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 1ejc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVQGPT RLQGEVTISG AKNAALPILF AALLAEEPVE IQNVPKLKDI DATA SEQUENCE DTTMKLLTQL GTKVERDGSV WIDASNVNNF SAPYDLVKTM RASIWALGPL DATA SEQUENCE VARFGQGQVS LPGGCAIGAR PVDLHIFGLE KLGAEIKLEE GYVKASVNGR DATA SEQUENCE LKGAHIVMDK VSVGATVTIM SAATLAEGTT IIENAAREPE IVDTANFLVA DATA SEQUENCE LGAKISGQGT DRITIEGVER LGGGVYRVLP DRIETGTFLV AAAISGGKIV DATA SEQUENCE CRNAQPDTLD AVLAKLREAG ADIETGEDWI SLDMHGKRPK AVTVRTAPHP DATA SEQUENCE AFPTDMQAQF TLLNLVAEGT GVITETIFEN RFMHVPELIR MGAHAEIESN DATA SEQUENCE TVICHGVEKL SGAQVMATDL RASASLVLAG CIAEGTTVVD RIYHIDRGYE DATA SEQUENCE RIEDKLRALG ANIERVKGE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 D N 4.203 124.577 120.400 -0.042 0.000 2.423 2 D HA 0.434 5.074 4.640 0.000 0.000 0.238 2 D C -0.474 175.747 176.300 -0.132 0.000 1.142 2 D CA 0.673 54.620 54.000 -0.089 0.000 0.884 2 D CB 0.717 41.440 40.800 -0.128 0.000 1.199 2 D HN 0.533 nan 8.370 nan 0.000 0.438 3 K N 0.505 120.812 120.400 -0.155 0.000 2.480 3 K HA 0.502 4.823 4.320 0.000 0.000 0.258 3 K C -0.929 175.579 176.600 -0.153 0.000 0.990 3 K CA -0.778 55.421 56.287 -0.145 0.000 0.857 3 K CB 1.842 34.325 32.500 -0.028 0.000 1.384 3 K HN 0.261 nan 8.250 nan 0.000 0.446 4 F N 1.191 121.150 119.950 0.015 0.000 2.426 4 F HA 0.397 4.924 4.527 0.000 0.000 0.348 4 F C 0.274 176.077 175.800 0.006 0.000 1.124 4 F CA -0.901 57.104 58.000 0.008 0.000 1.008 4 F CB 1.785 40.783 39.000 -0.003 0.000 1.139 4 F HN 0.223 nan 8.300 nan 0.000 0.452 5 R N 3.783 124.416 120.500 0.221 0.000 2.229 5 R HA 0.629 4.970 4.340 0.000 0.000 0.332 5 R C -1.725 174.623 176.300 0.082 0.000 0.989 5 R CA -0.385 55.785 56.100 0.116 0.000 0.842 5 R CB 1.078 31.427 30.300 0.082 0.000 1.119 5 R HN 0.502 nan 8.270 nan 0.000 0.456 6 V N 4.508 124.454 119.914 0.053 0.000 2.555 6 V HA 0.352 4.472 4.120 0.000 0.000 0.302 6 V C -0.557 175.542 176.094 0.009 0.000 1.038 6 V CA -0.944 61.363 62.300 0.013 0.000 0.887 6 V CB 1.843 33.663 31.823 -0.005 0.000 0.991 6 V HN 0.706 nan 8.190 nan 0.000 0.434 7 Q N 2.787 122.587 119.800 -0.001 0.000 2.333 7 Q HA 0.658 4.998 4.340 0.000 0.000 0.265 7 Q C 0.106 176.102 176.000 -0.007 0.000 0.989 7 Q CA -0.109 55.694 55.803 -0.000 0.000 0.842 7 Q CB 2.282 31.020 28.738 0.001 0.000 1.262 7 Q HN 0.975 nan 8.270 nan 0.000 0.451 8 G N 2.542 111.339 108.800 -0.005 0.000 2.714 8 G HA2 0.768 4.728 3.960 0.000 0.000 0.292 8 G HA3 0.768 4.728 3.960 0.000 0.000 0.292 8 G C -2.757 172.139 174.900 -0.006 0.000 1.308 8 G CA -1.349 43.746 45.100 -0.009 0.000 0.964 8 G HN 0.317 nan 8.290 nan 0.000 0.484 9 P HA 0.384 nan 4.420 nan 0.000 0.286 9 P C -0.736 176.557 177.300 -0.012 0.000 1.261 9 P CA -0.184 62.910 63.100 -0.011 0.000 0.821 9 P CB 1.707 33.401 31.700 -0.011 0.000 1.013 10 T N -0.723 113.822 114.554 -0.015 0.000 2.916 10 T HA 0.444 4.795 4.350 0.000 0.000 0.298 10 T C -0.302 174.388 174.700 -0.016 0.000 1.031 10 T CA -1.031 61.060 62.100 -0.015 0.000 0.993 10 T CB 1.571 70.428 68.868 -0.018 0.000 1.045 10 T HN 0.433 nan 8.240 nan 0.000 0.454 11 R N 2.709 123.201 120.500 -0.014 0.000 2.438 11 R HA 0.502 4.842 4.340 0.000 0.000 0.287 11 R C -0.748 175.544 176.300 -0.013 0.000 1.077 11 R CA -0.625 55.467 56.100 -0.014 0.000 1.034 11 R CB 0.275 30.567 30.300 -0.014 0.000 0.993 11 R HN 0.707 nan 8.270 nan 0.000 0.459 12 L N 6.131 127.349 121.223 -0.009 0.000 2.265 12 L HA 0.330 4.670 4.340 0.000 0.000 0.289 12 L C -0.268 176.601 176.870 -0.002 0.000 1.033 12 L CA -0.335 54.505 54.840 0.001 0.000 0.814 12 L CB 1.169 43.239 42.059 0.019 0.000 1.203 12 L HN 0.758 nan 8.230 nan 0.000 0.423 13 Q N 2.811 122.604 119.800 -0.012 0.000 2.482 13 Q HA 0.843 5.183 4.340 0.000 0.000 0.286 13 Q C -0.360 175.620 176.000 -0.034 0.000 1.007 13 Q CA -0.501 55.288 55.803 -0.023 0.000 0.801 13 Q CB 2.995 31.716 28.738 -0.028 0.000 1.455 13 Q HN 0.636 nan 8.270 nan 0.000 0.398 14 G N 0.965 109.739 108.800 -0.043 0.000 2.250 14 G HA2 -0.017 3.943 3.960 0.000 0.000 0.189 14 G HA3 -0.017 3.943 3.960 0.000 0.000 0.189 14 G C -1.484 173.375 174.900 -0.068 0.000 1.298 14 G CA -0.371 44.695 45.100 -0.056 0.000 1.246 14 G HN 0.676 nan 8.290 nan 0.000 0.513 15 E N -1.223 118.926 120.200 -0.085 0.000 2.343 15 E HA 0.634 4.984 4.350 0.000 0.000 0.270 15 E C -1.412 175.100 176.600 -0.147 0.000 0.895 15 E CA -0.803 55.538 56.400 -0.098 0.000 0.767 15 E CB 3.135 32.780 29.700 -0.090 0.000 1.248 15 E HN 0.890 nan 8.360 nan 0.000 0.440 16 V N 1.003 120.812 119.914 -0.175 0.000 2.888 16 V HA 0.412 4.532 4.120 0.000 0.000 0.309 16 V C -1.293 174.691 176.094 -0.184 0.000 1.114 16 V CA -0.273 61.855 62.300 -0.287 0.000 0.940 16 V CB 2.447 33.894 31.823 -0.627 0.000 1.021 16 V HN 0.711 nan 8.190 nan 0.000 0.426 17 T N 7.521 121.980 114.554 -0.159 0.000 2.749 17 T HA 0.521 4.871 4.350 0.000 0.000 0.287 17 T C -0.157 174.511 174.700 -0.053 0.000 0.970 17 T CA -0.242 61.813 62.100 -0.074 0.000 0.980 17 T CB 0.548 69.387 68.868 -0.049 0.000 0.924 17 T HN 0.462 nan 8.240 nan 0.000 0.456 18 I N 3.238 123.807 120.570 -0.003 0.000 2.556 18 I HA 0.165 4.335 4.170 0.000 0.000 0.284 18 I C 1.138 177.278 176.117 0.038 0.000 1.114 18 I CA 0.017 61.346 61.300 0.049 0.000 1.418 18 I CB 0.445 38.489 38.000 0.073 0.000 1.394 18 I HN 0.554 nan 8.210 nan 0.000 0.552 19 S N 3.996 119.730 115.700 0.057 0.000 2.645 19 S HA 0.508 4.978 4.470 0.000 0.000 0.266 19 S C 0.636 175.244 174.600 0.013 0.000 1.258 19 S CA -0.598 57.621 58.200 0.032 0.000 0.990 19 S CB 1.303 64.532 63.200 0.048 0.000 0.967 19 S HN 0.847 nan 8.310 nan 0.000 0.556 20 G N 0.142 108.938 108.800 -0.007 0.000 2.544 20 G HA2 0.457 4.417 3.960 0.000 0.000 0.242 20 G HA3 0.457 4.417 3.960 0.000 0.000 0.242 20 G C -0.177 174.711 174.900 -0.021 0.000 1.247 20 G CA -0.441 44.646 45.100 -0.021 0.000 0.840 20 G HN 0.879 nan 8.290 nan 0.000 0.578 21 A N 1.475 124.280 122.820 -0.025 0.000 2.404 21 A HA 0.313 4.634 4.320 0.000 0.000 0.273 21 A C 1.512 179.083 177.584 -0.023 0.000 1.144 21 A CA -0.195 51.823 52.037 -0.030 0.000 0.806 21 A CB 0.450 19.432 19.000 -0.031 0.000 1.080 21 A HN 0.859 nan 8.150 nan 0.000 0.509 22 K N 2.322 122.709 120.400 -0.021 0.000 2.147 22 K HA -0.160 4.160 4.320 0.000 0.000 0.205 22 K C 0.790 177.415 176.600 0.041 0.000 1.049 22 K CA 1.724 58.015 56.287 0.006 0.000 0.936 22 K CB -0.052 32.453 32.500 0.008 0.000 0.722 22 K HN 0.759 nan 8.250 nan 0.000 0.446 23 N N 0.221 118.942 118.700 0.034 0.000 2.573 23 N HA -0.090 4.650 4.740 0.000 0.000 0.187 23 N C 1.024 176.562 175.510 0.047 0.000 1.107 23 N CA 0.985 54.083 53.050 0.080 0.000 0.918 23 N CB 0.258 38.780 38.487 0.058 0.000 0.966 23 N HN 0.314 nan 8.380 nan 0.000 0.448 24 A N 0.069 122.887 122.820 -0.003 0.000 1.984 24 A HA 0.438 4.759 4.320 0.000 0.000 0.203 24 A C 2.191 179.728 177.584 -0.079 0.000 1.292 24 A CA 0.715 52.723 52.037 -0.049 0.000 0.782 24 A CB -0.426 18.555 19.000 -0.032 0.000 0.924 24 A HN 0.176 nan 8.150 nan 0.000 0.475 25 A N 0.347 123.136 122.820 -0.053 0.000 1.908 25 A HA -0.054 4.266 4.320 0.000 0.000 0.218 25 A C 2.118 179.663 177.584 -0.066 0.000 1.181 25 A CA 1.533 53.520 52.037 -0.084 0.000 0.627 25 A CB -0.662 18.302 19.000 -0.060 0.000 0.818 25 A HN 0.450 nan 8.150 nan 0.000 0.445 26 L N -0.136 121.117 121.223 0.050 0.000 1.994 26 L HA -0.108 4.232 4.340 0.000 0.000 0.208 26 L C -0.265 176.722 176.870 0.194 0.000 1.071 26 L CA 1.694 56.665 54.840 0.218 0.000 0.745 26 L CB -1.387 40.947 42.059 0.459 0.000 0.892 26 L HN 0.298 nan 8.230 nan 0.000 0.431 27 P HA -0.158 nan 4.420 nan 0.000 0.221 27 P C 1.806 178.942 177.300 -0.274 0.000 1.150 27 P CA 1.532 64.283 63.100 -0.583 0.000 0.800 27 P CB 0.079 31.164 31.700 -1.026 0.000 0.787 28 I N -0.693 119.707 120.570 -0.283 0.000 2.252 28 I HA -0.191 3.979 4.170 0.000 0.000 0.245 28 I C 2.608 178.475 176.117 -0.416 0.000 1.102 28 I CA 1.033 62.045 61.300 -0.479 0.000 1.385 28 I CB -0.529 37.052 38.000 -0.697 0.000 1.064 28 I HN -0.159 nan 8.210 nan 0.000 0.414 29 L N -0.457 120.599 121.223 -0.277 0.000 2.046 29 L HA -0.226 4.114 4.340 0.000 0.000 0.208 29 L C 2.397 179.140 176.870 -0.213 0.000 1.077 29 L CA 1.621 56.303 54.840 -0.262 0.000 0.747 29 L CB -0.515 41.366 42.059 -0.296 0.000 0.896 29 L HN 0.143 nan 8.230 nan 0.000 0.432 30 F N -0.533 119.417 119.950 0.001 0.000 2.259 30 F HA -0.107 4.420 4.527 0.000 0.000 0.298 30 F C 2.544 178.386 175.800 0.070 0.000 1.088 30 F CA 0.876 58.921 58.000 0.075 0.000 1.358 30 F CB -0.484 38.610 39.000 0.157 0.000 1.040 30 F HN -0.006 nan 8.300 nan 0.000 0.505 31 A N 0.094 123.027 122.820 0.188 0.000 2.019 31 A HA -0.070 4.250 4.320 0.000 0.000 0.219 31 A C 2.326 180.076 177.584 0.277 0.000 1.164 31 A CA 1.402 53.563 52.037 0.207 0.000 0.644 31 A CB -1.121 18.026 19.000 0.245 0.000 0.805 31 A HN 0.289 nan 8.150 nan 0.000 0.449 32 A N -0.287 122.700 122.820 0.279 0.000 2.125 32 A HA 0.011 4.331 4.320 0.000 0.000 0.219 32 A C 1.914 179.604 177.584 0.178 0.000 1.156 32 A CA 1.149 53.350 52.037 0.273 0.000 0.671 32 A CB -0.592 18.516 19.000 0.180 0.000 0.794 32 A HN 0.499 nan 8.150 nan 0.000 0.459 33 L N -0.842 120.488 121.223 0.179 0.000 2.353 33 L HA -0.135 4.205 4.340 0.000 0.000 0.220 33 L C 1.973 178.954 176.870 0.185 0.000 1.133 33 L CA 0.602 55.569 54.840 0.211 0.000 0.798 33 L CB -0.327 41.893 42.059 0.268 0.000 0.922 33 L HN 0.423 nan 8.230 nan 0.000 0.445 34 L N -0.664 120.626 121.223 0.112 0.000 2.375 34 L HA 0.134 4.475 4.340 0.000 0.000 0.215 34 L C 1.380 178.245 176.870 -0.008 0.000 1.108 34 L CA -0.343 54.507 54.840 0.018 0.000 0.830 34 L CB -0.332 41.718 42.059 -0.015 0.000 0.959 34 L HN 0.098 nan 8.230 nan 0.000 0.457 35 A N 0.506 123.345 122.820 0.032 0.000 2.454 35 A HA 0.106 4.426 4.320 0.000 0.000 0.260 35 A C 0.965 178.575 177.584 0.042 0.000 1.106 35 A CA -0.173 51.873 52.037 0.015 0.000 0.780 35 A CB 0.177 19.202 19.000 0.041 0.000 1.044 35 A HN 0.327 nan 8.150 nan 0.000 0.498 36 E N 1.393 121.603 120.200 0.016 0.000 2.385 36 E HA -0.002 4.348 4.350 0.000 0.000 0.194 36 E C 0.009 176.637 176.600 0.046 0.000 1.013 36 E CA 0.544 56.966 56.400 0.036 0.000 0.866 36 E CB 0.367 30.073 29.700 0.009 0.000 0.832 36 E HN 0.832 nan 8.360 nan 0.000 0.500 37 E N 0.602 120.826 120.200 0.039 0.000 2.320 37 E HA 0.302 4.652 4.350 0.000 0.000 0.264 37 E C -2.661 173.979 176.600 0.067 0.000 0.923 37 E CA -2.565 53.864 56.400 0.047 0.000 0.796 37 E CB 1.619 31.338 29.700 0.031 0.000 1.262 37 E HN -0.173 nan 8.360 nan 0.000 0.428 38 P HA -0.043 nan 4.420 nan 0.000 0.265 38 P C -1.125 176.248 177.300 0.121 0.000 1.187 38 P CA 0.279 63.445 63.100 0.110 0.000 0.766 38 P CB 0.446 32.216 31.700 0.116 0.000 0.820 39 V N 2.564 122.566 119.914 0.146 0.000 2.789 39 V HA 0.364 4.484 4.120 0.000 0.000 0.311 39 V C -0.181 175.980 176.094 0.112 0.000 1.073 39 V CA -0.529 61.862 62.300 0.153 0.000 0.921 39 V CB 2.102 34.049 31.823 0.206 0.000 1.009 39 V HN 0.492 nan 8.190 nan 0.000 0.426 40 E N 4.204 124.436 120.200 0.054 0.000 2.155 40 E HA 0.466 4.816 4.350 0.000 0.000 0.264 40 E C -1.550 174.952 176.600 -0.163 0.000 0.886 40 E CA -0.672 55.617 56.400 -0.185 0.000 0.752 40 E CB 1.330 30.920 29.700 -0.183 0.000 1.133 40 E HN 0.486 nan 8.360 nan 0.000 0.414 41 I N 4.465 124.872 120.570 -0.271 0.000 2.312 41 I HA 0.207 4.377 4.170 0.000 0.000 0.290 41 I C 0.303 176.251 176.117 -0.281 0.000 1.008 41 I CA -0.414 60.765 61.300 -0.203 0.000 1.226 41 I CB 0.970 38.829 38.000 -0.236 0.000 1.371 41 I HN 0.588 nan 8.210 nan 0.000 0.468 42 Q N 3.844 123.518 119.800 -0.210 0.000 2.193 42 Q HA 0.314 4.654 4.340 0.000 0.000 0.246 42 Q C 0.352 176.258 176.000 -0.157 0.000 0.959 42 Q CA -0.703 54.971 55.803 -0.214 0.000 0.904 42 Q CB 0.908 29.542 28.738 -0.173 0.000 1.238 42 Q HN 0.540 nan 8.270 nan 0.000 0.469 43 N N -0.568 118.053 118.700 -0.131 0.000 2.740 43 N HA -0.161 4.579 4.740 0.000 0.000 0.248 43 N C -1.795 173.667 175.510 -0.080 0.000 1.062 43 N CA 0.234 53.230 53.050 -0.089 0.000 0.704 43 N CB -0.895 37.543 38.487 -0.082 0.000 0.968 43 N HN 0.319 nan 8.380 nan 0.000 0.547 44 V N 1.899 121.757 119.914 -0.094 0.000 2.383 44 V HA 0.437 4.557 4.120 0.000 0.000 0.275 44 V C -1.437 174.632 176.094 -0.043 0.000 1.036 44 V CA -1.158 61.095 62.300 -0.077 0.000 0.889 44 V CB 1.374 33.134 31.823 -0.106 0.000 0.985 44 V HN 0.217 nan 8.190 nan 0.000 0.459 45 P HA 0.159 nan 4.420 nan 0.000 0.272 45 P C -0.793 176.512 177.300 0.009 0.000 1.223 45 P CA -0.465 62.636 63.100 0.001 0.000 0.784 45 P CB 0.889 32.594 31.700 0.008 0.000 0.923 46 K N 2.569 122.984 120.400 0.026 0.000 2.184 46 K HA 0.395 4.716 4.320 0.000 0.000 0.259 46 K C -0.201 176.425 176.600 0.042 0.000 1.119 46 K CA -0.157 56.149 56.287 0.031 0.000 0.991 46 K CB -0.151 32.371 32.500 0.038 0.000 1.522 46 K HN 0.419 nan 8.250 nan 0.000 0.405 47 L N 1.195 122.440 121.223 0.037 0.000 2.350 47 L HA 0.331 4.671 4.340 0.000 0.000 0.260 47 L C 1.434 178.329 176.870 0.041 0.000 1.015 47 L CA -0.929 53.939 54.840 0.047 0.000 0.821 47 L CB 1.733 43.819 42.059 0.045 0.000 1.370 47 L HN 0.362 nan 8.230 nan 0.000 0.416 48 K N 0.545 120.974 120.400 0.047 0.000 2.034 48 K HA -0.224 4.096 4.320 0.000 0.000 0.214 48 K C 1.053 177.675 176.600 0.037 0.000 1.051 48 K CA 2.275 58.585 56.287 0.039 0.000 0.931 48 K CB 0.109 32.634 32.500 0.041 0.000 0.715 48 K HN 0.651 nan 8.250 nan 0.000 0.446 49 D N 0.584 121.012 120.400 0.047 0.000 2.221 49 D HA -0.165 4.476 4.640 0.000 0.000 0.204 49 D C 1.835 178.167 176.300 0.052 0.000 0.982 49 D CA 0.806 54.840 54.000 0.058 0.000 0.857 49 D CB -0.054 40.792 40.800 0.076 0.000 0.934 49 D HN 0.244 nan 8.370 nan 0.000 0.475 50 I N 1.415 122.006 120.570 0.034 0.000 2.252 50 I HA -0.187 3.984 4.170 0.000 0.000 0.245 50 I C 1.755 177.871 176.117 -0.001 0.000 1.102 50 I CA 1.149 62.454 61.300 0.009 0.000 1.385 50 I CB -0.901 37.099 38.000 0.001 0.000 1.064 50 I HN -0.038 nan 8.210 nan 0.000 0.414 51 D N 0.570 120.977 120.400 0.011 0.000 2.117 51 D HA -0.129 4.511 4.640 0.000 0.000 0.197 51 D C 2.148 178.452 176.300 0.007 0.000 0.987 51 D CA 1.576 55.581 54.000 0.009 0.000 0.829 51 D CB -0.324 40.484 40.800 0.014 0.000 0.961 51 D HN 0.268 nan 8.370 nan 0.000 0.460 52 T N 0.466 115.029 114.554 0.016 0.000 2.746 52 T HA -0.115 4.235 4.350 0.000 0.000 0.267 52 T C 2.039 176.755 174.700 0.027 0.000 1.039 52 T CA 1.614 63.727 62.100 0.022 0.000 1.142 52 T CB -0.450 68.437 68.868 0.031 0.000 0.866 52 T HN 0.146 nan 8.240 nan 0.000 0.444 53 T N 2.108 116.672 114.554 0.017 0.000 2.746 53 T HA 0.020 4.370 4.350 0.000 0.000 0.267 53 T C 2.061 176.695 174.700 -0.110 0.000 1.039 53 T CA 1.075 63.139 62.100 -0.059 0.000 