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 3ikl_1_B DATA FIRST_RESID 67 DATA SEQUENCE EALLEICQRR HFLSGSKQQL SRDSLLSGCH PGFGPLGVEL RKNLAAEWWT DATA SEQUENCE SVVVFREQVF PVDALHHKPG PLLPGDSAFR XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXGGRENLL HGALEHYVNC LDLVNKRLPY GLAQIGVCFH DATA SEQUENCE PVXXXXXXXX XXKSIGEKTE ASLVWFTPPR TSNQWLDFWL RHRLQWWRKF DATA SEQUENCE AMSPSNFSSS DCQDEEGRKG NKLYYNFPWG KELIETLWNL GDHELLHMYP DATA SEQUENCE GNVSKLHGRD GRKNVVPCVL SVNGDLDRGM LAYLYDSFQX XXXXXXXXXX DATA SEQUENCE XHRKVLKLHP CLAPIKVALD VGRGPTLELR QVCQGLFNEL LENGISVWPG DATA SEQUENCE YLETMQSSLE QLYSKYDEMS ILFTVLVTET TLENGLIHLR SRDTTMKEMM DATA SEQUENCE HISKLKDFLI KYISSAKNV 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 67 E HA 0.000 nan 4.350 nan 0.000 0.291 67 E C 0.000 176.642 176.600 0.071 0.000 1.382 67 E CA 0.000 56.437 56.400 0.062 0.000 0.976 67 E CB 0.000 29.752 29.700 0.087 0.000 0.812 68 A N 0.601 123.474 122.820 0.089 0.000 2.663 68 A HA -0.360 3.960 4.320 -0.000 0.000 0.252 68 A C 1.940 179.569 177.584 0.075 0.000 1.571 68 A CA 3.249 55.362 52.037 0.126 0.000 1.056 68 A CB -1.579 17.569 19.000 0.247 0.000 0.500 68 A HN 1.193 nan 8.150 nan 0.000 0.435 69 L N -1.210 120.092 121.223 0.132 0.000 2.026 69 L HA -0.254 4.086 4.340 -0.000 0.000 0.231 69 L C 2.409 179.174 176.870 -0.175 0.000 1.095 69 L CA 2.736 57.470 54.840 -0.177 0.000 0.810 69 L CB -0.633 41.321 42.059 -0.175 0.000 0.909 69 L HN 0.641 nan 8.230 nan 0.000 0.444 70 L N -0.226 120.942 121.223 -0.091 0.000 1.965 70 L HA -0.331 4.009 4.340 -0.000 0.000 0.226 70 L C 2.618 179.462 176.870 -0.042 0.000 1.083 70 L CA 2.586 57.397 54.840 -0.048 0.000 0.790 70 L CB -1.488 40.583 42.059 0.020 0.000 0.898 70 L HN 0.622 nan 8.230 nan 0.000 0.439 71 E N 0.004 120.188 120.200 -0.028 0.000 2.164 71 E HA -0.286 4.064 4.350 -0.000 0.000 0.206 71 E C 2.220 178.791 176.600 -0.049 0.000 1.032 71 E CA 2.294 58.676 56.400 -0.030 0.000 0.832 71 E CB -0.255 29.432 29.700 -0.022 0.000 0.742 71 E HN 0.673 nan 8.360 nan 0.000 0.460 72 I N 0.293 120.817 120.570 -0.078 0.000 2.179 72 I HA -0.346 3.824 4.170 -0.000 0.000 0.242 72 I C 2.684 178.787 176.117 -0.024 0.000 1.088 72 I CA 1.160 62.406 61.300 -0.090 0.000 1.357 72 I CB -0.548 37.341 38.000 -0.185 0.000 1.051 72 I HN 0.176 nan 8.210 nan 0.000 0.409 73 C N 0.490 119.784 119.300 -0.010 0.000 2.399 73 C HA -0.164 4.296 4.460 -0.000 0.000 0.296 73 C C 2.594 177.678 174.990 0.156 0.000 1.415 73 C CA 0.835 59.930 59.018 0.128 0.000 1.798 73 C CB -1.710 26.047 27.740 0.027 0.000 1.802 73 C HN 0.616 nan 8.230 nan 0.000 0.549 74 Q N 0.717 120.537 119.800 0.034 0.000 2.388 74 Q HA 0.016 4.356 4.340 -0.000 0.000 0.204 74 Q C 2.482 178.385 176.000 -0.162 0.000 0.946 74 Q CA 0.058 55.853 55.803 -0.013 0.000 0.880 74 Q CB -0.346 28.379 28.738 -0.022 0.000 0.997 74 Q HN 0.543 nan 8.270 nan 0.000 0.552 75 R N -0.067 120.338 120.500 -0.157 0.000 2.170 75 R HA -0.070 4.270 4.340 -0.000 0.000 0.242 75 R C 0.813 176.921 176.300 -0.320 0.000 1.145 75 R CA 1.107 57.070 56.100 -0.229 0.000 0.984 75 R CB 0.229 30.449 30.300 -0.134 0.000 0.869 75 R HN 0.079 nan 8.270 nan 0.000 0.455 76 R N -0.015 120.357 120.500 -0.214 0.000 2.609 76 R HA 0.093 4.433 4.340 -0.000 0.000 0.326 76 R C -0.706 175.467 176.300 -0.212 0.000 1.090 76 R CA -0.315 55.663 56.100 -0.203 0.000 1.072 76 R CB -0.391 29.865 30.300 -0.074 0.000 1.330 76 R HN 0.245 nan 8.270 nan 0.000 0.572 77 H N 0.008 119.027 119.070 -0.084 0.000 2.499 77 H HA -0.220 4.336 4.556 -0.000 0.000 0.321 77 H C 0.239 175.500 175.328 -0.111 0.000 1.026 77 H CA 0.644 56.650 56.048 -0.069 0.000 1.077 77 H CB -1.285 28.426 29.762 -0.084 0.000 1.612 77 H HN 0.192 nan 8.280 nan 0.000 0.374 78 F N -0.493 119.541 119.950 0.140 0.000 2.653 78 F HA 0.188 4.715 4.527 -0.000 0.000 0.288 78 F C 0.961 176.920 175.800 0.266 0.000 1.121 78 F CA 0.276 58.380 58.000 0.173 0.000 1.384 78 F CB 0.754 39.820 39.000 0.110 0.000 1.115 78 F HN 0.099 nan 8.300 nan 0.000 0.599 79 L N -1.199 120.237 121.223 0.355 0.000 2.283 79 L HA 0.459 4.799 4.340 -0.000 0.000 0.259 79 L C -0.328 176.639 176.870 0.160 0.000 1.027 79 L CA -0.623 54.343 54.840 0.211 0.000 0.828 79 L CB 1.407 43.531 42.059 0.109 0.000 1.380 79 L HN -0.322 nan 8.230 nan 0.000 0.425 80 S N -0.470 115.284 115.700 0.089 0.000 2.519 80 S HA 0.880 5.350 4.470 -0.000 0.000 0.309 80 S C -0.338 174.287 174.600 0.042 0.000 1.100 80 S CA 0.223 58.475 58.200 0.087 0.000 1.059 80 S CB 1.306 64.547 63.200 0.069 0.000 1.008 80 S HN 1.144 nan 8.310 nan 0.000 0.478 81 G N 2.101 110.927 108.800 0.044 0.000 2.362 81 G HA2 0.148 4.108 3.960 -0.000 0.000 0.656 81 G HA3 0.148 4.108 3.960 -0.000 0.000 0.656 81 G C -0.462 174.446 174.900 0.013 0.000 1.376 81 G CA -0.295 44.817 45.100 0.020 0.000 0.971 81 G HN 0.985 nan 8.290 nan 0.000 0.636 82 S N -0.911 114.792 115.700 0.005 0.000 2.617 82 S HA 0.348 4.818 4.470 -0.000 0.000 0.259 82 S C 1.722 176.319 174.600 -0.006 0.000 1.301 82 S CA 0.732 58.932 58.200 -0.001 0.000 0.984 82 S CB 0.993 64.191 63.200 -0.003 0.000 0.954 82 S HN 1.008 nan 8.310 nan 0.000 0.572 83 K N 0.280 120.674 120.400 -0.009 0.000 2.520 83 K HA -0.094 4.226 4.320 -0.000 0.000 0.197 83 K C 1.531 178.123 176.600 -0.014 0.000 1.043 83 K CA 1.023 57.304 56.287 -0.011 0.000 0.944 83 K CB -0.016 32.478 32.500 -0.011 0.000 0.770 83 K HN 0.454 nan 8.250 nan 0.000 0.480 84 Q N 0.560 120.352 119.800 -0.013 0.000 2.019 84 Q HA -0.121 4.219 4.340 -0.000 0.000 0.195 84 Q C 2.127 178.117 176.000 -0.017 0.000 0.981 84 Q CA 1.245 57.039 55.803 -0.016 0.000 0.832 84 Q CB -0.683 28.047 28.738 -0.013 0.000 0.902 84 Q HN 0.458 nan 8.270 nan 0.000 0.461 85 Q N 0.601 120.393 119.800 -0.013 0.000 2.118 85 Q HA -0.162 4.178 4.340 -0.000 0.000 0.211 85 Q C 0.371 176.365 176.000 -0.010 0.000 0.998 85 Q CA 0.947 56.744 55.803 -0.011 0.000 0.872 85 Q CB -0.523 28.210 28.738 -0.007 0.000 0.925 85 Q HN 0.198 nan 8.270 nan 0.000 0.414 86 L N 2.430 123.645 121.223 -0.012 0.000 2.315 86 L HA 0.264 4.604 4.340 -0.000 0.000 0.283 86 L C -0.035 176.813 176.870 -0.036 0.000 1.089 86 L CA 0.432 55.259 54.840 -0.022 0.000 0.833 86 L CB 0.278 42.328 42.059 -0.015 0.000 1.170 86 L HN 0.365 nan 8.230 nan 0.000 0.442 87 S N 2.664 118.328 115.700 -0.060 0.000 2.551 87 S HA 0.366 4.836 4.470 -0.000 0.000 0.325 87 S C 0.298 174.807 174.600 -0.151 0.000 0.963 87 S CA -0.941 57.204 58.200 -0.091 0.000 0.876 87 S CB 1.458 64.613 63.200 -0.075 0.000 1.132 87 S HN 0.655 nan 8.310 nan 0.000 0.458 88 R N 2.513 122.867 120.500 -0.243 0.000 3.055 88 R HA -0.345 3.995 4.340 -0.000 0.000 0.544 88 R C 0.909 177.047 176.300 -0.270 0.000 0.696 88 R CA 2.436 58.298 56.100 -0.396 0.000 0.418 88 R CB -2.361 27.598 30.300 -0.569 0.000 0.596 88 R HN 0.599 nan 8.270 nan 0.000 0.254 89 D N -0.110 120.152 120.400 -0.230 0.000 2.412 89 D HA -0.231 4.409 4.640 -0.000 0.000 0.191 89 D C 2.025 178.277 176.300 -0.080 0.000 1.019 89 D CA 2.700 56.618 54.000 -0.138 0.000 0.866 89 D CB -0.658 40.081 40.800 -0.102 0.000 0.966 89 D HN 0.473 nan 8.370 nan 0.000 0.459 90 S N -0.576 115.086 115.700 -0.062 0.000 2.380 90 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 90 S C 1.738 176.356 174.600 0.030 0.000 1.043 90 S CA 0.706 58.901 58.200 -0.008 0.000 1.038 90 S CB -0.143 63.053 63.200 -0.006 0.000 0.872 90 S HN 0.166 nan 8.310 nan 0.000 0.456 91 L N 0.957 122.149 121.223 -0.052 0.000 1.995 91 L HA 0.115 4.455 4.340 -0.000 0.000 0.206 91 L C 2.331 179.184 176.870 -0.029 0.000 1.098 91 L CA 1.282 56.067 54.840 -0.093 0.000 0.762 91 L CB -1.897 40.057 42.059 -0.175 0.000 0.900 91 L HN 0.279 nan 8.230 nan 0.000 0.441 92 L N 0.461 121.633 121.223 -0.086 0.000 2.095 92 L HA -0.315 4.025 4.340 -0.000 0.000 0.229 92 L C 2.135 179.017 176.870 0.020 0.000 1.097 92 L CA 2.089 56.906 54.840 -0.040 0.000 0.813 92 L CB -0.913 41.095 42.059 -0.085 0.000 0.907 92 L HN 0.508 nan 8.230 nan 0.000 0.445 93 S N 0.374 116.083 115.700 0.016 0.000 2.942 93 S HA 0.161 4.631 4.470 -0.000 0.000 0.244 93 S C 1.266 175.919 174.600 0.089 0.000 1.011 93 S CA 0.058 58.284 58.200 0.044 0.000 1.102 93 S CB -0.889 62.328 63.200 0.028 0.000 0.812 93 S HN 0.584 nan 8.310 nan 0.000 0.486 94 G N -0.053 108.827 108.800 0.133 0.000 2.451 94 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.296 94 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.296 94 G C 0.636 175.611 174.900 0.125 0.000 0.922 94 G CA 0.357 45.573 45.100 0.193 0.000 1.074 94 G HN 0.669 nan 8.290 nan 0.000 0.509 95 C N 0.162 119.550 119.300 0.146 0.000 2.800 95 C HA 0.264 4.724 4.460 -0.000 0.000 0.379 95 C C 1.632 176.592 174.990 -0.049 0.000 1.304 95 C CA 0.336 59.372 59.018 0.030 0.000 1.960 95 C CB -0.489 27.272 27.740 0.034 0.000 2.599 95 C HN 0.845 nan 8.230 nan 0.000 0.578 96 H N 2.140 121.164 119.070 -0.078 0.000 3.144 96 H HA -0.046 4.510 4.556 -0.000 0.000 0.336 96 H C -1.572 173.676 175.328 -0.133 0.000 1.065 96 H CA 0.023 55.996 56.048 -0.124 0.000 1.338 96 H CB -0.812 28.832 29.762 -0.196 0.000 1.251 96 H HN 0.293 nan 8.280 nan 0.000 0.602 97 P HA 0.067 nan 4.420 nan 0.000 0.223 97 P C 0.625 177.770 177.300 -0.259 0.000 1.151 97 P CA 1.548 64.530 63.100 -0.196 0.000 0.787 97 P CB 0.381 32.028 31.700 -0.087 0.000 0.788 98 G N -1.304 107.292 108.800 -0.341 0.000 2.356 98 G HA2 0.317 4.277 3.960 -0.000 0.000 0.288 98 G HA3 0.317 4.277 3.960 -0.000 0.000 0.288 98 G C -1.824 172.871 174.900 -0.341 0.000 1.302 98 G CA -0.967 43.951 45.100 -0.303 0.000 0.887 98 G HN -0.006 nan 8.290 nan 0.000 0.521 99 F N 0.214 120.268 119.950 0.173 0.000 2.556 99 F HA 0.735 5.262 4.527 -0.000 0.000 0.327 99 F C 1.112 176.992 175.800 0.133 0.000 1.059 99 F CA 0.013 58.124 58.000 0.185 0.000 0.953 99 F CB 1.991 41.109 39.000 0.196 0.000 1.227 99 F HN 0.766 nan 8.300 nan 0.000 0.478 100 G N 0.382 109.387 108.800 0.343 0.000 2.588 100 G HA2 0.377 4.337 3.960 -0.000 0.000 