 284 M CB -0.054 32.636 32.600 0.151 0.000 1.763 284 M HN -0.153 nan 8.290 nan 0.000 0.452 285 S N 2.417 118.250 115.700 0.221 0.000 2.470 285 S HA 0.039 4.510 4.470 0.002 0.000 0.225 285 S C -0.052 174.755 174.600 0.345 0.000 1.006 285 S CA 0.402 58.730 58.200 0.214 0.000 0.934 285 S CB 0.079 63.354 63.200 0.126 0.000 0.778 285 S HN 0.699 nan 8.310 nan 0.000 0.517 286 Y N 0.249 120.674 120.300 0.208 0.000 2.436 286 Y HA 0.506 5.057 4.550 0.002 0.000 0.327 286 Y C -2.084 173.874 175.900 0.097 0.000 1.138 286 Y CA -0.861 57.358 58.100 0.199 0.000 1.042 286 Y CB 1.117 39.625 38.460 0.080 0.000 1.302 286 Y HN -0.219 nan 8.280 nan 0.000 0.439 287 V N 6.436 126.168 119.914 -0.303 0.000 2.569 287 V HA 0.487 4.608 4.120 0.002 0.000 0.301 287 V C -0.735 174.958 176.094 -0.669 0.000 1.044 287 V CA -0.550 61.501 62.300 -0.414 0.000 0.874 287 V CB 1.651 33.147 31.823 -0.545 0.000 1.002 287 V HN 0.900 nan 8.190 nan 0.000 0.424 288 E N 1.945 121.857 120.200 -0.481 0.000 2.447 288 E HA 0.877 5.228 4.350 0.002 0.000 0.258 288 E C -0.349 176.299 176.600 0.080 0.000 0.916 288 E CA -0.890 55.301 56.400 -0.348 0.000 0.846 288 E CB 2.880 32.321 29.700 -0.431 0.000 1.517 288 E HN 0.805 nan 8.360 nan 0.000 0.418 289 G N -0.254 108.705 108.800 0.266 0.000 2.677 289 G HA2 0.516 4.477 3.960 0.002 0.000 0.291 289 G HA3 0.516 4.477 3.960 0.002 0.000 0.291 289 G C -1.445 173.623 174.900 0.280 0.000 1.435 289 G CA -0.413 44.942 45.100 0.424 0.000 0.826 289 G HN 0.265 nan 8.290 nan 0.000 0.491 290 S N -1.131 114.645 115.700 0.127 0.000 2.536 290 S HA 0.719 5.190 4.470 0.002 0.000 0.287 290 S C -0.583 173.713 174.600 -0.508 0.000 1.101 290 S CA -0.595 57.458 58.200 -0.246 0.000 0.950 290 S CB 2.035 65.006 63.200 -0.380 0.000 1.056 290 S HN 0.679 nan 8.310 nan 0.000 0.481 291 V N 2.899 122.389 119.914 -0.707 0.000 2.459 291 V HA 0.566 4.687 4.120 0.002 0.000 0.295 291 V C -1.342 174.217 176.094 -0.893 0.000 1.029 291 V CA -0.530 61.295 62.300 -0.791 0.000 0.874 291 V CB 0.768 32.014 31.823 -0.961 0.000 0.985 291 V HN 0.794 nan 8.190 nan 0.000 0.438 292 F N 3.788 123.508 119.950 -0.382 0.000 2.449 292 F HA 0.578 5.106 4.527 0.001 0.000 0.342 292 F C 0.220 175.865 175.800 -0.258 0.000 1.127 292 F CA -0.985 56.865 58.000 -0.250 0.000 0.975 292 F CB 1.863 40.747 39.000 -0.194 0.000 1.146 292 F HN 0.405 nan 8.300 nan 0.000 0.444 293 V N 0.673 120.579 119.914 -0.012 0.000 2.649 293 V HA 0.285 4.406 4.120 0.002 0.000 0.292 293 V C 1.016 177.106 176.094 -0.007 0.000 1.055 293 V CA -0.576 61.707 62.300 -0.028 0.000 1.023 293 V CB 1.296 33.121 31.823 0.004 0.000 0.992 293 V HN 0.850 nan 8.190 nan 0.000 0.480 294 N N 2.520 121.202 118.700 -0.030 0.000 2.149 294 N HA -0.251 4.490 4.740 0.002 0.000 0.188 294 N C 1.671 177.170 175.510 -0.018 0.000 1.019 294 N CA 2.112 55.143 53.050 -0.031 0.000 0.857 294 N CB -0.250 38.217 38.487 -0.034 0.000 0.997 294 N HN 0.942 nan 8.380 nan 0.000 0.426 295 Q N 0.122 119.917 119.800 -0.008 0.000 2.135 295 Q HA -0.052 4.289 4.340 0.002 0.000 0.204 295 Q C 0.741 176.742 176.000 0.002 0.000 0.981 295 Q CA 1.874 57.674 55.803 -0.004 0.000 0.856 295 Q CB -0.272 28.465 28.738 -0.001 0.000 0.902 295 Q HN 0.497 nan 8.270 nan 0.000 0.425 296 S N -1.431 114.277 115.700 0.014 0.000 2.711 296 S HA 0.184 4.655 4.470 0.002 0.000 0.247 296 S C 0.955 175.566 174.600 0.018 0.000 1.079 296 S CA -0.308 57.905 58.200 0.022 0.000 1.050 296 S CB 0.149 63.375 63.200 0.043 0.000 0.885 296 S HN 0.275 nan 8.310 nan 0.000 0.498 297 L N 2.439 123.656 121.223 -0.011 0.000 1.989 297 L HA 0.057 4.398 4.340 0.002 0.000 0.211 297 L C 2.565 179.369 176.870 -0.110 0.000 1.071 297 L CA 2.456 57.262 54.840 -0.057 0.000 0.749 297 L CB -1.198 40.808 42.059 -0.089 0.000 0.890 297 L HN 0.448 nan 8.230 nan 0.000 0.431 298 A N -1.791 120.976 122.820 -0.088 0.000 1.902 298 A HA -0.214 4.107 4.320 0.002 0.000 0.217 298 A C 2.263 179.810 177.584 -0.061 0.000 1.181 298 A CA 2.402 54.383 52.037 -0.094 0.000 0.623 298 A CB -1.276 17.686 19.000 -0.065 0.000 0.818 298 A HN 0.548 nan 8.150 nan 0.000 0.443 299 T N 0.290 114.831 114.554 -0.022 0.000 2.708 299 T HA -0.123 4.228 4.350 0.002 0.000 0.266 299 T C 1.491 176.211 174.700 0.033 0.000 1.037 299 T CA 1.567 63.672 62.100 0.010 0.000 1.146 299 T CB -0.410 68.473 68.868 0.024 0.000 0.865 299 T HN 0.485 nan 8.240 nan 0.000 0.435 300 D N 1.104 121.535 120.400 0.052 0.000 2.144 300 D HA 0.028 4.670 4.640 0.002 0.000 0.200 300 D C 2.194 178.559 176.300 0.109 0.000 0.978 300 D CA 0.622 54.706 54.000 0.140 0.000 0.833 300 D CB -0.400 40.557 40.800 0.263 0.000 0.961 300 D HN 0.310 nan 8.370 nan 0.000 0.470 301 L N 0.836 121.982 121.223 -0.128 0.000 2.046 301 L HA -0.150 4.191 4.340 0.002 0.000 0.208 301 L C 2.542 179.450 176.870 0.064 0.000 1.077 301 L CA 1.240 55.950 54.840 -0.217 0.000 0.747 301 L CB -0.462 41.303 42.059 -0.490 0.000 0.896 301 L HN -0.021 nan 8.230 nan 0.000 0.432 302 A N -0.105 122.725 122.820 0.017 0.000 1.972 302 A HA -0.165 4.157 4.320 0.002 0.000 0.219 302 A C 1.859 179.489 177.584 0.077 0.000 1.169 302 A CA 1.613 53.680 52.037 0.049 0.000 0.635 302 A CB -0.459 18.550 19.000 0.015 0.000 0.810 302 A HN 0.428 nan 8.150 nan 0.000 0.446 303 N N -0.099 118.656 118.700 0.092 0.000 2.461 303 N HA -0.057 4.684 4.740 0.002 0.000 0.188 303 N C 1.573 177.160 175.510 0.130 0.000 1.134 303 N CA 1.315 54.426 53.050 0.103 0.000 0.878 303 N CB -0.385 38.165 38.487 0.104 0.000 0.972 303 N HN 0.701 nan 8.380 nan 0.000 0.456 304 T N -3.024 111.627 114.554 0.162 0.000 2.915 304 T HA 0.007 4.358 4.350 0.002 0.000 0.269 304 T C 1.639 176.399 174.700 0.101 0.000 1.071 304 T CA 1.069 63.266 62.100 0.161 0.000 1.132 304 T CB -0.360 68.606 68.868 0.163 0.000 0.878 304 T HN 0.252 nan 8.240 nan 0.000 0.479 305 G N 0.283 109.123 108.800 0.068 0.000 2.168 305 G HA2 -0.309 3.652 3.960 0.002 0.000 0.263 305 G HA3 -0.309 3.652 3.960 0.002 0.000 0.263 305 G C 0.327 175.186 174.900 -0.068 0.000 0.977 305 G CA 0.458 45.570 45.100 0.020 0.000 0.659 305 G HN 0.576 nan 8.290 nan 0.000 0.533 306 F N -0.315 119.456 119.950 -0.298 0.000 2.490 306 F HA 0.591 5.119 4.527 0.002 0.000 0.280 306 F C 0.965 176.478 175.800 -0.478 0.000 1.030 306 F CA -0.383 57.285 58.000 -0.554 0.000 1.367 306 F CB 0.363 38.857 39.000 -0.845 0.000 1.131 306 F HN -0.021 nan 8.300 nan 0.000 0.632 307 F N 1.767 121.734 119.950 0.029 0.000 2.399 307 F HA 0.285 4.813 4.527 0.002 0.000 0.342 307 F C 1.063 176.789 175.800 -0.123 0.000 1.106 307 F CA -0.830 57.109 58.000 -0.102 0.000 1.196 307 F CB 0.350 39.235 39.000 -0.191 0.000 1.163 307 F HN -0.102 nan 8.300 nan 0.000 0.547 308 T N -1.785 112.819 114.554 0.082 0.000 2.788 308 T HA 0.115 4.466 4.350 0.002 0.000 0.287 308 T C 0.899 175.614 174.700 0.025 0.000 1.007 308 T CA -0.780 61.336 62.100 0.027 0.000 1.005 308 T CB 0.801 69.678 68.868 0.014 0.000 1.012 308 T HN 0.547 nan 8.240 nan 0.000 0.530 309 D N 0.560 120.963 120.400 0.006 0.000 2.218 309 D HA -0.077 4.564 4.640 0.002 0.000 0.204 309 D C 2.246 178.539 176.300 -0.012 0.000 0.976 309 D CA 1.379 55.375 54.000 -0.008 0.000 0.853 309 D CB -0.351 40.445 40.800 -0.007 0.000 0.939 309 D HN 0.736 nan 8.370 nan 0.000 0.481 310 A N 1.385 124.207 122.820 0.004 0.000 1.898 310 A HA -0.173 4.148 4.320 0.002 0.000 0.216 310 A C 1.835 179.430 177.584 0.018 0.000 1.181 310 A CA 1.391 53.435 52.037 0.012 0.000 0.620 310 A CB -0.176 18.838 19.000 0.024 0.000 0.819 310 A HN 0.014 nan 8.150 nan 0.000 0.442 311 D N -0.073 120.341 120.400 0.022 0.000 2.097 311 D HA -0.104 4.537 4.640 0.002 0.000 0.195 311 D C 2.105 178.274 176.300 -0.219 0.000 0.989 311 D CA 1.455 55.427 54.000 -0.045 0.000 0.827 311 D CB -0.629 40.096 40.800 -0.126 0.000 0.966 311 D HN 0.207 nan 8.370 nan 0.000 0.456 312 V N 1.696 121.484 119.914 -0.210 0.000 2.287 312 V HA -0.272 3.849 4.120 0.002 0.000 0.248 312 V C 2.593 178.597 176.094 -0.149 0.000 1.053 312 V CA 1.975 64.128 62.300 -0.246 0.000 1.027 312 V CB -0.925 30.806 31.823 -0.154 0.000 0.646 312 V HN 0.201 nan 8.190 nan 0.000 0.447 313 A N -0.265 122.511 122.820 -0.073 0.000 1.908 313 A HA -0.251 4.070 4.320 0.002 0.000 0.218 313 A C 2.377 179.963 177.584 0.003 0.000 1.181 313 A CA 2.011 54.028 52.037 -0.034 0.000 0.627 313 A CB -0.508 18.483 19.000 -0.015 0.000 0.818 313 A HN 0.530 nan 8.150 nan 0.000 0.445 314 R N -0.724 119.800 120.500 0.040 0.000 2.075 314 R HA -0.013 4.328 4.340 0.002 0.000 0.232 314 R C 1.995 178.465 176.300 0.284 0.000 1.126 314 R CA 1.594 57.789 56.100 0.159 0.000 0.963 314 R CB -0.442 29.941 30.300 0.138 0.000 0.858 314 R HN 0.588 nan 8.270 nan 0.000 0.435 315 I N 0.095 120.767 120.570 0.169 0.000 2.252 315 I HA -0.228 3.943 4.170 0.002 0.000 0.245 315 I C 2.221 178.278 176.117 -0.100 0.000 1.102 315 I CA 0.917 62.224 