1.142 53 T CB -0.338 68.443 68.868 -0.145 0.000 0.866 53 T HN 0.328 nan 8.240 nan 0.000 0.444 54 M N 0.581 120.139 119.600 -0.070 0.000 2.117 54 M HA -0.088 4.392 4.480 0.000 0.000 0.262 54 M C 2.299 178.585 176.300 -0.023 0.000 1.065 54 M CA 1.625 56.895 55.300 -0.050 0.000 1.114 54 M CB -0.343 32.246 32.600 -0.019 0.000 1.361 54 M HN 0.125 nan 8.290 nan 0.000 0.408 55 K N 0.120 120.515 120.400 -0.007 0.000 2.097 55 K HA -0.088 4.232 4.320 0.000 0.000 0.205 55 K C 1.997 178.605 176.600 0.013 0.000 1.050 55 K CA 0.838 57.128 56.287 0.005 0.000 0.938 55 K CB -0.230 32.275 32.500 0.007 0.000 0.718 55 K HN 0.275 nan 8.250 nan 0.000 0.442 56 L N 1.514 122.751 121.223 0.022 0.000 2.027 56 L HA -0.129 4.212 4.340 0.000 0.000 0.206 56 L C 1.914 178.812 176.870 0.047 0.000 1.074 56 L CA 1.594 56.469 54.840 0.058 0.000 0.745 56 L CB -0.647 41.488 42.059 0.126 0.000 0.898 56 L HN 0.235 nan 8.230 nan 0.000 0.433 57 L N -0.474 120.747 121.223 -0.003 0.000 2.083 57 L HA -0.228 4.113 4.340 0.000 0.000 0.209 57 L C 2.460 179.339 176.870 0.015 0.000 1.083 57 L CA 1.684 56.522 54.840 -0.003 0.000 0.752 57 L CB -0.978 41.044 42.059 -0.063 0.000 0.899 57 L HN 0.265 nan 8.230 nan 0.000 0.433 58 T N -1.158 113.400 114.554 0.007 0.000 2.746 58 T HA -0.280 4.071 4.350 0.000 0.000 0.267 58 T C 1.826 176.528 174.700 0.003 0.000 1.039 58 T CA 1.580 63.685 62.100 0.008 0.000 1.142 58 T CB -0.164 68.708 68.868 0.008 0.000 0.866 58 T HN 0.239 nan 8.240 nan 0.000 0.444 59 Q N 0.759 120.565 119.800 0.009 0.000 2.234 59 Q HA 0.026 4.366 4.340 0.000 0.000 0.206 59 Q C 1.805 177.797 176.000 -0.015 0.000 0.980 59 Q CA 1.289 57.094 55.803 0.003 0.000 0.869 59 Q CB -0.573 28.179 28.738 0.023 0.000 0.912 59 Q HN 0.521 nan 8.270 nan 0.000 0.436 60 L N -1.553 119.671 121.223 0.001 0.000 2.554 60 L HA 0.221 4.561 4.340 0.000 0.000 0.226 60 L C 1.149 177.977 176.870 -0.070 0.000 1.137 60 L CA 0.505 55.331 54.840 -0.024 0.000 0.863 60 L CB -0.104 41.989 42.059 0.055 0.000 0.985 60 L HN 0.518 nan 8.230 nan 0.000 0.451 61 G N -0.242 108.532 108.800 -0.043 0.000 2.148 61 G HA2 -0.206 3.754 3.960 0.000 0.000 0.203 61 G HA3 -0.206 3.754 3.960 0.000 0.000 0.203 61 G C 0.193 175.094 174.900 0.002 0.000 0.993 61 G CA -0.066 45.008 45.100 -0.043 0.000 0.661 61 G HN 0.226 nan 8.290 nan 0.000 0.518 62 T N 1.257 115.824 114.554 0.021 0.000 2.889 62 T HA 0.520 4.871 4.350 0.000 0.000 0.291 62 T C 0.259 174.980 174.700 0.036 0.000 0.995 62 T CA -0.060 62.066 62.100 0.044 0.000 1.092 62 T CB 1.605 70.502 68.868 0.047 0.000 0.954 62 T HN 0.251 nan 8.240 nan 0.000 0.506 63 K N 2.403 122.832 120.400 0.048 0.000 2.253 63 K HA 0.575 4.895 4.320 0.000 0.000 0.277 63 K C -0.440 176.198 176.600 0.063 0.000 1.053 63 K CA -0.656 55.658 56.287 0.046 0.000 0.892 63 K CB 1.184 33.711 32.500 0.045 0.000 1.102 63 K HN 0.494 nan 8.250 nan 0.000 0.469 64 V N 0.071 120.020 119.914 0.058 0.000 3.007 64 V HA 0.704 4.824 4.120 0.000 0.000 0.311 64 V C -1.091 175.057 176.094 0.091 0.000 1.120 64 V CA -0.780 61.567 62.300 0.079 0.000 0.980 64 V CB 1.957 33.807 31.823 0.045 0.000 1.033 64 V HN 0.954 nan 8.190 nan 0.000 0.429 65 E N 2.756 123.047 120.200 0.152 0.000 2.401 65 E HA 0.755 5.106 4.350 0.000 0.000 0.280 65 E C -1.256 175.525 176.600 0.301 0.000 1.039 65 E CA -1.271 55.227 56.400 0.164 0.000 0.814 65 E CB 2.456 32.219 29.700 0.105 0.000 1.275 65 E HN 1.096 nan 8.360 nan 0.000 0.448 66 R N 0.106 120.766 120.500 0.267 0.000 2.810 66 R HA 0.430 4.770 4.340 0.000 0.000 0.266 66 R C -0.648 175.841 176.300 0.316 0.000 1.061 66 R CA -0.298 56.002 56.100 0.332 0.000 0.943 66 R CB 0.574 30.956 30.300 0.136 0.000 1.237 66 R HN 0.566 nan 8.270 nan 0.000 0.459 67 D N 0.317 120.904 120.400 0.311 0.000 2.101 67 D HA 0.073 4.714 4.640 0.000 0.000 0.286 67 D C 1.397 177.768 176.300 0.118 0.000 1.145 67 D CA 0.935 55.070 54.000 0.225 0.000 0.883 67 D CB -1.018 39.928 40.800 0.243 0.000 0.935 67 D HN 0.617 nan 8.370 nan 0.000 0.313 68 G N -1.076 107.768 108.800 0.074 0.000 2.744 68 G HA2 0.170 4.131 3.960 0.000 0.000 0.211 68 G HA3 0.170 4.131 3.960 0.000 0.000 0.211 68 G C 0.467 175.294 174.900 -0.123 0.000 1.146 68 G CA 0.193 45.285 45.100 -0.013 0.000 0.787 68 G HN 0.358 nan 8.290 nan 0.000 0.534 69 S N -1.104 114.434 115.700 -0.271 0.000 2.718 69 S HA 0.658 5.128 4.470 0.000 0.000 0.300 69 S C -0.806 173.432 174.600 -0.603 0.000 1.117 69 S CA -0.489 57.343 58.200 -0.613 0.000 1.002 69 S CB 2.444 64.916 63.200 -1.213 0.000 1.092 69 S HN -0.053 nan 8.310 nan 0.000 0.542 70 V N 1.875 121.454 119.914 -0.559 0.000 2.444 70 V HA 0.374 4.494 4.120 0.000 0.000 0.294 70 V C -1.030 174.868 176.094 -0.326 0.000 1.022 70 V CA -0.618 61.531 62.300 -0.252 0.000 0.850 70 V CB 1.216 32.952 31.823 -0.144 0.000 0.992 70 V HN 0.778 nan 8.190 nan 0.000 0.426 71 W N 5.436 126.737 121.300 0.003 0.000 2.391 71 W HA 0.595 5.255 4.660 0.001 0.000 0.311 71 W C -0.800 175.727 176.519 0.014 0.000 1.087 71 W CA -0.591 56.764 57.345 0.016 0.000 1.209 71 W CB 1.735 31.204 29.460 0.016 0.000 1.273 71 W HN 0.289 nan 8.180 nan 0.000 0.482 72 I N 3.151 123.833 120.570 0.187 0.000 2.465 72 I HA 0.160 4.330 4.170 0.000 0.000 0.291 72 I C -0.546 175.653 176.117 0.136 0.000 1.014 72 I CA -0.598 60.779 61.300 0.128 0.000 1.093 72 I CB 1.888 39.935 38.000 0.079 0.000 1.267 72 I HN 0.284 nan 8.210 nan 0.000 0.431 73 D N 5.168 125.636 120.400 0.114 0.000 2.389 73 D HA 0.507 5.147 4.640 0.000 0.000 0.256 73 D C 0.037 176.396 176.300 0.098 0.000 1.239 73 D CA -0.293 53.770 54.000 0.104 0.000 0.925 73 D CB 1.754 42.609 40.800 0.090 0.000 1.145 73 D HN 0.612 nan 8.370 nan 0.000 0.542 74 A N 2.565 125.452 122.820 0.112 0.000 2.423 74 A HA 0.123 4.444 4.320 0.000 0.000 0.246 74 A C 1.841 179.522 177.584 0.162 0.000 1.278 74 A CA 0.485 52.604 52.037 0.138 0.000 0.903 74 A CB -0.221 18.875 19.000 0.160 0.000 0.997 74 A HN 0.494 nan 8.150 nan 0.000 0.510 75 S N 0.588 116.364 115.700 0.126 0.000 2.383 75 S HA -0.213 4.257 4.470 0.000 0.000 0.229 75 S C 1.018 175.709 174.600 0.151 0.000 1.030 75 S CA 1.778 60.053 58.200 0.125 0.000 1.002 75 S CB -0.617 62.636 63.200 0.088 0.000 0.829 75 S HN 0.694 nan 8.310 nan 0.000 0.467 76 N N 0.707 119.479 118.700 0.121 0.000 2.273 76 N HA 0.307 5.047 4.740 0.000 0.000 0.231 76 N C -1.044 174.503 175.510 0.062 0.000 1.134 76 N CA -0.281 52.826 53.050 0.096 0.000 0.856 76 N CB 0.877 39.395 38.487 0.053 0.000 1.068 76 N HN 0.125 nan 8.380 nan 0.000 0.510 77 V N 1.451 121.427 119.914 0.104 0.000 2.584 77 V HA -0.113 4.008 4.120 0.000 0.000 0.303 77 V C 0.907 176.871 176.094 -0.216 0.000 1.035 77 V CA 1.117 63.409 62.300 -0.014 0.000 1.172 77 V CB 0.447 32.328 31.823 0.096 0.000 0.896 77 V HN 0.481 nan 8.190 nan 0.000 0.486 78 N N 2.775 121.269 118.700 -0.343 0.000 2.081 78 N HA 0.137 4.878 4.740 0.000 0.000 0.230 78 N C -0.112 174.822 175.510 -0.960 0.000 1.351 78 N CA -0.157 52.564 53.050 -0.547 0.000 0.840 78 N CB 0.347 38.675 38.487 -0.265 0.000 1.189 78 N HN 0.731 nan 8.380 nan 0.000 0.503 79 N N 0.250 118.429 118.700 -0.868 0.000 2.448 79 N HA 0.215 4.956 4.740 0.000 0.000 0.279 79 N C -1.276 173.858 175.510 -0.627 0.000 1.025 79 N CA -0.474 52.128 53.050 -0.747 0.000 0.898 79 N CB 0.497 38.789 38.487 -0.325 0.000 1.303 79 N HN -0.108 nan 8.380 nan 0.000 0.495 80 F N 1.102 120.997 119.950 -0.092 0.000 2.916 80 F HA 0.407 4.934 4.527 0.000 0.000 0.294 80 F C 0.778 176.590 175.800 0.020 0.000 1.189 80 F CA -0.664 57.311 58.000 -0.042 0.000 1.369 80 F CB -0.142 38.833 39.000 -0.042 0.000 0.961 80 F HN 0.302 nan 8.300 nan 0.000 0.508 81 S N 0.990 116.758 115.700 0.114 0.000 2.672 81 S HA 0.800 5.270 4.470 0.000 0.000 0.291 81 S C -0.584 174.119 174.600 0.173 0.000 1.145 81 S CA -0.512 57.775 58.200 0.145 0.000 1.013 81 S CB 0.938 64.180 63.200 0.069 0.000 1.017 81 S HN 0.234 nan 8.310 nan 0.000 0.487 82 A N 6.974 129.930 122.820 0.227 0.000 2.294 82 A HA 0.645 4.965 4.320 0.000 0.000 0.316 82 A C -2.412 175.289 177.584 0.196 0.000 1.359 82 A CA -1.583 50.563 52.037 0.181 0.000 0.956 82 A CB -0.006 19.086 19.000 0.154 0.000 1.155 82 A HN 0.657 nan 8.150 nan 0.000 0.544 83 P HA -0.029 nan 4.420 nan 0.000 0.274 83 P C 0.382 177.722 177.300 0.067 0.000 1.237 83 P CA -0.084 63.118 63.100 0.169 0.000 0.793 83 P CB 0.662 32.455 31.700 0.156 0.000 0.977 84 Y N 2.750 123.008 120.300 -0.070 0.000 2.102 84 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 84 Y C 2.110 177.981 175.900 -0.047 0.000 1.178 84 Y CA 2.789 60.826 58.100 -0.104 0.000 1.146 84 Y CB -0.750 37.650 38.460 -0.099 0.000 0.968 84 Y HN 0.415 nan 8.280 nan 0.000 0.504 85 D N -0.351 120.058 120.400 0.015 0.000 2.309 85 D HA -0.188 4.453 4.640 0.000 0.000 0.212 85 D C 1.626 177.863 176.300 -0.105 0.000 0.968 85 D CA 1.400 55.360 54.000 -0.066 0.000 0.882 85 D CB -0.545 40.290 40.800 0.059 0.000 0.918 85 D HN 0.531 nan 8.370 nan 0.000 0.503 86 L N 0.524 121.705 121.223 -0.070 0.000 2.590 86 L HA 0.085 4.425 4.340 0.000 0.000 0.227 86 L C 2.175 179.011 176.870 -0.058 0.000 1.099 86 L CA 0.125 54.941 54.840 -0.040 0.000 0.872 86 L CB 0.661 42.729 42.059 0.014 0.000 1.088 86 L HN 0.027 nan 8.230 nan 0.000 0.479 87 V N -3.198 116.638 119.914 -0.129 0.000 3.612 87 V HA 0.024 4.144 4.120 0.000 0.000 0.268 87 V C 2.159 178.125 176.094 -0.214 0.000 1.365 87 V CA 0.264 62.486 62.300 -0.129 0.000 1.044 87 V CB -0.010 31.744 31.823 -0.115 0.000 0.820 87 V HN 0.414 nan 8.190 nan 0.000 0.444 88 K N 2.511 122.685 120.400 -0.377 0.000 2.286 88 K HA -0.189 4.131 4.320 0.000 0.000 0.203 88 K C 1.710 178.177 176.600 -0.221 0.000 1.045 88 K CA 2.252 58.281 56.287 -0.431 0.000 0.935 88 K CB -0.935 31.116 32.500 -0.747 0.000 0.737 88 K HN 0.670 nan 8.250 nan 0.000 0.460 89 T N -2.418 112.043 114.554 -0.155 0.000 3.069 89 T HA 0.210 4.560 4.350 0.000 0.000 0.252 89 T C 0.487 175.153 174.700 -0.055 0.000 1.053 89 T CA -0.513 61.536 62.100 -0.085 0.000 0.964 89 T CB 0.074 68.905 68.868 -0.061 0.000 1.005 89 T HN 0.265 nan 8.240 nan 0.000 0.532 90 M N 1.363 120.922 119.600 -0.069 0.000 2.149 90 M HA 0.452 4.932 4.480 0.000 0.000 0.273 90 M C 0.104 176.341 176.300 -0.104 0.000 0.972 90 M CA -0.855 54.414 55.300 -0.052 0.000 0.984 90 M CB 1.424 34.028 32.600 0.006 0.000 1.699 90 M HN -0.230 nan 8.290 nan 0.000 0.462 91 R N 1.952 122.369 120.500 -0.138 0.000 2.193 91 R HA 0.005 4.345 4.340 0.000 0.000 0.229 91 R C 1.585 177.670 176.300 -0.357 0.000 1.110 91 R CA 1.327 57.298 56.100 -0.215 0.000 0.988 91 R CB -0.705 29.479 30.300 -0.194 0.000 0.871 91 R HN 0.826 nan 8.270 nan 0.000 0.458 92 A N 0.685 123.299 122.820 -0.344 0.000 2.178 92 A HA -0.093 4.227 4.320 0.000 0.000 0.218 92 A C 2.130 179.354 177.584 -0.599 0.000 1.157 92 A CA 1.230 52.931 52.037 -0.560 0.000 0.689 92 A CB -0.368 18.546 19.000 -0.142 0.000 0.787 92 A HN 0.200 nan 8.150 nan 0.000 0.465 93 S N -0.426 115.059 115.700 -0.358 0.000 2.440 93 S HA -0.175 4.296 4.470 0.000 0.000 0.238 93 S C 1.670 175.990 174.600 -0.467 0.000 1.010 93 S CA 1.290 59.296 58.200 -0.323 0.000 0.972 93 S CB -0.424 62.715 63.200 -0.102 0.000 0.774 93 S HN 0.625 nan 8.310 nan 0.000 0.501 94 I N 0.812 121.074 120.570 -0.514 0.000 2.530 94 I HA -0.107 4.063 4.170 0.000 0.000 0.257 94 I C 1.307 177.195 176.117 -0.382 0.000 1.179 94 I CA 0.924 61.944 61.300 -0.467 0.000 1.440 94 I CB -0.339 37.271 38.000 -0.649 0.000 1.087 94 I HN 0.382 nan 8.210 nan 0.000 0.440 95 W N 0.497 121.431 121.300 -0.610 0.000 2.848 95 W HA 0.099 4.760 4.660 0.000 0.000 0.241 95 W C 2.285 178.595 176.519 -0.350 0.000 1.289 95 W CA 0.673 57.718 57.345 -0.501 0.000 1.396 95 W CB -1.212 27.920 29.460 -0.547 0.000 1.138 95 W HN 0.310 nan 8.180 nan 0.000 0.677 96 A N -0.396 122.337 122.820 -0.144 0.000 2.021 96 A HA -0.048 4.273 4.320 0.000 0.000 0.216 96 A C 1.950 179.641 177.584 0.177 0.000 1.163 96 A CA 0.664 52.830 52.037 0.214 0.000 0.676 96 A CB -0.507 18.666 19.000 0.289 0.000 0.818 96 A HN 0.125 nan 8.150 nan 0.000 0.453 97 L N 0.321 121.601 121.223 0.095 0.000 1.970 97 L HA -0.072 4.269 4.340 0.000 0.000 0.212 97 L C 2.466 179.406 176.870 0.116 0.000 1.071 97 L CA 2.439 57.339 54.840 0.100 0.000 0.751 97 L CB -1.157 40.933 42.059 0.052 0.000 0.889 97 L HN 0.315 nan 8.230 nan 0.000 0.432 98 G N -0.795 108.081 108.800 0.127 0.000 2.459 98 G HA2 -0.229 3.732 3.960 0.000 0.000 0.217 98 G HA3 -0.229 3.732 3.960 0.000 0.000 0.217 98 G C -0.633 174.325 174.900 0.097 0.000 1.183 98 G CA 0.996 46.163 45.100 0.112 0.000 0.776 98 G HN 0.374 nan 8.290 nan 0.000 0.552 99 P HA -0.042 nan 4.420 nan 0.000 0.215 99 P C 2.106 179.487 177.300 0.135 0.000 1.153 99 P CA 0.736 63.910 63.100 0.124 0.000 0.853 99 P CB -0.110 31.703 31.700 0.188 0.000 0.788 100 L N -0.730 120.612 121.223 0.197 0.000 2.017 100 L HA -0.141 4.199 4.340 0.000 0.000 0.208 100 L C 2.492 179.422 176.870 0.100 0.000 1.073 100 L CA 1.587 56.574 54.840 0.244 0.000 0.745 100 L CB -1.329 40.877 42.059 0.245 0.000 0.894 100 L HN -0.037 nan 8.230 nan 0.000 0.432 101 V N -2.631 117.316 119.914 0.055 0.000 2.427 101 V HA -0.116 4.005 4.120 0.000 0.000 0.248 101 V C 2.520 178.593 176.094 -0.036 0.000 1.051 101 V CA 1.486 63.786 62.300 0.001 0.000 1.048 101 V CB -1.003 30.830 31.823 0.017 0.000 0.666 101 V HN 0.288 nan 8.190 nan 0.000 0.456 102 A N 0.384 123.185 122.820 -0.031 0.000 1.930 102 A HA -0.101 4.220 4.320 0.000 0.000 0.217 102 A C 2.525 180.020 177.584 -0.148 0.000 1.175 102 A CA 1.932 53.927 52.037 -0.069 0.000 0.627 102 A CB -0.526 18.446 19.000 -0.046 0.000 0.815 102 A HN 0.603 nan 8.150 nan 0.000 0.443 103 R N -2.430 117.933 120.500 -0.228 0.000 2.175 103 R HA 0.169 4.509 4.340 0.000 0.000 0.202 103 R C 0.541 176.399 176.300 -0.736 0.000 1.018 103 R CA 0.739 56.531 56.100 -0.514 0.000 1.029 103 R CB 0.060 29.937 30.300 -0.705 0.000 0.959 103 R HN 0.481 nan 8.270 nan 0.000 0.480 104 F N -1.043 118.772 119.950 -0.225 0.000 2.706 104 F HA 0.385 4.912 4.527 0.000 0.000 0.313 104 F C 1.230 176.813 175.800 -0.363 0.000 1.096 104 F CA 0.276 58.041 58.000 -0.392 0.000 1.219 104 F CB 1.582 40.029 39.000 -0.921 0.000 1.051 104 F HN 0.222 nan 8.300 nan 0.000 0.568 105 G N 1.256 109.988 108.800 -0.113 0.000 2.184 105 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 105 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 105 G C 0.029 174.885 174.900 -0.072 0.000 0.975 105 G CA 0.535 45.587 45.100 -0.080 0.000 0.642 105 G HN 0.530 nan 8.290 nan 0.000 0.536 106 Q N -1.872 117.859 119.800 -0.114 0.000 2.578 106 Q HA 0.639 4.979 4.340 0.000 0.000 0.284 106 Q C -0.472 175.519 176.000 -0.015 0.000 0.960 106 Q CA -0.508 55.264 55.803 -0.051 0.000 0.809 106 Q CB 1.519 30.247 28.738 -0.017 0.000 1.462 106 Q HN 