0.281 100 G HA3 0.377 4.337 3.960 -0.000 0.000 0.281 100 G C -2.227 172.760 174.900 0.145 0.000 1.236 100 G CA -1.440 43.780 45.100 0.200 0.000 0.969 100 G HN 0.415 nan 8.290 nan 0.000 0.504 101 P HA -0.034 nan 4.420 nan 0.000 0.226 101 P C 1.440 178.755 177.300 0.024 0.000 1.146 101 P CA 0.531 63.660 63.100 0.049 0.000 0.773 101 P CB 0.177 31.900 31.700 0.038 0.000 0.772 102 L N -1.568 119.624 121.223 -0.052 0.000 2.189 102 L HA 0.181 4.521 4.340 -0.000 0.000 0.199 102 L C 2.658 179.571 176.870 0.072 0.000 1.074 102 L CA 1.657 56.382 54.840 -0.191 0.000 0.783 102 L CB -1.835 39.712 42.059 -0.853 0.000 0.955 102 L HN -0.062 nan 8.230 nan 0.000 0.460 103 G N -0.078 108.889 108.800 0.278 0.000 2.556 103 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.220 103 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.220 103 G C 1.504 176.453 174.900 0.082 0.000 1.156 103 G CA 1.498 46.849 45.100 0.419 0.000 0.766 103 G HN 0.187 nan 8.290 nan 0.000 0.583 104 V N 0.782 120.744 119.914 0.080 0.000 2.266 104 V HA -0.254 3.866 4.120 -0.000 0.000 0.234 104 V C 2.641 178.739 176.094 0.006 0.000 1.008 104 V CA 2.342 64.650 62.300 0.013 0.000 0.999 104 V CB -0.699 31.158 31.823 0.057 0.000 0.650 104 V HN 0.353 nan 8.190 nan 0.000 0.477 105 E N -0.360 119.863 120.200 0.039 0.000 2.257 105 E HA -0.333 4.017 4.350 -0.000 0.000 0.229 105 E C 1.968 178.593 176.600 0.041 0.000 1.089 105 E CA 2.155 58.581 56.400 0.043 0.000 0.947 105 E CB -0.947 28.792 29.700 0.065 0.000 0.808 105 E HN 0.463 nan 8.360 nan 0.000 0.471 106 L N 1.126 122.400 121.223 0.086 0.000 2.042 106 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 106 L C 2.599 179.465 176.870 -0.006 0.000 1.076 106 L CA 2.454 57.337 54.840 0.072 0.000 0.749 106 L CB -0.549 41.606 42.059 0.160 0.000 0.893 106 L HN 0.130 nan 8.230 nan 0.000 0.432 107 R N -0.143 120.331 120.500 -0.043 0.000 2.066 107 R HA -0.187 4.152 4.340 -0.000 0.000 0.232 107 R C 2.380 178.638 176.300 -0.071 0.000 1.131 107 R CA 2.084 58.129 56.100 -0.092 0.000 0.955 107 R CB -0.675 29.499 30.300 -0.209 0.000 0.851 107 R HN 0.373 nan 8.270 nan 0.000 0.432 108 K N -0.177 120.190 120.400 -0.056 0.000 2.057 108 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 108 K C 1.408 177.988 176.600 -0.034 0.000 1.049 108 K CA 1.916 58.175 56.287 -0.046 0.000 0.931 108 K CB -0.097 32.387 32.500 -0.027 0.000 0.714 108 K HN 0.244 nan 8.250 nan 0.000 0.440 109 N N 0.881 119.565 118.700 -0.027 0.000 2.106 109 N HA -0.148 4.592 4.740 -0.000 0.000 0.188 109 N C 1.531 177.006 175.510 -0.059 0.000 1.029 109 N CA 0.756 53.788 53.050 -0.030 0.000 0.848 109 N CB -0.305 38.165 38.487 -0.028 0.000 1.007 109 N HN 0.068 nan 8.380 nan 0.000 0.423 110 L N 0.752 121.918 121.223 -0.096 0.000 2.187 110 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 110 L C 1.843 178.749 176.870 0.060 0.000 1.100 110 L CA 1.232 56.011 54.840 -0.102 0.000 0.765 110 L CB -0.934 41.087 42.059 -0.064 0.000 0.904 110 L HN 0.174 nan 8.230 nan 0.000 0.437 111 A N -0.613 122.210 122.820 0.006 0.000 1.828 111 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 111 A C 2.437 180.102 177.584 0.137 0.000 1.203 111 A CA 1.966 54.000 52.037 -0.005 0.000 0.614 111 A CB -1.378 17.573 19.000 -0.081 0.000 0.844 111 A HN 0.488 nan 8.150 nan 0.000 0.445 112 A N -0.757 122.114 122.820 0.084 0.000 1.933 112 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 112 A C 1.893 179.639 177.584 0.270 0.000 1.175 112 A CA 2.209 54.337 52.037 0.152 0.000 0.628 112 A CB -0.545 18.485 19.000 0.051 0.000 0.814 112 A HN 0.530 nan 8.150 nan 0.000 0.444 113 E N -1.151 119.171 120.200 0.203 0.000 2.333 113 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 113 E C 1.392 178.297 176.600 0.509 0.000 1.010 113 E CA 1.300 57.832 56.400 0.220 0.000 0.841 113 E CB -0.383 29.283 29.700 -0.057 0.000 0.757 113 E HN 0.775 nan 8.360 nan 0.000 0.508 114 W N -0.756 120.724 121.300 0.300 0.000 2.720 114 W HA 0.024 4.684 4.660 -0.000 0.000 0.301 114 W C 2.069 178.638 176.519 0.085 0.000 1.097 114 W CA 0.943 58.364 57.345 0.126 0.000 1.573 114 W CB -1.051 28.297 29.460 -0.187 0.000 1.160 114 W HN 0.141 nan 8.180 nan 0.000 0.520 115 W N 1.873 123.400 121.300 0.379 0.000 2.296 115 W HA -0.291 4.369 4.660 0.000 0.000 0.296 115 W C 1.661 178.128 176.519 -0.087 0.000 1.220 115 W CA 2.783 60.228 57.345 0.166 0.000 1.223 115 W CB -0.795 28.787 29.460 0.203 0.000 1.139 115 W HN 0.090 nan 8.180 nan 0.000 0.534 116 T N -2.852 111.811 114.554 0.182 0.000 3.144 116 T HA 0.060 4.410 4.350 -0.000 0.000 0.249 116 T C 1.356 175.968 174.700 -0.146 0.000 1.089 116 T CA 0.853 62.907 62.100 -0.076 0.000 0.989 116 T CB -0.019 68.895 68.868 0.077 0.000 0.992 116 T HN 0.063 nan 8.240 nan 0.000 0.540 117 S N -0.797 114.855 115.700 -0.080 0.000 2.603 117 S HA 0.403 4.873 4.470 -0.000 0.000 0.232 117 S C 0.965 175.487 174.600 -0.130 0.000 1.016 117 S CA 0.242 58.454 58.200 0.021 0.000 0.976 117 