61.300 0.012 0.000 1.385 315 I CB -0.212 37.622 38.000 -0.277 0.000 1.064 315 I HN -0.043 nan 8.210 nan 0.000 0.414 316 V N 1.165 121.017 119.914 -0.103 0.000 2.287 316 V HA -0.324 3.797 4.120 0.002 0.000 0.248 316 V C 2.770 178.835 176.094 -0.048 0.000 1.053 316 V CA 2.108 64.353 62.300 -0.091 0.000 1.027 316 V CB -1.041 30.732 31.823 -0.083 0.000 0.646 316 V HN 0.506 nan 8.190 nan 0.000 0.447 317 A N -0.140 122.676 122.820 -0.008 0.000 1.883 317 A HA -0.228 4.093 4.320 0.002 0.000 0.217 317 A C 2.183 179.769 177.584 0.004 0.000 1.186 317 A CA 2.213 54.258 52.037 0.013 0.000 0.624 317 A CB -0.654 18.374 19.000 0.047 0.000 0.822 317 A HN 0.475 nan 8.150 nan 0.000 0.444 318 L N -0.139 121.083 121.223 -0.002 0.000 2.012 318 L HA -0.135 4.206 4.340 0.002 0.000 0.210 318 L C 2.649 179.458 176.870 -0.101 0.000 1.073 318 L CA 2.423 57.209 54.840 -0.091 0.000 0.748 318 L CB -0.791 41.068 42.059 -0.335 0.000 0.891 318 L HN 0.350 nan 8.230 nan 0.000 0.431 319 A N -0.508 122.250 122.820 -0.103 0.000 1.902 319 A HA -0.089 4.232 4.320 0.002 0.000 0.217 319 A C 2.353 179.908 177.584 -0.048 0.000 1.181 319 A CA 1.646 53.634 52.037 -0.081 0.000 0.623 319 A CB -1.648 17.296 19.000 -0.093 0.000 0.818 319 A HN 0.557 nan 8.150 nan 0.000 0.443 320 G N -0.586 108.191 108.800 -0.039 0.000 2.418 320 G HA2 -0.196 3.765 3.960 0.002 0.000 0.217 320 G HA3 -0.196 3.765 3.960 0.002 0.000 0.217 320 G C 1.421 176.312 174.900 -0.015 0.000 1.158 320 G CA 1.023 46.109 45.100 -0.023 0.000 0.771 320 G HN 0.657 nan 8.290 nan 0.000 0.545 321 E N 0.019 120.210 120.200 -0.014 0.000 2.051 321 E HA -0.069 4.282 4.350 0.002 0.000 0.192 321 E C 2.590 179.186 176.600 -0.007 0.000 0.991 321 E CA 0.625 57.022 56.400 -0.006 0.000 0.799 321 E CB -0.009 29.690 29.700 -0.001 0.000 0.748 321 E HN 0.118 nan 8.360 nan 0.000 0.449 322 R N 0.683 121.174 120.500 -0.015 0.000 2.299 322 R HA 0.021 4.362 4.340 0.002 0.000 0.197 322 R C 0.423 176.725 176.300 0.004 0.000 0.971 322 R CA 0.213 56.311 56.100 -0.004 0.000 1.030 322 R CB -0.754 29.541 30.300 -0.009 0.000 0.932 322 R HN 0.166 nan 8.270 nan 0.000 0.477 323 N N 0.381 119.078 118.700 -0.004 0.000 2.727 323 N HA -0.197 4.544 4.740 0.002 0.000 0.249 323 N C -1.069 174.442 175.510 0.003 0.000 1.048 323 N CA 0.772 53.822 53.050 -0.001 0.000 0.714 323 N CB -0.816 37.673 38.487 0.004 0.000 0.959 323 N HN 0.369 nan 8.380 nan 0.000 0.544 324 A N -0.234 122.584 122.820 -0.004 0.000 2.366 324 A HA 0.482 4.803 4.320 0.002 0.000 0.272 324 A C 1.563 179.137 177.584 -0.016 0.000 1.135 324 A CA 0.291 52.329 52.037 0.002 0.000 0.804 324 A CB 0.312 19.309 19.000 -0.005 0.000 1.064 324 A HN 0.672 nan 8.150 nan 0.000 0.499 325 T N -1.085 113.464 114.554 -0.007 0.000 3.081 325 T HA 0.205 4.556 4.350 0.002 0.000 0.255 325 T C 0.602 175.270 174.700 -0.054 0.000 1.113 325 T CA 0.948 63.035 62.100 -0.021 0.000 1.082 325 T CB -0.531 68.332 68.868 -0.008 0.000 0.939 325 T HN 1.074 nan 8.240 nan 0.000 0.506 326 T N -0.592 113.909 114.554 -0.090 0.000 2.933 326 T HA 0.703 5.054 4.350 0.002 0.000 0.305 326 T C -1.078 173.389 174.700 -0.389 0.000 1.092 326 T CA -0.772 61.170 62.100 -0.264 0.000 1.008 326 T CB 2.056 70.720 68.868 -0.340 0.000 1.102 326 T HN 0.002 nan 8.240 nan 0.000 0.469 327 V N 2.463 122.100 119.914 -0.461 0.000 2.628 327 V HA 0.625 4.746 4.120 0.002 0.000 0.306 327 V C -1.385 174.390 176.094 -0.532 0.000 1.045 327 V CA -0.943 61.151 62.300 -0.344 0.000 0.905 327 V CB 1.571 33.321 31.823 -0.122 0.000 0.997 327 V HN 0.946 nan 8.190 nan 0.000 0.436 328 Y N 1.333 121.631 120.300 -0.004 0.000 2.446 328 Y HA 0.680 5.231 4.550 0.002 0.000 0.345 328 Y C 0.285 176.222 175.900 0.062 0.000 0.984 328 Y CA -0.645 57.282 58.100 -0.289 0.000 1.058 328 Y CB 2.261 40.166 38.460 -0.925 0.000 1.220 328 Y HN 0.520 nan 8.280 nan 0.000 0.455 329 S N 3.461 119.308 115.700 0.246 0.000 2.647 329 S HA 0.592 5.063 4.470 0.002 0.000 0.300 329 S C -0.926 174.006 174.600 0.554 0.000 1.129 329 S CA -0.561 57.936 58.200 0.496 0.000 1.029 329 S CB 0.258 63.802 63.200 0.572 0.000 1.007 329 S HN 0.595 nan 8.310 nan 0.000 0.484 330 I N 3.809 124.765 120.570 0.643 0.000 2.529 330 I HA 0.284 4.455 4.170 0.002 0.000 0.284 330 I C 0.598 176.891 176.117 0.293 0.000 1.082 330 I CA -0.045 61.528 61.300 0.454 0.000 1.406 330 I CB 0.870 39.077 38.000 0.344 0.000 1.405 330 I HN 0.635 nan 8.210 nan 0.000 0.548 331 E N 5.761 126.110 120.200 0.249 0.000 2.165 331 E HA 0.704 5.055 4.350 0.002 0.000 0.266 331 E C -1.503 175.306 176.600 0.348 0.000 0.889 331 E CA -0.632 55.930 56.400 0.270 0.000 0.756 331 E CB 1.719 31.626 29.700 0.346 0.000 1.131 331 E HN 0.734 nan 8.360 nan 0.000 0.411 332 A N 2.822 125.846 122.820 0.341 0.000 2.556 332 A HA 0.745 5.066 4.320 0.002 0.000 0.294 332 A C -0.650 177.080 177.584 0.243 0.000 1.091 332 A CA -0.599 51.625 52.037 0.312 0.000 0.704 332 A CB 1.894 20.993 19.000 0.164 0.000 1.300 332 A HN 0.600 nan 8.150 nan 0.000 0.406 333 T N -1.119 113.517 114.554 0.137 0.000 2.906 333 T HA 0.746 5.097 4.350 0.002 0.000 0.295 333 T C -1.012 173.705 174.700 0.029 0.000 1.075 333 T CA -0.604 61.462 62.100 -0.057 0.000 1.005 333 T CB 1.150 69.696 68.868 -0.537 0.000 1.136 333 T HN 0.568 nan 8.240 nan 0.000 0.498 334 L N 2.556 123.799 121.223 0.034 0.000 2.372 334 L HA 0.480 4.821 4.340 0.002 0.000 0.274 334 L C -0.517 176.418 176.870 0.109 0.000 0.988 334 L CA -1.015 53.871 54.840 0.078 0.000 0.833 334 L CB 1.639 43.749 42.059 0.085 0.000 1.236 334 L HN 0.643 nan 8.230 nan 0.000 0.410 335 N N 3.272 122.000 118.700 0.047 0.000 2.514 335 N HA 0.439 5.180 4.740 0.002 0.000 0.277 335 N C -1.001 174.567 175.510 0.097 0.000 1.126 335 N CA -0.034 52.999 53.050 -0.029 0.000 0.978 335 N CB 1.148 39.520 38.487 -0.193 0.000 1.106 335 N HN 0.460 nan 8.380 nan 0.000 0.461 336 Y N -1.938 118.296 120.300 -0.110 0.000 2.638 336 Y HA 0.507 5.059 4.550 0.002 0.000 0.335 336 Y C -1.060 174.798 175.900 -0.071 0.000 1.155 336 Y CA -1.381 56.676 58.100 -0.072 0.000 1.046 336 Y CB 0.708 39.148 38.460 -0.035 0.000 1.303 336 Y HN 0.386 nan 8.280 nan 0.000 0.460 337 D N -0.827 119.583 120.400 0.017 0.000 2.529 337 D HA 0.246 4.887 4.640 0.002 0.000 0.273 337 D C -0.046 176.254 176.300 -0.001 0.000 1.197 337 D CA -0.780 53.183 54.000 -0.062 0.000 1.070 337 D CB 0.439 41.229 40.800 -0.016 0.000 1.134 337 D HN 0.567 nan 8.370 nan 0.000 0.590 338 N N -0.720 117.972 118.700 -0.013 0.000 2.571 338 N HA 0.040 4.781 4.740 0.002 0.000 0.189 338 N C 0.127 175.674 175.510 0.061 0.000 1.154 338 N CA 0.284 53.346 53.050 0.021 0.000 0.907 338 N CB -0.388 38.100 38.487 0.001 0.000 0.977 338 N HN 0.578 nan 8.380 nan 0.000 0.449 339 A N 0.729 123.592 122.820 0.072 0.000 2.587 339 A HA 0.024 4.345 4.320 0.002 0.000 0.233 339 A C 1.721 179.346 177.584 0.070 0.000 1.049 339 A CA 0.559 52.633 52.037 0.062 0.000 0.754 339 A CB 0.111 19.146 19.000 0.058 0.000 0.977 339 A HN 0.422 nan 8.150 nan 0.000 0.509 340 T N -0.138 114.443 114.554 0.045 0.000 2.833 340 T HA -0.055 4.296 4.350 0.002 0.000 0.269 340 T C 1.639 176.357 174.700 0.031 0.000 1.054 340 T CA 1.686 63.809 62.100 0.038 0.000 1.135 340 T CB -0.371 68.512 68.868 0.025 0.000 0.869 340 T HN 1.077 nan 8.240 nan 0.000 0.466 341 A N 1.345 124.180 122.820 0.025 0.000 2.021 341 A HA 0.609 4.930 4.320 0.002 0.000 0.216 341 A C 2.784 180.364 177.584 -0.006 0.000 1.163 341 A CA 1.164 53.206 52.037 0.008 0.000 0.676 341 A CB -1.158 17.846 19.000 0.006 0.000 0.818 341 A HN 0.696 nan 8.150 nan 0.000 0.453 342 A N 0.470 123.304 122.820 0.023 0.000 1.927 342 A HA -0.012 4.309 4.320 0.002 0.000 0.220 342 A C 2.488 179.951 177.584 -0.202 0.000 1.185 342 A CA 2.395 54.432 52.037 0.000 0.000 0.639 342 A CB -1.081 18.051 19.000 0.220 0.000 0.820 342 A HN 1.102 nan 8.150 nan 0.000 0.451 343 A N -0.421 122.319 122.820 -0.133 0.000 1.908 343 A HA 0.107 4.428 4.320 0.002 0.000 0.218 343 A C 2.521 180.001 177.584 -0.173 0.000 1.181 343 A CA 2.400 54.315 52.037 -0.204 0.000 0.627 343 A CB -1.022 17.957 19.000 -0.036 0.000 0.818 343 A HN 1.159 nan 8.150 nan 0.000 0.445 344 A N -0.433 122.329 122.820 -0.097 0.000 1.897 344 A HA 0.266 4.587 4.320 0.002 0.000 0.215 344 A C 2.492 180.028 177.584 -0.081 0.000 1.181 344 A CA 1.806 53.801 52.037 -0.071 0.000 0.620 344 A CB -0.960 18.017 19.000 -0.038 0.000 0.821 344 A HN 1.047 nan 8.150 nan 0.000 0.443 345 A N -0.607 122.160 122.820 -0.088 0.000 1.933 345 A HA -0.007 4.314 4.320 0.002 0.000 0.218 345 A C 2.203 179.725 177.584 -0.104 0.000 1.175 345 A CA 1.807 53.799 52.037 -0.075 0.000 0.628 345 A CB -0.796 18.170 19.000 -0.055 0.000 0.814 345 A HN 0.362 nan 8.150 nan 0.000 0.444 346 V N 0.232 120.028 119.914 -0.197 0.000 2.453 346 V HA -0.194 3.927 4.120 0.002 0.000 0.247 346 V C 2.074 178.085 176.094 -0.138 0.000 