1.668 nan 8.270 nan 0.000 0.392 107 G N 0.847 109.690 108.800 0.071 0.000 2.489 107 G HA2 0.515 4.476 3.960 0.000 0.000 0.291 107 G HA3 0.515 4.476 3.960 0.000 0.000 0.291 107 G C -2.182 172.794 174.900 0.127 0.000 1.487 107 G CA -0.364 44.819 45.100 0.139 0.000 0.795 107 G HN 0.896 nan 8.290 nan 0.000 0.513 108 Q N -1.250 118.646 119.800 0.160 0.000 2.426 108 Q HA 0.706 5.046 4.340 0.000 0.000 0.278 108 Q C -1.993 174.176 176.000 0.282 0.000 1.007 108 Q CA -1.093 54.824 55.803 0.190 0.000 0.850 108 Q CB 2.474 31.279 28.738 0.112 0.000 1.427 108 Q HN 0.682 nan 8.270 nan 0.000 0.391 109 V N 1.324 121.412 119.914 0.290 0.000 2.638 109 V HA 0.475 4.595 4.120 0.000 0.000 0.306 109 V C -0.254 175.847 176.094 0.012 0.000 1.052 109 V CA -0.696 61.704 62.300 0.166 0.000 0.885 109 V CB 1.841 33.679 31.823 0.026 0.000 0.999 109 V HN 0.898 nan 8.190 nan 0.000 0.424 110 S N 4.960 120.482 115.700 -0.296 0.000 2.572 110 S HA 0.465 4.936 4.470 0.000 0.000 0.279 110 S C -0.451 173.993 174.600 -0.260 0.000 1.341 110 S CA -0.212 57.596 58.200 -0.653 0.000 1.043 110 S CB 0.105 62.966 63.200 -0.565 0.000 0.887 110 S HN 0.548 nan 8.310 nan 0.000 0.516 111 L N 5.756 126.861 121.223 -0.197 0.000 2.337 111 L HA 0.407 4.747 4.340 0.000 0.000 0.269 111 L C -2.230 174.633 176.870 -0.011 0.000 1.018 111 L CA -1.882 52.907 54.840 -0.086 0.000 0.876 111 L CB 1.189 43.214 42.059 -0.057 0.000 1.236 111 L HN 0.518 nan 8.230 nan 0.000 0.436 112 P HA 0.133 nan 4.420 nan 0.000 0.274 112 P C 0.338 177.683 177.300 0.074 0.000 1.260 112 P CA -0.327 62.865 63.100 0.153 0.000 0.793 112 P CB 0.568 32.299 31.700 0.051 0.000 1.048 113 G N -0.659 108.199 108.800 0.097 0.000 2.380 113 G HA2 0.335 4.295 3.960 0.000 0.000 0.242 113 G HA3 0.335 4.295 3.960 0.000 0.000 0.242 113 G C 0.944 175.857 174.900 0.022 0.000 1.298 113 G CA 0.294 45.421 45.100 0.045 0.000 0.878 113 G HN 0.858 nan 8.290 nan 0.000 0.542 114 G N 0.159 108.964 108.800 0.009 0.000 2.217 114 G HA2 -0.282 3.679 3.960 0.000 0.000 0.246 114 G HA3 -0.282 3.679 3.960 0.000 0.000 0.246 114 G C 0.888 175.780 174.900 -0.013 0.000 0.990 114 G CA 0.526 45.625 45.100 -0.001 0.000 0.627 114 G HN 1.470 nan 8.290 nan 0.000 0.522 115 C N 2.096 121.385 119.300 -0.018 0.000 2.566 115 C HA 0.713 5.174 4.460 0.000 0.000 0.393 115 C C 1.819 176.793 174.990 -0.026 0.000 1.309 115 C CA 0.681 59.676 59.018 -0.037 0.000 1.801 115 C CB 0.043 27.753 27.740 -0.051 0.000 2.493 115 C HN 1.262 nan 8.230 nan 0.000 0.575 116 A N 6.905 129.710 122.820 -0.025 0.000 2.379 116 A HA 0.288 4.609 4.320 0.000 0.000 0.236 116 A C 0.772 178.355 177.584 -0.002 0.000 1.272 116 A CA -0.110 51.922 52.037 -0.008 0.000 0.886 116 A CB -0.335 18.665 19.000 0.001 0.000 0.962 116 A HN 0.819 nan 8.150 nan 0.000 0.504 117 I N 0.629 121.188 120.570 -0.018 0.000 2.741 117 I HA 0.134 4.305 4.170 0.000 0.000 0.288 117 I C 1.589 177.715 176.117 0.016 0.000 1.192 117 I CA 1.940 63.236 61.300 -0.006 0.000 1.426 117 I CB -0.646 37.323 38.000 -0.052 0.000 1.367 117 I HN 0.533 nan 8.210 nan 0.000 0.563 118 G N 5.163 113.986 108.800 0.039 0.000 2.179 118 G HA2 -0.297 3.664 3.960 0.000 0.000 0.260 118 G HA3 -0.297 3.664 3.960 0.000 0.000 0.260 118 G C 1.021 175.940 174.900 0.031 0.000 0.977 118 G CA 0.570 45.695 45.100 0.041 0.000 0.641 118 G HN 0.832 nan 8.290 nan 0.000 0.533 119 A N -0.111 122.724 122.820 0.024 0.000 2.072 119 A HA 0.463 4.783 4.320 0.000 0.000 0.216 119 A C 1.540 179.133 177.584 0.016 0.000 1.156 119 A CA 1.051 53.098 52.037 0.018 0.000 0.701 119 A CB -0.003 19.005 19.000 0.013 0.000 0.816 119 A HN 0.536 nan 8.150 nan 0.000 0.458 120 R N -0.220 120.291 120.500 0.018 0.000 2.582 120 R HA 0.277 4.618 4.340 0.000 0.000 0.271 120 R C -1.699 174.604 176.300 0.004 0.000 1.078 120 R CA -1.557 54.548 56.100 0.008 0.000 1.127 120 R CB 0.011 30.315 30.300 0.007 0.000 1.038 120 R HN 0.028 nan 8.270 nan 0.000 0.500 121 P HA -0.108 nan 4.420 nan 0.000 0.216 121 P C -0.254 177.034 177.300 -0.019 0.000 1.150 121 P CA 1.085 64.177 63.100 -0.013 0.000 0.837 121 P CB 0.387 32.072 31.700 -0.025 0.000 0.786 122 V N 0.589 120.480 119.914 -0.039 0.000 2.385 122 V HA 0.151 4.271 4.120 0.000 0.000 0.277 122 V C -0.442 175.637 176.094 -0.024 0.000 1.012 122 V CA -1.033 61.231 62.300 -0.061 0.000 0.832 122 V CB 1.265 32.977 31.823 -0.186 0.000 1.028 122 V HN 0.031 nan 8.190 nan 0.000 0.436 123 D N 4.043 124.468 120.400 0.041 0.000 2.339 123 D HA 0.192 4.832 4.640 0.000 0.000 0.256 123 D C 1.036 177.404 176.300 0.114 0.000 1.214 123 D CA -0.172 53.874 54.000 0.077 0.000 0.877 123 D CB 1.645 42.508 40.800 0.105 0.000 1.111 123 D HN 0.427 nan 8.370 nan 0.000 0.478 124 L N 3.911 125.169 121.223 0.058 0.000 2.275 124 L HA -0.149 4.191 4.340 0.000 0.000 0.215 124 L C 2.211 179.132 176.870 0.084 0.000 1.119 124 L CA 0.545 55.431 54.840 0.076 0.000 0.790 124 L CB -0.346 41.698 42.059 -0.025 0.000 0.919 124 L HN 0.541 nan 8.230 nan 0.000 0.443 125 H N -0.081 119.057 119.070 0.114 0.000 2.326 125 H HA -0.072 4.484 4.556 0.001 0.000 0.301 125 H C 2.420 177.806 175.328 0.096 0.000 1.081 125 H CA 1.619 57.726 56.048 0.099 0.000 1.334 125 H CB 0.127 29.925 29.762 0.060 0.000 1.385 125 H HN 0.339 nan 8.280 nan 0.000 0.504 126 I N 0.101 120.813 120.570 0.237 0.000 2.202 126 I HA -0.260 3.910 4.170 0.000 0.000 0.242 126 I C 2.506 178.719 176.117 0.160 0.000 1.091 126 I CA 0.942 62.341 61.300 0.165 0.000 1.368 126 I CB -0.362 37.724 38.000 0.144 0.000 1.058 126 I HN 0.034 nan 8.210 nan 0.000 0.410 127 F N 2.009 121.986 119.950 0.045 0.000 2.095 127 F HA -0.176 4.351 4.527 0.000 0.000 0.298 127 F C 2.313 178.130 175.800 0.028 0.000 1.104 127 F CA 1.814 59.830 58.000 0.027 0.000 1.232 127 F CB -0.915 38.093 39.000 0.013 0.000 0.987 127 F HN -0.005 nan 8.300 nan 0.000 0.475 128 G N 0.684 109.493 108.800 0.016 0.000 2.446 128 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 128 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 128 G C 1.788 176.621 174.900 -0.112 0.000 1.168 128 G CA 1.158 46.200 45.100 -0.098 0.000 0.771 128 G HN 0.450 nan 8.290 nan 0.000 0.551 129 L N -0.059 121.150 121.223 -0.023 0.000 2.093 129 L HA -0.017 4.323 4.340 0.000 0.000 0.208 129 L C 2.853 179.688 176.870 -0.059 0.000 1.085 129 L CA 1.035 55.865 54.840 -0.016 0.000 0.755 129 L CB -0.366 41.715 42.059 0.037 0.000 0.904 129 L HN 0.286 nan 8.230 nan 0.000 0.435 130 E N -0.064 120.086 120.200 -0.083 0.000 2.077 130 E HA -0.191 4.159 4.350 0.000 0.000 0.193 130 E C 2.130 178.631 176.600 -0.164 0.000 0.989 130 E CA 0.805 57.147 56.400 -0.097 0.000 0.800 130 E CB 0.127 29.784 29.700 -0.071 0.000 0.746 130 E HN 0.271 nan 8.360 nan 0.000 0.452 131 K N 0.456 120.675 120.400 -0.302 0.000 2.147 131 K HA -0.096 4.224 4.320 0.000 0.000 0.205 131 K C 1.925 178.430 176.600 -0.158 0.000 1.049 131 K CA 0.754 56.861 56.287 -0.299 0.000 0.936 131 K CB -0.116 32.102 32.500 -0.470 0.000 0.722 131 K HN 0.238 nan 8.250 nan 0.000 0.446 132 L N -0.252 120.897 121.223 -0.123 0.000 2.599 132 L HA 0.036 4.376 4.340 0.000 0.000 0.230 132 L C 1.163 177.999 176.870 -0.057 0.000 1.141 132 L CA 0.512 55.308 54.840 -0.074 0.000 0.877 132 L CB -0.136 41.890 42.059 -0.055 0.000 1.009 132 L HN 0.395 nan 8.230 nan 0.000 0.447 133 G N -0.583 108.181 108.800 -0.061 0.000 2.184 133 G HA2 -0.206 3.755 3.960 0.000 0.000 0.206 133 G HA3 -0.206 3.755 3.960 0.000 0.000 0.206 133 G C 0.341 175.222 174.900 -0.031 0.000 0.995 133 G CA -0.146 44.929 45.100 -0.042 0.000 0.651 133 G HN 0.438 nan 8.290 nan 0.000 0.511 134 A N 0.089 122.892 122.820 -0.029 0.000 2.322 134 A HA 0.674 4.995 4.320 0.000 0.000 0.269 134 A C 0.306 177.886 177.584 -0.006 0.000 1.094 134 A CA 0.409 52.439 52.037 -0.013 0.000 0.807 134 A CB 0.628 19.626 19.000 -0.003 0.000 1.047 134 A HN 0.530 nan 8.150 nan 0.000 0.487 135 E N 1.636 121.838 120.200 0.003 0.000 2.156 135 E HA 0.442 4.792 4.350 0.000 0.000 0.279 135 E C -1.148 175.464 176.600 0.021 0.000 0.965 135 E CA -0.528 55.879 56.400 0.010 0.000 0.789 135 E CB 0.573 30.279 29.700 0.009 0.000 1.098 135 E HN 0.482 nan 8.360 nan 0.000 0.397 136 I N 4.365 124.952 120.570 0.028 0.000 2.404 136 I HA 0.328 4.499 4.170 0.000 0.000 0.293 136 I C -0.180 175.962 176.117 0.041 0.000 0.992 136 I CA -0.664 60.660 61.300 0.040 0.000 1.149 136 I CB 1.376 39.407 38.000 0.051 0.000 1.315 136 I HN 0.488 nan 8.210 nan 0.000 0.446 137 K N 5.864 126.291 120.400 0.045 0.000 2.316 137 K HA 0.641 4.962 4.320 0.000 0.000 0.251 137 K C -1.369 175.265 176.600 0.057 0.000 0.934 137 K CA -0.916 55.398 56.287 0.044 0.000 0.802 137 K CB 2.535 35.056 32.500 0.036 0.000 1.171 137 K HN 0.181 nan 8.250 nan 0.000 0.426 138 L N 3.411 124.666 121.223 0.054 0.000 2.301 138 L HA 0.327 4.668 4.340 0.000 0.000 0.278 138 L C -0.561 176.345 176.870 0.060 0.000 1.022 138 L CA -0.076 54.801 54.840 0.061 0.000 0.854 138 L CB 0.599 42.687 42.059 0.049 0.000 1.226 138 L HN 0.719 nan 8.230 nan 0.000 0.429 139 E N 1.487 121.736 120.200 0.081 0.000 2.392 139 E HA 0.437 4.788 4.350 0.000 0.000 0.279 139 E C -1.023 175.645 176.600 0.113 0.000 0.964 139 E CA -1.033 55.411 56.400 0.073 0.000 0.777 139 E CB 1.344 31.074 29.700 0.049 0.000 1.249 139 E HN 0.468 nan 8.360 nan 0.000 0.449 140 E N 0.715 120.969 120.200 0.091 0.000 2.199 140 E HA -0.310 4.040 4.350 0.000 0.000 0.208 140 E C 0.675 177.397 176.600 0.202 0.000 1.310 140 E CA 0.683 57.154 56.400 0.117 0.000 0.709 140 E CB -2.517 27.244 29.700 0.101 0.000 1.127 140 E HN 1.447 nan 8.360 nan 0.000 0.354 141 G N -0.716 108.153 108.800 0.116 0.000 2.166 141 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 141 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 141 G C -0.227 174.668 174.900 -0.007 0.000 0.986 141 G CA 0.950 46.075 45.100 0.041 0.000 0.683 141 G HN 0.543 nan 8.290 nan 0.000 0.527 142 Y N -2.167 118.148 120.300 0.024 0.000 2.576 142 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 142 Y C 0.075 175.987 175.900 0.020 0.000 1.018 142 Y CA -0.860 57.256 58.100 0.028 0.000 1.050 142 Y CB 2.326 40.805 38.460 0.032 0.000 1.280 142 Y HN 0.284 nan 8.280 nan 0.000 0.474 143 V N 3.510 123.547 119.914 0.204 0.000 2.384 143 V HA 0.539 4.659 4.120 0.000 0.000 0.287 143 V C -1.241 174.939 176.094 0.143 0.000 1.020 143 V CA -0.616 61.756 62.300 0.121 0.000 0.850 143 V CB 0.845 32.702 31.823 0.057 0.000 0.987 143 V HN 0.725 nan 8.190 nan 0.000 0.436 144 K N 5.455 125.918 120.400 0.105 0.000 2.259 144 K HA 0.882 5.202 4.320 0.000 0.000 0.252 144 K C -0.785 175.851 176.600 0.060 0.000 0.936 144 K CA -0.514 55.821 56.287 0.080 0.000 0.810 144 K CB 2.318 34.846 32.500 0.047 0.000 1.143 144 K HN 0.794 nan 8.250 nan 0.000 0.427 145 A N 1.186 124.040 122.820 0.056 0.000 2.401 145 A HA 0.775 5.096 4.320 0.000 0.000 0.310 145 A C -0.973 176.629 177.584 0.030 0.000 1.075 145 A CA -0.667 51.396 52.037 0.043 0.000 0.746 145 A CB 1.464 20.493 19.000 0.049 0.000 1.277 145 A HN 0.711 nan 8.150 nan 0.000 0.425 146 S N -0.232 115.479 115.700 0.018 0.000 2.547 146 S HA 0.743 5.213 4.470 0.000 0.000 0.270 146 S C -1.487 173.112 174.600 -0.001 0.000 1.150 146 S CA -0.521 57.683 58.200 0.007 0.000 0.850 146 S CB 1.263 64.470 63.200 0.011 0.000 1.118 146 S HN 2.121 nan 8.310 nan 0.000 0.461 147 V N 1.853 121.761 119.914 -0.010 0.000 2.891 147 V HA 0.530 4.651 4.120 0.000 0.000 0.304 147 V C -1.123 174.962 176.094 -0.015 0.000 1.171 147 V CA -0.739 61.552 62.300 -0.014 0.000 0.943 147 V CB 1.827 33.637 31.823 -0.022 0.000 1.037 147 V HN 1.115 nan 8.190 nan 0.000 0.427 148 N N 4.899 123.592 118.700 -0.012 0.000 2.402 148 N HA 0.524 5.265 4.740 0.000 0.000 0.252 148 N C 0.449 175.950 175.510 -0.016 0.000 1.118 148 N CA 0.891 53.934 53.050 -0.010 0.000 0.945 148 N CB 0.688 39.171 38.487 -0.007 0.000 1.147 148 N HN 1.379 nan 8.380 nan 0.000 0.495 149 G N 3.009 111.798 108.800 -0.019 0.000 2.488 149 G HA2 -0.255 3.705 3.960 0.000 0.000 0.237 149 G HA3 -0.255 3.705 3.960 0.000 0.000 0.237 149 G C -0.613 174.266 174.900 -0.036 0.000 1.209 149 G CA -0.622 44.463 45.100 -0.024 0.000 0.929 149 G HN 0.632 nan 8.290 nan 0.000 0.578 150 R N -0.565 119.912 120.500 -0.038 0.000 2.643 150 R HA 0.674 5.014 4.340 0.000 0.000 0.272 150 R C 0.614 176.889 176.300 -0.042 0.000 0.995 150 R CA -0.821 55.251 56.100 -0.047 0.000 1.032 150 R CB 0.892 31.162 30.300 -0.050 0.000 1.126 150 R HN 0.471 nan 8.270 nan 0.000 0.505 151 L N 1.320 122.516 121.223 -0.045 0.000 2.472 151 L HA 0.230 4.570 4.340 0.000 0.000 0.260 151 L C 0.422 177.268 176.870 -0.040 0.000 1.209 151 L CA 0.233 55.049 54.840 -0.040 0.000 0.817 151 L CB 0.225 42.260 42.059 -0.041 0.000 1.106 151 L HN 0.414 nan 8.230 nan 0.000 0.479 152 K N 0.417 120.794 120.400 -0.038 0.000 2.397 152 K HA 0.421 4.741 4.320 0.000 0.000 0.253 152 K C -0.260 176.318 176.600 -0.037 0.000 0.932 152 K CA -0.643 55.623 56.287 -0.035 0.000 0.795 152 K CB 1.789 34.270 32.500 -0.031 0.000 1.159 152 K HN 0.691 nan 8.250 nan 0.000 0.424 153 G N 1.666 110.445 108.800 -0.035 0.000 2.484 153 G HA2 0.399 4.359 3.960 0.000 0.000 0.235 153 G HA3 0.399 4.359 3.960 0.000 0.000 0.235 153 G C -0.725 174.159 174.900 -0.027 0.000 1.282 153 G CA -0.038 45.042 45.100 -0.034 0.000 0.857 153 G HN 0.699 nan 8.290 nan 0.000 0.571 154 A N 1.277 124.085 122.820 -0.021 0.000 2.594 154 A HA 0.670 4.990 4.320 0.000 0.000 0.291 154 A C -0.950 176.668 177.584 0.055 0.000 1.105 154 A CA -0.741 51.299 52.037 0.004 0.000 0.694 154 A CB 1.086 20.070 19.000 -0.026 0.000 1.291 154 A HN 0.927 nan 8.150 nan 0.000 0.410 155 H N 0.675 119.731 119.070 -0.022 0.000 2.690 155 H HA 0.596 5.152 4.556 0.000 0.000 0.289 155 H C -1.010 174.323 175.328 0.008 0.000 1.089 155 H CA -0.394 55.652 56.048 -0.003 0.000 1.299 155 H CB 0.200 29.965 29.762 0.005 0.000 1.405 155 H HN 0.454 nan 8.280 nan 0.000 0.463 156 I N 6.399 127.098 120.570 0.216 0.000 2.355 156 I HA 0.149 4.319 4.170 0.000 0.000 0.288 156 I C -0.580 175.648 176.117 0.184 0.000 0.999 156 I CA -0.876 60.509 61.300 0.142 0.000 1.163 156 I CB 1.744 39.787 38.000 0.072 0.000 1.316 156 I HN 0.313 nan 8.210 nan 0.000 0.454 157 V N 6.924 126.958 119.914 0.200 0.000 2.350 157 V HA 0.332 4.452 4.120 0.000 0.000 0.276 157 V C 0.398 176.579 176.094 0.145 0.000 1.028 157 V CA -0.607 61.765 62.300 0.121 0.000 0.860 157 V CB 1.325 33.161 31.823 0.021 0.000 0.990 157 V HN 0.598 nan 8.190 nan 0.000 0.453 158 M N 4.457 124.112 119.600 0.092 0.000 2.143 158 M HA 0.199 4.679 4.480 0.000 0.000 0.348 158 M C 1.008 177.279 176.300 -0.048 0.000 1.375 158 M CA -0.315 55.007 55.300 0.035 0.000 1.124 158 M CB 0.619 33.243 32.600 0.039 0.000 1.669 158 M HN 0.801 nan 8.290 nan 0.000 0.469 159 D N 2.112 122.431 120.400 -0.135 