S CB 0.481 63.821 63.200 0.232 0.000 0.921 117 S HN 0.404 nan 8.310 nan 0.000 0.516 118 V N -0.477 119.196 119.914 -0.401 0.000 3.930 118 V HA 0.270 4.390 4.120 -0.000 0.000 0.172 118 V C 1.492 177.266 176.094 -0.534 0.000 1.399 118 V CA 0.813 62.828 62.300 -0.474 0.000 1.191 118 V CB 0.039 31.329 31.823 -0.890 0.000 1.204 118 V HN 0.166 nan 8.190 nan 0.000 0.584 119 V N 1.086 120.546 119.914 -0.757 0.000 2.358 119 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 119 V C 2.383 178.018 176.094 -0.765 0.000 1.047 119 V CA 2.318 64.063 62.300 -0.926 0.000 1.035 119 V CB -0.204 30.507 31.823 -1.852 0.000 0.658 119 V HN 0.461 nan 8.190 nan 0.000 0.452 120 V N -0.635 118.822 119.914 -0.762 0.000 2.244 120 V HA -0.187 3.933 4.120 -0.000 0.000 0.235 120 V C 1.391 177.234 176.094 -0.419 0.000 1.026 120 V CA 1.401 63.329 62.300 -0.619 0.000 0.990 120 V CB -0.667 30.598 31.823 -0.931 0.000 0.640 120 V HN 0.370 nan 8.190 nan 0.000 0.463 121 F N 0.614 120.504 119.950 -0.099 0.000 2.605 121 F HA 0.067 4.594 4.527 -0.000 0.000 0.299 121 F C 1.482 177.221 175.800 -0.101 0.000 1.272 121 F CA 0.517 58.476 58.000 -0.069 0.000 1.332 121 F CB -0.314 38.663 39.000 -0.037 0.000 1.215 121 F HN 0.411 nan 8.300 nan 0.000 0.556 122 R N -0.750 119.841 120.500 0.152 0.000 3.322 122 R HA -0.218 4.122 4.340 -0.000 0.000 0.253 122 R C -1.081 175.196 176.300 -0.039 0.000 0.987 122 R CA 0.319 56.444 56.100 0.042 0.000 0.666 122 R CB -2.248 28.052 30.300 -0.001 0.000 1.072 122 R HN 0.494 nan 8.270 nan 0.000 0.447 123 E N 1.945 122.122 120.200 -0.037 0.000 2.175 123 E HA -0.100 4.250 4.350 -0.000 0.000 0.247 123 E C 0.389 176.877 176.600 -0.185 0.000 1.259 123 E CA 0.908 57.218 56.400 -0.150 0.000 0.969 123 E CB 0.287 29.972 29.700 -0.024 0.000 1.051 123 E HN 0.750 nan 8.360 nan 0.000 0.448 124 Q N -0.066 119.484 119.800 -0.416 0.000 1.720 124 Q HA 0.179 4.519 4.340 -0.000 0.000 0.164 124 Q C -0.548 175.215 176.000 -0.394 0.000 0.781 124 Q CA -0.139 55.507 55.803 -0.261 0.000 0.818 124 Q CB 0.367 29.140 28.738 0.058 0.000 1.228 124 Q HN 0.065 nan 8.270 nan 0.000 0.376 125 V N 1.998 121.448 119.914 -0.773 0.000 2.443 125 V HA 0.672 4.792 4.120 -0.000 0.000 0.293 125 V C -1.149 174.487 176.094 -0.764 0.000 1.021 125 V CA -0.493 61.534 62.300 -0.456 0.000 0.848 125 V CB 0.834 32.515 31.823 -0.238 0.000 0.998 125 V HN 0.217 nan 8.190 nan 0.000 0.424 126 F N 5.369 125.374 119.950 0.092 0.000 2.579 126 F HA 0.698 5.225 4.527 -0.000 0.000 0.324 126 F C -2.244 173.596 175.800 0.067 0.000 1.058 126 F CA -2.882 55.154 58.000 0.059 0.000 0.944 126 F CB 1.791 40.860 39.000 0.114 0.000 1.245 126 F HN 0.252 nan 8.300 nan 0.000 0.477 127 P HA 0.164 nan 4.420 nan 0.000 0.276 127 P C -0.825 176.633 177.300 0.263 0.000 1.230 127 P CA 0.039 63.378 63.100 0.398 0.000 0.776 127 P CB 2.176 34.210 31.700 0.557 0.000 0.888 128 V N 1.998 122.045 119.914 0.221 0.000 3.166 128 V HA 0.506 4.626 4.120 -0.000 0.000 0.317 128 V C -0.497 175.648 176.094 0.086 0.000 1.136 128 V CA -0.496 61.855 62.300 0.084 0.000 1.035 128 V CB 2.114 33.999 31.823 0.104 0.000 1.110 128 V HN 0.512 nan 8.190 nan 0.000 0.450 129 D N 1.799 122.222 120.400 0.038 0.000 2.952 129 D HA 0.519 5.159 4.640 -0.000 0.000 0.373 129 D C 0.276 176.656 176.300 0.134 0.000 1.360 129 D CA 0.405 54.457 54.000 0.085 0.000 0.788 129 D CB 0.412 41.252 40.800 0.067 0.000 1.192 129 D HN 0.939 nan 8.370 nan 0.000 0.462 130 A N 0.302 123.218 122.820 0.159 0.000 2.552 130 A HA 0.278 4.598 4.320 -0.000 0.000 0.241 130 A C 0.439 178.040 177.584 0.027 0.000 1.103 130 A CA 0.260 52.380 52.037 0.139 0.000 0.789 130 A CB 0.274 19.334 19.000 0.100 0.000 1.050 130 A HN 0.482 nan 8.150 nan 0.000 0.515 131 L N -1.513 119.713 121.223 0.005 0.000 2.687 131 L HA 0.428 4.768 4.340 -0.000 0.000 0.252 131 L C 0.857 177.644 176.870 -0.138 0.000 1.115 131 L CA -0.528 54.307 54.840 -0.008 0.000 0.893 131 L CB 0.422 42.496 42.059 0.026 0.000 1.670 131 L HN 0.928 nan 8.230 nan 0.000 0.531 132 H N -2.438 116.740 119.070 0.179 0.000 3.017 132 H HA 0.140 4.696 4.556 -0.000 0.000 0.255 132 H C -0.415 175.027 175.328 0.190 0.000 0.990 132 H CA -0.103 56.067 56.048 0.203 0.000 1.205 132 H CB 0.404 30.263 29.762 0.162 0.000 1.460 132 H HN 0.418 nan 8.280 nan 0.000 0.478 133 H N -1.435 117.688 119.070 0.088 0.000 2.907 133 H HA 0.635 5.191 4.556 -0.000 0.000 0.361 133 H C -1.040 174.299 175.328 0.018 0.000 1.194 133 H CA -1.390 54.672 56.048 0.024 0.000 1.152 133 H CB 2.049 31.809 29.762 -0.003 0.000 1.867 133 H HN -0.121 nan 8.280 nan 0.000 0.561 134 K N 2.257 122.646 120.400 -0.020 0.000 2.679 134 K HA 0.295 4.615 4.320 -0.000 0.000 0.188 134 K C -2.608 173.964 176.600 -0.048 0.000 1.055 134 K CA -1.685 54.548 56.287 -0.090 0.000 1.006 134 K CB 0.366 32.819 32.500 -0.079 0.000 1.317 134 K HN 0.466 nan 8.250 nan 0.000 0.584 135 P HA 0.366 nan 4.420 nan 0.000 0.272 135 P C 0.119 177.411 177.300 -0.015 0.000 1.240 135 P CA 0.182 