1.048 346 V CA 2.252 64.417 62.300 -0.225 0.000 1.049 346 V CB -0.748 30.765 31.823 -0.517 0.000 0.672 346 V HN 0.503 nan 8.190 nan 0.000 0.457 347 D N -0.499 119.824 120.400 -0.128 0.000 2.117 347 D HA -0.191 4.450 4.640 0.002 0.000 0.197 347 D C 2.293 178.571 176.300 -0.038 0.000 0.987 347 D CA 1.219 55.178 54.000 -0.068 0.000 0.829 347 D CB -0.098 40.666 40.800 -0.059 0.000 0.961 347 D HN 0.382 nan 8.370 nan 0.000 0.460 348 Q N -0.111 119.666 119.800 -0.039 0.000 2.049 348 Q HA -0.102 4.239 4.340 0.002 0.000 0.198 348 Q C 1.950 177.944 176.000 -0.009 0.000 0.971 348 Q CA 1.157 56.949 55.803 -0.020 0.000 0.833 348 Q CB -0.094 28.632 28.738 -0.020 0.000 0.896 348 Q HN 0.145 nan 8.270 nan 0.000 0.434 349 E N 0.024 120.214 120.200 -0.016 0.000 2.058 349 E HA -0.207 4.144 4.350 0.002 0.000 0.194 349 E C 1.604 178.213 176.600 0.014 0.000 0.997 349 E CA 0.993 57.393 56.400 -0.000 0.000 0.801 349 E CB -0.325 29.371 29.700 -0.006 0.000 0.746 349 E HN 0.265 nan 8.360 nan 0.000 0.450 350 L N 0.230 121.457 121.223 0.008 0.000 2.027 350 L HA 0.014 4.355 4.340 0.002 0.000 0.206 350 L C 2.237 179.132 176.870 0.042 0.000 1.074 350 L CA 2.267 57.124 54.840 0.028 0.000 0.745 350 L CB -1.180 40.891 42.059 0.021 0.000 0.898 350 L HN 0.198 nan 8.230 nan 0.000 0.433 351 A N -1.371 121.467 122.820 0.029 0.000 1.917 351 A HA -0.239 4.083 4.320 0.002 0.000 0.219 351 A C 2.379 179.989 177.584 0.044 0.000 1.182 351 A CA 2.225 54.285 52.037 0.038 0.000 0.633 351 A CB -1.006 18.006 19.000 0.020 0.000 0.819 351 A HN 0.564 nan 8.150 nan 0.000 0.448 352 S N -0.586 115.135 115.700 0.034 0.000 2.348 352 S HA -0.131 4.340 4.470 0.002 0.000 0.221 352 S C 1.911 176.541 174.600 0.049 0.000 1.033 352 S CA 1.397 59.617 58.200 0.034 0.000 1.010 352 S CB -0.596 62.619 63.200 0.025 0.000 0.891 352 S HN 0.345 nan 8.310 nan 0.000 0.442 353 V N 2.416 122.364 119.914 0.057 0.000 2.287 353 V HA -0.166 3.955 4.120 0.002 0.000 0.248 353 V C 2.205 178.364 176.094 0.108 0.000 1.053 353 V CA 1.573 63.916 62.300 0.073 0.000 1.027 353 V CB -0.745 31.121 31.823 0.071 0.000 0.646 353 V HN 0.432 nan 8.190 nan 0.000 0.447 354 L N 0.318 121.621 121.223 0.133 0.000 2.131 354 L HA -0.108 4.233 4.340 0.002 0.000 0.210 354 L C 2.529 179.518 176.870 0.198 0.000 1.092 354 L CA 1.558 56.539 54.840 0.236 0.000 0.759 354 L CB -1.095 41.111 42.059 0.245 0.000 0.903 354 L HN 0.506 nan 8.230 nan 0.000 0.435 355 G N -0.574 108.289 108.800 0.105 0.000 2.509 355 G HA2 -0.227 3.735 3.960 0.002 0.000 0.218 355 G HA3 -0.227 3.735 3.960 0.002 0.000 0.218 355 G C 1.579 176.501 174.900 0.035 0.000 1.124 355 G CA 1.131 46.261 45.100 0.050 0.000 0.776 355 G HN 0.471 nan 8.290 nan 0.000 0.547 356 T N -1.488 113.102 114.554 0.059 0.000 3.107 356 T HA 0.423 4.774 4.350 0.002 0.000 0.249 356 T C 0.900 175.637 174.700 0.062 0.000 1.096 356 T CA -0.289 61.839 62.100 0.048 0.000 1.012 356 T CB -0.052 68.845 68.868 0.048 0.000 0.977 356 T HN 0.077 nan 8.240 nan 0.000 0.527 357 L N 0.553 121.835 121.223 0.097 0.000 2.400 357 L HA 0.545 4.886 4.340 0.002 0.000 0.264 357 L C 0.609 177.499 176.870 0.032 0.000 1.061 357 L CA -0.955 53.980 54.840 0.158 0.000 0.799 357 L CB 1.499 43.785 42.059 0.380 0.000 1.240 357 L HN -0.021 nan 8.230 nan 0.000 0.461 358 S N -1.176 114.603 115.700 0.132 0.000 2.843 358 S HA 0.203 4.674 4.470 0.002 0.000 0.249 358 S C -0.392 174.219 174.600 0.018 0.000 1.047 358 S CA -0.581 57.643 58.200 0.041 0.000 1.042 358 S CB -0.236 63.036 63.200 0.121 0.000 0.936 358 S HN 0.453 nan 8.310 nan 0.000 0.531 359 Y N -0.008 120.206 120.300 -0.143 0.000 2.385 359 Y HA 0.520 5.071 4.550 0.002 0.000 0.346 359 Y C 0.279 176.022 175.900 -0.261 0.000 1.270 359 Y CA -1.306 56.380 58.100 -0.690 0.000 1.472 359 Y CB -0.172 37.867 38.460 -0.702 0.000 1.354 359 Y HN -0.126 nan 8.280 nan 0.000 0.611 360 V N 2.466 122.319 119.914 -0.102 0.000 2.557 360 V HA -0.110 4.011 4.120 0.002 0.000 0.301 360 V C 0.667 176.856 176.094 0.158 0.000 1.026 360 V CA -0.206 62.086 62.300 -0.013 0.000 1.137 360 V CB -0.087 31.642 31.823 -0.158 0.000 0.917 360 V HN 0.864 nan 8.190 nan 0.000 0.484 361 E N 3.697 123.919 120.200 0.037 0.000 2.652 361 E HA 0.123 4.474 4.350 0.002 0.000 0.255 361 E C 1.295 178.009 176.600 0.190 0.000 0.952 361 E CA 0.902 57.320 56.400 0.030 0.000 0.947 361 E CB 0.108 29.803 29.700 -0.008 0.000 0.912 361 E HN 1.085 nan 8.360 nan 0.000 0.489 362 G N 4.127 113.003 108.800 0.127 0.000 2.179 362 G HA2 -0.292 3.670 3.960 0.002 0.000 0.260 362 G HA3 -0.292 3.670 3.960 0.002 0.000 0.260 362 G C 0.187 174.922 174.900 -0.274 0.000 0.977 362 G CA 0.169 45.238 45.100 -0.052 0.000 0.641 362 G HN 0.563 nan 8.290 nan 0.000 0.533 363 F N 1.748 121.704 119.950 0.011 0.000 2.975 363 F HA 0.668 5.196 4.527 0.002 0.000 0.311 363 F C 1.004 176.662 175.800 -0.236 0.000 1.239 363 F CA -0.010 57.925 58.000 -0.108 0.000 1.282 363 F CB 0.833 39.947 39.000 0.190 0.000 1.071 363 F HN 0.387 nan 8.300 nan 0.000 0.516 364 A N 0.605 123.203 122.820 -0.370 0.000 2.288 364 A HA 0.742 5.063 4.320 0.002 0.000 0.320 364 A C -1.100 176.218 177.584 -0.444 0.000 1.217 364 A CA -0.257 51.555 52.037 -0.376 0.000 0.840 364 A CB 0.237 19.046 19.000 -0.320 0.000 1.179 364 A HN 0.283 nan 8.150 nan 0.000 0.504 365 F N 0.884 120.899 119.950 0.109 0.000 2.493 365 F HA 0.528 5.056 4.527 0.002 0.000 0.329 365 F C 0.372 176.316 175.800 0.241 0.000 1.126 365 F CA -0.233 57.892 58.000 0.209 0.000 0.937 365 F CB 2.229 41.483 39.000 0.423 0.000 1.146 365 F HN 0.620 nan 8.300 nan 0.000 0.442 366 Q N 3.685 123.641 119.800 0.261 0.000 2.340 366 Q HA 0.584 4.925 4.340 0.002 0.000 0.268 366 Q C -0.928 175.096 176.000 0.040 0.000 1.031 366 Q CA -1.021 54.887 55.803 0.176 0.000 0.804 366 Q CB 1.642 30.438 28.738 0.096 0.000 1.286 366 Q HN 0.547 nan 8.270 nan 0.000 0.448 367 R N 1.725 122.257 120.500 0.053 0.000 2.888 367 R HA 0.523 4.864 4.340 0.002 0.000 0.266 367 R C -1.350 175.043 176.300 0.155 0.000 1.020 367 R CA -0.682 55.389 56.100 -0.048 0.000 0.963 367 R CB 1.522 31.610 30.300 -0.354 0.000 1.197 367 R HN 0.696 nan 8.270 nan 0.000 0.481 368 D N 1.347 121.830 120.400 0.138 0.000 2.736 368 D HA 0.338 4.979 4.640 0.002 0.000 0.243 368 D C -1.009 175.394 176.300 0.173 0.000 1.304 368 D CA -0.247 53.869 54.000 0.193 0.000 0.934 368 D CB 1.624 42.526 40.800 0.171 0.000 1.382 368 D HN 0.284 nan 8.370 nan 0.000 0.571 369 V N -0.024 120.011 119.914 0.201 0.000 3.102 369 V HA 0.923 5.045 4.120 0.002 0.000 0.312 369 V C 0.053 176.201 176.094 0.090 0.000 1.135 369 V CA -1.017 61.383 62.300 0.168 0.000 1.022 369 V CB 1.202 33.195 31.823 0.283 0.000 1.056 369 V HN 0.582 nan 8.190 nan 0.000 0.436 370 A N 0.660 123.519 122.820 0.065 0.000 2.483 370 A HA 0.392 4.713 4.320 0.002 0.000 0.238 370 A C 0.526 178.146 177.584 0.061 0.000 1.070 370 A CA 0.274 52.332 52.037 0.036 0.000 0.770 370 A CB -0.338 18.678 19.000 0.026 0.000 1.008 370 A HN 1.370 nan 8.150 nan 0.000 0.497 371 Y N 2.397 122.640 120.300 -0.094 0.000 2.165 371 Y HA -0.171 4.380 4.550 0.002 0.000 0.286 371 Y C 2.353 178.198 175.900 -0.091 0.000 1.155 371 Y CA 2.305 60.344 58.100 -0.103 0.000 1.164 371 Y CB -0.599 37.790 38.460 -0.119 0.000 0.978 371 Y HN 0.669 nan 8.280 nan 0.000 0.513 372 A N 0.206 122.912 122.820 -0.190 0.000 1.969 372 A HA -0.028 4.293 4.320 0.002 0.000 0.218 372 A C 2.455 179.897 177.584 -0.237 0.000 1.169 372 A CA 1.661 53.520 52.037 -0.297 0.000 0.635 372 A CB -1.382 17.530 19.000 -0.145 0.000 0.810 372 A HN 0.575 nan 8.150 nan 0.000 0.445 373 A N -0.796 121.957 122.820 -0.112 0.000 1.877 373 A HA -0.060 4.261 4.320 0.002 0.000 0.216 373 A C 2.049 179.565 177.584 -0.113 0.000 1.186 373 A CA 1.637 53.641 52.037 -0.054 0.000 0.620 373 A CB -0.770 18.251 19.000 0.036 0.000 0.822 373 A HN 0.738 nan 8.150 nan 0.000 0.443 374 F N 0.644 120.406 119.950 -0.313 0.000 2.069 374 F HA -0.153 4.375 4.527 0.002 0.000 0.298 374 F C 1.905 177.352 175.800 -0.589 0.000 1.113 374 F CA 1.839 59.493 58.000 -0.577 0.000 1.214 374 F CB -0.339 38.222 39.000 -0.731 0.000 0.978 374 F HN 0.133 nan 8.300 nan 0.000 0.474 375 L N -0.143 120.654 121.223 -0.710 0.000 2.127 375 L HA -0.204 4.137 4.340 0.002 0.000 0.211 375 L C 1.226 177.703 176.870 -0.655 0.000 1.089 375 L CA 1.775 56.082 54.840 -0.887 0.000 0.757 375 L CB -0.608 40.790 42.059 -1.101 0.000 0.899 375 L HN 0.165 nan 8.230 nan 0.000 0.434 376 D N -0.631 119.507 120.400 -0.438 0.000 2.388 376 D HA -0.014 4.627 4.640 0.002 0.000 0.221 376 D C 1.924 178.157 176.300 -0.110 0.000 1.133 376 D CA -0.126 53.748 54.000 -0.209 0.000 0.831 376 D CB 0.281 41.023 40.800 -0.098 0.000 0.962 376 D HN 0.167 nan 8.370 nan 0.000 0.502 377 R N -0.641 119.725 120.500 -0.224 0.000 2.117 377 R HA -0.133 4.208 4.340 0.002 0.000 0.243 377 R C 1.251 177.573 176.300 