0.000 2.371 159 D HA -0.033 4.607 4.640 0.000 0.000 0.221 159 D C -0.182 176.065 176.300 -0.088 0.000 0.986 159 D CA 0.964 54.887 54.000 -0.129 0.000 0.899 159 D CB 0.373 41.059 40.800 -0.191 0.000 0.902 159 D HN 0.497 nan 8.370 nan 0.000 0.530 160 K N -0.470 119.886 120.400 -0.072 0.000 2.532 160 K HA 0.412 4.733 4.320 0.000 0.000 0.265 160 K C -1.337 175.241 176.600 -0.037 0.000 0.948 160 K CA -1.011 55.243 56.287 -0.055 0.000 0.842 160 K CB 3.187 35.651 32.500 -0.059 0.000 1.392 160 K HN -0.239 nan 8.250 nan 0.000 0.436 161 V N 1.757 121.653 119.914 -0.030 0.000 2.508 161 V HA 0.173 4.294 4.120 0.000 0.000 0.281 161 V C -0.005 176.081 176.094 -0.014 0.000 1.041 161 V CA 0.063 62.355 62.300 -0.014 0.000 1.016 161 V CB 1.026 32.844 31.823 -0.010 0.000 0.984 161 V HN 0.732 nan 8.190 nan 0.000 0.478 162 S N 3.987 119.684 115.700 -0.004 0.000 2.733 162 S HA 0.363 4.833 4.470 0.000 0.000 0.294 162 S C 0.456 175.076 174.600 0.034 0.000 1.149 162 S CA -0.595 57.605 58.200 0.000 0.000 1.034 162 S CB 1.771 64.945 63.200 -0.043 0.000 1.015 162 S HN 0.345 nan 8.310 nan 0.000 0.486 163 V N 5.408 125.366 119.914 0.075 0.000 2.343 163 V HA -0.033 4.088 4.120 0.000 0.000 0.247 163 V C 2.669 178.900 176.094 0.227 0.000 1.051 163 V CA 2.619 64.995 62.300 0.126 0.000 1.036 163 V CB -1.175 30.737 31.823 0.149 0.000 0.654 163 V HN 0.946 nan 8.190 nan 0.000 0.451 164 G N -0.294 108.658 108.800 0.254 0.000 2.459 164 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 164 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 164 G C 1.728 176.816 174.900 0.313 0.000 1.183 164 G CA 1.113 46.470 45.100 0.428 0.000 0.776 164 G HN 0.625 nan 8.290 nan 0.000 0.552 165 A N -0.285 122.410 122.820 -0.208 0.000 2.014 165 A HA 0.093 4.413 4.320 0.000 0.000 0.218 165 A C 2.483 180.059 177.584 -0.012 0.000 1.163 165 A CA 2.214 54.046 52.037 -0.341 0.000 0.652 165 A CB -0.653 18.118 19.000 -0.382 0.000 0.808 165 A HN 0.300 nan 8.150 nan 0.000 0.449 166 T N -0.404 114.170 114.554 0.034 0.000 2.821 166 T HA -0.103 4.247 4.350 0.000 0.000 0.267 166 T C 1.873 176.597 174.700 0.040 0.000 1.046 166 T CA 1.538 63.662 62.100 0.040 0.000 1.139 166 T CB -0.296 68.593 68.868 0.035 0.000 0.871 166 T HN 0.160 nan 8.240 nan 0.000 0.454 167 V N 1.371 121.324 119.914 0.066 0.000 2.295 167 V HA -0.189 3.932 4.120 0.000 0.000 0.246 167 V C 2.793 178.886 176.094 -0.002 0.000 1.049 167 V CA 1.994 64.255 62.300 -0.065 0.000 1.024 167 V CB -1.080 30.537 31.823 -0.343 0.000 0.648 167 V HN 0.500 nan 8.190 nan 0.000 0.447 168 T N 0.397 115.068 114.554 0.195 0.000 2.652 168 T HA -0.185 4.165 4.350 0.000 0.000 0.267 168 T C 1.778 176.551 174.700 0.123 0.000 1.039 168 T CA 2.115 64.363 62.100 0.246 0.000 1.153 168 T CB -0.301 68.837 68.868 0.451 0.000 0.863 168 T HN 0.351 nan 8.240 nan 0.000 0.428 169 I N 0.585 121.209 120.570 0.090 0.000 2.202 169 I HA -0.151 4.019 4.170 0.000 0.000 0.242 169 I C 2.596 178.725 176.117 0.020 0.000 1.091 169 I CA 1.264 62.593 61.300 0.047 0.000 1.368 169 I CB -0.410 37.614 38.000 0.040 0.000 1.058 169 I HN 0.259 nan 8.210 nan 0.000 0.410 170 M N 0.514 120.120 119.600 0.010 0.000 2.086 170 M HA -0.218 4.263 4.480 0.000 0.000 0.261 170 M C 2.447 178.734 176.300 -0.022 0.000 1.067 170 M CA 1.959 57.252 55.300 -0.012 0.000 1.116 170 M CB -0.025 32.561 32.600 -0.023 0.000 1.348 170 M HN 0.113 nan 8.290 nan 0.000 0.407 171 S N 0.818 116.507 115.700 -0.018 0.000 2.356 171 S HA -0.076 4.394 4.470 0.000 0.000 0.223 171 S C 2.044 176.639 174.600 -0.008 0.000 1.032 171 S CA 1.359 59.549 58.200 -0.017 0.000 1.005 171 S CB -0.603 62.593 63.200 -0.008 0.000 0.867 171 S HN 0.698 nan 8.310 nan 0.000 0.449 172 A N 1.462 124.288 122.820 0.010 0.000 1.930 172 A HA 0.180 4.500 4.320 0.000 0.000 0.217 172 A C 2.291 179.862 177.584 -0.022 0.000 1.175 172 A CA 1.534 53.572 52.037 0.002 0.000 0.627 172 A CB -0.943 18.069 19.000 0.020 0.000 0.815 172 A HN 0.512 nan 8.150 nan 0.000 0.443 173 A N -0.050 122.757 122.820 -0.022 0.000 2.125 173 A HA -0.053 4.267 4.320 0.000 0.000 0.219 173 A C 2.273 179.830 177.584 -0.044 0.000 1.156 173 A CA 2.128 54.146 52.037 -0.032 0.000 0.671 173 A CB -1.301 17.682 19.000 -0.028 0.000 0.794 173 A HN 0.775 nan 8.150 nan 0.000 0.459 174 T N -2.231 112.294 114.554 -0.049 0.000 2.929 174 T HA 0.012 4.362 4.350 0.000 0.000 0.271 174 T C 1.216 175.875 174.700 -0.068 0.000 1.085 174 T CA 1.374 63.436 62.100 -0.063 0.000 1.125 174 T CB -0.305 68.517 68.868 -0.077 0.000 0.874 174 T HN 0.340 nan 8.240 nan 0.000 0.494 175 L N 0.259 121.442 121.223 -0.067 0.000 2.959 175 L HA 0.556 4.896 4.340 0.000 0.000 0.259 175 L C 1.202 178.031 176.870 -0.068 0.000 1.185 175 L CA -0.593 54.201 54.840 -0.077 0.000 0.998 175 L CB -0.091 41.909 42.059 -0.098 0.000 1.337 175 L HN 0.260 nan 8.230 nan 0.000 0.555 176 A N 0.534 123.319 122.820 -0.057 0.000 2.287 176 A HA 0.255 4.575 4.320 0.000 0.000 0.273 176 A C 0.094 177.650 177.584 -0.048 0.000 1.091 176 A CA -0.210 51.797 52.037 -0.050 0.000 0.817 176 A CB 0.429 19.403 19.000 -0.044 0.000 1.069 176 A HN 0.285 nan 8.150 nan 0.000 0.492 177 E N 0.236 120.410 120.200 -0.043 0.000 2.194 177 E HA 0.467 4.817 4.350 0.000 0.000 0.284 177 E C 0.552 177.130 176.600 -0.036 0.000 1.035 177 E CA 0.728 57.105 56.400 -0.039 0.000 0.836 177 E CB 0.161 29.840 29.700 -0.035 0.000 1.070 177 E HN 1.525 nan 8.360 nan 0.000 0.401 178 G N 2.879 111.657 108.800 -0.037 0.000 2.582 178 G HA2 -0.179 3.781 3.960 0.000 0.000 0.222 178 G HA3 -0.179 3.781 3.960 0.000 0.000 0.222 178 G C -0.566 174.310 174.900 -0.041 0.000 1.311 178 G CA -0.440 44.639 45.100 -0.036 0.000 0.915 178 G HN 0.564 nan 8.290 nan 0.000 0.528 179 T N 1.058 115.586 114.554 -0.044 0.000 2.829 179 T HA 0.689 5.040 4.350 0.000 0.000 0.282 179 T C 0.059 174.725 174.700 -0.055 0.000 0.990 179 T CA 0.241 62.310 62.100 -0.052 0.000 1.028 179 T CB 1.568 70.399 68.868 -0.061 0.000 0.951 179 T HN 0.749 nan 8.240 nan 0.000 0.460 180 T N 3.334 117.856 114.554 -0.054 0.000 2.829 180 T HA 0.623 4.973 4.350 0.000 0.000 0.280 180 T C -0.313 174.353 174.700 -0.057 0.000 0.999 180 T CA -0.506 61.568 62.100 -0.044 0.000 0.983 180 T CB 0.618 69.469 68.868 -0.030 0.000 0.968 180 T HN 0.415 nan 8.240 nan 0.000 0.446 181 I N 3.653 124.188 120.570 -0.059 0.000 2.439 181 I HA 0.435 4.605 4.170 0.000 0.000 0.285 181 I C -0.527 175.630 176.117 0.066 0.000 1.021 181 I CA -0.725 60.534 61.300 -0.068 0.000 1.091 181 I CB 1.583 39.402 38.000 -0.302 0.000 1.242 181 I HN 0.458 nan 8.210 nan 0.000 0.439 182 I N 6.154 126.758 120.570 0.056 0.000 2.304 182 I HA 0.266 4.436 4.170 0.000 0.000 0.291 182 I C 0.110 176.285 176.117 0.095 0.000 1.018 182 I CA -0.507 60.844 61.300 0.084 0.000 1.260 182 I CB 0.767 38.797 38.000 0.050 0.000 1.390 182 I HN 0.472 nan 8.210 nan 0.000 0.475 183 E N 5.865 126.139 120.200 0.123 0.000 2.214 183 E HA 0.281 4.631 4.350 0.000 0.000 0.274 183 E C -0.182 176.454 176.600 0.059 0.000 0.977 183 E CA -0.554 55.903 56.400 0.096 0.000 0.827 183 E CB 1.122 30.882 29.700 0.100 0.000 1.130 183 E HN 0.476 nan 8.360 nan 0.000 0.394 184 N N -0.483 118.241 118.700 0.040 0.000 2.754 184 N HA -0.180 4.560 4.740 0.000 0.000 0.248 184 N C -0.584 174.942 175.510 0.026 0.000 1.093 184 N CA 0.971 54.035 53.050 0.023 0.000 0.699 184 N CB -1.574 36.919 38.487 0.010 0.000 1.016 184 N HN 0.594 nan 8.380 nan 0.000 0.552 185 A N -0.251 122.589 122.820 0.033 0.000 2.407 185 A HA 0.651 4.971 4.320 0.000 0.000 0.248 185 A C 0.970 178.572 177.584 0.029 0.000 1.082 185 A CA 0.266 52.321 52.037 0.031 0.000 0.785 185 A CB 0.449 19.468 19.000 0.030 0.000 1.020 185 A HN 0.584 nan 8.150 nan 0.000 0.489 186 A N 1.681 124.519 122.820 0.030 0.000 2.477 186 A HA 0.385 4.705 4.320 0.000 0.000 0.246 186 A C 0.969 178.579 177.584 0.043 0.000 1.078 186 A CA -0.114 51.945 52.037 0.036 0.000 0.770 186 A CB -0.023 19.001 19.000 0.039 0.000 1.011 186 A HN 0.849 nan 8.150 nan 0.000 0.494 187 R N 0.904 121.446 120.500 0.069 0.000 2.362 187 R HA 0.090 4.431 4.340 0.000 0.000 0.227 187 R C -0.460 175.908 176.300 0.112 0.000 0.905 187 R CA -0.194 55.966 56.100 0.101 0.000 1.067 187 R CB 0.189 30.568 30.300 0.131 0.000 1.078 187 R HN 0.789 nan 8.270 nan 0.000 0.516 188 E N 1.467 121.677 120.200 0.017 0.000 2.508 188 E HA -0.084 4.266 4.350 0.000 0.000 0.266 188 E C -1.709 174.749 176.600 -0.235 0.000 1.010 188 E CA -0.756 55.521 56.400 -0.205 0.000 0.955 188 E CB 0.417 30.050 29.700 -0.111 0.000 0.946 188 E HN -0.104 nan 8.360 nan 0.000 0.454 189 P HA -0.154 nan 4.420 nan 0.000 0.219 189 P C 0.231 177.467 177.300 -0.106 0.000 1.146 189 P CA 1.127 64.103 63.100 -0.206 0.000 0.808 189 P CB 0.294 31.858 31.700 -0.226 0.000 0.779 190 E N -1.220 118.916 120.200 -0.106 0.000 2.208 190 E HA -0.090 4.260 4.350 0.000 0.000 0.193 190 E C 1.834 178.395 176.600 -0.064 0.000 0.988 190 E CA 0.671 57.033 56.400 -0.064 0.000 0.828 190 E CB -0.681 28.992 29.700 -0.046 0.000 0.763 190 E HN 0.195 nan 8.360 nan 0.000 0.478 191 I N 0.090 120.626 120.570 -0.058 0.000 2.286 191 I HA -0.163 4.007 4.170 0.000 0.000 0.245 191 I C 2.058 178.151 176.117 -0.039 0.000 1.104 191 I CA 0.815 62.086 61.300 -0.049 0.000 1.397 191 I CB -0.854 37.133 38.000 -0.023 0.000 1.072 191 I HN 0.017 nan 8.210 nan 0.000 0.417 192 V N 1.012 120.910 119.914 -0.026 0.000 2.343 192 V HA -0.287 3.833 4.120 0.000 0.000 0.247 192 V C 2.277 178.377 176.094 0.010 0.000 1.051 192 V CA 2.124 64.421 62.300 -0.005 0.000 1.036 192 V CB -0.641 31.185 31.823 0.005 0.000 0.654 192 V HN 0.309 nan 8.190 nan 0.000 0.451 193 D N -0.322 120.087 120.400 0.016 0.000 2.117 193 D HA -0.135 4.505 4.640 0.000 0.000 0.198 193 D C 2.256 178.546 176.300 -0.018 0.000 0.982 193 D CA 1.670 55.713 54.000 0.072 0.000 0.828 193 D CB -0.094 40.754 40.800 0.081 0.000 0.967 193 D HN 0.387 nan 8.370 nan 0.000 0.464 194 T N -0.405 114.112 114.554 -0.063 0.000 2.777 194 T HA -0.085 4.266 4.350 0.000 0.000 0.266 194 T C 1.912 176.576 174.700 -0.060 0.000 1.040 194 T CA 1.355 63.403 62.100 -0.087 0.000 1.141 194 T CB -0.396 68.390 68.868 -0.137 0.000 0.868 194 T HN 0.213 nan 8.240 nan 0.000 0.444 195 A N 2.451 125.234 122.820 -0.060 0.000 1.902 195 A HA -0.149 4.171 4.320 0.000 0.000 0.217 195 A C 2.231 179.765 177.584 -0.084 0.000 1.181 195 A CA 1.501 53.501 52.037 -0.062 0.000 0.623 195 A CB -0.613 18.364 19.000 -0.039 0.000 0.818 195 A HN 0.374 nan 8.150 nan 0.000 0.443 196 N N -1.044 117.618 118.700 -0.063 0.000 2.244 196 N HA -0.110 4.630 4.740 0.000 0.000 0.183 196 N C 1.339 176.699 175.510 -0.250 0.000 1.016 196 N CA 1.335 54.359 53.050 -0.044 0.000 0.866 196 N CB -0.562 38.009 38.487 0.139 0.000 0.980 196 N HN 0.566 nan 8.380 nan 0.000 0.430 197 F N 1.644 121.156 119.950 -0.730 0.000 2.113 197 F HA 0.006 4.533 4.527 0.000 0.000 0.297 197 F C 1.961 177.509 175.800 -0.420 0.000 1.103 197 F CA 0.945 58.337 58.000 -1.012 0.000 1.248 197 F CB -0.521 37.929 39.000 -0.915 0.000 0.999 197 F HN -0.097 nan 8.300 nan 0.000 0.475 198 L N -0.386 120.565 121.223 -0.453 0.000 2.042 198 L HA -0.238 4.102 4.340 0.000 0.000 0.210 198 L C 2.434 179.098 176.870 -0.345 0.000 1.076 198 L CA 1.179 55.753 54.840 -0.443 0.000 0.749 198 L CB -0.936 41.000 42.059 -0.206 0.000 0.893 198 L HN 0.037 nan 8.230 nan 0.000 0.432 199 V N 0.048 119.823 119.914 -0.232 0.000 2.407 199 V HA -0.297 3.824 4.120 0.000 0.000 0.248 199 V C 2.707 178.708 176.094 -0.155 0.000 1.055 199 V CA 1.756 63.966 62.300 -0.150 0.000 1.049 199 V CB -0.834 30.939 31.823 -0.083 0.000 0.662 199 V HN 0.502 nan 8.190 nan 0.000 0.455 200 A N -0.408 122.299 122.820 -0.188 0.000 2.019 200 A HA -0.090 4.230 4.320 0.000 0.000 0.219 200 A C 2.051 179.524 177.584 -0.184 0.000 1.164 200 A CA 1.412 53.378 52.037 -0.119 0.000 0.644 200 A CB -0.432 18.565 19.000 -0.005 0.000 0.805 200 A HN 0.560 nan 8.150 nan 0.000 0.449 201 L N -1.876 119.149 121.223 -0.330 0.000 2.558 201 L HA 0.228 4.568 4.340 0.000 0.000 0.225 201 L C 1.610 178.371 176.870 -0.181 0.000 1.128 201 L CA 0.596 55.263 54.840 -0.289 0.000 0.868 201 L CB -0.080 41.721 42.059 -0.431 0.000 1.006 201 L HN 0.562 nan 8.230 nan 0.000 0.454 202 G N -0.402 108.305 108.800 -0.155 0.000 2.192 202 G HA2 -0.152 3.809 3.960 0.000 0.000 0.193 202 G HA3 -0.152 3.809 3.960 0.000 0.000 0.193 202 G C 0.330 175.166 174.900 -0.105 0.000 0.999 202 G CA -0.187 44.848 45.100 -0.108 0.000 0.659 202 G HN 0.403 nan 8.290 nan 0.000 0.503 203 A N 0.054 122.795 122.820 -0.132 0.000 2.346 203 A HA 0.695 5.015 4.320 0.000 0.000 0.252 203 A C 0.407 177.939 177.584 -0.086 0.000 1.089 203 A CA 0.287 52.257 52.037 -0.112 0.000 0.797 203 A CB 0.405 19.325 19.000 -0.132 0.000 1.047 203 A HN 0.358 nan 8.150 nan 0.000 0.494 204 K N 1.063 121.420 120.400 -0.071 0.000 2.464 204 K HA 0.589 4.909 4.320 0.000 0.000 0.252 204 K C -1.459 175.109 176.600 -0.053 0.000 1.000 204 K CA 0.319 56.572 56.287 -0.057 0.000 0.951 204 K CB 1.037 33.508 32.500 -0.049 0.000 1.183 204 K HN 0.579 nan 8.250 nan 0.000 0.445 205 I N 1.478 122.018 120.570 -0.050 0.000 2.686 205 I HA 0.320 4.490 4.170 0.000 0.000 0.295 205 I C -0.404 175.694 176.117 -0.033 0.000 1.114 205 I CA -0.698 60.576 61.300 -0.043 0.000 1.038 205 I CB 2.370 40.340 38.000 -0.049 0.000 1.238 205 I HN 0.564 nan 8.210 nan 0.000 0.420 206 S N 2.104 117.788 115.700 -0.027 0.000 2.618 206 S HA 0.831 5.301 4.470 0.000 0.000 0.277 206 S C 0.265 174.857 174.600 -0.014 0.000 1.138 206 S CA -0.060 58.129 58.200 -0.019 0.000 0.844 206 S CB 1.992 65.180 63.200 -0.020 0.000 1.127 206 S HN 1.356 nan 8.310 nan 0.000 0.474 207 G N 0.672 109.467 108.800 -0.007 0.000 2.199 207 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 207 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 207 G C 0.135 175.037 174.900 0.004 0.000 0.982 207 G CA 0.168 45.267 45.100 -0.001 0.000 0.632 207 G HN 1.270 nan 8.290 nan 0.000 0.529 208 Q N 0.333 120.134 119.800 0.001 0.000 2.286 208 Q HA 0.379 4.720 4.340 0.000 0.000 0.290 208 Q C 1.180 177.190 176.000 0.016 0.000 1.049 208 Q CA 1.130 56.936 55.803 0.004 0.000 0.923 208 Q CB 0.877 29.613 28.738 -0.003 0.000 1.183 208 Q HN 1.837 nan 8.270 nan 0.000 0.383 209 G N 2.243 111.059 108.800 0.026 0.000 2.232 209 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 209 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 209 G C 0.259 175.188 174.900 0.049 0.000 0.996 209 G CA 0.276 45.404 45.100 0.047 0.000 0.626 209 G HN 1.141 nan 8.290 nan 0.000 0.509 210 T N -1.648 112.925 114.554 0.032 0.000 2.919 210 T HA 0.554 4.904 4.350 0.000 0.000 0.282 210 T C 1.048 175.764 174.700 0.026 0.000 1.020 210 T CA 0.602 62.717 62.100 0.026 0.000 0.994 210 T CB 1.827 70.705 68.868 0.017 