63.285 63.100 0.005 0.000 0.791 135 P CB 0.804 32.522 31.700 0.029 0.000 0.978 136 G N 0.589 109.388 108.800 -0.001 0.000 2.712 136 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.683 136 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.683 136 G C -2.926 171.969 174.900 -0.008 0.000 1.320 136 G CA -0.719 44.378 45.100 -0.006 0.000 0.847 136 G HN 0.691 nan 8.290 nan 0.000 0.553 137 P HA 0.590 nan 4.420 nan 0.000 0.271 137 P C -0.370 176.922 177.300 -0.014 0.000 1.216 137 P CA -0.057 63.039 63.100 -0.008 0.000 0.771 137 P CB 1.248 32.946 31.700 -0.003 0.000 0.864 138 L N 2.073 123.285 121.223 -0.018 0.000 2.363 138 L HA 0.483 4.823 4.340 -0.000 0.000 0.239 138 L C -0.054 176.805 176.870 -0.018 0.000 1.172 138 L CA -1.065 53.758 54.840 -0.028 0.000 1.126 138 L CB -0.458 41.568 42.059 -0.055 0.000 1.616 138 L HN 0.219 nan 8.230 nan 0.000 0.457 139 L N 2.175 123.384 121.223 -0.025 0.000 2.309 139 L HA 0.531 4.871 4.340 -0.000 0.000 0.282 139 L C -1.902 174.956 176.870 -0.021 0.000 1.036 139 L CA -0.878 53.955 54.840 -0.011 0.000 0.806 139 L CB 0.777 42.839 42.059 0.005 0.000 1.220 139 L HN 0.423 nan 8.230 nan 0.000 0.429 140 P HA 0.562 nan 4.420 nan 0.000 0.258 140 P C -0.577 176.710 177.300 -0.022 0.000 1.647 140 P CA -0.188 62.900 63.100 -0.020 0.000 1.099 140 P CB 0.823 32.515 31.700 -0.013 0.000 1.604 141 G N 0.984 109.765 108.800 -0.032 0.000 2.316 141 G HA2 0.397 4.357 3.960 -0.000 0.000 0.296 141 G HA3 0.397 4.357 3.960 -0.000 0.000 0.296 141 G C -1.274 173.598 174.900 -0.046 0.000 1.399 141 G CA -0.008 45.072 45.100 -0.033 0.000 0.833 141 G HN 0.573 nan 8.290 nan 0.000 0.565 142 D N -1.761 118.612 120.400 -0.045 0.000 3.856 142 D HA -0.017 4.623 4.640 -0.000 0.000 0.276 142 D C 0.495 176.742 176.300 -0.089 0.000 2.073 142 D CA 1.892 55.860 54.000 -0.054 0.000 1.163 142 D CB -0.902 39.870 40.800 -0.047 0.000 0.937 142 D HN 1.540 nan 8.370 nan 0.000 1.140 143 S N -0.036 115.598 115.700 -0.110 0.000 2.503 143 S HA 0.945 5.415 4.470 -0.000 0.000 0.301 143 S C -0.348 174.093 174.600 -0.264 0.000 1.087 143 S CA 0.416 58.498 58.200 -0.196 0.000 1.042 143 S CB 1.991 65.089 63.200 -0.171 0.000 1.043 143 S HN 1.411 nan 8.310 nan 0.000 0.489 144 A N 1.343 123.876 122.820 -0.479 0.000 2.375 144 A HA 0.668 4.988 4.320 -0.000 0.000 0.299 144 A C -2.203 174.905 177.584 -0.793 0.000 1.044 144 A CA -0.981 50.750 52.037 -0.511 0.000 0.585 144 A CB 0.109 18.992 19.000 -0.195 0.000 1.438 144 A HN 0.939 nan 8.150 nan 0.000 0.574 145 F N 1.668 121.617 119.950 -0.003 0.000 2.771 145 F HA 0.552 5.079 4.527 -0.000 0.000 0.365 145 F C 0.882 176.669 175.800 -0.022 0.000 1.169 145 F CA -0.801 57.191 58.000 -0.012 0.000 1.093 145 F CB 1.255 40.246 39.000 -0.015 0.000 1.363 145 F HN 0.626 nan 8.300 nan 0.000 0.496 181 G N 2.488 111.345 108.800 0.095 0.000 2.787 181 G HA2 0.082 4.042 3.960 -0.000 0.000 0.343 181 G HA3 0.082 4.042 3.960 -0.000 0.000 0.343 181 G C 0.599 175.572 174.900 0.122 0.000 0.149 181 G CA 1.229 46.369 45.100 0.066 0.000 1.222 181 G HN 1.019 nan 8.290 nan 0.000 0.477 182 R N 1.177 121.771 120.500 0.156 0.000 2.679 182 R HA 0.295 4.635 4.340 -0.000 0.000 0.268 182 R C 0.583 176.930 176.300 0.079 0.000 1.044 182 R CA 0.075 56.242 56.100 0.111 0.000 1.105 182 R CB 0.927 31.294 30.300 0.112 0.000 0.989 182 R HN 0.391 nan 8.270 nan 0.000 0.447 183 E N 0.635 120.845 120.200 0.018 0.000 2.431 183 E HA 0.044 4.394 4.350 -0.000 0.000 0.200 183 E C -0.818 175.839 176.600 0.094 0.000 0.995 183 E CA 0.413 56.798 56.400 -0.025 0.000 0.915 183 E CB 0.434 30.176 29.700 0.069 0.000 0.930 183 E HN 0.851 nan 8.360 nan 0.000 0.496 184 N N -2.486 116.269 118.700 0.093 0.000 3.364 184 N HA 0.227 4.967 4.740 -0.000 0.000 0.294 184 N C -0.326 175.235 175.510 0.085 0.000 1.562 184 N CA -0.688 52.433 53.050 0.119 0.000 0.862 184 N CB 0.433 38.994 38.487 0.124 0.000 1.691 184 N HN -0.145 nan 8.380 nan 0.000 0.572 185 L N -0.318 120.952 121.223 0.078 0.000 2.731 185 L HA 0.324 4.664 4.340 -0.000 0.000 0.240 185 L C 1.199 178.121 176.870 0.087 0.000 1.120 185 L CA -0.063 54.819 54.840 0.071 0.000 0.913 185 L CB 0.003 42.094 42.059 0.053 0.000 1.213 185 L HN 0.503 nan 8.230 nan 0.000 0.515 186 L N 0.365 121.638 121.223 0.083 0.000 1.976 186 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 186 L C 2.450 179.372 176.870 0.086 0.000 1.071 186 L CA 2.234 57.114 54.840 0.066 0.000 0.746 186 L CB -0.667 41.425 42.059 0.055 0.000 0.890 186 L HN 0.247 nan 8.230 nan 0.000 0.432 187 H N -0.957 118.123 119.070 0.016 0.000 2.319 187 H HA -0.124 4.432 4.556 -0.000 0.000 0.297 187 H C 2.015 177.346 175.328 0.004 0.000 1.097 187 H CA 2.147 58.192 56.048 -0.005 0.000 1.285 187 H CB -0.593 29.153 29.762 -0.027 0.000 1.368 187 H HN 0.443 nan 8.280 nan 0.000 0.495 188 G N 0.212 109.122 108.800 0.184 0.000 2.545 188 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.217 188 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.217 