0.037 0.000 1.143 377 R CA 1.348 57.400 56.100 -0.080 0.000 0.968 377 R CB -0.782 29.433 30.300 -0.141 0.000 0.863 377 R HN 0.105 nan 8.270 nan 0.000 0.444 378 V N 0.932 120.883 119.914 0.062 0.000 2.346 378 V HA -0.183 3.938 4.120 0.002 0.000 0.244 378 V C 2.398 178.664 176.094 0.285 0.000 1.037 378 V CA 2.065 64.482 62.300 0.196 0.000 1.029 378 V CB -0.794 31.198 31.823 0.283 0.000 0.663 378 V HN 0.465 nan 8.190 nan 0.000 0.454 379 H N 0.839 120.045 119.070 0.226 0.000 2.456 379 H HA -0.041 4.516 4.556 0.001 0.000 0.296 379 H C 2.153 177.512 175.328 0.052 0.000 1.079 379 H CA 1.508 57.639 56.048 0.138 0.000 1.322 379 H CB -0.470 29.215 29.762 -0.129 0.000 1.388 379 H HN 0.346 nan 8.280 nan 0.000 0.538 380 G N 0.481 109.317 108.800 0.060 0.000 2.476 380 G HA2 -0.331 3.630 3.960 0.002 0.000 0.218 380 G HA3 -0.331 3.630 3.960 0.002 0.000 0.218 380 G C 1.682 176.572 174.900 -0.017 0.000 1.164 380 G CA 0.906 46.012 45.100 0.009 0.000 0.768 380 G HN 0.471 nan 8.290 nan 0.000 0.560 381 E N 0.602 120.821 120.200 0.031 0.000 2.107 381 E HA -0.107 4.244 4.350 0.002 0.000 0.191 381 E C 2.275 178.883 176.600 0.014 0.000 0.982 381 E CA 1.043 57.467 56.400 0.041 0.000 0.809 381 E CB -0.267 29.483 29.700 0.084 0.000 0.756 381 E HN 0.648 nan 8.360 nan 0.000 0.459 382 E N 0.024 120.220 120.200 -0.006 0.000 2.085 382 E HA -0.154 4.197 4.350 0.002 0.000 0.194 382 E C 2.103 178.646 176.600 -0.096 0.000 0.994 382 E CA 1.485 57.876 56.400 -0.016 0.000 0.801 382 E CB 0.209 29.923 29.700 0.024 0.000 0.743 382 E HN 0.108 nan 8.360 nan 0.000 0.453 383 V N 0.859 120.628 119.914 -0.241 0.000 2.453 383 V HA -0.173 3.948 4.120 0.002 0.000 0.247 383 V C 2.353 178.408 176.094 -0.065 0.000 1.048 383 V CA 1.524 63.719 62.300 -0.176 0.000 1.049 383 V CB -0.514 31.170 31.823 -0.232 0.000 0.672 383 V HN 0.394 nan 8.190 nan 0.000 0.457 384 A N -0.639 122.153 122.820 -0.046 0.000 1.855 384 A HA -0.037 4.284 4.320 0.002 0.000 0.215 384 A C 2.090 179.681 177.584 0.011 0.000 1.191 384 A CA 2.062 54.095 52.037 -0.007 0.000 0.613 384 A CB -0.176 18.828 19.000 0.006 0.000 0.829 384 A HN 0.488 nan 8.150 nan 0.000 0.442 385 L N -3.962 117.274 121.223 0.023 0.000 2.860 385 L HA 0.216 4.557 4.340 0.002 0.000 0.251 385 L C 0.428 177.331 176.870 0.055 0.000 1.041 385 L CA 0.390 55.254 54.840 0.039 0.000 0.985 385 L CB 0.220 42.307 42.059 0.047 0.000 1.656 385 L HN 0.364 nan 8.230 nan 0.000 0.526 386 N N 1.511 120.250 118.700 0.065 0.000 2.705 386 N HA -0.213 4.528 4.740 0.002 0.000 0.255 386 N C 0.685 176.262 175.510 0.112 0.000 1.008 386 N CA 0.574 53.683 53.050 0.098 0.000 0.742 386 N CB -0.497 38.053 38.487 0.105 0.000 0.906 386 N HN 0.279 nan 8.380 nan 0.000 0.541 387 K N -0.528 119.936 120.400 0.107 0.000 2.211 387 K HA -0.112 4.209 4.320 0.002 0.000 0.204 387 K C 1.136 177.819 176.600 0.139 0.000 1.047 387 K CA 1.056 57.408 56.287 0.108 0.000 0.935 387 K CB 0.052 32.613 32.500 0.101 0.000 0.728 387 K HN 0.220 nan 8.250 nan 0.000 0.452 388 L N -0.201 121.132 121.223 0.184 0.000 2.591 388 L HA 0.135 4.476 4.340 0.002 0.000 0.228 388 L C 0.899 177.958 176.870 0.314 0.000 1.133 388 L CA 0.671 55.671 54.840 0.266 0.000 0.880 388 L CB -0.490 41.768 42.059 0.332 0.000 1.033 388 L HN 0.318 nan 8.230 nan 0.000 0.450 389 G N 0.614 109.545 108.800 0.218 0.000 2.338 389 G HA2 -0.295 3.666 3.960 0.002 0.000 0.296 389 G HA3 -0.295 3.666 3.960 0.002 0.000 0.296 389 G C 0.343 175.404 174.900 0.269 0.000 1.040 389 G CA -0.027 45.181 45.100 0.180 0.000 1.004 389 G HN 0.307 nan 8.290 nan 0.000 0.509 390 L N -1.047 120.359 121.223 0.305 0.000 2.559 390 L HA 0.136 4.477 4.340 0.002 0.000 0.274 390 L C 1.464 178.563 176.870 0.381 0.000 1.205 390 L CA 0.290 55.321 54.840 0.319 0.000 0.907 390 L CB -0.118 42.152 42.059 0.350 0.000 1.153 390 L HN 0.580 nan 8.230 nan 0.000 0.490 391 W N 2.066 123.473 121.300 0.180 0.000 3.160 391 W HA -0.271 4.392 4.660 0.004 0.000 0.299 391 W C 1.672 178.213 176.519 0.036 0.000 1.141 391 W CA 0.449 57.850 57.345 0.092 0.000 0.612 391 W CB -1.129 28.420 29.460 0.149 0.000 2.186 391 W HN 0.587 nan 8.180 nan 0.000 1.364 392 R N -0.658 119.929 120.500 0.145 0.000 2.444 392 R HA 0.297 4.638 4.340 0.002 0.000 0.201 392 R C 0.678 176.947 176.300 -0.052 0.000 0.861 392 R CA 1.026 57.170 56.100 0.074 0.000 1.034 392 R CB 0.770 31.127 30.300 0.095 0.000 1.347 392 R HN -0.021 nan 8.270 nan 0.000 0.659 393 V N -1.849 117.948 119.914 -0.194 0.000 3.141 393 V HA 0.723 4.844 4.120 0.002 0.000 0.312 393 V C -2.855 172.838 176.094 -0.668 0.000 1.157 393 V CA -3.104 58.998 62.300 -0.330 0.000 1.041 393 V CB 2.123 33.789 31.823 -0.261 0.000 1.071 393 V HN -0.137 nan 8.190 nan 0.000 0.441 394 P HA 0.364 nan 4.420 nan 0.000 0.271 394 P C -1.204 175.618 177.300 -0.797 0.000 1.218 394 P CA 0.400 63.174 63.100 -0.543 0.000 0.780 394 P CB -0.012 31.522 31.700 -0.277 0.000 0.901 395 H N 2.441 121.229 119.070 -0.470 0.000 2.541 395 H HA 0.230 4.787 4.556 0.001 0.000 0.246 395 H C -1.985 173.180 175.328 -0.272 0.000 1.341 395 H CA -1.763 53.969 56.048 -0.526 0.000 1.469 395 H CB 0.440 29.401 29.762 -1.337 0.000 1.472 395 H HN 0.284 nan 8.280 nan 0.000 0.503 396 P HA -0.045 nan 4.420 nan 0.000 0.226 396 P C -0.579 176.992 177.300 0.452 0.000 1.783 396 P CA -0.292 62.921 63.100 0.187 0.000 0.980 396 P CB -0.220 31.555 31.700 0.124 0.000 1.967 397 W N 1.659 123.059 121.300 0.167 0.000 2.190 397 W HA 0.268 4.929 4.660 0.002 0.000 0.330 397 W C 0.326 176.908 176.519 0.106 0.000 1.299 397 W CA -0.286 57.144 57.345 0.141 0.000 1.215 397 W CB 0.115 29.648 29.460 0.121 0.000 1.147 397 W HN 0.076 nan 8.180 nan 0.000 0.563 398 L N 5.662 127.040 121.223 0.258 0.000 2.343 398 L HA 0.436 4.777 4.340 0.002 0.000 0.278 398 L C -0.755 176.147 176.870 0.055 0.000 0.996 398 L CA -0.480 54.452 54.840 0.153 0.000 0.831 398 L CB 0.378 42.547 42.059 0.183 0.000 1.232 398 L HN 0.295 nan 8.230 nan 0.000 0.413 399 N N 7.491 126.217 118.700 0.043 0.000 2.314 399 N HA 0.734 5.475 4.740 0.002 0.000 0.294 399 N C -1.023 174.427 175.510 -0.100 0.000 1.029 399 N CA -0.423 52.617 53.050 -0.017 0.000 0.845 399 N CB 2.232 40.775 38.487 0.092 0.000 1.321 399 N HN 0.685 nan 8.380 nan 0.000 0.481 400 M N -0.818 118.644 119.600 -0.230 0.000 2.578 400 M HA 0.556 5.037 4.480 0.002 0.000 0.276 400 M C -1.908 174.145 176.300 -0.411 0.000 1.245 400 M CA -0.810 54.320 55.300 -0.284 0.000 0.871 400 M CB 1.804 34.319 32.600 -0.140 0.000 1.722 400 M HN 0.020 nan 8.290 nan 0.000 0.473 401 F N 1.207 121.144 119.950 -0.021 0.000 2.427 401 F HA 0.673 5.201 4.527 0.002 0.000 0.346 401 F C -0.308 175.461 175.800 -0.052 0.000 1.120 401 F CA -0.914 57.040 58.000 -0.076 0.000 1.033 401 F CB 1.899 40.728 39.000 -0.286 0.000 1.126 401 F HN 0.295 nan 8.300 nan 0.000 0.462 402 V N 5.610 125.623 119.914 0.164 0.000 2.384 402 V HA 0.389 4.510 4.120 0.002 0.000 0.287 402 V C -2.110 174.101 176.094 0.196 0.000 1.020 402 V CA -2.223 60.124 62.300 0.079 0.000 0.850 402 V CB 1.629 33.334 31.823 -0.198 0.000 0.987 402 V HN 0.491 nan 8.190 nan 0.000 0.436 403 P HA 0.034 nan 4.420 nan 0.000 0.265 403 P C 0.730 178.156 177.300 0.209 0.000 1.193 403 P CA 0.024 63.230 63.100 0.176 0.000 0.765 403 P CB 0.878 32.633 31.700 0.092 0.000 0.823 404 R N 3.077 123.731 120.500 0.257 0.000 2.119 404 R HA -0.179 4.162 4.340 0.002 0.000 0.246 404 R C 1.975 178.380 176.300 0.175 0.000 1.146 404 R CA 2.567 58.843 56.100 0.294 0.000 0.962 404 R CB -0.714 29.724 30.300 0.230 0.000 0.863 404 R HN 0.630 nan 8.270 nan 0.000 0.442 405 S N -0.271 115.504 115.700 0.125 0.000 2.474 405 S HA -0.025 4.446 4.470 0.002 0.000 0.235 405 S C 1.373 176.025 174.600 0.088 0.000 0.997 405 S CA 0.548 58.803 58.200 0.092 0.000 0.949 405 S CB 0.073 63.313 63.200 0.067 0.000 0.766 405 S HN 0.281 nan 8.310 nan 0.000 0.517 406 R N -0.355 120.202 120.500 0.096 0.000 2.508 406 R HA 0.429 4.770 4.340 0.002 0.000 0.300 406 R C 1.237 177.607 176.300 0.117 0.000 0.970 406 R CA -0.144 56.015 56.100 0.098 0.000 1.102 406 R CB -0.888 29.468 30.300 0.092 0.000 1.246 406 R HN 0.431 nan 8.270 nan 0.000 0.539 407 I N 1.444 122.064 120.570 0.082 0.000 2.394 407 I HA -0.123 4.048 4.170 0.002 0.000 0.251 407 I C 1.934 178.097 176.117 0.076 0.000 1.136 407 I CA 1.143 62.456 61.300 0.022 0.000 1.425 407 I CB -0.026 37.806 38.000 -0.280 0.000 1.079 407 I HN 0.141 nan 8.210 nan 0.000 0.425 408 A N -0.359 122.551 122.820 0.149 0.000 1.929 408 A HA -0.164 4.157 4.320 0.002 0.000 0.216 408 A C 1.998 179.569 177.584 -0.022 0.000 1.176 408 A CA 1.770 53.858 52.037 0.086 0.000 0.628 408 A CB -0.690 18.435 19.000 0.208 0.000 0.816 408 A HN 0.420 nan 8.150 nan 0.000 0.444 409 D N -1.043 119.398 120.400 0.069 0.000 2.144 409 D HA -0.119 4.522 4.640 0.002 0.000 0.199 409 D C 1.593 177.987 176.300 