0.000 1.180 210 T HN 0.279 nan 8.240 nan 0.000 0.566 211 D N -0.661 119.753 120.400 0.023 0.000 2.363 211 D HA -0.054 4.586 4.640 0.000 0.000 0.226 211 D C 0.611 176.929 176.300 0.029 0.000 1.020 211 D CA 0.093 54.108 54.000 0.025 0.000 0.892 211 D CB 0.156 40.968 40.800 0.019 0.000 0.900 211 D HN 0.559 nan 8.370 nan 0.000 0.531 212 R N 0.391 120.906 120.500 0.026 0.000 2.502 212 R HA 0.499 4.839 4.340 0.000 0.000 0.298 212 R C -1.274 175.035 176.300 0.015 0.000 1.018 212 R CA -0.597 55.521 56.100 0.029 0.000 0.899 212 R CB 1.101 31.419 30.300 0.031 0.000 1.181 212 R HN -0.051 nan 8.270 nan 0.000 0.444 213 I N 3.130 123.708 120.570 0.014 0.000 2.404 213 I HA 0.323 4.493 4.170 0.000 0.000 0.293 213 I C -0.299 175.811 176.117 -0.013 0.000 0.992 213 I CA -0.701 60.598 61.300 -0.000 0.000 1.149 213 I CB 2.400 40.400 38.000 0.001 0.000 1.315 213 I HN 0.494 nan 8.210 nan 0.000 0.446 214 T N 6.962 121.501 114.554 -0.026 0.000 2.792 214 T HA 0.652 5.002 4.350 0.000 0.000 0.280 214 T C -0.401 174.275 174.700 -0.040 0.000 0.990 214 T CA -0.325 61.750 62.100 -0.042 0.000 0.960 214 T CB 1.205 70.043 68.868 -0.050 0.000 0.939 214 T HN 0.193 nan 8.240 nan 0.000 0.439 215 I N 2.417 122.961 120.570 -0.044 0.000 2.436 215 I HA 0.349 4.520 4.170 0.000 0.000 0.289 215 I C 0.165 176.253 176.117 -0.048 0.000 1.010 215 I CA -0.570 60.704 61.300 -0.045 0.000 1.098 215 I CB 1.927 39.902 38.000 -0.042 0.000 1.266 215 I HN 0.545 nan 8.210 nan 0.000 0.434 216 E N 4.843 125.014 120.200 -0.048 0.000 2.081 216 E HA 0.506 4.857 4.350 0.000 0.000 0.276 216 E C 0.126 176.697 176.600 -0.049 0.000 0.950 216 E CA -0.629 55.742 56.400 -0.047 0.000 0.776 216 E CB 1.106 30.779 29.700 -0.044 0.000 1.094 216 E HN 0.836 nan 8.360 nan 0.000 0.402 217 G N 2.572 111.343 108.800 -0.049 0.000 2.491 217 G HA2 0.313 4.273 3.960 0.000 0.000 0.238 217 G HA3 0.313 4.273 3.960 0.000 0.000 0.238 217 G C 0.035 174.903 174.900 -0.053 0.000 1.277 217 G CA -0.065 45.004 45.100 -0.052 0.000 0.851 217 G HN 0.430 nan 8.290 nan 0.000 0.573 218 V N -0.633 119.246 119.914 -0.059 0.000 3.126 218 V HA 0.562 4.683 4.120 0.000 0.000 0.314 218 V C 0.822 176.879 176.094 -0.062 0.000 1.138 218 V CA -0.793 61.472 62.300 -0.058 0.000 1.034 218 V CB 1.916 33.702 31.823 -0.062 0.000 1.075 218 V HN 0.777 nan 8.190 nan 0.000 0.442 219 E N 0.922 121.088 120.200 -0.057 0.000 2.106 219 E HA 0.007 4.357 4.350 0.000 0.000 0.192 219 E C 0.391 176.947 176.600 -0.074 0.000 0.984 219 E CA 1.467 57.831 56.400 -0.060 0.000 0.806 219 E CB 0.112 29.783 29.700 -0.049 0.000 0.750 219 E HN 0.765 nan 8.360 nan 0.000 0.458 220 R N -0.803 119.653 120.500 -0.073 0.000 2.690 220 R HA 0.456 4.796 4.340 0.000 0.000 0.269 220 R C -1.641 174.611 176.300 -0.080 0.000 1.037 220 R CA -0.672 55.379 56.100 -0.082 0.000 0.877 220 R CB 0.719 30.977 30.300 -0.070 0.000 1.255 220 R HN -0.154 nan 8.270 nan 0.000 0.467 221 L N 1.163 122.334 121.223 -0.088 0.000 2.334 221 L HA 0.711 5.051 4.340 0.000 0.000 0.273 221 L C 0.590 177.414 176.870 -0.076 0.000 1.013 221 L CA -0.593 54.188 54.840 -0.097 0.000 0.816 221 L CB 2.021 44.004 42.059 -0.127 0.000 1.278 221 L HN 1.005 nan 8.230 nan 0.000 0.431 222 G N 0.765 109.520 108.800 -0.076 0.000 3.380 222 G HA2 0.636 4.596 3.960 0.000 0.000 0.188 222 G HA3 0.636 4.596 3.960 0.000 0.000 0.188 222 G C -0.036 174.840 174.900 -0.040 0.000 1.892 222 G CA 0.339 45.412 45.100 -0.045 0.000 0.912 222 G HN 0.757 nan 8.290 nan 0.000 0.609 223 G N -2.829 105.954 108.800 -0.027 0.000 3.021 223 G HA2 0.715 4.675 3.960 0.000 0.000 0.290 223 G HA3 0.715 4.675 3.960 0.000 0.000 0.290 223 G C -0.426 174.473 174.900 -0.001 0.000 1.291 223 G CA 0.080 45.179 45.100 -0.001 0.000 0.834 223 G HN 1.800 nan 8.290 nan 0.000 0.564 224 G N -2.664 106.166 108.800 0.050 0.000 2.359 224 G HA2 0.507 4.467 3.960 0.000 0.000 0.293 224 G HA3 0.507 4.467 3.960 0.000 0.000 0.293 224 G C -2.002 172.972 174.900 0.124 0.000 1.300 224 G CA 0.037 45.178 45.100 0.068 0.000 0.888 224 G HN 1.318 nan 8.290 nan 0.000 0.541 225 V N 0.577 120.568 119.914 0.129 0.000 2.448 225 V HA 0.715 4.836 4.120 0.000 0.000 0.295 225 V C -1.084 175.124 176.094 0.189 0.000 1.025 225 V CA -0.588 61.785 62.300 0.123 0.000 0.859 225 V CB 1.373 33.235 31.823 0.066 0.000 0.988 225 V HN 0.879 nan 8.190 nan 0.000 0.431 226 Y N 4.362 124.700 120.300 0.063 0.000 2.457 226 Y HA 0.589 5.140 4.550 0.000 0.000 0.343 226 Y C -0.180 175.710 175.900 -0.016 0.000 0.994 226 Y CA -0.883 57.265 58.100 0.079 0.000 1.031 226 Y CB 1.675 40.300 38.460 0.275 0.000 1.246 226 Y HN 0.612 nan 8.280 nan 0.000 0.449 227 R N 5.368 125.491 120.500 -0.629 0.000 2.229 227 R HA 0.570 4.910 4.340 0.000 0.000 0.332 227 R C -1.346 174.721 176.300 -0.388 0.000 0.989 227 R CA -0.544 55.320 56.100 -0.393 0.000 0.842 227 R CB 0.773 30.890 30.300 -0.304 0.000 1.119 227 R HN 0.623 nan 8.270 nan 0.000 0.456 228 V N 6.511 126.343 119.914 -0.137 0.000 2.763 228 V HA -0.022 4.098 4.120 0.000 0.000 0.306 228 V C 0.981 177.041 176.094 -0.057 0.000 1.059 228 V CA -0.050 62.232 62.300 -0.031 0.000 1.138 228 V CB 0.526 32.325 31.823 -0.040 0.000 0.940 228 V HN 0.694 nan 8.190 nan 0.000 0.489 229 L N 5.614 126.830 121.223 -0.011 0.000 2.472 229 L HA 0.511 4.851 4.340 0.000 0.000 0.260 229 L C -2.354 174.502 176.870 -0.023 0.000 1.209 229 L CA -1.497 53.329 54.840 -0.024 0.000 0.817 229 L CB 0.136 42.195 42.059 -0.001 0.000 1.106 229 L HN 0.362 nan 8.230 nan 0.000 0.479 230 P HA 0.016 nan 4.420 nan 0.000 0.269 230 P C -1.222 176.074 177.300 -0.007 0.000 1.215 230 P CA -0.069 63.027 63.100 -0.006 0.000 0.780 230 P CB 0.357 32.060 31.700 0.006 0.000 0.898 231 D N 2.228 122.629 120.400 0.000 0.000 2.344 231 D HA -0.010 4.630 4.640 0.000 0.000 0.253 231 D C 1.321 177.622 176.300 0.002 0.000 1.255 231 D CA -0.073 53.918 54.000 -0.014 0.000 0.894 231 D CB 0.471 41.257 40.800 -0.024 0.000 1.067 231 D HN 0.326 nan 8.370 nan 0.000 0.492 232 R N 3.768 124.260 120.500 -0.014 0.000 2.148 232 R HA -0.097 4.243 4.340 0.000 0.000 0.227 232 R C 1.328 177.631 176.300 0.004 0.000 1.103 232 R CA 0.499 56.598 56.100 -0.002 0.000 0.983 232 R CB -0.099 30.186 30.300 -0.025 0.000 0.874 232 R HN 0.336 nan 8.270 nan 0.000 0.451 233 I N 1.787 122.342 120.570 -0.024 0.000 2.406 233 I HA -0.109 4.061 4.170 0.000 0.000 0.249 233 I C 2.515 178.643 176.117 0.018 0.000 1.122 233 I CA 1.110 62.397 61.300 -0.021 0.000 1.431 233 I CB -1.155 36.807 38.000 -0.064 0.000 1.087 233 I HN 0.348 nan 8.210 nan 0.000 0.424 234 E N 0.978 121.178 120.200 0.000 0.000 2.077 234 E HA -0.195 4.155 4.350 0.000 0.000 0.193 234 E C 2.006 178.744 176.600 0.230 0.000 0.989 234 E CA 1.916 58.392 56.400 0.128 0.000 0.800 234 E CB 0.185 29.973 29.700 0.147 0.000 0.746 234 E HN 0.378 nan 8.360 nan 0.000 0.452 235 T N -0.143 114.525 114.554 0.190 0.000 2.652 235 T HA -0.147 4.204 4.350 0.000 0.000 0.267 235 T C 1.752 176.561 174.700 0.182 0.000 1.039 235 T CA 1.382 63.610 62.100 0.212 0.000 1.153 235 T CB -0.719 68.227 68.868 0.130 0.000 0.863 235 T HN 0.418 nan 8.240 nan 0.000 0.428 236 G N 0.873 109.748 108.800 0.125 0.000 2.432 236 G HA2 -0.214 3.746 3.960 0.000 0.000 0.219 236 G HA3 -0.214 3.746 3.960 0.000 0.000 0.219 236 G C 1.702 176.658 174.900 0.093 0.000 1.135 236 G CA 1.447 46.626 45.100 0.131 0.000 0.767 236 G HN 0.463 nan 8.290 nan 0.000 0.550 237 T N 0.793 115.370 114.554 0.040 0.000 2.746 237 T HA -0.069 4.281 4.350 0.000 0.000 0.267 237 T C 2.016 176.592 174.700 -0.207 0.000 1.039 237 T CA 1.004 63.041 62.100 -0.105 0.000 1.142 237 T CB -0.321 68.453 68.868 -0.157 0.000 0.866 237 T HN 0.312 nan 8.240 nan 0.000 0.444 238 F N 0.641 120.627 119.950 0.061 0.000 2.293 238 F HA 0.178 4.706 4.527 0.000 0.000 0.297 238 F C 2.059 177.866 175.800 0.012 0.000 1.089 238 F CA 0.398 58.413 58.000 0.026 0.000 1.377 238 F CB -0.375 38.648 39.000 0.038 0.000 1.051 238 F HN 0.058 nan 8.300 nan 0.000 0.511 239 L N -0.817 120.510 121.223 0.172 0.000 2.056 239 L HA -0.191 4.149 4.340 0.000 0.000 0.207 239 L C 2.331 179.214 176.870 0.021 0.000 1.078 239 L CA 0.664 55.568 54.840 0.105 0.000 0.749 239 L CB -0.710 41.417 42.059 0.113 0.000 0.901 239 L HN -0.032 nan 8.230 nan 0.000 0.433 240 V N 0.052 119.942 119.914 -0.039 0.000 2.427 240 V HA -0.276 3.844 4.120 0.000 0.000 0.248 240 V C 2.764 178.800 176.094 -0.097 0.000 1.051 240 V CA 1.657 63.867 62.300 -0.150 0.000 1.048 240 V CB -0.754 30.932 31.823 -0.228 0.000 0.666 240 V HN 0.476 nan 8.190 nan 0.000 0.456 241 A N 0.085 122.874 122.820 -0.052 0.000 1.917 241 A HA -0.220 4.100 4.320 0.000 0.000 0.219 241 A C 2.400 179.981 177.584 -0.005 0.000 1.182 241 A CA 2.458 54.480 52.037 -0.024 0.000 0.633 241 A CB -0.767 18.259 19.000 0.042 0.000 0.819 241 A HN 0.592 nan 8.150 nan 0.000 0.448 242 A N -0.550 122.280 122.820 0.017 0.000 1.897 242 A HA 0.290 4.611 4.320 0.000 0.000 0.215 242 A C 2.477 180.049 177.584 -0.021 0.000 1.181 242 A CA 1.727 53.766 52.037 0.003 0.000 0.620 242 A CB -0.952 18.057 19.000 0.015 0.000 0.821 242 A HN 1.098 nan 8.150 nan 0.000 0.443 243 A N 0.576 123.375 122.820 -0.035 0.000 2.019 243 A HA -0.067 4.253 4.320 0.000 0.000 0.219 243 A C 1.966 179.516 177.584 -0.056 0.000 1.164 243 A CA 1.467 53.474 52.037 -0.050 0.000 0.644 243 A CB -0.751 18.200 19.000 -0.082 0.000 0.805 243 A HN 0.995 nan 8.150 nan 0.000 0.449 244 I N -2.963 117.568 120.570 -0.064 0.000 3.793 244 I HA 0.148 4.318 4.170 0.000 0.000 0.315 244 I C 1.135 177.230 176.117 -0.037 0.000 1.275 244 I CA 1.045 62.311 61.300 -0.057 0.000 1.214 244 I CB 0.274 38.232 38.000 -0.069 0.000 1.018 244 I HN 0.229 nan 8.210 nan 0.000 0.439 245 S N -0.371 115.311 115.700 -0.030 0.000 2.846 245 S HA 0.458 4.928 4.470 0.000 0.000 0.249 245 S C 1.351 175.941 174.600 -0.018 0.000 1.028 245 S CA 0.161 58.348 58.200 -0.022 0.000 1.043 245 S CB 0.370 63.557 63.200 -0.020 0.000 0.990 245 S HN 0.725 nan 8.310 nan 0.000 0.564 246 G N 0.425 109.215 108.800 -0.017 0.000 2.153 246 G HA2 -0.123 3.837 3.960 0.000 0.000 0.252 246 G HA3 -0.123 3.837 3.960 0.000 0.000 0.252 246 G C 0.497 175.382 174.900 -0.024 0.000 0.994 246 G CA 0.015 45.107 45.100 -0.013 0.000 0.698 246 G HN 1.142 nan 8.290 nan 0.000 0.521 247 G N -0.938 107.844 108.800 -0.030 0.000 2.531 247 G HA2 0.645 4.605 3.960 0.000 0.000 0.313 247 G HA3 0.645 4.605 3.960 0.000 0.000 0.313 247 G C -0.321 174.542 174.900 -0.061 0.000 1.238 247 G CA -0.099 44.978 45.100 -0.039 0.000 0.994 247 G HN 0.570 nan 8.290 nan 0.000 0.493 248 K N -0.619 119.744 120.400 -0.062 0.000 2.345 248 K HA 0.651 4.971 4.320 0.000 0.000 0.255 248 K C -1.444 175.131 176.600 -0.042 0.000 0.934 248 K CA -0.710 55.532 56.287 -0.074 0.000 0.801 248 K CB 1.740 34.178 32.500 -0.103 0.000 1.137 248 K HN 0.412 nan 8.250 nan 0.000 0.424 249 I N 3.528 124.086 120.570 -0.020 0.000 2.865 249 I HA 0.443 4.614 4.170 0.000 0.000 0.302 249 I C -1.629 174.494 176.117 0.009 0.000 1.140 249 I CA -1.056 60.239 61.300 -0.007 0.000 1.021 249 I CB 2.242 40.256 38.000 0.024 0.000 1.233 249 I HN 0.397 nan 8.210 nan 0.000 0.427 250 V N 5.787 125.694 119.914 -0.011 0.000 2.444 250 V HA 0.341 4.461 4.120 0.000 0.000 0.294 250 V C -0.648 175.462 176.094 0.026 0.000 1.022 250 V CA -0.577 61.730 62.300 0.012 0.000 0.850 250 V CB 1.356 33.129 31.823 -0.084 0.000 0.992 250 V HN 0.770 nan 8.190 nan 0.000 0.426 251 C N 6.368 125.728 119.300 0.100 0.000 2.265 251 C HA 0.592 5.053 4.460 0.000 0.000 0.332 251 C C 0.634 175.696 174.990 0.120 0.000 1.248 251 C CA -0.981 58.086 59.018 0.082 0.000 1.727 251 C CB -0.141 27.672 27.740 0.121 0.000 2.348 251 C HN 0.746 nan 8.230 nan 0.000 0.519 252 R N 2.426 122.963 120.500 0.061 0.000 2.596 252 R HA 0.276 4.616 4.340 0.000 0.000 0.267 252 R C 0.351 176.690 176.300 0.065 0.000 1.026 252 R CA -0.437 55.711 56.100 0.080 0.000 1.087 252 R CB 0.255 30.569 30.300 0.023 0.000 1.132 252 R HN 0.755 nan 8.270 nan 0.000 0.531 253 N N -1.197 117.545 118.700 0.070 0.000 2.727 253 N HA -0.201 4.539 4.740 0.000 0.000 0.249 253 N C -1.090 174.444 175.510 0.041 0.000 1.048 253 N CA 1.181 54.256 53.050 0.041 0.000 0.714 253 N CB -0.923 37.574 38.487 0.018 0.000 0.959 253 N HN 0.707 nan 8.380 nan 0.000 0.544 254 A N -0.220 122.635 122.820 0.059 0.000 2.288 254 A HA 0.732 5.052 4.320 0.000 0.000 0.328 254 A C 0.126 177.716 177.584 0.009 0.000 1.123 254 A CA -0.461 51.602 52.037 0.044 0.000 0.861 254 A CB 1.256 20.299 19.000 0.071 0.000 1.272 254 A HN 0.214 nan 8.150 nan 0.000 0.490 255 Q N 0.457 120.256 119.800 -0.001 0.000 2.616 255 Q HA 0.331 4.671 4.340 0.000 0.000 0.250 255 Q C -2.297 173.689 176.000 -0.024 0.000 0.991 255 Q CA -1.789 54.001 55.803 -0.022 0.000 0.707 255 Q CB 1.356 30.084 28.738 -0.016 0.000 1.247 255 Q HN 0.423 nan 8.270 nan 0.000 0.491 256 P HA -0.225 nan 4.420 nan 0.000 0.217 256 P C 0.532 177.817 177.300 -0.025 0.000 1.151 256 P CA 1.670 64.739 63.100 -0.052 0.000 0.849 256 P CB 0.192 31.822 31.700 -0.118 0.000 0.787 257 D N -1.526 118.860 120.400 -0.023 0.000 2.392 257 D HA -0.104 4.537 4.640 0.000 0.000 0.228 257 D C 1.168 177.491 176.300 0.038 0.000 1.003 257 D CA 1.268 55.268 54.000 0.001 0.000 0.917 257 D CB -1.454 39.344 40.800 -0.004 0.000 0.890 257 D HN 0.229 nan 8.370 nan 0.000 0.532 258 T N -2.509 112.066 114.554 0.036 0.000 3.100 258 T HA 0.156 4.506 4.350 0.000 0.000 0.253 258 T C 1.287 176.043 174.700 0.094 0.000 1.118 258 T CA -0.095 62.044 62.100 0.065 0.000 1.058 258 T CB -0.232 68.638 68.868 0.002 0.000 0.953 258 T HN 0.191 nan 8.240 nan 0.000 0.515 259 L N 0.798 122.052 121.223 0.052 0.000 3.289 259 L HA 0.383 4.723 4.340 0.000 0.000 0.291 259 L C 0.823 177.707 176.870 0.023 0.000 1.279 259 L CA -0.324 54.536 54.840 0.033 0.000 1.025 259 L CB 0.503 42.582 42.059 0.032 0.000 1.413 259 L HN -0.050 nan 8.230 nan 0.000 0.593 260 D N 1.603 122.013 120.400 0.017 0.000 2.106 260 D HA -0.234 4.406 4.640 0.000 0.000 0.191 260 D C 2.178 178.485 176.300 0.012 0.000 0.997 260 D CA 1.846 55.849 54.000 0.006 0.000 0.834 260 D CB 0.187 40.980 40.800 -0.013 0.000 0.956 260 D HN 0.398 nan 8.370 nan 0.000 0.448 261 A N 0.468 123.283 122.820 -0.009 0.000 1.902 261 A HA -0.130 4.190 4.320 0.000 0.000 0.217 261 A C 2.575 180.197 177.584 0.063 0.000 1.181 261 A CA 1.317 53.367 52.037 0.022 0.000 0.623 261 A CB -0.748 18.256 19.000 0.006 0.000 0.818 261 A HN 0.159 nan 8.150 nan 0.000 0.443 262 V N 0.244 120.151 119.914 -0.011 0.000 2.307 262 V HA -0.241 3.879 4.120 0.000 0.000 0.245 262 V C 2.565 178.777 176.094 0.196 0.000 1.045 262 V CA 1.924 64.251 62.300 0.044 0.000 1.024 262 V CB -0.705 31.113 31.823 -0.009 0.000 0.651 262 V HN 0.572 nan 8.190 nan 0.000 0.449 263 L N 0.025 121.325 121.223 0.129 0.000 