188 G C 1.925 176.882 174.900 0.094 0.000 1.218 188 G CA 1.618 46.791 45.100 0.122 0.000 0.787 188 G HN 0.669 nan 8.290 nan 0.000 0.571 189 A N 0.992 123.909 122.820 0.160 0.000 1.873 189 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 189 A C 2.474 180.216 177.584 0.264 0.000 1.269 189 A CA 2.119 54.312 52.037 0.261 0.000 0.671 189 A CB -0.954 18.150 19.000 0.173 0.000 0.842 189 A HN 0.459 nan 8.150 nan 0.000 0.460 190 L N -0.507 120.824 121.223 0.180 0.000 2.151 190 L HA -0.306 4.034 4.340 -0.000 0.000 0.219 190 L C 2.078 179.072 176.870 0.206 0.000 1.083 190 L CA 1.964 56.948 54.840 0.240 0.000 0.782 190 L CB -1.020 41.073 42.059 0.056 0.000 0.891 190 L HN 0.542 nan 8.230 nan 0.000 0.439 191 E N -0.910 119.262 120.200 -0.047 0.000 2.495 191 E HA -0.154 4.196 4.350 -0.000 0.000 0.204 191 E C 1.042 177.444 176.600 -0.330 0.000 1.163 191 E CA 0.214 56.506 56.400 -0.180 0.000 0.922 191 E CB -0.048 29.453 29.700 -0.331 0.000 0.918 191 E HN 0.631 nan 8.360 nan 0.000 0.537 192 H N -2.313 116.883 119.070 0.211 0.000 3.207 192 H HA -0.039 4.517 4.556 -0.000 0.000 0.237 192 H C 1.353 176.748 175.328 0.111 0.000 0.959 192 H CA -0.054 56.084 56.048 0.149 0.000 1.091 192 H CB -0.352 29.515 29.762 0.175 0.000 1.447 192 H HN 0.165 nan 8.280 nan 0.000 0.477 193 Y N 2.873 123.252 120.300 0.131 0.000 2.221 193 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 193 Y C 1.910 177.680 175.900 -0.217 0.000 1.225 193 Y CA 1.553 59.533 58.100 -0.201 0.000 1.191 193 Y CB -0.797 37.476 38.460 -0.311 0.000 0.964 193 Y HN -0.065 nan 8.280 nan 0.000 0.530 194 V N 0.428 120.068 119.914 -0.458 0.000 2.256 194 V HA -0.229 3.891 4.120 -0.000 0.000 0.240 194 V C 2.426 178.321 176.094 -0.333 0.000 1.036 194 V CA 1.883 63.835 62.300 -0.580 0.000 1.008 194 V CB -0.861 30.627 31.823 -0.558 0.000 0.648 194 V HN 0.429 nan 8.190 nan 0.000 0.453 195 N N 0.531 119.129 118.700 -0.169 0.000 2.013 195 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 195 N C 1.338 176.783 175.510 -0.110 0.000 1.051 195 N CA 2.186 55.176 53.050 -0.101 0.000 0.851 195 N CB -0.541 37.944 38.487 -0.003 0.000 1.044 195 N HN 0.494 nan 8.380 nan 0.000 0.422 196 C N 1.553 120.832 119.300 -0.035 0.000 2.376 196 C HA 0.136 4.596 4.460 -0.000 0.000 0.407 196 C C 1.947 176.862 174.990 -0.125 0.000 1.303 196 C CA -0.427 58.558 59.018 -0.055 0.000 1.572 196 C CB -2.098 25.678 27.740 0.060 0.000 1.706 196 C HN 0.439 nan 8.230 nan 0.000 0.593 197 L N 0.483 121.555 121.223 -0.252 0.000 2.609 197 L HA 0.333 4.673 4.340 -0.000 0.000 0.230 197 L C 1.406 178.049 176.870 -0.380 0.000 1.064 197 L CA 1.434 56.021 54.840 -0.421 0.000 0.873 197 L CB -0.299 41.507 42.059 -0.422 0.000 1.139 197 L HN 0.159 nan 8.230 nan 0.000 0.490 198 D N -0.651 119.581 120.400 -0.279 0.000 2.355 198 D HA -0.066 4.574 4.640 -0.000 0.000 0.253 198 D C 1.391 177.548 176.300 -0.239 0.000 1.187 198 D CA 0.519 54.386 54.000 -0.222 0.000 0.900 198 D CB -0.011 40.686 40.800 -0.172 0.000 0.915 198 D HN 0.281 nan 8.370 nan 0.000 0.516 199 L N -0.519 120.507 121.223 -0.328 0.000 2.701 199 L HA 0.159 4.499 4.340 -0.000 0.000 0.238 199 L C 1.089 177.787 176.870 -0.288 0.000 1.106 199 L CA 0.326 54.935 54.840 -0.386 0.000 0.898 199 L CB 1.004 42.677 42.059 -0.644 0.000 1.188 199 L HN 0.135 nan 8.230 nan 0.000 0.508 200 V N -4.499 115.249 119.914 -0.277 0.000 3.261 200 V HA 0.379 4.499 4.120 -0.000 0.000 0.330 200 V C 0.124 176.130 176.094 -0.147 0.000 1.461 200 V CA -0.640 61.563 62.300 -0.162 0.000 1.127 200 V CB -0.372 31.349 31.823 -0.170 0.000 1.044 200 V HN 0.305 nan 8.190 nan 0.000 0.499 201 N N 2.438 121.040 118.700 -0.163 0.000 2.688 201 N HA -0.231 4.509 4.740 -0.000 0.000 0.258 201 N C 0.692 176.133 175.510 -0.115 0.000 1.016 201 N CA 1.301 54.277 53.050 -0.123 0.000 0.747 201 N CB -0.866 37.574 38.487 -0.078 0.000 0.895 201 N HN 0.800 nan 8.380 nan 0.000 0.543 202 K N -2.341 117.962 120.400 -0.161 0.000 3.495 202 K HA -0.283 4.037 4.320 -0.000 0.000 0.315 202 K C 0.023 176.591 176.600 -0.053 0.000 1.301 202 K CA 1.559 57.779 56.287 -0.112 0.000 0.985 202 K CB -0.859 31.602 32.500 -0.064 0.000 1.244 202 K HN 0.570 nan 8.250 nan 0.000 0.433 203 R N 1.144 121.606 120.500 -0.064 0.000 2.446 203 R HA 0.158 4.498 4.340 -0.000 0.000 0.314 203 R C 0.092 176.409 176.300 0.028 0.000 1.003 203 R CA 0.211 56.306 56.100 -0.008 0.000 1.018 203 R CB 0.155 30.454 30.300 -0.003 0.000 0.945 203 R HN 0.124 nan 8.270 nan 0.000 0.419 204 L N 5.194 126.460 121.223 0.072 0.000 2.334 204 L HA 0.551 4.891 4.340 -0.000 0.000 0.270 204 L C -1.624 175.299 176.870 0.089 0.000 1.018 204 L CA -2.308 52.588 54.840 0.093 0.000 0.811 204 L CB 1.256 43.382 42.059 0.112 0.000 1.271 204 L HN 0.442 nan 8.230 nan 0.000 0.443 205 P HA 0.292 nan 4.420 nan 0.000 0.289 205 P C -1.704 175.391 177.300 -0.343 0.000 1.299 205 P CA -0.176 62.757 63.100 -0.278 0.000 0.766 205 P CB 0.902 32.313 31.700 -0.481 0.000 1.226 206 Y N -3.395 116.288 120.300 -1.029 0.000 2.554 206 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 206 Y C -1.690 173.983 175.900 -0.379 0.000 1.247 206 Y CA -0.834 56.928 58.100 -0.563 0.000 1.255 206 Y CB 0.246 38.664 38.460 -0.070 0.000 1.346 206 Y HN 0.707 nan 8.280 nan 0.000 0.481 207 G N 3.509 112.257 108.800 -0.086 0.000 2.563 207 G HA2 0.654 4.614 3.960 -0.000 0.000 0.302 207 G HA3 0.654 4.614 3.960 -0.000 0.000 0.302 207 G C -2.126 172.840 174.900 0.110 0.000 1.301 207 G CA -1.302 43.804 45.100 0.009 0.000 0.965 207 G HN 0.779 nan 8.290 nan 0.000 0.480 208 L N 1.229 122.500 121.223 0.080 0.000 2.305 208 L HA 0.693 5.033 4.340 -0.000 0.000 0.284 208 L C 0.368 177.296 176.870 0.096 0.000 1.013 208 L CA -0.803 54.148 54.840 0.186 0.000 0.819 208 L CB 1.611 43.850 42.059 0.301 0.000 1.227 208 L HN 0.656 nan 8.230 nan 0.000 0.417 209 A N 3.950 126.834 122.820 0.107 0.000 2.354 209 A HA 0.852 5.172 4.320 -0.000 0.000 0.321 209 A C -0.918 176.836 177.584 0.282 0.000 1.125 209 A CA -0.450 51.673 52.037 0.144 0.000 0.799 209 A CB 2.251 21.276 19.000 0.041 0.000 1.293 209 A HN 0.714 nan 8.150 nan 0.000 0.452 210 Q N 0.610 120.597 119.800 0.313 0.000 2.574 210 Q HA 0.503 4.843 4.340 -0.000 0.000 0.265 210 Q C -2.274 173.799 176.000 0.122 0.000 0.975 210 Q CA -0.465 55.504 55.803 0.276 0.000 0.923 210 Q CB 1.426 30.266 28.738 0.170 0.000 1.518 210 Q HN 0.733 nan 8.270 nan 0.000 0.401 211 I N 1.696 122.293 120.570 0.045 0.000 2.530 211 I HA 0.886 5.056 4.170 -0.000 0.000 0.297 211 I C 0.054 176.137 176.117 -0.057 0.000 1.011 211 I CA -0.732 60.504 61.300 -0.106 0.000 1.107 211 I CB 2.296 40.175 38.000 -0.201 0.000 1.285 211 I HN 0.782 nan 8.210 nan 0.000 0.436 212 G N 3.856 112.623 108.800 -0.055 0.000 2.429 212 G HA2 0.373 4.333 3.960 -0.000 0.000 0.300 212 G HA3 0.373 4.333 3.960 -0.000 0.000 0.300 212 G C -1.424 173.475 174.900 -0.001 0.000 1.598 212 G CA -0.692 44.414 45.100 0.010 0.000 0.863 212 G HN 0.330 nan 8.290 nan 0.000 0.614 213 V N 0.205 120.138 119.914 0.032 0.000 2.572 213 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 213 V C 0.791 176.722 176.094 -0.271 0.000 1.039 213 V CA -0.385 61.843 62.300 -0.120 0.000 1.055 213 V CB 0.439 32.177 31.823 -0.143 0.000 0.969 213 V HN 0.873 nan 8.190 nan 0.000 0.482 214 C N 4.525 123.599 119.300 -0.378 0.000 2.451 214 C HA 0.831 5.291 4.460 -0.000 0.000 0.391 214 C C -0.340 174.074 174.990 -0.961 0.000 1.286 214 C CA -0.505 58.291 59.018 -0.371 0.000 1.935 214 C CB 1.265 28.978 27.740 -0.046 0.000 2.188 214 C HN 0.739 nan 8.230 nan 0.000 0.523 215 F N 0.199 119.937 119.950 -0.353 0.000 2.561 215 F HA 0.518 5.045 4.527 -0.000 0.000 0.313 215 F C -0.226 175.219 175.800 -0.592 0.000 1.126 215 F CA -0.463 57.353 58.000 -0.308 0.000 0.918 215 F CB 0.966 39.920 39.000 -0.077 0.000 1.199 215 F HN 0.585 nan 8.300 nan 0.000 0.444 216 H N 1.000 120.233 119.070 0.272 0.000 2.894 216 H HA 0.446 5.002 4.556 -0.000 0.000 0.367 216 H C -2.882 172.642 175.328 0.326 0.000 1.144 216 H CA -2.396 53.819 56.048 0.278 0.000 1.180 216 H CB 1.777 31.637 29.762 0.163 0.000 1.758 216 H HN 0.263 nan 8.280 nan 0.000 0.541 217 P HA 0.071 nan 4.420 nan 0.000 0.268 217 P C -0.507 176.965 177.300 0.288 0.000 1.205 217 P CA -0.000 63.426 63.100 0.543 0.000 0.771 217 P CB 1.296 33.242 31.700 0.410 0.000 0.858 230 S N -0.069 115.678 115.700 0.079 0.000 2.615 230 S HA 0.582 5.052 4.470 -0.000 0.000 0.268 230 S C -1.414 173.174 174.600 -0.020 0.000 1.146 230 S CA -0.748 57.455 58.200 0.004 0.000 0.818 230 S CB 1.429 64.635 63.200 0.011 0.000 1.111 230 S HN 0.431 nan 8.310 nan 0.000 0.465 231 I N 1.845 122.365 120.570 -0.084 0.000 2.354 231 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 231 I C 0.621 176.766 176.117 0.046 0.000 0.989 231 I CA -0.414 60.846 61.300 -0.067 0.000 1.188 231 I CB 1.488 39.387 38.000 -0.168 0.000 1.342 231 I HN 0.679 nan 8.210 nan 0.000 0.457 232 G N 5.329 114.209 108.800 0.133 0.000 2.343 232 G HA2 0.471 4.431 3.960 -0.000 0.000 0.319 232 G HA3 0.471 4.431 3.960 -0.000 0.000 0.319 232 G C -0.721 174.277 174.900 0.163 0.000 1.126 232 G CA -0.350 44.836 45.100 0.143 0.000 0.889 232 G HN 0.595 nan 8.290 nan 0.000 0.457 233 E N 1.288 121.530 120.200 0.071 0.000 2.179 233 E HA 0.416 4.766 4.350 -0.000 0.000 0.275 233 E C -0.561 176.052 176.600 0.022 0.000 0.945 233 E CA -0.582 55.785 56.400 -0.054 0.000 0.792 233 E CB 1.896 31.553 29.700 -0.072 0.000 1.125 233 E HN 0.314 nan 8.360 nan 0.000 0.397 234 K N 2.000 122.380 120.400 -0.034 0.000 2.553 234 K HA 0.267 4.587 4.320 -0.000 0.000 0.250 234 K C -1.091 175.504 176.600 -0.008 0.000 0.953 234 K CA -0.619 55.699 56.287 0.053 0.000 0.800 234 K CB 2.179 34.734 32.500 0.091 0.000 1.243 234 K HN 0.377 nan 8.250 nan 0.000 0.435 235 T N 2.768 117.331 114.554 0.015 0.000 2.779 235 T HA 0.134 4.484 4.350 -0.000 0.000 0.296 235 T C -0.177 174.495 174.700 -0.047 0.000 0.938 235 T CA 0.054 62.135 62.100 -0.031 