0.157 0.000 0.984 409 D CA 1.037 55.106 54.000 0.115 0.000 0.834 409 D CB -0.389 40.492 40.800 0.136 0.000 0.955 409 D HN 0.484 nan 8.370 nan 0.000 0.465 410 F N 1.566 121.506 119.950 -0.016 0.000 2.102 410 F HA -0.204 4.324 4.527 0.002 0.000 0.298 410 F C 2.066 177.591 175.800 -0.459 0.000 1.105 410 F CA 1.680 59.609 58.000 -0.119 0.000 1.239 410 F CB -0.069 38.848 39.000 -0.139 0.000 0.991 410 F HN -0.160 nan 8.300 nan 0.000 0.474 411 D N -0.253 119.987 120.400 -0.265 0.000 2.116 411 D HA -0.226 4.415 4.640 0.002 0.000 0.193 411 D C 2.321 178.429 176.300 -0.322 0.000 0.998 411 D CA 1.806 55.568 54.000 -0.396 0.000 0.836 411 D CB -0.132 40.021 40.800 -1.077 0.000 0.951 411 D HN 0.216 nan 8.370 nan 0.000 0.449 412 R N -0.673 119.667 120.500 -0.267 0.000 2.073 412 R HA -0.009 4.332 4.340 0.002 0.000 0.234 412 R C 2.528 178.631 176.300 -0.328 0.000 1.134 412 R CA 1.379 57.361 56.100 -0.196 0.000 0.952 412 R CB -0.551 29.694 30.300 -0.092 0.000 0.850 412 R HN 0.301 nan 8.270 nan 0.000 0.433 413 G N -0.578 107.898 108.800 -0.540 0.000 2.464 413 G HA2 -0.092 3.869 3.960 0.002 0.000 0.217 413 G HA3 -0.092 3.869 3.960 0.002 0.000 0.217 413 G C 1.236 175.458 174.900 -1.130 0.000 1.138 413 G CA 0.484 44.943 45.100 -1.069 0.000 0.793 413 G HN 0.132 nan 8.290 nan 0.000 0.539 414 V N -0.413 118.860 119.914 -1.069 0.000 2.735 414 V HA 0.222 4.343 4.120 0.002 0.000 0.234 414 V C 2.173 177.948 176.094 -0.531 0.000 1.121 414 V CA 0.450 62.165 62.300 -0.974 0.000 1.160 414 V CB -0.664 30.243 31.823 -1.527 0.000 0.908 414 V HN 0.179 nan 8.190 nan 0.000 0.495 415 F N 1.299 121.078 119.950 -0.285 0.000 2.146 415 F HA 0.040 4.568 4.527 0.002 0.000 0.298 415 F C 2.094 177.813 175.800 -0.135 0.000 1.096 415 F CA 1.042 58.956 58.000 -0.143 0.000 1.275 415 F CB -0.588 38.379 39.000 -0.055 0.000 1.008 415 F HN 0.091 nan 8.300 nan 0.000 0.480 416 K N -0.543 119.858 120.400 0.002 0.000 2.374 416 K HA 0.264 4.585 4.320 0.002 0.000 0.196 416 K C 1.451 177.990 176.600 -0.101 0.000 1.023 416 K CA 0.446 56.715 56.287 -0.030 0.000 1.103 416 K CB 0.312 32.803 32.500 -0.014 0.000 0.848 416 K HN 0.338 nan 8.250 nan 0.000 0.528 417 G N 0.872 109.563 108.800 -0.181 0.000 2.543 417 G HA2 0.060 4.021 3.960 0.002 0.000 0.202 417 G HA3 0.060 4.021 3.960 0.002 0.000 0.202 417 G C 1.069 175.848 174.900 -0.201 0.000 1.897 417 G CA -0.371 44.599 45.100 -0.216 0.000 0.726 417 G HN -0.018 nan 8.290 nan 0.000 0.804 418 I N 0.715 121.116 120.570 -0.282 0.000 2.194 418 I HA -0.143 4.028 4.170 0.002 0.000 0.246 418 I C 2.383 178.410 176.117 -0.150 0.000 1.093 418 I CA 0.870 62.034 61.300 -0.226 0.000 1.355 418 I CB -0.064 37.762 38.000 -0.290 0.000 1.046 418 I HN 0.061 nan 8.210 nan 0.000 0.413 419 L N -0.044 121.110 121.223 -0.115 0.000 2.492 419 L HA 0.026 4.367 4.340 0.002 0.000 0.223 419 L C 1.077 177.936 176.870 -0.020 0.000 1.132 419 L CA 1.035 55.858 54.840 -0.028 0.000 0.850 419 L CB -0.795 41.316 42.059 0.088 0.000 0.966 419 L HN 0.212 nan 8.230 nan 0.000 0.454 420 Q N -0.004 119.771 119.800 -0.043 0.000 2.332 420 Q HA 0.349 4.690 4.340 0.002 0.000 0.263 420 Q C 1.177 177.154 176.000 -0.038 0.000 0.979 420 Q CA 0.794 56.577 55.803 -0.034 0.000 0.885 420 Q CB 0.511 29.224 28.738 -0.041 0.000 1.218 420 Q HN 0.398 nan 8.270 nan 0.000 0.405 421 G N 2.044 110.828 108.800 -0.027 0.000 2.148 421 G HA2 -0.269 3.692 3.960 0.002 0.000 0.254 421 G HA3 -0.269 3.692 3.960 0.002 0.000 0.254 421 G C 0.243 175.126 174.900 -0.029 0.000 0.981 421 G CA 0.602 45.685 45.100 -0.028 0.000 0.670 421 G HN 0.763 nan 8.290 nan 0.000 0.528 422 T N -2.150 112.388 114.554 -0.026 0.000 2.912 422 T HA 0.626 4.977 4.350 0.002 0.000 0.288 422 T C -0.958 173.739 174.700 -0.005 0.000 1.030 422 T CA -0.669 61.413 62.100 -0.030 0.000 1.020 422 T CB 2.658 71.493 68.868 -0.056 0.000 1.056 422 T HN -0.055 nan 8.240 nan 0.000 0.480 423 D N 1.565 121.963 120.400 -0.004 0.000 2.280 423 D HA 0.444 5.085 4.640 0.002 0.000 0.243 423 D C -0.340 175.988 176.300 0.046 0.000 1.129 423 D CA -0.143 53.869 54.000 0.020 0.000 0.848 423 D CB 0.874 41.682 40.800 0.014 0.000 1.107 423 D HN 0.523 nan 8.370 nan 0.000 0.471 424 I N 2.170 122.793 120.570 0.089 0.000 2.389 424 I HA 0.225 4.396 4.170 0.002 0.000 0.288 424 I C -0.390 175.823 176.117 0.159 0.000 0.999 424 I CA -0.925 60.477 61.300 0.170 0.000 1.129 424 I CB 1.961 40.092 38.000 0.218 0.000 1.288 424 I HN -0.088 nan 8.210 nan 0.000 0.444 425 V N 5.676 125.705 119.914 0.190 0.000 2.334 425 V HA 0.885 5.006 4.120 0.002 0.000 0.281 425 V C 0.334 176.540 176.094 0.187 0.000 1.016 425 V CA -0.289 62.109 62.300 0.163 0.000 0.832 425 V CB 0.865 32.771 31.823 0.137 0.000 0.999 425 V HN 1.052 nan 8.190 nan 0.000 0.439 426 G N 6.458 115.331 108.800 0.121 0.000 2.402 426 G HA2 0.136 4.097 3.960 0.002 0.000 0.666 426 G HA3 0.136 4.097 3.960 0.002 0.000 0.666 426 G C -3.429 171.429 174.900 -0.071 0.000 1.402 426 G CA -1.067 44.062 45.100 0.047 0.000 0.920 426 G HN 0.528 nan 8.290 nan 0.000 0.651 427 P HA 0.481 nan 4.420 nan 0.000 0.271 427 P C -0.117 177.005 177.300 -0.297 0.000 1.218 427 P CA -0.264 62.725 63.100 -0.186 0.000 0.780 427 P CB 0.604 32.216 31.700 -0.147 0.000 0.901 428 L N 3.720 124.756 121.223 -0.311 0.000 2.295 428 L HA 0.484 4.825 4.340 0.002 0.000 0.281 428 L C -0.004 176.721 176.870 -0.243 0.000 1.018 428 L CA -0.402 54.261 54.840 -0.295 0.000 0.841 428 L CB 0.452 42.323 42.059 -0.313 0.000 1.218 428 L HN 0.234 nan 8.230 nan 0.000 0.424 429 I N 3.806 124.302 120.570 -0.123 0.000 2.377 429 I HA 0.519 4.690 4.170 0.002 0.000 0.293 429 I C -0.502 175.679 176.117 0.107 0.000 0.987 429 I CA -0.777 60.535 61.300 0.019 0.000 1.185 429 I CB 2.184 40.232 38.000 0.080 0.000 1.341 429 I HN 0.196 nan 8.210 nan 0.000 0.455 430 V N 7.218 127.274 119.914 0.237 0.000 2.623 430 V HA 0.534 4.655 4.120 0.002 0.000 0.304 430 V C -1.311 175.052 176.094 0.448 0.000 1.054 430 V CA -0.674 61.810 62.300 0.308 0.000 0.882 430 V CB 1.649 33.727 31.823 0.423 0.000 1.002 430 V HN 0.683 nan 8.190 nan 0.000 0.424 431 Y N 4.086 124.546 120.300 0.268 0.000 2.565 431 Y HA 0.827 5.378 4.550 0.002 0.000 0.330 431 Y C -3.270 172.496 175.900 -0.223 0.000 1.150 431 Y CA -2.675 55.450 58.100 0.041 0.000 1.055 431 Y CB 1.862 40.278 38.460 -0.074 0.000 1.337 431 Y HN 0.421 nan 8.280 nan 0.000 0.457 432 P HA 0.449 nan 4.420 nan 0.000 0.281 432 P C -1.072 175.979 177.300 -0.416 0.000 1.249 432 P CA -0.209 62.335 63.100 -0.927 0.000 0.810 432 P CB 2.236 33.291 31.700 -1.075 0.000 1.008 433 L N 2.018 122.910 121.223 -0.552 0.000 2.354 433 L HA 0.462 4.803 4.340 0.002 0.000 0.264 433 L C 0.281 176.783 176.870 -0.614 0.000 1.008 433 L CA -0.867 53.688 54.840 -0.475 0.000 0.819 433 L CB 1.848 43.562 42.059 -0.575 0.000 1.339 433 L HN 0.234 nan 8.230 nan 0.000 0.420 434 N N 1.667 120.201 118.700 -0.277 0.000 2.422 434 N HA 0.141 4.882 4.740 0.002 0.000 0.266 434 N C 0.358 175.854 175.510 -0.022 0.000 1.007 434 N CA -0.310 52.656 53.050 -0.141 0.000 0.941 434 N CB 2.380 40.914 38.487 0.080 0.000 1.115 434 N HN 0.576 nan 8.380 nan 0.000 0.492 435 K N 1.440 121.814 120.400 -0.043 0.000 2.147 435 K HA -0.135 4.186 4.320 0.002 0.000 0.205 435 K C 1.650 178.411 176.600 0.269 0.000 1.049 435 K CA 1.189 57.588 56.287 0.187 0.000 0.936 435 K CB 0.132 32.759 32.500 0.211 0.000 0.722 435 K HN 0.571 nan 8.250 nan 0.000 0.446 436 S N 0.305 116.118 115.700 0.189 0.000 2.402 436 S HA -0.153 4.318 4.470 0.002 0.000 0.233 436 S C 1.670 176.382 174.600 0.187 0.000 1.030 436 S CA 1.037 59.341 58.200 0.173 0.000 1.003 436 S CB -0.167 63.122 63.200 0.148 0.000 0.813 436 S HN 0.230 nan 8.310 nan 0.000 0.477 437 M N -0.286 119.438 119.600 0.206 0.000 2.561 437 M HA 0.343 4.824 4.480 0.002 0.000 0.238 437 M C -0.784 175.524 176.300 0.014 0.000 1.131 437 M CA -0.350 55.002 55.300 0.085 0.000 1.046 437 M CB -1.157 31.422 32.600 -0.035 0.000 1.532 437 M HN 0.392 nan 8.290 nan 0.000 0.497 438 W N 0.615 121.940 121.300 0.043 0.000 2.520 438 W HA 0.304 4.965 4.660 0.002 0.000 0.323 438 W C 0.105 176.664 176.519 0.068 0.000 1.062 438 W CA -0.805 56.576 57.345 0.060 0.000 1.215 438 W CB 0.680 30.195 29.460 0.093 0.000 1.340 438 W HN -0.068 nan 8.180 nan 0.000 0.516 439 D N 2.429 122.980 120.400 0.251 0.000 2.411 439 D HA -0.001 4.640 4.640 0.002 0.000 0.225 439 D C 0.580 177.014 176.300 0.224 0.000 1.156 439 D CA 0.112 54.228 54.000 0.194 0.000 0.874 439 D CB 0.772 41.654 40.800 0.136 0.000 1.034 439 D HN 0.411 nan 8.370 nan 0.000 0.502 440 D N 1.959 122.479 120.400 0.199 0.000 2.371 440 D HA -0.011 4.630 4.640 0.002 0.000 0.221 440 D C 1.947 178.344 176.300 0.162 0.000 0.986 440 D CA 0.797 54.903 54.000 0.177 0.000 0.899 440 D CB 0.157 41.034 40.800 0.129 0.000 0.902 440 D HN 0.600 nan 8.370 nan 0.000 0.530 441 G N -0.317 108.571 108.800 0.146 0.000 2.443 441 G HA2 -0.084 3.877 3.960 0.002 0.000 0.219 441 G HA3 -0.084 3.877 3.960 0.002 0.000 0.219 441 G C 0.851 175.836 174.900 0.143 0.000 1.131 441 G CA 0.025 45.203 45.100 0.130 0.000 0.775 441 G HN 0.227 nan 8.290 nan 0.000 0.547 442 M N 0.443 120.140 119.600 0.161 0.000 2.198 442 M HA 0.161 4.642 4.480 0.002 0.000 0.315 442 M C 1.796 178.253 176.300 0.261 0.000 1.134 442 M CA -0.292 55.108 55.300 0.167 0.000 1.171 442 M CB 0.988 33.675 32.600 0.144 0.000 1.413 442 M HN -0.040 nan 8.290 nan 0.000 0.467 443 S N 0.829 116.722 115.700 0.321 0.000 2.383 443 S HA 0.013 4.484 4.470 0.002 0.000 0.227 443 S C 0.835 175.795 174.600 0.599 0.000 1.026 443 S CA 0.684 59.196 58.200 0.519 0.000 0.981 443 S CB -0.275 63.338 63.200 0.688 0.000 0.818 443 S HN 0.787 nan 8.310 nan 0.000 0.472 444 A N 1.464 124.583 122.820 0.498 0.000 2.567 444 A HA 0.494 4.815 4.320 0.002 0.000 0.240 444 A C 0.326 178.125 177.584 0.358 0.000 1.053 444 A CA 0.176 52.511 52.037 0.498 0.000 0.755 444 A CB -0.105 19.238 19.000 0.572 0.000 0.978 444 A HN 0.457 nan 8.150 nan 0.000 0.507 445 A N 2.966 125.918 122.820 0.220 0.000 2.301 445 A HA 0.765 5.086 4.320 0.002 0.000 0.312 445 A C 0.459 177.899 177.584 -0.240 0.000 1.182 445 A CA 0.226 52.222 52.037 -0.068 0.000 0.826 445 A CB 0.514 19.248 19.000 -0.444 0.000 1.134 445 A HN 1.690 nan 8.150 nan 0.000 0.501 446 T N 0.134 114.437 114.554 -0.418 0.000 2.896 446 T HA 0.757 5.108 4.350 0.002 0.000 0.297 446 T C -3.132 171.155 174.700 -0.689 0.000 1.108 446 T CA -1.939 59.645 62.100 -0.861 0.000 1.004 446 T CB 1.364 69.406 68.868 -1.377 0.000 1.159 446 T HN 0.318 nan 8.240 nan 0.000 0.499 447 P HA 0.162 nan 4.420 nan 0.000 0.270 447 P C 0.971 178.082 177.300 -0.314 0.000 1.223 447 P CA -0.386 62.439 63.100 -0.459 0.000 0.785 447 P CB 0.435 31.912 31.700 -0.372 0.000 0.923 448 S N -0.912 114.697 115.700 -0.151 0.000 2.489 448 S HA -0.021 4.450 4.470 0.002 0.000 0.228 448 S C 0.544 175.144 174.600 -0.000 0.000 0.995 448 S CA 0.255 58.414 58.200 -0.068 0.000 0.934 448 S CB -0.571 62.601 63.200 -0.048 0.000 0.771 448 S HN 0.436 nan 8.310 nan 0.000 0.522 449 E N 1.460 121.678 120.200 0.030 0.000 2.404 449 E HA 0.084 4.435 4.350 0.002 0.000 0.261 449 E C 0.069 176.744 176.600 0.125 0.000 1.074 449 E CA -0.231 56.216 56.400 0.077 0.000 0.917 449 E CB 0.400 30.154 29.700 0.090 0.000 0.965 449 E HN 0.176 nan 8.360 nan 0.000 0.433 450 D N 0.415 120.863 120.400 0.080 0.000 2.178 450 D HA -0.064 4.577 4.640 0.002 0.000 0.201 450 D C 0.121 176.425 176.300 0.006 0.000 0.980 450 D CA 0.950 54.985 54.000 0.059 0.000 0.842 450 D CB 0.259 41.083 40.800 0.039 0.000 0.948 450 D HN 0.018 nan 8.370 nan 0.000 0.472 451 V N 1.230 121.144 119.914 0.000 0.000 2.540 451 V HA 0.427 4.548 4.120 0.002 0.000 0.302 451 V C -0.515 175.572 176.094 -0.012 0.000 1.035 451 V CA -0.912 61.312 62.300 -0.128 0.000 0.873 451 V CB 1.518 33.275 31.823 -0.109 0.000 0.992 451 V HN -0.011 nan 8.190 nan 0.000 0.428 452 F N 2.660 122.527 119.950 -0.138 0.000 2.613 452 F HA 0.804 5.332 4.527 0.002 0.000 0.314 452 F C -1.525 174.199 175.800 -0.126 0.000 1.075 452 F CA -1.541 56.415 58.000 -0.073 0.000 0.945 452 F CB 1.360 40.276 39.000 -0.139 0.000 1.310 452 F HN 0.309 nan 8.300 nan 0.000 0.467 453 Y N 1.666 122.052 120.300 0.142 0.000 2.330 453 Y HA 0.648 5.199 4.550 0.002 0.000 0.336 453 Y C 0.428 176.368 175.900 0.067 0.000 1.036 453 Y CA -1.006 57.098 58.100 0.006 0.000 1.125 453 Y CB 1.739 40.187 38.460 -0.020 0.000 1.194 453 Y HN 0.996 nan 8.280 nan 0.000 0.469 454 A N 3.534 126.340 122.820 -0.023 0.000 2.492 454 A HA 0.501 4.822 4.320 0.002 0.000 0.254 454 A C -0.717 176.740 177.584 -0.212 0.000 1.091 454 A CA -0.254 51.693 52.037 -0.152 0.000 0.768 454 A CB -0.200 18.419 19.000 -0.634 0.000 1.028 454 A HN 0.537 nan 8.150 nan 0.000 0.498 455 V N 3.049 122.865 119.914 -0.163 0.000 2.407 455 V HA 0.438 4.559 4.120 0.002 0.000 0.291 455 V C -0.003 176.030 176.094 -0.101 0.000 1.018 455 V CA -0.299 61.936 62.300 -0.108 0.000 0.842 455 V CB 1.761 33.447 31.823 -0.228 0.000 0.996 455 V HN 0.839 nan 8.190 nan 0.000 0.426 456 S N 6.207 121.864 115.700 -0.073 0.000 2.669 456 S HA 0.582 5.053 4.470 0.002 0.000 0.315 456 S C -0.458 174.005 174.600 -0.228 0.000 1.106 456 S CA -0.457 57.663 58.200 -0.134 0.000 1.107 456 S CB 0.694 63.814 63.200 -0.132 0.000 0.990 456 S HN 0.550 nan 8.310 nan 0.000 0.471 457 L N 4.585 125.646 121.223 -0.270 0.000 2.270 457 L HA 0.439 4.780 4.340 0.002 0.000 0.286 457 L C -0.412 175.924 176.870 -0.890 0.000 1.059 457 L CA -0.308 54.182 54.840 -0.583 0.000 0.839 457 L CB 0.193 42.003 42.059 -0.415 0.000 1.221 457 L HN 0.486 nan 8.230 nan 0.000 0.431 458 L N 3.990 124.636 121.223 -0.962 0.000 2.783 458 L HA 0.337 4.678 4.340 0.002 0.000 0.235 458 L C -0.440 176.150 176.870 -0.467 0.000 1.260 458 L CA -0.376 53.743 54.840 -1.201 0.000 1.184 458 L CB -0.565 40.645 42.059 -1.415 0.000 1.472 458 L HN 0.378 nan 8.230 nan 0.000 0.426 459 F N -0.155 119.873 119.950 0.130 0.000 2.504 459 F HA 0.159 4.687 4.527 0.001 0.000 0.369 459 F C 1.160 177.208 175.800 0.414 0.000 1.082 459 F CA 0.155 58.295 58.000 0.234 0.000 1.216 459 F CB 0.529 39.627 39.000 0.163 0.000 1.108 459 F HN 0.137 nan 8.300 nan 0.000 0.554 460 S N 1.688 117.669 115.700 0.469 0.000 2.480 460 S HA 0.351 4.822 4.470 0.002 0.000 0.286 460 S C -0.109 174.560 174.600 0.114 0.000 1.180 460 S CA -0.751 57.616 58.200 0.277 0.000 1.075 460 S CB 1.452 64.808 63.200 0.260 0.000 0.996 460 S HN 0.615 nan 8.310 nan 0.000 0.487 461 S N 2.612 118.293 115.700 -0.032 0.000 2.499 461 S HA 0.428 4.899 4.470 0.002 0.000 0.279 461 S C 0.948 175.509 174.600 -0.065 0.000 1.219 461 S CA -0.896 57.277 58.200 -0.046 0.000 1.062 461 S CB 0.182 63.333 63.200 -0.083 0.000 0.978 461 S HN 0.520 nan 8.310 nan 0.000 0.489 462 V N 4.285 124.180 119.914 -0.032 0.000 2.561 462 V HA 0.567 4.688 4.120 0.002 0.000 0.206 462 V C 1.355 177.425 176.094 -0.040 0.000 1.143 462 V CA 0.298 62.580 62.300 -0.031 0.000 1.198 462 V CB -1.680 30.137 31.823 -0.009 0.000 0.784 462 V HN 0.976 nan 8.190 nan 0.000 0.494 463 A N 1.248 124.049 122.820 -0.030 0.000 2.448 463 A HA 0.347 4.668 4.320 0.002 0.000 0.239 463 A C -1.043 176.518 177.584 -0.039 0.000 1.080 463 A CA -0.113 51.905 52.037 -0.031 0.000 0.779 463 A CB -0.761 18.224 19.000 -0.025 0.000 1.026 463 A HN 0.595 nan 8.150 nan 0.000 0.499 464 P HA -0.141 nan 4.420 nan 0.000 0.220 464 P C 0.993 178.270 177.300 -0.039 0.000 1.148 464 P CA 1.470 64.546 63.100 -0.040 0.000 0.803 464 P CB -0.036 31.644 31.700 -0.033 0.000 0.782 465 N N -0.668 118.010 118.700 -0.036 0.000 2.409 465 N HA -0.136 4.605 4.740 0.002 0.000 0.179 465 N C 1.357 176.841 175.510 -0.045 0.000 1.032 465 N CA 1.082 54.109 53.050 -0.037 0.000 0.898 465 N CB -1.141 37.326 38.487 -0.032 0.000 0.971 465 N HN 0.022 nan 8.380 nan 0.000 0.441 466 D N 0.535 120.908 120.400 -0.045 0.000 2.117 466 D HA -0.091 4.550 4.640 0.002 0.000 0.198 466 D C 1.884 178.148 176.300 -0.060 0.000 0.982 466 D CA 0.396 54.365 54.000 -0.051 0.000 0.828 466 D CB -0.121 40.656 40.800 -0.039 0.000 0.967 466 D HN 0.191 nan 8.370 nan 0.000 0.464 467 L N 0.632 121.822 121.223 -0.056 0.000 2.017 467 L HA -0.019 4.322 4.340 0.002 0.000 0.208 467 L C 2.164 179.001 176.870 -0.055 0.000 1.073 467 L CA 2.297 57.102 54.840 -0.057 0.000 0.745 467 L CB -1.104 40.918 42.059 -0.063 0.000 0.894 467 L HN 0.038 nan 8.230 nan 0.000 0.432 468 A N -0.336 122.454 122.820 -0.051 0.000 1.902 468 A HA -0.254 4.067 4.320 0.002 0.000 0.217 468 A C 2.555 180.103 177.584 -0.060 0.000 1.181 468 A CA 1.821 53.829 52.037 -0.048 0.000 0.623 468 A CB -0.711 18.264 19.000 -0.041 0.000 0.818 468 A HN 0.547 nan 8.150 nan 0.000 0.443 469 R N -0.312 120.145 120.500 -0.071 0.000 2.073 469 R HA -0.092 4.249 4.340 0.002 0.000 0.234 469 R C 1.968 178.190 176.300 -0.129 0.000 1.134 469 R CA 1.703 57.748 56.100 -0.092 0.000 0.952 469 R CB -0.413 29.831 30.300 -0.092 0.000 0.850 469 R HN 0.519 nan 8.270 nan 0.000 0.433 470 L N 0.477 121.615 121.223 -0.141 0.000 2.056 470 L HA -0.176 4.165 4.340 0.002 0.000 0.207 470 L C 2.692 179.484 176.870 -0.130 0.000 1.078 470 L CA 1.454 56.171 54.840 -0.206 0.000 0.749 470 L CB -0.395 41.564 42.059 -0.166 0.000 0.901 470 L HN 0.320 nan 8.230 nan 0.000 0.433 471 Q N -0.441 119.318 119.800 -0.069 0.000 2.124 471 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 471 Q C 2.110 178.082 176.000 -0.047 0.000 0.977 471 Q CA 1.659 57.440 55.803 -0.037 0.000 0.850 471 Q CB -0.050 28.672 28.738 -0.028 0.000 0.901 471 Q HN 0.316 nan 8.270 nan 0.000 0.429 472 E N 1.088 121.249 120.200 -0.064 0.000 2.072 472 E HA -0.230 4.121 4.350 0.002 0.000 0.191 472 E C 1.857 178.410 176.600 -0.078 0.000 0.985 472 