2.083 263 L HA -0.137 4.203 4.340 0.000 0.000 0.209 263 L C 2.725 179.674 176.870 0.132 0.000 1.083 263 L CA 1.524 56.443 54.840 0.133 0.000 0.752 263 L CB -0.879 41.228 42.059 0.080 0.000 0.899 263 L HN 0.367 nan 8.230 nan 0.000 0.433 264 A N 0.131 123.013 122.820 0.105 0.000 1.933 264 A HA -0.233 4.088 4.320 0.000 0.000 0.218 264 A C 2.315 179.972 177.584 0.121 0.000 1.175 264 A CA 1.825 53.916 52.037 0.091 0.000 0.628 264 A CB -0.336 18.701 19.000 0.061 0.000 0.814 264 A HN 0.189 nan 8.150 nan 0.000 0.444 265 K N 0.011 120.510 120.400 0.165 0.000 2.097 265 K HA 0.076 4.396 4.320 0.000 0.000 0.205 265 K C 1.688 178.477 176.600 0.314 0.000 1.050 265 K CA 1.121 57.532 56.287 0.206 0.000 0.938 265 K CB -0.526 32.068 32.500 0.156 0.000 0.718 265 K HN 0.479 nan 8.250 nan 0.000 0.442 266 L N 0.012 121.448 121.223 0.355 0.000 2.093 266 L HA -0.105 4.235 4.340 0.000 0.000 0.208 266 L C 2.381 179.345 176.870 0.157 0.000 1.085 266 L CA 1.167 56.165 54.840 0.264 0.000 0.755 266 L CB -0.285 41.907 42.059 0.222 0.000 0.904 266 L HN 0.128 nan 8.230 nan 0.000 0.435 267 R N 0.090 120.672 120.500 0.136 0.000 2.096 267 R HA -0.166 4.175 4.340 0.000 0.000 0.235 267 R C 2.090 178.443 176.300 0.089 0.000 1.127 267 R CA 1.290 57.450 56.100 0.099 0.000 0.968 267 R CB -0.249 30.101 30.300 0.083 0.000 0.861 267 R HN 0.449 nan 8.270 nan 0.000 0.440 268 E N 0.324 120.581 120.200 0.096 0.000 2.204 268 E HA -0.130 4.221 4.350 0.000 0.000 0.195 268 E C 1.623 178.268 176.600 0.076 0.000 0.990 268 E CA 0.990 57.436 56.400 0.077 0.000 0.821 268 E CB 0.028 29.771 29.700 0.072 0.000 0.750 268 E HN 0.340 nan 8.360 nan 0.000 0.477 269 A N -0.032 122.846 122.820 0.097 0.000 2.238 269 A HA 0.231 4.552 4.320 0.000 0.000 0.208 269 A C 1.680 179.299 177.584 0.058 0.000 1.177 269 A CA 0.882 52.965 52.037 0.076 0.000 0.804 269 A CB -0.102 18.947 19.000 0.081 0.000 0.823 269 A HN 0.340 nan 8.150 nan 0.000 0.482 270 G N -2.317 106.522 108.800 0.065 0.000 2.179 270 G HA2 0.146 4.106 3.960 0.000 0.000 0.220 270 G HA3 0.146 4.106 3.960 0.000 0.000 0.220 270 G C 0.388 175.334 174.900 0.078 0.000 0.990 270 G CA 0.086 45.224 45.100 0.064 0.000 0.646 270 G HN 1.505 nan 8.290 nan 0.000 0.517 271 A N 0.274 123.139 122.820 0.076 0.000 2.425 271 A HA 0.520 4.840 4.320 0.000 0.000 0.249 271 A C 0.202 177.843 177.584 0.095 0.000 1.084 271 A CA 0.648 52.730 52.037 0.075 0.000 0.781 271 A CB 0.493 19.533 19.000 0.067 0.000 1.019 271 A HN 0.475 nan 8.150 nan 0.000 0.490 272 D N 2.289 122.752 120.400 0.105 0.000 2.396 272 D HA 0.449 5.089 4.640 0.000 0.000 0.225 272 D C -0.591 175.771 176.300 0.103 0.000 1.121 272 D CA 0.071 54.153 54.000 0.136 0.000 0.853 272 D CB 0.011 40.958 40.800 0.245 0.000 1.043 272 D HN 0.355 nan 8.370 nan 0.000 0.500 273 I N 2.813 123.445 120.570 0.104 0.000 2.474 273 I HA 0.355 4.526 4.170 0.000 0.000 0.294 273 I C 0.389 176.575 176.117 0.116 0.000 1.005 273 I CA -0.762 60.603 61.300 0.107 0.000 1.113 273 I CB 1.824 39.880 38.000 0.093 0.000 1.289 273 I HN 0.226 nan 8.210 nan 0.000 0.436 274 E N 3.233 123.532 120.200 0.164 0.000 2.343 274 E HA 0.608 4.958 4.350 0.000 0.000 0.270 274 E C -1.127 175.503 176.600 0.050 0.000 0.895 274 E CA -0.787 55.717 56.400 0.173 0.000 0.767 274 E CB 2.858 32.758 29.700 0.333 0.000 1.248 274 E HN 0.666 nan 8.360 nan 0.000 0.440 275 T N -1.599 112.779 114.554 -0.293 0.000 2.903 275 T HA 0.773 5.123 4.350 0.000 0.000 0.299 275 T C -0.015 173.905 174.700 -1.300 0.000 1.093 275 T CA -0.762 60.878 62.100 -0.767 0.000 1.002 275 T CB 1.916 70.556 68.868 -0.380 0.000 1.127 275 T HN 0.531 nan 8.240 nan 0.000 0.488 276 G N 0.076 107.720 108.800 -1.927 0.000 3.211 276 G HA2 0.521 4.481 3.960 0.000 0.000 0.262 276 G HA3 0.521 4.481 3.960 0.000 0.000 0.262 276 G C 0.334 174.795 174.900 -0.732 0.000 1.352 276 G CA -0.718 43.523 45.100 -1.430 0.000 1.004 276 G HN 0.657 nan 8.290 nan 0.000 0.559 277 E N 0.112 120.095 120.200 -0.362 0.000 2.110 277 E HA -0.102 4.248 4.350 0.000 0.000 0.193 277 E C 0.616 177.130 176.600 -0.142 0.000 0.988 277 E CA 1.650 57.944 56.400 -0.176 0.000 0.804 277 E CB 0.173 29.839 29.700 -0.056 0.000 0.745 277 E HN 0.611 nan 8.360 nan 0.000 0.458 278 D N -1.547 118.791 120.400 -0.104 0.000 2.692 278 D HA 0.018 4.658 4.640 0.000 0.000 0.290 278 D C 0.105 176.484 176.300 0.133 0.000 1.455 278 D CA -0.468 53.540 54.000 0.014 0.000 0.796 278 D CB -0.722 40.122 40.800 0.073 0.000 1.131 278 D HN 0.201 nan 8.370 nan 0.000 0.467 279 W N -0.139 121.162 121.300 0.003 0.000 3.074 279 W HA 0.687 5.348 4.660 0.001 0.000 0.332 279 W C -2.047 174.480 176.519 0.012 0.000 1.253 279 W CA -1.317 56.031 57.345 0.004 0.000 1.180 279 W CB 0.545 30.004 29.460 -0.002 0.000 1.445 279 W HN -0.305 nan 8.180 nan 0.000 0.573 280 I N 2.834 123.656 120.570 0.420 0.000 2.569 280 I HA 0.284 4.454 4.170 0.000 0.000 0.290 280 I C -0.221 176.152 176.117 0.427 0.000 1.088 280 I CA -0.688 60.787 61.300 0.293 0.000 1.047 280 I CB 2.582 40.661 38.000 0.132 0.000 1.237 280 I HN 0.452 nan 8.210 nan 0.000 0.421 281 S N 6.766 122.736 115.700 0.450 0.000 2.503 281 S HA 0.846 5.316 4.470 0.000 0.000 0.301 281 S C -0.994 173.704 174.600 0.165 0.000 1.087 281 S CA -0.741 57.618 58.200 0.265 0.000 1.042 281 S CB 2.307 65.642 63.200 0.225 0.000 1.043 281 S HN 0.618 nan 8.310 nan 0.000 0.489 282 L N 2.083 123.359 121.223 0.089 0.000 2.410 282 L HA 0.703 5.043 4.340 0.000 0.000 0.270 282 L C -1.889 174.971 176.870 -0.016 0.000 0.983 282 L CA -0.262 54.610 54.840 0.052 0.000 0.822 282 L CB 1.916 44.010 42.059 0.058 0.000 1.285 282 L HN 0.827 nan 8.230 nan 0.000 0.409 283 D N 4.766 125.127 120.400 -0.066 0.000 2.696 283 D HA 0.303 4.943 4.640 0.000 0.000 0.251 283 D C 0.221 176.381 176.300 -0.233 0.000 1.188 283 D CA -0.417 53.446 54.000 -0.229 0.000 0.876 283 D CB 1.756 42.303 40.800 -0.421 0.000 1.334 283 D HN 0.456 nan 8.370 nan 0.000 0.540 284 M N 1.632 121.132 119.600 -0.166 0.000 2.502 284 M HA 0.041 4.521 4.480 0.000 0.000 0.243 284 M C 0.252 176.560 176.300 0.015 0.000 1.130 284 M CA 0.217 55.490 55.300 -0.045 0.000 1.055 284 M CB -0.738 31.852 32.600 -0.018 0.000 1.457 284 M HN 0.499 nan 8.290 nan 0.000 0.488 285 H N 0.181 119.259 119.070 0.013 0.000 2.741 285 H HA -0.169 4.387 4.556 0.000 0.000 0.305 285 H C 1.348 176.680 175.328 0.006 0.000 1.169 285 H CA 0.943 56.997 56.048 0.010 0.000 1.144 285 H CB -2.090 27.679 29.762 0.012 0.000 1.397 285 H HN 0.652 nan 8.280 nan 0.000 0.409 286 G N -0.703 108.130 108.800 0.054 0.000 2.189 286 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 286 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 286 G C 0.346 175.269 174.900 0.038 0.000 0.975 286 G CA 0.823 45.946 45.100 0.038 0.000 0.644 286 G HN 0.379 nan 8.290 nan 0.000 0.537 287 K N 0.224 120.655 120.400 0.052 0.000 2.098 287 K HA 0.476 4.796 4.320 0.000 0.000 0.261 287 K C 0.672 177.286 176.600 0.023 0.000 0.987 287 K CA -0.942 55.369 56.287 0.040 0.000 0.916 287 K CB 1.246 33.780 32.500 0.056 0.000 1.039 287 K HN 0.418 nan 8.250 nan 0.000 0.455 288 R N 2.555 123.065 120.500 0.016 0.000 2.594 288 R HA 0.144 4.484 4.340 0.000 0.000 0.272 288 R C -1.975 174.330 176.300 0.010 0.000 1.074 288 R CA -1.016 55.088 56.100 0.006 0.000 1.105 288 R CB 0.304 30.606 30.300 0.004 0.000 1.008 288 R HN 0.362 nan 8.270 nan 0.000 0.472 289 P HA 0.104 nan 4.420 nan 0.000 0.274 289 P C -1.298 176.009 177.300 0.013 0.000 1.246 289 P CA -0.156 62.947 63.100 0.006 0.000 0.795 289 P CB 0.738 32.430 31.700 -0.013 0.000 1.006 290 K N 0.515 120.928 120.400 0.023 0.000 2.130 290 K HA 0.528 4.848 4.320 0.000 0.000 0.268 290 K C 0.157 176.773 176.600 0.026 0.000 0.983 290 K CA -0.721 55.580 56.287 0.024 0.000 0.893 290 K CB 1.527 34.044 32.500 0.029 0.000 1.066 290 K HN 0.552 nan 8.250 nan 0.000 0.450 291 A N 2.026 124.858 122.820 0.020 0.000 2.531 291 A HA 0.312 4.632 4.320 0.000 0.000 0.236 291 A C 0.379 177.977 177.584 0.024 0.000 1.062 291 A CA -0.251 51.797 52.037 0.017 0.000 0.760 291 A CB -0.036 18.966 19.000 0.003 0.000 0.995 291 A HN 0.549 nan 8.150 nan 0.000 0.501 292 V N -0.690 119.243 119.914 0.031 0.000 3.141 292 V HA 0.852 4.973 4.120 0.000 0.000 0.312 292 V C -0.102 175.984 176.094 -0.013 0.000 1.157 292 V CA -0.697 61.618 62.300 0.026 0.000 1.041 292 V CB 1.614 33.480 31.823 0.071 0.000 1.071 292 V HN 0.780 nan 8.190 nan 0.000 0.441 293 T N 1.551 116.081 114.554 -0.041 0.000 2.767 293 T HA 0.709 5.059 4.350 0.000 0.000 0.284 293 T C -0.495 174.111 174.700 -0.157 0.000 0.973 293 T CA -0.287 61.766 62.100 -0.079 0.000 0.996 293 T CB 1.248 70.078 68.868 -0.063 0.000 0.927 293 T HN 0.722 nan 8.240 nan 0.000 0.456 294 V N 4.000 123.782 119.914 -0.220 0.000 2.604 294 V HA 0.633 4.753 4.120 0.000 0.000 0.305 294 V C -0.071 175.831 176.094 -0.320 0.000 1.043 294 V CA -0.938 61.091 62.300 -0.452 0.000 0.888 294 V CB 1.983 33.419 31.823 -0.645 0.000 0.995 294 V HN 0.736 nan 8.190 nan 0.000 0.429 295 R N 2.500 122.809 120.500 -0.319 0.000 2.500 295 R HA 0.484 4.825 4.340 0.000 0.000 0.299 295 R C -0.186 176.090 176.300 -0.041 0.000 1.038 295 R CA -0.320 55.706 56.100 -0.124 0.000 0.903 295 R CB 1.770 32.029 30.300 -0.069 0.000 1.177 295 R HN 0.931 nan 8.270 nan 0.000 0.455 296 T N 0.950 115.534 114.554 0.051 0.000 2.899 296 T HA 0.734 5.084 4.350 0.000 0.000 0.295 296 T C 0.111 174.862 174.700 0.084 0.000 1.033 296 T CA -0.257 61.949 62.100 0.177 0.000 1.084 296 T CB 1.672 70.654 68.868 0.191 0.000 0.979 296 T HN 0.657 nan 8.240 nan 0.000 0.532 297 A N 2.733 125.600 122.820 0.079 0.000 2.540 297 A HA 0.747 5.068 4.320 0.000 0.000 0.291 297 A C -3.162 174.429 177.584 0.012 0.000 1.083 297 A CA -1.715 50.333 52.037 0.019 0.000 0.650 297 A CB 0.258 19.265 19.000 0.012 0.000 1.292 297 A HN 0.652 nan 8.150 nan 0.000 0.435 298 P HA 0.265 nan 4.420 nan 0.000 0.269 298 P C -0.382 176.930 177.300 0.020 0.000 1.209 298 P CA 0.402 63.508 63.100 0.010 0.000 0.776 298 P CB 0.156 31.855 31.700 -0.002 0.000 0.876 299 H N 4.923 123.982 119.070 -0.019 0.000 3.016 299 H HA -0.005 4.551 4.556 0.001 0.000 0.345 299 H C -1.099 174.221 175.328 -0.013 0.000 1.066 299 H CA -0.569 55.466 56.048 -0.021 0.000 1.390 299 H CB 0.262 30.012 29.762 -0.021 0.000 1.344 299 H HN 0.342 nan 8.280 nan 0.000 0.605 300 P HA 0.097 nan 4.420 nan 0.000 0.253 300 P C -0.372 176.665 177.300 -0.440 0.000 1.281 300 P CA 0.280 62.747 63.100 -1.056 0.000 0.792 300 P CB -0.117 31.188 31.700 -0.658 0.000 1.193 301 A N 0.380 123.072 122.820 -0.213 0.000 2.267 301 A HA 0.274 4.595 4.320 0.000 0.000 0.271 301 A C -0.213 177.362 177.584 -0.015 0.000 1.131 301 A CA -0.596 51.400 52.037 -0.068 0.000 0.818 301 A CB -0.506 18.485 19.000 -0.016 0.000 1.118 301 A HN 0.163 nan 8.150 nan 0.000 0.501 302 F N 1.750 121.646 119.950 -0.091 0.000 2.602 302 F HA 0.256 4.783 4.527 0.000 0.000 0.385 302 F C -1.643 174.124 175.800 -0.055 0.000 1.063 302 F CA -1.281 56.657 58.000 -0.103 0.000 1.233 302 F CB 0.600 39.506 39.000 -0.156 0.000 1.067 302 F HN 0.257 nan 8.300 nan 0.000 0.564 303 P HA 0.001 nan 4.420 nan 0.000 0.281 303 P C 0.261 177.526 177.300 -0.058 0.000 1.252 303 P CA -0.142 62.838 63.100 -0.201 0.000 0.778 303 P CB 1.605 33.175 31.700 -0.218 0.000 0.895 304 T N 1.408 116.024 114.554 0.103 0.000 2.881 304 T HA -0.133 4.217 4.350 0.000 0.000 0.270 304 T C 0.971 175.762 174.700 0.152 0.000 1.068 304 T CA 1.583 63.800 62.100 0.195 0.000 1.131 304 T CB -0.676 68.343 68.868 0.253 0.000 0.871 304 T HN 0.288 nan 8.240 nan 0.000 0.479 305 D N 0.401 120.848 120.400 0.078 0.000 2.392 305 D HA 0.040 4.680 4.640 0.000 0.000 0.228 305 D C 1.291 177.615 176.300 0.040 0.000 1.003 305 D CA 0.548 54.575 54.000 0.045 0.000 0.917 305 D CB 0.054 40.863 40.800 0.014 0.000 0.890 305 D HN 0.406 nan 8.370 nan 0.000 0.532 306 M N -0.315 119.304 119.600 0.033 0.000 2.313 306 M HA 0.061 4.542 4.480 0.000 0.000 0.273 306 M C 1.605 178.141 176.300 0.393 0.000 1.049 306 M CA 0.089 55.466 55.300 0.127 0.000 1.004 306 M CB 0.463 32.999 32.600 -0.106 0.000 1.461 306 M HN -0.022 nan 8.290 nan 0.000 0.514 307 Q N 1.110 121.128 119.800 0.364 0.000 2.084 307 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 307 Q C 1.710 177.862 176.000 0.253 0.000 0.978 307 Q CA 2.065 58.112 55.803 0.407 0.000 0.844 307 Q CB 0.100 29.038 28.738 0.332 0.000 0.898 307 Q HN 0.456 nan 8.270 nan 0.000 0.426 308 A N 0.583 123.401 122.820 -0.002 0.000 1.902 308 A HA -0.232 4.089 4.320 0.000 0.000 0.217 308 A C 2.006 179.534 177.584 -0.092 0.000 1.181 308 A CA 1.661 53.440 52.037 -0.430 0.000 0.623 308 A CB -0.471 18.123 19.000 -0.677 0.000 0.818 308 A HN 0.472 nan 8.150 nan 0.000 0.443 309 Q N -1.194 118.641 119.800 0.058 0.000 2.124 309 Q HA -0.076 4.265 4.340 0.000 0.000 0.202 309 Q C 1.568 177.620 176.000 0.088 0.000 0.977 309 Q CA 1.650 57.492 55.803 0.066 0.000 0.850 309 Q CB -0.423 28.368 28.738 0.089 0.000 0.901 309 Q HN 0.696 nan 8.270 nan 0.000 0.429 310 F N -0.205 119.820 119.950 0.126 0.000 2.456 310 F HA -0.053 4.474 4.527 0.000 0.000 0.298 310 F C 2.090 177.936 175.800 0.077 0.000 1.104 310 F CA 0.956 59.028 58.000 0.120 0.000 1.435 310 F CB -0.228 38.874 39.000 0.169 0.000 1.078 310 F HN 0.007 nan 8.300 nan 0.000 0.546 311 T N 0.535 115.247 114.554 0.262 0.000 2.737 311 T HA -0.180 4.171 4.350 0.000 0.000 0.265 311 T C 2.050 176.833 174.700 0.139 0.000 1.038 311 T CA 1.289 63.522 62.100 0.221 0.000 1.144 311 T CB -0.543 68.564 68.868 0.397 0.000 0.866 311 T HN 0.151 nan 8.240 nan 0.000 0.434 312 L N 1.385 122.675 121.223 0.113 0.000 2.042 312 L HA 0.022 4.363 4.340 0.000 0.000 0.210 312 L C 2.203 179.073 176.870 0.000 0.000 1.076 312 L CA 1.530 56.401 54.840 0.051 0.000 0.749 312 L CB -0.933 41.135 42.059 0.015 0.000 0.893 312 L HN 0.271 nan 8.230 nan 0.000 0.432 313 L N -0.403 120.796 121.223 -0.040 0.000 2.012 313 L HA -0.261 4.079 4.340 0.000 0.000 0.210 313 L C 2.247 179.102 176.870 -0.025 0.000 1.073 313 L CA 1.853 56.642 54.840 -0.084 0.000 0.748 313 L CB -0.572 41.355 42.059 -0.222 0.000 0.891 313 L HN 0.382 nan 8.230 nan 0.000 0.431 314 N N -0.091 118.618 118.700 0.016 0.000 2.244 314 N HA -0.136 4.604 4.740 0.000 0.000 0.183 314 N C 1.786 177.296 175.510 0.001 0.000 1.016 314 N CA 1.289 54.348 53.050 0.015 0.000 0.866 314 N CB -0.326 38.174 38.487 0.021 0.000 0.980 314 N HN 0.384 nan 8.380 nan 0.000 0.430 315 L N 0.399 121.626 121.223 0.007 0.000 2.456 315 L HA -0.032 4.308 4.340 0.000 0.000 0.224 315 L C 1.349 178.207 176.870 -0.019 0.000 1.148 315 L CA 0.516 55.356 54.840 0.001 0.000 0.825 315 L CB -0.028 42.042 42.059 0.018 0.000 0.937 315 L HN 0.075 nan 8.230 nan 0.000 0.450 316 V N -5.040 114.862 119.914 -0.020 0.000 3.253 316 V HA 0.505 4.625 4.120 0.000 0.000 0.320 316 V C 0.824 176.906 176.094 -0.020 0.000 1.442 316 V CA -0.230 62.054 62.300 -0.028 0.000 1.097 316 V CB -0.273 31.532 31.823 -0.030 0.000 1.008 316 V HN 0.097 nan 8.190 nan 0.000 0.463 317 A N 0.510 123.322 122.820 -0.013 0.000 2.246 317 A HA 0.654 4.974 4.320 0.000 0.000 0.291 317 A C 0.102 177.687 177.584 0.002 0.000 1.103 317 A CA -0.531 51.504 52.037 -0.005 0.000 0.844 317 A CB 0.302 19.302 19.000 0.001 0.000 1.136 317 A HN 0.565 nan 8.150 nan 0.000 0.500 318 E N -0.113 120.092 120.200 0.008 0.000 2.152 318 E HA 0.470 4.820 4.350 0.000 0.000 0.285 318 E C 0.374 176.984 176.600 0.018 0.000 1.043 318 E CA 0.710 57.118 56.400 0.013 0.000 0.839 318 E CB 0.791 30.499 29.700 0.014 0.000 1.069 318 E HN 1.265 nan 8.360 nan 0.000 0.399 319 G N 2.399 111.215 108.800 0.026 0.000 2.592 319 G HA2 -0.172 3.789 3.960 0.000 0.000 0.684 319 G HA3 -0.172 3.789 3.960 0.000 0.000 0.684 319 G C -0.512 174.405 174.900 0.029 0.000 1.291 319 G CA -1.010 44.109 45.100 0.032 0.000 0.891 319 G HN 0.404 nan 8.290 nan 0.000 0.544 320 T N 0.794 115.363 114.554 0.024 0.000 2.795 320 T HA 0.706 5.056 4.350 0.000 0.000 0.282 320 T C 0.705 175.370 174.700 -0.058 0.000 0.980 320 T CA 0.558 62.640 62.100 -0.030 0.000 1.012 320 T CB 1.473 70.345 68.868 0.006 0.000 0.936 320 T HN 1.603 nan 8.240 nan 0.000 0.457 321 G N 1.125 109.868 108.800 -0.096 0.000 2.574 321 G HA2 0.662 4.622 3.960 0.000 0.000 0.299 321 G HA3 0.662 4.622 3.960 0.000 0.000 0.299 321 G C -1.422 173.416 174.900 -0.104 0.000 1.298 321 G CA -0.590 44.467 45.100 -0.072 0.000 0.952 321 G HN 0.670 nan 8.290 nan 0.000 0.477 322 V N 1.575 121.439 119.914 -0.084 0.000 2.604 322 V HA 0.490 4.610 4.120 0.000 0.000 0.305 322 V C -0.631 175.415 176.094 -0.081 0.000 1.043 322 V CA -0.878 61.365 62.300 -0.095 0.000 0.888 322 V CB 1.767 33.540 31.823 -0.083 0.000 0.995 322 V HN 0.554 nan 8.190 nan 0.000 0.429 323 I N 3.081 123.604 120.570 -0.077 0.000 2.362 323 I HA 0.489 4.659 4.170 0.000 0.000 0.289 323 I C 0.132 176.255 176.117 0.011 0.000 0.994 323 I CA -0.003 61.280 61.300 -0.028 0.000 1.158 323 I CB 1.604 39.634 38.000 0.050 0.000 1.315 323 I HN 0.588 nan 8.210 nan 0.000 0.451 324 T N 5.584 120.158 114.554 0.035 0.000 2.812 324 T HA 0.339 4.689 4.350 0.000 0.000 0.282 324 T C -0.149 174.640 174.700 0.150 0.000 0.990 324 T CA -0.615 61.540 62.100 0.092 0.000 0.960 324 T CB 1.898 70.780 68.868 0.024 0.000 0.948 324 T HN 0.320 nan 8.240 nan 0.000 0.438 325 E N 2.063 122.411 120.200 0.246 0.000 2.156 325 E HA 0.292 4.642 4.350 0.000 0.000 0.279 325 E C 0.648 177.294 176.600 0.076 0.000 0.965 325 E CA -0.172 56.323 56.400 0.158 0.000 0.789 325 E CB 1.769 31.533 29.700 0.107 0.000 1.098 325 E HN 0.814 nan 8.360 nan 0.000 0.397 326 T N -0.170 114.398 114.554 0.024 0.000 3.044 326 T HA 0.172 4.522 4.350 0.000 0.000 0.260 326 T C 1.242 175.891 174.700 -0.085 0.000 1.019 326 T CA -0.143 61.947 62.100 -0.016 0.000 0.921 326 T CB 0.181 69.039 68.868 -0.017 0.000 1.053 326 T HN 0.226 nan 8.240 nan 0.000 0.533 327 I N -0.250 120.240 120.570 -0.134 0.000 2.900 327 I HA 0.400 4.571 4.170 0.000 0.000 0.251 327 I C 0.046 175.837 176.117 -0.543 0.000 1.102 327 I CA 0.071 61.150 61.300 -0.369 0.000 1.457 327 I CB -0.550 37.197 38.000 -0.422 0.000 1.285 327 I HN 0.190 nan 8.210 nan 0.000 0.459 328 F N 1.852 121.767 119.950 -0.058 0.000 2.443 328 F HA 0.333 4.860 4.527 0.001 0.000 0.369 328 F C 1.303 176.998 175.800 -0.175 0.000 1.090 328 F CA -0.466 57.472 58.000 -0.103 0.000 1.129 328 F CB 0.726 39.657 39.000 -0.116 0.000 1.367 328 F HN -0.000 nan 8.300 nan 0.000 0.465 329 E N 1.205 121.415 120.200 0.018 0.000 2.472 329 E HA -0.153 4.197 4.350 0.000 0.000 0.200 329 E C 0.640 177.208 176.600 -0.052 0.000 1.046 329 E CA 0.736 57.135 56.400 -0.001 0.000 0.871 329 E CB -0.094 29.636 29.700 0.050 0.000 0.806 329 E HN 0.706 nan 8.360 nan 0.000 0.533 330 N N 0.215 118.833 118.700 -0.136 0.000 2.299 330 N HA 0.059 4.799 4.740 0.000 0.000 0.246 330 N C 0.315 175.641 175.510 -0.306 0.000 1.254 330 N CA -0.272 52.703 53.050 -0.124 0.000 0.879 330 N CB 0.353 38.848 38.487 0.013 0.000 1.214 330 N HN -0.132 nan 8.380 nan 0.000 0.510 331 R N 1.041 121.183 120.500 -0.597 0.000 4.556 331 R HA 0.153 4.493 4.340 0.000 0.000 0.197 331 R C -0.868 175.160 176.300 -0.454 0.000 1.791 331 R CA -0.022 55.827 56.100 -0.418 0.000 1.526 331 R CB -0.596 29.549 30.300 -0.258 0.000 1.410 331 R HN 0.266 nan 8.270 nan 0.000 0.826 332 F N 0.371 120.365 119.950 0.074 0.000 2.791 332 F HA 0.159 4.686 4.527 0.000 0.000 0.316 332 F C 1.220 176.901 175.800 -0.200 0.000 1.134 332 F CA -0.728 57.212 58.000 -0.100 0.000 1.222 332 F CB 0.715 39.646 39.000 -0.115 0.000 1.034 332 F HN 0.181 nan 8.300 nan 0.000 0.516 333 M N 0.316 119.979 119.600 0.104 0.000 2.358 333 M HA -0.156 4.325 4.480 0.000 0.000 0.264 333 M C 2.431 178.768 176.300 0.061 0.000 1.064 333 M CA 1.415 56.752 55.300 0.061 0.000 1.093 333 M CB -1.203 31.425 32.600 0.046 0.000 1.401 333 M HN 0.408 nan 8.290 nan 0.000 0.440 334 H N -1.152 117.967 119.070 0.081 0.000 2.495 334 H HA 0.059 4.616 4.556 0.000 0.000 0.287 334 H C 2.026 177.398 175.328 0.073 0.000 1.033 334 H CA 0.963 57.051 56.048 0.067 0.000 1.307 334 H CB -1.237 28.570 29.762 0.074 0.000 1.401 334 H HN 0.207 nan 8.280 nan 0.000 0.555 335 V N 2.303 122.016 119.914 -0.335 0.000 2.261 335 V HA -0.145 3.975 4.120 0.000 0.000 0.246 335 V C -0.276 175.786 176.094 -0.054 0.000 1.047 335 V CA 1.998 64.183 62.300 -0.191 0.000 1.015 335 V CB -1.301 30.377 31.823 -0.243 0.000 0.642 335 V HN 0.398 nan 8.190 nan 0.000 0.446 336 P HA -0.116 nan 4.420 nan 0.000 0.218 336 P C 1.563 178.872 177.300 0.016 0.000 1.148 336 P CA 1.155 64.254 63.100 -0.003 0.000 0.822 336 P CB -0.019 31.683 31.700 0.003 0.000 0.784 337 E N -0.339 119.876 120.200 0.026 0.000 2.047 337 E HA -0.100 4.251 4.350 0.000 0.000 0.191 337 E C 2.140 178.766 176.600 0.043 0.000 0.987 337 E CA 1.009 57.432 56.400 0.039 0.000 0.799 337 E CB -1.028 28.704 29.700 0.054 0.000 0.752 337 E HN 0.320 nan 8.360 nan 0.000 0.449 338 L N 0.573 121.827 121.223 0.051 0.000 2.141 338 L HA -0.100 4.241 4.340 0.000 0.000 0.209 338 L C 2.511 179.408 176.870 0.046 0.000 1.094 338 L CA 0.620 55.491 54.840 0.052 0.000 0.763 338 L CB -0.326 41.774 42.059 0.069 0.000 0.908 338 L HN 0.073 nan 8.230 nan 0.000 0.437 339 I N -0.483 120.114 120.570 0.044 0.000 2.361 339 I HA -0.256 3.915 4.170 0.000 0.000 0.251 339 I C 2.469 178.620 176.117 0.057 0.000 1.133 339 I CA 1.123 62.459 61.300 0.061 0.000 1.413 339 I CB -0.245 37.782 38.000 0.046 0.000 1.073 339 I HN 0.215 nan 8.210 nan 0.000 0.424 340 R N 0.204 120.728 120.500 0.041 0.000 2.280 340 R HA 0.007 4.347 4.340 0.000 0.000 0.207 340 R C 1.615 177.937 176.300 0.036 0.000 1.043 340 R CA 0.778 56.900 56.100 0.036 0.000 1.006 340 R CB -0.065 30.253 30.300 0.029 0.000 0.885 340 R HN 0.385 nan 8.270 nan 0.000 0.467 341 M N -0.701 118.921 119.600 0.036 0.000 2.453 341 M HA 0.175 4.655 4.480 0.000 0.000 0.239 341 M C 0.616 176.930 176.300 0.023 0.000 1.151 341 M CA 0.243 55.559 55.300 0.027 0.000 0.989 341 M CB 1.293 33.907 32.600 0.023 0.000 1.548 341 M HN 0.367 nan 8.290 nan 0.000 0.479 342 G N 0.567 109.393 108.800 0.043 0.000 2.175 342 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 342 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 342 G C 0.174 175.078 174.900 0.007 0.000 0.982 342 G CA -0.016 45.110 45.100 0.043 0.000 0.641 342 G HN 0.650 nan 8.290 nan 0.000 0.527 343 A N 0.208 123.052 122.820 0.039 0.000 2.351 343 A HA 0.648 4.969 4.320 0.000 0.000 0.257 343 A C -0.024 177.696 177.584 0.227 0.000 1.087 343 A CA -0.074 51.979 52.037 0.027 0.000 0.798 343 A CB 0.265 19.289 19.000 0.040 0.000 1.033 343 A HN 0.518 nan 8.150 nan 0.000 0.488 344 H N 0.073 119.174 119.070 0.053 0.000 2.638 344 H HA 0.708 5.265 4.556 0.000 0.000 0.317 344 H C -0.055 175.357 175.328 0.140 0.000 1.006 344 H CA 0.000 56.100 56.048 0.086 0.000 1.222 344 H CB 1.126 30.946 29.762 0.097 0.000 1.419 344 H HN 0.925 nan 8.280 nan 0.000 0.489 345 A N 2.712 125.658 122.820 0.210 0.000 2.604 345 A HA 0.653 4.973 4.320 0.000 0.000 0.295 345 A C -1.162 176.453 177.584 0.052 0.000 1.067 345 A CA -0.861 51.240 52.037 0.106 0.000 0.683 345 A CB 1.642 20.641 19.000 -0.002 0.000 1.281 345 A HN 0.529 nan 8.150 nan 0.000 0.407 346 E N 0.538 120.740 120.200 0.004 0.000 2.210 346 E HA 0.592 4.942 4.350 0.000 0.000 0.266 346 E C -1.144 175.391 176.600 -0.108 0.000 0.883 346 E CA -0.173 56.213 56.400 -0.024 0.000 0.761 346 E CB 2.027 31.739 29.700 0.020 0.000 1.156 346 E HN 0.521 nan 8.360 nan 0.000 0.412 347 I N 2.852 123.351 120.570 -0.118 0.000 2.315 347 I HA 0.221 4.391 4.170 0.000 0.000 0.291 347 I C -0.233 175.821 176.117 -0.104 0.000 1.006 347 I CA -0.182 61.005 61.300 -0.187 0.000 1.265 347 I CB 0.854 38.763 38.000 -0.151 0.000 1.387 347 I HN 0.372 nan 8.210 nan 0.000 0.475 348 E N 5.278 125.411 120.200 -0.112 0.000 2.235 348 E HA 0.374 4.724 4.350 0.000 0.000 0.252 348 E C -0.104 176.486 176.600 -0.016 0.000 0.886 348 E CA -0.241 56.131 56.400 -0.047 0.000 0.767 348 E CB 1.837 31.511 29.700 -0.042 0.000 1.205 348 E HN 0.706 nan 8.360 nan 0.000 0.421 349 S N 3.623 119.337 115.700 0.023 0.000 3.949 349 S HA -0.271 4.200 4.470 0.000 0.000 0.626 349 S C 0.653 175.332 174.600 0.132 0.000 2.168 349 S CA 1.713 59.950 58.200 0.061 0.000 4.124 349 S CB -0.915 62.309 63.200 0.041 0.000 0.220 349 S HN 0.893 nan 8.310 nan 0.000 0.750 350 N N 2.453 121.243 118.700 0.149 0.000 2.346 350 N HA 0.202 4.942 4.740 0.000 0.000 0.225 350 N C 0.070 175.754 175.510 0.289 0.000 1.144 350 N CA 0.862 54.084 53.050 0.288 0.000 0.837 350 N CB -0.377 38.218 38.487 0.181 0.000 1.069 350 N HN 0.936 nan 8.380 nan 0.000 0.487 351 T N -3.526 111.054 114.554 0.043 0.000 2.883 351 T HA 0.623 4.973 4.350 0.000 0.000 0.296 351 T C -0.910 173.524 174.700 -0.445 0.000 1.117 351 T CA -0.741 61.276 62.100 -0.139 0.000 1.006 351 T CB 1.953 70.777 68.868 -0.074 0.000 1.191 351 T HN -0.153 nan 8.240 nan 0.000 0.508 352 V N 2.698 122.339 119.914 -0.455 0.000 2.483 352 V HA 0.430 4.550 4.120 0.000 0.000 0.297 352 V C -0.544 175.400 176.094 -0.251 0.000 1.027 352 V CA -0.989 61.045 62.300 -0.442 0.000 0.855 352 V CB 1.463 32.975 31.823 -0.518 0.000 0.995 352 V HN 0.816 nan 8.190 nan 0.000 0.424 353 I N 3.934 124.375 120.570 -0.216 0.000 2.312 353 I HA 0.300 4.470 4.170 0.000 0.000 0.291 353 I C 0.166 176.078 176.117 -0.342 0.000 1.031 353 I CA 0.052 61.206 61.300 -0.242 0.000 1.293 353 I CB 0.810 38.698 38.000 -0.186 0.000 1.403 353 I HN 0.558 nan 8.210 nan 0.000 0.484 354 C N 6.379 125.473 119.300 -0.343 0.000 2.319 354 C HA 0.418 4.878 4.460 0.000 0.000 0.335 354 C C 0.361 175.115 174.990 -0.393 0.000 1.274 354 C CA -0.629 58.224 59.018 -0.274 0.000 1.806 354 C CB 0.329 28.000 27.740 -0.115 0.000 2.329 354 C HN 0.601 nan 8.230 nan 0.000 0.524 355 H N 1.571 120.661 119.070 0.034 0.000 2.725 355 H HA 0.288 4.845 4.556 0.000 0.000 0.283 355 H C 0.590 175.929 175.328 0.017 0.000 1.110 355 H CA -0.000 56.074 56.048 0.044 0.000 1.289 355 H CB 1.040 30.859 29.762 0.095 0.000 1.400 355 H HN 0.948 nan 8.280 nan 0.000 0.493 356 G N 2.232 111.070 108.800 0.064 0.000 2.353 356 G HA2 0.263 4.223 3.960 0.000 0.000 0.239 356 G HA3 0.263 4.223 3.960 0.000 0.000 0.239 356 G C 0.544 175.432 174.900 -0.022 0.000 1.295 356 G CA -0.186 44.921 45.100 0.011 0.000 0.884 356 G HN 0.441 nan 8.290 nan 0.000 0.537 357 V N 0.344 120.209 119.914 -0.081 0.000 2.881 357 V HA 0.570 4.690 4.120 0.000 0.000 0.316 357 V C 1.087 177.138 176.094 -0.071 0.000 1.070 357 V CA -0.522 61.706 62.300 -0.121 0.000 0.976 357 V CB 1.972 33.640 31.823 -0.257 0.000 1.038 357 V HN 0.845 nan 8.190 nan 0.000 0.446 358 E N 1.227 121.393 120.200 -0.056 0.000 2.072 358 E HA 0.009 4.359 4.350 0.000 0.000 0.191 358 E C 0.692 177.271 176.600 -0.035 0.000 0.985 358 E CA 1.028 57.408 56.400 -0.035 0.000 0.801 358 E CB 0.244 29.930 29.700 -0.023 0.000 0.750 358 E HN 0.691 nan 8.360 nan 0.000 0.452 359 K N 0.208 120.581 120.400 -0.044 0.000 2.525 359 K HA 0.286 4.606 4.320 0.000 0.000 0.254 359 K C -1.082 175.494 176.600 -0.040 0.000 0.934 359 K CA -0.551 55.716 56.287 -0.035 0.000 0.802 359 K CB 1.310 33.796 32.500 -0.023 0.000 1.295 359 K HN 0.016 nan 8.250 nan 0.000 0.433 360 L N 1.209 122.413 121.223 -0.032 0.000 2.479 360 L HA 0.434 4.775 4.340 0.000 0.000 0.249 360 L C 0.132 176.995 176.870 -0.012 0.000 1.178 360 L CA -0.608 54.217 54.840 -0.025 0.000 0.811 360 L CB 1.485 43.534 42.059 -0.016 0.000 1.187 360 L HN 0.568 nan 8.230 nan 0.000 0.480 361 S N -0.910 114.788 115.700 -0.003 0.000 2.526 361 S HA 0.518 4.988 4.470 0.000 0.000 0.293 361 S C -0.013 174.593 174.600 0.009 0.000 1.092 361 S CA -0.703 57.499 58.200 0.004 0.000 0.980 361 S CB 1.814 65.020 63.200 0.009 0.000 1.048 361 S HN 0.776 nan 8.310 nan 0.000 0.483 362 G N 0.956 109.762 108.800 0.010 0.000 2.491 362 G HA2 0.524 4.485 3.960 0.000 0.000 0.238 362 G HA3 0.524 4.485 3.960 0.000 0.000 0.238 362 G C -0.251 174.660 174.900 0.018 0.000 1.277 362 G CA 0.153 45.261 45.100 0.014 0.000 0.851 362 G HN 1.006 nan 8.290 nan 0.000 0.573 363 A N 1.611 124.444 122.820 0.022 0.000 2.581 363 A HA 0.698 5.018 4.320 0.000 0.000 0.290 363 A C -0.649 176.951 177.584 0.027 0.000 1.119 363 A CA -0.752 51.300 52.037 0.024 0.000 0.670 363 A CB 1.020 20.035 19.000 0.025 0.000 1.280 363 A HN 0.627 nan 8.150 nan 0.000 0.425 364 Q N 0.460 120.276 119.800 0.027 0.000 2.322 364 Q HA 0.520 4.860 4.340 0.000 0.000 0.256 364 Q C -0.344 175.674 176.000 0.030 0.000 0.960 364 Q CA -0.536 55.285 55.803 0.029 0.000 0.934 364 Q CB 1.527 30.280 28.738 0.026 0.000 1.200 364 Q HN 0.867 nan 8.270 nan 0.000 0.435 365 V N -0.206 119.729 119.914 0.034 0.000 3.141 365 V HA 0.818 4.938 4.120 0.000 0.000 0.312 365 V C -0.720 175.396 176.094 0.035 0.000 1.157 365 V CA -1.033 61.288 62.300 0.035 0.000 1.041 365 V CB 2.561 34.408 31.823 0.039 0.000 1.071 365 V HN 0.756 nan 8.190 nan 0.000 0.441 366 M N 1.982 121.602 119.600 0.033 0.000 2.373 366 M HA 0.805 5.285 4.480 0.000 0.000 0.290 366 M C -1.787 174.524 176.300 0.017 0.000 1.143 366 M CA -0.133 55.184 55.300 0.028 0.000 0.949 366 M CB 1.573 34.192 32.600 0.032 0.000 1.756 366 M HN 1.568 nan 8.290 nan 0.000 0.494 367 A N 2.437 125.256 122.820 -0.003 0.000 2.455 367 A HA 0.665 4.985 4.320 0.000 0.000 0.300 367 A C 0.469 177.971 177.584 -0.136 0.000 1.040 367 A CA 0.142 52.158 52.037 -0.035 0.000 0.697 367 A CB 1.120 20.120 19.000 0.001 0.000 1.265 367 A HN 0.959 nan 8.150 nan 0.000 0.407 368 T N -1.335 113.084 114.554 -0.225 0.000 3.014 368 T HA 0.014 4.364 