E CA 1.415 57.778 56.400 -0.062 0.000 0.801 472 E CB -0.073 29.589 29.700 -0.063 0.000 0.750 472 E HN 0.315 nan 8.360 nan 0.000 0.452 473 Q N -0.206 119.523 119.800 -0.118 0.000 2.135 473 Q HA -0.189 4.152 4.340 0.002 0.000 0.204 473 Q C 1.610 177.547 176.000 -0.106 0.000 0.981 473 Q CA 1.695 57.407 55.803 -0.150 0.000 0.856 473 Q CB -0.104 28.476 28.738 -0.264 0.000 0.902 473 Q HN 0.252 nan 8.270 nan 0.000 0.425 474 N N 0.367 119.027 118.700 -0.066 0.000 2.142 474 N HA -0.125 4.616 4.740 0.002 0.000 0.186 474 N C 1.666 177.168 175.510 -0.013 0.000 1.023 474 N CA 1.177 54.229 53.050 0.003 0.000 0.852 474 N CB -0.229 38.290 38.487 0.054 0.000 0.998 474 N HN 0.265 nan 8.380 nan 0.000 0.424 475 R N 0.669 121.156 120.500 -0.023 0.000 2.081 475 R HA -0.041 4.300 4.340 0.002 0.000 0.235 475 R C 2.274 178.562 176.300 -0.020 0.000 1.131 475 R CA 1.067 57.157 56.100 -0.018 0.000 0.960 475 R CB -0.210 30.079 30.300 -0.019 0.000 0.856 475 R HN 0.206 nan 8.270 nan 0.000 0.436 476 R N 1.010 121.489 120.500 -0.037 0.000 2.091 476 R HA -0.117 4.224 4.340 0.002 0.000 0.238 476 R C 2.116 178.398 176.300 -0.030 0.000 1.136 476 R CA 1.426 57.503 56.100 -0.038 0.000 0.959 476 R CB -0.219 30.040 30.300 -0.069 0.000 0.856 476 R HN 0.185 nan 8.270 nan 0.000 0.437 477 I N 0.438 120.972 120.570 -0.060 0.000 2.202 477 I HA -0.287 3.884 4.170 0.002 0.000 0.242 477 I C 2.063 178.172 176.117 -0.013 0.000 1.091 477 I CA 1.154 62.407 61.300 -0.079 0.000 1.368 477 I CB -0.169 37.770 38.000 -0.102 0.000 1.058 477 I HN 0.225 nan 8.210 nan 0.000 0.410 478 L N 0.044 121.241 121.223 -0.043 0.000 2.093 478 L HA -0.154 4.187 4.340 0.002 0.000 0.208 478 L C 2.749 179.630 176.870 0.018 0.000 1.085 478 L CA 1.174 55.966 54.840 -0.079 0.000 0.755 478 L CB -0.566 41.460 42.059 -0.054 0.000 0.904 478 L HN 0.166 nan 8.230 nan 0.000 0.435 479 R N -0.427 120.090 120.500 0.029 0.000 2.073 479 R HA -0.212 4.129 4.340 0.002 0.000 0.234 479 R C 2.319 178.641 176.300 0.036 0.000 1.134 479 R CA 1.894 58.013 56.100 0.032 0.000 0.952 479 R CB -0.622 29.690 30.300 0.021 0.000 0.850 479 R HN 0.232 nan 8.270 nan 0.000 0.433 480 F N 1.170 121.072 119.950 -0.080 0.000 2.095 480 F HA -0.304 4.224 4.527 0.002 0.000 0.298 480 F C 2.186 177.952 175.800 -0.056 0.000 1.104 480 F CA 1.430 59.372 58.000 -0.097 0.000 1.232 480 F CB -0.542 38.353 39.000 -0.175 0.000 0.987 480 F HN -0.030 nan 8.300 nan 0.000 0.475 481 C N 0.956 120.143 119.300 -0.188 0.000 2.429 481 C HA -0.165 4.296 4.460 0.002 0.000 0.277 481 C C 2.485 177.436 174.990 -0.065 0.000 1.262 481 C CA 1.111 60.023 59.018 -0.177 0.000 1.733 481 C CB -1.230 26.550 27.740 0.067 0.000 2.010 481 C HN 0.533 nan 8.230 nan 0.000 0.483 482 D N 1.071 121.494 120.400 0.038 0.000 2.092 482 D HA -0.103 4.538 4.640 0.002 0.000 0.193 482 D C 2.052 178.306 176.300 -0.076 0.000 0.994 482 D CA 1.190 55.204 54.000 0.024 0.000 0.828 482 D CB -0.530 40.293 40.800 0.039 0.000 0.963 482 D HN 0.431 nan 8.370 nan 0.000 0.450 483 L N 0.441 121.591 121.223 -0.121 0.000 2.141 483 L HA -0.068 4.273 4.340 0.002 0.000 0.209 483 L C 2.291 179.047 176.870 -0.190 0.000 1.094 483 L CA 0.927 55.688 54.840 -0.132 0.000 0.763 483 L CB -0.299 41.697 42.059 -0.105 0.000 0.908 483 L HN -0.032 nan 8.230 nan 0.000 0.437 484 A N -0.392 122.226 122.820 -0.337 0.000 2.206 484 A HA 0.209 4.530 4.320 0.002 0.000 0.211 484 A C 1.739 179.206 177.584 -0.196 0.000 1.158 484 A CA 0.763 52.591 52.037 -0.348 0.000 0.761 484 A CB -0.536 18.050 19.000 -0.690 0.000 0.801 484 A HN 0.517 nan 8.150 nan 0.000 0.473 485 G N -0.669 108.044 108.800 -0.144 0.000 2.176 485 G HA2 -0.233 3.728 3.960 0.002 0.000 0.252 485 G HA3 -0.233 3.728 3.960 0.002 0.000 0.252 485 G C 0.043 174.908 174.900 -0.059 0.000 1.024 485 G CA 0.263 45.310 45.100 -0.087 0.000 0.755 485 G HN 0.501 nan 8.290 nan 0.000 0.507 486 I N 0.914 121.463 120.570 -0.035 0.000 2.452 486 I HA 0.113 4.284 4.170 0.002 0.000 0.287 486 I C 0.863 177.016 176.117 0.060 0.000 1.079 486 I CA -0.062 61.267 61.300 0.049 0.000 1.387 486 I CB 0.919 38.993 38.000 0.123 0.000 1.404 486 I HN 0.085 nan 8.210 nan 0.000 0.522 487 Q N 7.608 127.399 119.800 -0.015 0.000 3.027 487 Q HA 0.118 4.459 4.340 0.002 0.000 0.260 487 Q C -0.686 175.239 176.000 -0.125 0.000 1.379 487 Q CA -0.219 55.504 55.803 -0.133 0.000 1.038 487 Q CB -0.337 28.332 28.738 -0.115 0.000 1.578 487 Q HN 0.553 nan 8.270 nan 0.000 0.571 488 Y N -0.890 119.376 120.300 -0.058 0.000 2.295 488 Y HA 0.549 5.100 4.550 0.002 0.000 0.331 488 Y C -0.026 175.822 175.900 -0.087 0.000 1.311 488 Y CA -1.000 57.067 58.100 -0.056 0.000 1.430 488 Y CB 0.816 39.266 38.460 -0.017 0.000 1.339 488 Y HN -0.152 nan 8.280 nan 0.000 0.552 489 K N 1.400 121.865 120.400 0.109 0.000 2.378 489 K HA 0.303 4.624 4.320 0.002 0.000 0.252 489 K C -0.624 176.109 176.600 0.223 0.000 0.931 489 K CA -0.594 55.721 56.287 0.045 0.000 0.794 489 K CB 1.863 34.306 32.500 -0.094 0.000 1.181 489 K HN 0.977 nan 8.250 nan 0.000 0.425 490 T N -0.939 113.796 114.554 0.302 0.000 2.828 490 T HA 0.364 4.715 4.350 0.002 0.000 0.290 490 T C -0.355 174.437 174.700 0.154 0.000 1.019 490 T CA -0.322 61.882 62.100 0.174 0.000 1.031 490 T CB 0.608 69.543 68.868 0.110 0.000 1.001 490 T HN 0.473 nan 8.240 nan 0.000 0.531 491 Y N 0.362 120.572 120.300 -0.150 0.000 2.457 491 Y HA 0.487 5.038 4.550 0.002 0.000 0.343 491 Y C 0.398 176.287 175.900 -0.019 0.000 0.994 491 Y CA -0.352 57.685 58.100 -0.104 0.000 1.031 491 Y CB 1.235 39.444 38.460 -0.419 0.000 1.246 491 Y HN 1.277 nan 8.280 nan 0.000 0.449 492 A N 2.625 125.090 122.820 -0.592 0.000 2.816 492 A HA -0.040 4.281 4.320 0.002 0.000 0.270 492 A C -0.011 177.473 177.584 -0.167 0.000 1.413 492 A CA 1.290 53.082 52.037 -0.409 0.000 0.866 492 A CB -2.064 16.699 19.000 -0.396 0.000 1.032 492 A HN 1.730 nan 8.150 nan 0.000 0.642 493 A N -0.733 121.978 122.820 -0.181 0.000 2.337 493 A HA 0.871 5.192 4.320 0.002 0.000 0.331 493 A C 0.134 177.519 177.584 -0.331 0.000 1.137 493 A CA -0.092 51.808 52.037 -0.228 0.000 0.807 493 A CB 0.732 19.569 19.000 -0.272 0.000 1.250 493 A HN 1.655 nan 8.150 nan 0.000 0.468 494 R N 0.643 120.964 120.500 -0.297 0.000 2.562 494 R HA 0.674 5.015 4.340 0.002 0.000 0.298 494 R C -1.232 174.785 176.300 -0.472 0.000 0.961 494 R CA -0.448 55.540 56.100 -0.187 0.000 0.881 494 R CB 0.449 30.834 30.300 0.142 0.000 1.159 494 R HN 0.758 nan 8.270 nan 0.000 0.450 495 H N 0.216 118.969 119.070 -0.528 0.000 2.482 495 H HA 0.285 4.843 4.556 0.002 0.000 0.344 495 H C 0.403 175.686 175.328 -0.074 0.000 1.151 495 H CA -0.058 55.644 56.048 -0.578 0.000 1.300 495 H CB 1.979 30.973 29.762 -1.280 0.000 1.494 495 H HN 0.900 nan 8.280 nan 0.000 0.542 496 T N -2.377 112.215 114.554 0.064 0.000 3.054 496 T HA 0.084 4.435 4.350 0.002 0.000 0.255 496 T C 0.120 174.884 174.700 0.106 0.000 1.035 496 T CA -0.315 61.858 62.100 0.122 0.000 0.941 496 T CB 0.115 69.024 68.868 0.068 0.000 1.026 496 T HN 0.445 nan 8.240 nan 0.000 0.533 497 D N 0.599 121.037 120.400 0.064 0.000 2.505 497 D HA 0.436 5.077 4.640 0.002 0.000 0.249 497 D C 1.016 177.337 176.300 0.036 0.000 1.082 497 D CA -0.847 53.169 54.000 0.026 0.000 0.839 497 D CB 2.274 43.051 40.800 -0.037 0.000 1.317 497 D HN -0.110 nan 8.370 nan 0.000 0.497 498 R N 2.159 122.677 120.500 0.030 0.000 2.083 498 R HA -0.164 4.177 4.340 0.002 0.000 0.237 498 R C 1.755 177.951 176.300 -0.172 0.000 1.137 498 R CA 2.621 58.702 56.100 -0.032 0.000 0.951 498 R CB -0.849 29.433 30.300 -0.030 0.000 0.851 498 R HN 0.453 nan 8.270 nan 0.000 0.434 499 S N -0.077 115.531 115.700 -0.153 0.000 2.399 499 S HA -0.127 4.344 4.470 0.002 0.000 0.231 499 S C 1.464 175.916 174.600 -0.247 0.000 1.022 499 S CA 1.294 59.379 58.200 -0.193 0.000 0.983 499 S CB -0.378 62.743 63.200 -0.131 0.000 0.803 499 S HN 0.351 nan 8.310 nan 0.000 0.480 500 D N 0.838 121.073 120.400 -0.276 0.000 2.117 500 D HA -0.042 4.599 4.640 0.002 0.000 0.198 500 D C 1.458 177.390 176.300 -0.614 0.000 0.982 500 D CA 0.999 54.714 54.000 -0.474 0.000 0.828 500 D CB -0.426 40.050 40.800 -0.540 0.000 0.967 500 D HN 0.614 nan 8.370 nan 0.000 0.464 501 W N 0.935 121.982 121.300 -0.421 0.000 2.363 501 W HA -0.131 4.529 4.660 0.001 0.000 0.296 501 W C 2.465 178.787 176.519 -0.327 0.000 1.212 501 W CA 0.261 57.403 57.345 -0.339 0.000 1.260 501 W CB -0.409 28.887 29.460 -0.273 0.000 1.131 501 W HN -0.196 nan 8.180 nan 0.000 0.530 502 V N 0.588 120.272 119.914 -0.384 0.000 2.261 502 V HA -0.318 3.803 4.120 0.002 0.000 0.246 502 V C 2.272 178.293 176.094 -0.121 0.000 1.047 502 V CA 1.887 63.922 62.300 -0.443 0.000 1.015 502 V CB -0.815 30.671 31.823 -0.562 0.000 0.642 502 V HN 0.155 nan 8.190 nan 0.000 0.446 503 R N -0.901 119.489 120.500 -0.184 0.000 2.105 503 R HA -0.218 4.123 4.340 0.002 0.000 