4.350 0.000 0.000 0.263 368 T C 0.539 174.837 174.700 -0.670 0.000 1.078 368 T CA 1.106 62.862 62.100 -0.574 0.000 1.135 368 T CB -0.287 68.346 68.868 -0.390 0.000 0.895 368 T HN 0.667 nan 8.240 nan 0.000 0.480 369 D N 1.223 121.430 120.400 -0.322 0.000 2.390 369 D HA 0.005 4.646 4.640 0.000 0.000 0.249 369 D C 1.255 177.456 176.300 -0.166 0.000 1.144 369 D CA -0.315 53.546 54.000 -0.232 0.000 0.880 369 D CB 1.282 41.993 40.800 -0.149 0.000 1.182 369 D HN 0.101 nan 8.370 nan 0.000 0.451 370 L N 6.182 127.341 121.223 -0.108 0.000 2.021 370 L HA -0.245 4.095 4.340 0.000 0.000 0.215 370 L C 2.211 179.127 176.870 0.076 0.000 1.074 370 L CA 1.727 56.579 54.840 0.020 0.000 0.760 370 L CB -0.318 41.780 42.059 0.065 0.000 0.889 370 L HN 0.417 nan 8.230 nan 0.000 0.433 371 R N 0.017 120.540 120.500 0.039 0.000 2.090 371 R HA 0.072 4.412 4.340 0.000 0.000 0.228 371 R C 2.245 178.522 176.300 -0.038 0.000 1.110 371 R CA 1.267 57.393 56.100 0.044 0.000 0.973 371 R CB -1.507 28.802 30.300 0.015 0.000 0.869 371 R HN 0.550 nan 8.270 nan 0.000 0.440 372 A N 0.609 123.389 122.820 -0.067 0.000 1.898 372 A HA -0.144 4.176 4.320 0.000 0.000 0.216 372 A C 2.437 180.006 177.584 -0.024 0.000 1.181 372 A CA 1.879 53.878 52.037 -0.063 0.000 0.620 372 A CB -0.671 18.338 19.000 0.016 0.000 0.819 372 A HN 0.321 nan 8.150 nan 0.000 0.442 373 S N -0.422 115.261 115.700 -0.029 0.000 2.356 373 S HA -0.079 4.391 4.470 0.000 0.000 0.223 373 S C 2.213 176.794 174.600 -0.031 0.000 1.032 373 S CA 1.649 59.839 58.200 -0.016 0.000 1.005 373 S CB -0.499 62.692 63.200 -0.014 0.000 0.867 373 S HN 0.824 nan 8.310 nan 0.000 0.449 374 A N 0.611 123.382 122.820 -0.080 0.000 1.940 374 A HA -0.048 4.272 4.320 0.000 0.000 0.219 374 A C 2.385 179.874 177.584 -0.159 0.000 1.176 374 A CA 2.127 54.039 52.037 -0.209 0.000 0.631 374 A CB -1.066 17.689 19.000 -0.410 0.000 0.814 374 A HN 0.566 nan 8.150 nan 0.000 0.446 375 S N -0.127 115.512 115.700 -0.101 0.000 2.382 375 S HA -0.075 4.396 4.470 0.000 0.000 0.228 375 S C 1.754 176.330 174.600 -0.040 0.000 1.027 375 S CA 1.372 59.526 58.200 -0.076 0.000 0.991 375 S CB -0.418 62.743 63.200 -0.066 0.000 0.823 375 S HN 0.531 nan 8.310 nan 0.000 0.469 376 L N 0.884 122.099 121.223 -0.013 0.000 2.141 376 L HA -0.052 4.288 4.340 0.000 0.000 0.209 376 L C 2.269 179.138 176.870 -0.002 0.000 1.094 376 L CA 0.689 55.536 54.840 0.012 0.000 0.763 376 L CB -0.657 41.422 42.059 0.033 0.000 0.908 376 L HN 0.201 nan 8.230 nan 0.000 0.437 377 V N 0.176 120.077 119.914 -0.021 0.000 2.307 377 V HA -0.273 3.847 4.120 0.000 0.000 0.245 377 V C 2.418 178.469 176.094 -0.073 0.000 1.045 377 V CA 1.538 63.815 62.300 -0.038 0.000 1.024 377 V CB -0.335 31.440 31.823 -0.080 0.000 0.651 377 V HN 0.344 nan 8.190 nan 0.000 0.449 378 L N 0.064 121.230 121.223 -0.095 0.000 2.083 378 L HA -0.180 4.160 4.340 0.000 0.000 0.209 378 L C 2.743 179.580 176.870 -0.055 0.000 1.083 378 L CA 1.607 56.392 54.840 -0.090 0.000 0.752 378 L CB -0.845 41.148 42.059 -0.111 0.000 0.899 378 L HN 0.385 nan 8.230 nan 0.000 0.433 379 A N 0.393 123.191 122.820 -0.036 0.000 1.902 379 A HA -0.127 4.193 4.320 0.000 0.000 0.217 379 A C 2.408 179.983 177.584 -0.015 0.000 1.181 379 A CA 1.704 53.730 52.037 -0.018 0.000 0.623 379 A CB -1.192 17.809 19.000 0.001 0.000 0.818 379 A HN 0.444 nan 8.150 nan 0.000 0.443 380 G N -0.942 107.850 108.800 -0.012 0.000 2.422 380 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 380 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 380 G C 1.540 176.429 174.900 -0.018 0.000 1.146 380 G CA 1.288 46.384 45.100 -0.007 0.000 0.769 380 G HN 0.526 nan 8.290 nan 0.000 0.547 381 C N 0.774 120.054 119.300 -0.032 0.000 2.425 381 C HA -0.004 4.457 4.460 0.000 0.000 0.277 381 C C 2.679 177.654 174.990 -0.025 0.000 1.280 381 C CA 0.942 59.940 59.018 -0.034 0.000 1.744 381 C CB -0.936 26.778 27.740 -0.043 0.000 1.989 381 C HN 0.666 nan 8.230 nan 0.000 0.491 382 I N -0.994 119.562 120.570 -0.024 0.000 3.860 382 I HA 0.362 4.533 4.170 0.000 0.000 0.319 382 I C 1.073 177.180 176.117 -0.016 0.000 1.279 382 I CA -0.043 61.245 61.300 -0.021 0.000 1.220 382 I CB -0.408 37.578 38.000 -0.025 0.000 1.027 382 I HN 0.074 nan 8.210 nan 0.000 0.428 383 A N 1.733 124.545 122.820 -0.013 0.000 2.313 383 A HA 0.331 4.651 4.320 0.000 0.000 0.261 383 A C -0.053 177.527 177.584 -0.007 0.000 1.090 383 A CA -0.211 51.821 52.037 -0.009 0.000 0.807 383 A CB 0.318 19.316 19.000 -0.003 0.000 1.055 383 A HN 0.404 nan 8.150 nan 0.000 0.492 384 E N 0.131 120.328 120.200 -0.005 0.000 2.180 384 E HA 0.479 4.829 4.350 0.000 0.000 0.283 384 E C 0.686 177.287 176.600 0.001 0.000 1.061 384 E CA 1.321 57.720 56.400 -0.003 0.000 0.861 384 E CB -0.103 29.596 29.700 -0.003 0.000 1.056 384 E HN 1.623 nan 8.360 nan 0.000 0.407 385 G N 3.266 112.067 108.800 0.002 0.000 2.451 385 G HA2 -0.165 3.795 3.960 0.000 0.000 0.208 385 G HA3 -0.165 3.795 3.960 0.000 0.000 0.208 385 G C -0.631 174.274 174.900 0.007 0.000 1.248 385 G CA -0.362 44.741 45.100 0.005 0.000 0.989 385 G HN 0.637 nan 8.290 nan 0.000 0.559 386 T N 1.328 115.889 114.554 0.011 0.000 2.767 386 T HA 0.668 5.019 4.350 0.000 0.000 0.284 386 T C -0.161 174.552 174.700 0.020 0.000 0.973 386 T CA 0.267 62.377 62.100 0.016 0.000 0.996 386 T CB 1.540 70.419 68.868 0.018 0.000 0.927 386 T HN 0.734 nan 8.240 nan 0.000 0.456 387 T N 2.741 117.309 114.554 0.024 0.000 2.807 387 T HA 0.536 4.887 4.350 0.000 0.000 0.279 387 T C -0.467 174.261 174.700 0.046 0.000 0.993 387 T CA -0.533 61.585 62.100 0.031 0.000 0.970 387 T CB 1.300 70.184 68.868 0.026 0.000 0.950 387 T HN 0.331 nan 8.240 nan 0.000 0.441 388 V N 3.998 123.941 119.914 0.048 0.000 2.378 388 V HA 0.400 4.520 4.120 0.000 0.000 0.288 388 V C -0.258 175.872 176.094 0.061 0.000 1.016 388 V CA -0.747 61.588 62.300 0.059 0.000 0.840 388 V CB 1.636 33.486 31.823 0.045 0.000 0.994 388 V HN 0.715 nan 8.190 nan 0.000 0.431 389 V N 4.091 124.057 119.914 0.086 0.000 2.350 389 V HA 0.357 4.478 4.120 0.000 0.000 0.276 389 V C 0.000 176.119 176.094 0.041 0.000 1.028 389 V CA -0.411 61.934 62.300 0.076 0.000 0.860 389 V CB 1.557 33.453 31.823 0.121 0.000 0.990 389 V HN 0.876 nan 8.190 nan 0.000 0.453 390 D N 3.564 123.980 120.400 0.027 0.000 2.348 390 D HA 0.368 5.008 4.640 0.000 0.000 0.249 390 D C 0.688 176.995 176.300 0.011 0.000 1.110 390 D CA -0.375 53.633 54.000 0.014 0.000 0.967 390 D CB 0.628 41.445 40.800 0.029 0.000 1.139 390 D HN 0.489 nan 8.370 nan 0.000 0.466 391 R N 1.058 121.571 120.500 0.022 0.000 3.333 391 R HA -0.191 4.149 4.340 0.000 0.000 0.256 391 R C 0.911 177.159 176.300 -0.086 0.000 1.010 391 R CA 0.590 56.719 56.100 0.049 0.000 0.680 391 R CB -2.150 28.222 30.300 0.120 0.000 1.102 391 R HN 0.467 nan 8.270 nan 0.000 0.440 392 I N -2.597 117.889 120.570 -0.140 0.000 3.444 392 I HA -0.103 4.067 4.170 0.000 0.000 0.287 392 I C 1.924 177.935 176.117 -0.178 0.000 1.302 392 I CA 0.492 61.665 61.300 -0.212 0.000 1.368 392 I CB -0.662 37.026 38.000 -0.521 0.000 1.048 392 I HN 0.345 nan 8.210 nan 0.000 0.487 393 Y N -0.295 119.900 120.300 -0.176 0.000 2.333 393 Y HA -0.169 4.382 4.550 0.001 0.000 0.290 393 Y C 2.289 178.120 175.900 -0.114 0.000 1.144 393 Y CA 1.254 59.256 58.100 -0.165 0.000 1.228 393 Y CB -1.406 36.925 38.460 -0.214 0.000 0.985 393 Y HN 0.195 nan 8.280 nan 0.000 0.542 394 H N 0.803 119.462 119.070 -0.686 0.000 2.353 394 H HA -0.116 4.440 4.556 0.000 0.000 0.300 394 H C 2.263 177.528 175.328 -0.105 0.000 1.090 394 H CA 2.072 57.845 56.048 -0.458 0.000 1.327 394 H CB -0.153 29.330 29.762 -0.466 0.000 1.383 394 H HN 0.475 nan 8.280 nan 0.000 0.508 395 I N 0.757 121.372 120.570 0.075 0.000 2.202 395 I HA -0.219 3.951 4.170 0.000 0.000 0.242 395 I C 2.003 178.256 176.117 0.227 0.000 1.091 395 I CA 1.022 62.432 61.300 0.183 0.000 1.368 395 I CB -0.202 37.887 38.000 0.149 0.000 1.058 395 I HN 0.051 nan 8.210 nan 0.000 0.410 396 D N 0.901 121.393 120.400 0.154 0.000 2.190 396 D HA -0.207 4.433 4.640 0.000 0.000 0.200 396 D C 2.196 178.586 176.300 0.150 0.000 0.992 396 D CA 1.249 55.345 54.000 0.160 0.000 0.854 396 D CB -0.263 40.607 40.800 0.117 0.000 0.936 396 D HN 0.147 nan 8.370 nan 0.000 0.462 397 R N -0.497 120.085 120.500 0.137 0.000 2.236 397 R HA 0.138 4.478 4.340 0.000 0.000 0.208 397 R C 1.935 178.290 176.300 0.091 0.000 1.036 397 R CA 0.856 57.024 56.100 0.113 0.000 1.001 397 R CB -0.153 30.217 30.300 0.117 0.000 0.896 397 R HN 0.219 nan 8.270 nan 0.000 0.464 398 G N -2.586 106.283 108.800 0.114 0.000 2.944 398 G HA2 0.071 4.031 3.960 0.000 0.000 0.223 398 G HA3 0.071 4.031 3.960 0.000 0.000 0.223 398 G C -0.489 174.334 174.900 -0.129 0.000 1.071 398 G CA -0.043 45.057 45.100 0.000 0.000 0.806 398 G HN 0.088 nan 8.290 nan 0.000 0.538 399 Y N 0.282 120.622 120.300 0.066 0.000 2.425 399 Y HA 0.478 5.029 4.550 0.000 0.000 0.344 399 Y C -0.198 175.761 175.900 0.098 0.000 0.969 399 Y CA -1.261 56.888 58.100 0.082 0.000 1.052 399 Y CB 2.018 40.527 38.460 0.081 0.000 1.215 399 Y HN -0.034 nan 8.280 nan 0.000 0.451 400 E N 4.899 125.240 120.200 0.235 0.000 2.105 400 E HA 0.205 4.555 4.350 0.000 0.000 0.285 400 E C -0.223 176.492 176.600 0.191 0.000 1.055 400 E CA -0.505 55.998 56.400 0.171 0.000 0.843 400 E CB 0.316 30.084 29.700 0.113 0.000 1.067 400 E HN 0.703 nan 8.360 nan 0.000 0.398 401 R N 3.639 124.243 120.500 0.173 0.000 3.158 401 R HA -0.237 4.103 4.340 0.000 0.000 0.244 401 R C 0.333 176.729 176.300 0.160 0.000 0.900 401 R CA 0.603 56.794 56.100 0.152 0.000 0.618 401 R CB -2.499 27.862 30.300 0.103 0.000 1.061 401 R HN 0.770 nan 8.270 nan 0.000 0.471 402 I N 0.546 121.231 120.570 0.192 0.000 2.454 402 I HA -0.275 3.895 4.170 0.000 0.000 0.254 402 I C 1.753 177.885 176.117 0.025 0.000 1.156 402 I CA 1.892 63.287 61.300 0.158 0.000 1.433 402 I CB 0.115 38.120 38.000 0.008 0.000 1.082 402 I HN 0.465 nan 8.210 nan 0.000 0.432 403 E N 0.773 120.947 120.200 -0.043 0.000 2.038 403 E HA -0.252 4.098 4.350 0.000 0.000 0.195 403 E C 1.832 178.391 176.600 -0.067 0.000 1.000 403 E CA 1.713 58.008 56.400 -0.175 0.000 0.803 403 E CB -0.289 29.363 29.700 -0.079 0.000 0.750 403 E HN 0.485 nan 8.360 nan 0.000 0.448 404 D N 0.656 121.056 120.400 -0.000 0.000 2.117 404 D HA -0.128 4.512 4.640 0.000 0.000 0.197 404 D C 1.732 178.021 176.300 -0.019 0.000 0.987 404 D CA 1.042 55.041 54.000 -0.002 0.000 0.829 404 D CB -0.092 40.718 40.800 0.017 0.000 0.961 404 D HN 0.159 nan 8.370 nan 0.000 0.460 405 K N 0.326 120.726 120.400 -0.001 0.000 2.057 405 K HA -0.037 4.284 4.320 0.000 0.000 0.206 405 K C 2.396 178.975 176.600 -0.036 0.000 1.050 405 K CA 0.529 56.776 56.287 -0.067 0.000 0.935 405 K CB -0.101 32.345 32.500 -0.091 0.000 0.715 405 K HN 0.120 nan 8.250 nan 0.000 0.439 406 L N 0.532 121.793 121.223 0.062 0.000 2.093 406 L HA -0.134 4.206 4.340 0.000 0.000 0.208 406 L C 2.716 179.574 176.870 -0.019 0.000 1.085 406 L CA 1.005 55.878 54.840 0.056 0.000 0.755 406 L CB -0.314 41.742 42.059 -0.005 0.000 0.904 406 L HN 0.176 nan 8.230 nan 0.000 0.435 407 R N 0.526 120.999 120.500 -0.044 0.000 2.096 407 R HA -0.165 4.176 4.340 0.000 0.000 0.235 407 R C 2.165 178.442 176.300 -0.038 0.000 1.127 407 R CA 1.402 57.475 56.100 -0.044 0.000 0.968 407 R CB -0.202 30.073 30.300 -0.042 0.000 0.861 407 R HN 0.325 nan 8.270 nan 0.000 0.440 408 A N 0.365 123.158 122.820 -0.045 0.000 2.168 408 A HA 0.004 4.325 4.320 0.000 0.000 0.215 408 A C 1.787 179.338 177.584 -0.054 0.000 1.152 408 A CA 0.693 52.699 52.037 -0.052 0.000 0.716 408 A CB -0.116 18.843 19.000 -0.068 0.000 0.794 408 A HN 0.356 nan 8.150 nan 0.000 0.465 409 L N -1.902 119.293 121.223 -0.047 0.000 2.607 409 L HA 0.271 4.611 4.340 0.000 0.000 0.228 409 L C 1.566 178.423 176.870 -0.023 0.000 1.123 409 L CA 0.604 55.423 54.840 -0.034 0.000 0.890 409 L CB 0.237 42.290 42.059 -0.010 0.000 1.103 409 L HN 0.532 nan 8.230 nan 0.000 0.468 410 G N -0.263 108.522 108.800 -0.026 0.000 2.192 410 G HA2 -0.193 3.767 3.960 0.000 0.000 0.193 410 G HA3 -0.193 3.767 3.960 0.000 0.000 0.193 410 G C 0.389 175.274 174.900 -0.024 0.000 0.999 410 G CA -0.171 44.915 45.100 -0.023 0.000 0.659 410 G HN 0.389 nan 8.290 nan 0.000 0.503 411 A N 0.117 122.919 122.820 -0.029 0.000 2.445 411 A HA 0.564 4.885 4.320 0.000 0.000 0.242 411 A C 0.462 178.021 177.584 -0.042 0.000 1.075 411 A CA 0.395 52.408 52.037 -0.040 0.000 0.777 411 A CB 0.355 19.320 19.000 -0.058 0.000 1.013 411 A HN 0.570 nan 8.150 nan 0.000 0.493 412 N N 1.591 120.268 118.700 -0.039 0.000 2.609 412 N HA 0.421 5.162 4.740 0.000 0.000 0.234 412 N C -1.372 174.115 175.510 -0.039 0.000 1.001 412 N CA -0.106 52.926 53.050 -0.030 0.000 0.926 412 N CB 0.463 38.940 38.487 -0.017 0.000 1.130 412 N HN 0.657 nan 8.380 nan 0.000 0.510 413 I N 1.098 121.637 120.570 -0.053 0.000 2.686 413 I HA 0.455 4.626 4.170 0.000 0.000 0.295 413 I C -1.270 174.836 176.117 -0.019 0.000 1.114 413 I CA -0.676 60.581 61.300 -0.073 0.000 1.038 413 I CB 2.175 40.051 38.000 -0.207 0.000 1.238 413 I HN 0.403 nan 8.210 nan 0.000 0.420 414 E N 6.859 127.092 120.200 0.055 0.000 2.292 414 E HA 0.359 4.710 4.350 0.000 0.000 0.272 414 E C -1.441 175.307 176.600 0.246 0.000 0.881 414 E CA -0.944 55.523 56.400 0.111 0.000 0.754 414 E CB 1.814 31.559 29.700 0.075 0.000 1.201 414 E HN 0.637 nan 8.360 nan 0.000 0.425 415 R N 3.710 124.368 120.500 0.263 0.000 2.234 415 R HA 0.334 4.674 4.340 0.000 0.000 0.324 415 R C -0.701 175.664 176.300 0.108 0.000 1.054 415 R CA -0.416 55.840 56.100 0.260 0.000 0.912 415 R CB 0.755 31.188 30.300 0.221 0.000 1.030 415 R HN 0.356 nan 8.270 nan 0.000 0.455 416 V N 1.986 121.936 119.914 0.059 0.000 2.555 416 V HA 0.509 4.629 4.120 0.000 0.000 0.302 416 V C -0.730 175.363 176.094 -0.002 0.000 1.038 416 V CA -1.151 61.167 62.300 0.031 0.000 0.887 416 V CB 1.841 33.686 31.823 0.037 0.000 0.991 416 V HN 0.606 nan 8.190 nan 0.000 0.434 417 K N 3.521 123.921 120.400 0.001 0.000 2.267 417 K HA 0.443 4.763 4.320 0.000 0.000 0.282 417 K C 0.694 177.289 176.600 -0.008 0.000 1.078 417 K CA 0.489 56.770 56.287 -0.010 0.000 0.903 417 K CB 0.702 33.198 32.500 -0.006 0.000 1.111 417 K HN 1.633 nan 8.250 nan 0.000 0.475 418 G N 4.215 113.007 108.800 -0.013 0.000 2.415 418 G HA2 -0.314 3.646 3.960 0.000 0.000 0.189 418 G HA3 -0.314 3.646 3.960 0.000 0.000 0.189 418 G C 0.206 175.106 174.900 -0.000 0.000 0.317 418 G CA 0.991 46.087 45.100 -0.007 0.000 0.991 418 G HN 0.890 nan 8.290 nan 0.000 0.415 419 E N 0.000 120.202 120.200 0.004 0.000 2.725 419 E HA 0.000 4.350 4.350 0.000 0.000 0.291 419 E CA 0.000 56.405 56.400 0.008 0.000 0.976 419 E CB 0.000 29.705 29.700 0.008 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440