0.239 503 R C 2.299 178.492 176.300 -0.178 0.000 1.135 503 R CA 1.947 57.940 56.100 -0.178 0.000 0.967 503 R CB -0.556 29.600 30.300 -0.241 0.000 0.861 503 R HN 0.707 nan 8.270 nan 0.000 0.442 504 H N -0.154 118.727 119.070 -0.315 0.000 2.290 504 H HA -0.144 4.413 4.556 0.002 0.000 0.298 504 H C 1.511 176.683 175.328 -0.260 0.000 1.087 504 H CA 2.120 57.951 56.048 -0.362 0.000 1.291 504 H CB -0.125 29.335 29.762 -0.504 0.000 1.369 504 H HN 0.086 nan 8.280 nan 0.000 0.492 505 F N 0.077 120.100 119.950 0.121 0.000 2.367 505 F HA 0.206 4.734 4.527 0.002 0.000 0.298 505 F C 1.558 177.392 175.800 0.057 0.000 1.094 505 F CA 0.952 59.023 58.000 0.118 0.000 1.409 505 F CB -0.138 39.030 39.000 0.280 0.000 1.064 505 F HN 0.479 nan 8.300 nan 0.000 0.528 506 G N -0.183 108.729 108.800 0.188 0.000 2.721 506 G HA2 0.070 4.031 3.960 0.002 0.000 0.686 506 G HA3 0.070 4.031 3.960 0.002 0.000 0.686 506 G C 0.669 175.709 174.900 0.233 0.000 1.236 506 G CA -0.578 44.602 45.100 0.133 0.000 0.786 506 G HN 0.473 nan 8.290 nan 0.000 0.616 507 A N 1.301 124.221 122.820 0.166 0.000 1.908 507 A HA 0.249 4.570 4.320 0.002 0.000 0.218 507 A C 2.916 180.662 177.584 0.272 0.000 1.181 507 A CA 3.377 55.546 52.037 0.220 0.000 0.627 507 A CB -0.761 18.317 19.000 0.132 0.000 0.818 507 A HN 2.508 nan 8.150 nan 0.000 0.445 508 A N -0.429 122.504 122.820 0.189 0.000 1.898 508 A HA -0.110 4.211 4.320 0.002 0.000 0.216 508 A C 2.119 179.808 177.584 0.175 0.000 1.181 508 A CA 1.944 54.075 52.037 0.157 0.000 0.620 508 A CB -0.409 18.657 19.000 0.109 0.000 0.819 508 A HN 0.534 nan 8.150 nan 0.000 0.442 509 K N -1.009 119.517 120.400 0.211 0.000 2.148 509 K HA -0.163 4.158 4.320 0.002 0.000 0.204 509 K C 1.929 178.673 176.600 0.240 0.000 1.050 509 K CA 1.252 57.674 56.287 0.226 0.000 0.942 509 K CB -0.315 32.350 32.500 0.276 0.000 0.724 509 K HN 0.751 nan 8.250 nan 0.000 0.446 510 W N 1.830 123.207 121.300 0.128 0.000 2.335 510 W HA -0.259 4.402 4.660 0.001 0.000 0.311 510 W C 1.105 177.705 176.519 0.134 0.000 1.213 510 W CA 1.533 58.930 57.345 0.087 0.000 1.274 510 W CB -0.382 29.171 29.460 0.156 0.000 1.148 510 W HN 0.170 nan 8.180 nan 0.000 0.498 511 N N 0.727 119.449 118.700 0.036 0.000 2.094 511 N HA -0.206 4.535 4.740 0.002 0.000 0.191 511 N C 1.807 177.255 175.510 -0.103 0.000 1.023 511 N CA 1.963 54.969 53.050 -0.073 0.000 0.857 511 N CB -0.857 37.663 38.487 0.055 0.000 1.013 511 N HN 0.280 nan 8.380 nan 0.000 0.426 512 R N -0.818 119.666 120.500 -0.027 0.000 2.115 512 R HA -0.004 4.337 4.340 0.002 0.000 0.230 512 R C 1.900 178.159 176.300 -0.068 0.000 1.111 512 R CA 0.585 56.665 56.100 -0.033 0.000 0.976 512 R CB -0.300 30.011 30.300 0.019 0.000 0.870 512 R HN 0.182 nan 8.270 nan 0.000 0.445 513 F N 0.492 120.293 119.950 -0.249 0.000 2.146 513 F HA -0.177 4.351 4.527 0.001 0.000 0.298 513 F C 1.935 177.621 175.800 -0.190 0.000 1.096 513 F CA 1.185 59.037 58.000 -0.247 0.000 1.275 513 F CB -0.009 38.672 39.000 -0.532 0.000 1.008 513 F HN -0.266 nan 8.300 nan 0.000 0.480 514 V N 0.223 119.968 119.914 -0.282 0.000 2.453 514 V HA -0.269 3.852 4.120 0.002 0.000 0.247 514 V C 2.309 178.270 176.094 -0.221 0.000 1.048 514 V CA 2.000 64.135 62.300 -0.276 0.000 1.049 514 V CB -0.799 30.804 31.823 -0.367 0.000 0.672 514 V HN 0.420 nan 8.190 nan 0.000 0.457 515 E N 0.145 120.234 120.200 -0.185 0.000 2.070 515 E HA -0.275 4.076 4.350 0.002 0.000 0.197 515 E C 2.207 178.704 176.600 -0.172 0.000 1.004 515 E CA 1.757 58.065 56.400 -0.152 0.000 0.805 515 E CB -0.099 29.530 29.700 -0.117 0.000 0.744 515 E HN 0.376 nan 8.360 nan 0.000 0.451 516 M N 0.488 119.962 119.600 -0.210 0.000 2.319 516 M HA -0.045 4.436 4.480 0.002 0.000 0.265 516 M C 2.155 178.442 176.300 -0.021 0.000 1.068 516 M CA 1.166 56.323 55.300 -0.239 0.000 1.118 516 M CB -0.679 31.497 32.600 -0.706 0.000 1.395 516 M HN -0.022 nan 8.290 nan 0.000 0.435 517 K N 1.081 121.469 120.400 -0.020 0.000 2.057 517 K HA -0.068 4.253 4.320 0.002 0.000 0.206 517 K C 1.643 178.119 176.600 -0.206 0.000 1.050 517 K CA 1.302 57.498 56.287 -0.151 0.000 0.935 517 K CB -0.125 31.930 32.500 -0.742 0.000 0.715 517 K HN 0.205 nan 8.250 nan 0.000 0.439 518 N N 0.543 119.114 118.700 -0.214 0.000 2.188 518 N HA -0.138 4.603 4.740 0.002 0.000 0.184 518 N C 1.487 176.913 175.510 -0.141 0.000 1.018 518 N CA 1.041 53.987 53.050 -0.174 0.000 0.858 518 N CB -0.077 38.320 38.487 -0.150 0.000 0.989 518 N HN 0.289 nan 8.380 nan 0.000 0.426 519 K N -0.510 119.773 120.400 -0.196 0.000 2.103 519 K HA -0.058 4.263 4.320 0.002 0.000 0.204 519 K C 0.871 177.260 176.600 -0.353 0.000 1.052 519 K CA 1.076 57.145 56.287 -0.363 0.000 0.945 519 K CB 0.084 32.212 32.500 -0.620 0.000 0.722 519 K HN 0.133 nan 8.250 nan 0.000 0.443 520 Y N -1.102 119.230 120.300 0.054 0.000 2.444 520 Y HA 0.188 4.739 4.550 0.002 0.000 0.252 520 Y C 0.003 175.922 175.900 0.032 0.000 1.091 520 Y CA -0.302 57.871 58.100 0.122 0.000 1.276 520 Y CB 0.918 39.440 38.460 0.103 0.000 1.170 520 Y HN 0.010 nan 8.280 nan 0.000 0.517 521 D N -0.068 120.357 120.400 0.042 0.000 2.968 521 D HA 0.190 4.831 4.640 0.002 0.000 0.301 521 D C -2.271 173.910 176.300 -0.199 0.000 1.226 521 D CA -1.989 51.941 54.000 -0.116 0.000 0.746 521 D CB 0.786 41.526 40.800 -0.102 0.000 1.278 521 D HN -0.078 nan 8.370 nan 0.000 0.544 522 P HA -0.132 nan 4.420 nan 0.000 0.220 522 P C 0.910 178.115 177.300 -0.159 0.000 1.148 522 P CA 0.771 63.762 63.100 -0.182 0.000 0.803 522 P CB 0.377 31.987 31.700 -0.150 0.000 0.782 523 K N -0.557 119.744 120.400 -0.165 0.000 2.487 523 K HA 0.060 4.382 4.320 0.002 0.000 0.192 523 K C 0.342 176.899 176.600 -0.072 0.000 1.027 523 K CA -0.107 56.119 56.287 -0.101 0.000 1.054 523 K CB -0.184 32.257 32.500 -0.098 0.000 0.824 523 K HN -0.052 nan 8.250 nan 0.000 0.510 524 R N 0.496 120.926 120.500 -0.117 0.000 3.205 524 R HA -0.175 4.167 4.340 0.002 0.000 0.249 524 R C 0.291 176.577 176.300 -0.023 0.000 0.937 524 R CA 0.058 56.101 56.100 -0.096 0.000 0.641 524 R CB -1.943 28.323 30.300 -0.056 0.000 1.114 524 R HN 0.227 nan 8.270 nan 0.000 0.451 525 L N -0.619 120.586 121.223 -0.030 0.000 2.609 525 L HA 0.216 4.557 4.340 0.002 0.000 0.230 525 L C 0.717 177.577 176.870 -0.017 0.000 1.087 525 L CA 0.019 54.870 54.840 0.018 0.000 0.874 525 L CB 0.199 42.289 42.059 0.052 0.000 1.114 525 L HN 0.165 nan 8.230 nan 0.000 0.488 526 L N 0.290 121.485 121.223 -0.047 0.000 2.305 526 L HA 0.239 4.580 4.340 0.002 0.000 0.281 526 L C 0.448 177.278 176.870 -0.067 0.000 1.085 526 L CA -0.405 54.391 54.840 -0.074 0.000 0.813 526 L CB 1.175 43.244 42.059 0.018 0.000 1.157 526 L HN 0.087 nan 8.230 nan 0.000 0.436 527 S N 2.376 118.002 115.700 -0.123 0.000 3.405 527 S HA -0.095 4.376 4.470 0.002 0.000 0.373 527 S C -1.387 173.213 174.600 -0.000 0.000 0.939 527 S CA 0.167 58.334 58.200 -0.055 0.000 1.295 527 S CB -0.886 62.319 63.200 0.009 0.000 0.919 527 S HN 0.686 nan 8.310 nan 0.000 0.535 528 P HA -0.023 nan 4.420 nan 0.000 0.226 528 P C 1.607 178.949 177.300 0.069 0.000 1.153 528 P CA 1.302 64.434 63.100 0.054 0.000 0.777 528 P CB -0.248 31.487 31.700 0.059 0.000 0.794 529 G N 0.257 109.093 108.800 0.061 0.000 2.559 529 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 529 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 529 G C 1.547 176.482 174.900 0.059 0.000 1.126 529 G CA 0.186 45.322 45.100 0.060 0.000 0.778 529 G HN 0.222 nan 8.290 nan 0.000 0.543 530 Q N 0.252 120.090 119.800 0.063 0.000 2.297 530 Q HA -0.024 4.317 4.340 0.002 0.000 0.204 530 Q C 0.569 176.669 176.000 0.167 0.000 0.962 530 Q CA 0.824 56.687 55.803 0.100 0.000 0.879 530 Q CB 0.074 28.818 28.738 0.010 0.000 0.947 530 Q HN 0.411 nan 8.270 nan 0.000 0.462 531 D N -1.086 119.381 120.400 0.112 0.000 2.870 531 D HA -0.193 4.448 4.640 0.002 0.000 0.228 531 D C 0.603 176.941 176.300 0.063 0.000 1.147 531 D CA 0.505 54.595 54.000 0.150 0.000 0.757 531 D CB -1.396 39.548 40.800 0.239 0.000 1.091 531 D HN 0.347 nan 8.370 nan 0.000 0.429 532 I N -1.544 118.885 120.570 -0.236 0.000 2.429 532 I HA -0.072 4.099 4.170 0.002 0.000 0.247 532 I C 1.550 177.351 176.117 -0.527 0.000 1.099 532 I CA 0.770 61.668 61.300 -0.671 0.000 1.422 532 I CB -0.101 37.366 38.000 -0.889 0.000 1.112 532 I HN -0.085 nan 8.210 nan 0.000 0.430 533 F N 0.317 120.286 119.950 0.030 0.000 2.688 533 F HA 0.283 4.810 4.527 0.001 0.000 0.310 533 F C 0.162 175.994 175.800 0.053 0.000 1.098 533 F CA -0.504 57.537 58.000 0.067 0.000 1.228 533 F CB -0.165 38.853 39.000 0.029 0.000 1.042 533 F HN -0.015 nan 8.300 nan 0.000 0.557 534 N N 0.000 118.798 118.700 0.163 0.000 1.763 534 N HA 0.000 4.741 4.740 0.002 0.000 0.220 534 N CA 0.000 53.125 53.050 0.125 0.000 0.885 534 N CB 0.000 38.553 38.487 0.109 0.000 1.341 534 N HN 0.000 nan 8.380 nan 0.000 0.667