0.000 1.119 235 T CB 0.480 69.326 68.868 -0.035 0.000 0.891 235 T HN 0.352 nan 8.240 nan 0.000 0.526 236 E N 1.282 121.437 120.200 -0.075 0.000 2.238 236 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 236 E C -0.881 175.586 176.600 -0.221 0.000 0.887 236 E CA -0.987 55.355 56.400 -0.097 0.000 0.769 236 E CB 1.982 31.670 29.700 -0.019 0.000 1.187 236 E HN 0.620 nan 8.360 nan 0.000 0.416 237 A N 2.051 124.651 122.820 -0.367 0.000 2.277 237 A HA 0.463 4.783 4.320 -0.000 0.000 0.318 237 A C -0.490 176.886 177.584 -0.347 0.000 1.339 237 A CA -0.596 50.990 52.037 -0.752 0.000 0.875 237 A CB 0.540 18.498 19.000 -1.736 0.000 1.158 237 A HN 0.458 nan 8.150 nan 0.000 0.514 238 S N 2.655 118.288 115.700 -0.112 0.000 2.532 238 S HA 0.673 5.143 4.470 -0.000 0.000 0.299 238 S C -0.924 173.745 174.600 0.115 0.000 1.105 238 S CA -0.643 57.584 58.200 0.046 0.000 1.018 238 S CB 1.366 64.576 63.200 0.016 0.000 1.021 238 S HN 1.187 nan 8.310 nan 0.000 0.483 239 L N 4.201 125.429 121.223 0.008 0.000 2.287 239 L HA 0.695 5.035 4.340 -0.000 0.000 0.287 239 L C -1.162 175.579 176.870 -0.216 0.000 1.022 239 L CA -0.554 54.193 54.840 -0.155 0.000 0.814 239 L CB 1.487 43.252 42.059 -0.489 0.000 1.217 239 L HN 0.632 nan 8.230 nan 0.000 0.420 240 V N 5.760 125.558 119.914 -0.194 0.000 2.294 240 V HA 0.241 4.361 4.120 -0.000 0.000 0.272 240 V C -0.562 175.230 176.094 -0.504 0.000 1.027 240 V CA -0.572 61.524 62.300 -0.340 0.000 0.823 240 V CB 0.789 32.431 31.823 -0.302 0.000 1.030 240 V HN 0.809 nan 8.190 nan 0.000 0.457 241 W N 6.312 127.196 121.300 -0.694 0.000 2.314 241 W HA 0.570 5.230 4.660 -0.000 0.000 0.310 241 W C -1.443 174.688 176.519 -0.647 0.000 1.075 241 W CA -0.873 56.110 57.345 -0.603 0.000 1.253 241 W CB 1.298 30.508 29.460 -0.417 0.000 1.238 241 W HN 0.424 nan 8.180 nan 0.000 0.440 242 F N 3.739 123.263 119.950 -0.711 0.000 2.394 242 F HA 0.392 4.919 4.527 -0.000 0.000 0.340 242 F C 0.888 176.322 175.800 -0.610 0.000 1.105 242 F CA -0.064 57.572 58.000 -0.606 0.000 1.124 242 F CB 1.520 40.116 39.000 -0.674 0.000 1.145 242 F HN 0.102 nan 8.300 nan 0.000 0.505 243 T N 0.867 115.350 114.554 -0.118 0.000 2.894 243 T HA 0.501 4.851 4.350 -0.000 0.000 0.309 243 T C -3.254 171.525 174.700 0.132 0.000 1.208 243 T CA -2.468 59.641 62.100 0.014 0.000 1.016 243 T CB 2.299 71.317 68.868 0.251 0.000 1.192 243 T HN 0.228 nan 8.240 nan 0.000 0.491 244 P HA 0.247 nan 4.420 nan 0.000 0.267 244 P C -2.135 175.251 177.300 0.143 0.000 1.205 244 P CA -1.144 62.044 63.100 0.146 0.000 0.765 244 P CB 0.425 32.207 31.700 0.138 0.000 0.828 245 P HA -0.187 nan 4.420 nan 0.000 0.218 245 P C 1.706 179.060 177.300 0.090 0.000 1.147 245 P CA 1.615 64.778 63.100 0.106 0.000 0.827 245 P CB -0.116 31.640 31.700 0.093 0.000 0.778 246 R N -0.409 120.137 120.500 0.076 0.000 2.092 246 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 246 R C 1.752 178.065 176.300 0.021 0.000 1.119 246 R CA 2.100 58.226 56.100 0.044 0.000 0.970 246 R CB -0.554 29.764 30.300 0.030 0.000 0.864 246 R HN 0.261 nan 8.270 nan 0.000 0.440 247 T N -3.004 111.570 114.554 0.033 0.000 3.044 247 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 247 T C 1.757 176.496 174.700 0.065 0.000 1.081 247 T CA 0.479 62.543 62.100 -0.061 0.000 1.040 247 T CB 0.295 69.031 68.868 -0.220 0.000 0.962 247 T HN 0.063 nan 8.240 nan 0.000 0.506 248 S N 2.920 118.737 115.700 0.195 0.000 2.408 248 S HA -0.310 4.160 4.470 -0.000 0.000 0.241 248 S C 2.206 176.958 174.600 0.254 0.000 1.080 248 S CA 2.219 60.582 58.200 0.272 0.000 1.109 248 S CB -0.669 62.648 63.200 0.195 0.000 0.966 248 S HN 0.883 nan 8.310 nan 0.000 0.449 249 N N 0.548 119.338 118.700 0.151 0.000 2.051 249 N HA -0.179 4.561 4.740 -0.000 0.000 0.192 249 N C 1.854 177.442 175.510 0.130 0.000 1.049 249 N CA 1.769 54.895 53.050 0.127 0.000 0.845 249 N CB -1.200 37.330 38.487 0.072 0.000 1.031 249 N HN 0.402 nan 8.380 nan 0.000 0.425 250 Q N 0.161 119.979 119.800 0.030 0.000 2.242 250 Q HA -0.127 4.213 4.340 -0.000 0.000 0.211 250 Q C 1.804 177.837 176.000 0.055 0.000 0.992 250 Q CA 2.162 57.930 55.803 -0.059 0.000 0.889 250 Q CB -0.467 28.110 28.738 -0.267 0.000 0.913 250 Q HN 0.632 nan 8.270 nan 0.000 0.422 251 W N -1.177 120.216 121.300 0.154 0.000 2.443 251 W HA -0.051 4.609 4.660 -0.000 0.000 0.296 251 W C 1.925 178.635 176.519 0.318 0.000 1.202 251 W CA -0.183 57.273 57.345 0.186 0.000 1.312 251 W CB -0.130 29.539 29.460 0.348 0.000 1.120 251 W HN 0.208 nan 8.180 nan 0.000 0.536 252 L N 1.199 122.738 121.223 0.527 0.000 2.012 252 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 252 L C 1.505 178.542 176.870 0.279 0.000 1.073 252 L CA 2.251 57.316 54.840 0.375 0.000 0.748 252 L CB -1.344 40.853 42.059 0.230 0.000 0.891 252 L HN 0.022 nan 8.230 nan 0.000 0.431 253 D N -0.641 119.885 120.400 0.210 0.000 2.117 253 D HA -0.239 4.401 4.640 -0.000 0.000 0.198 253 D C 2.013 178.390 176.300 0.128 0.000 0.982 253 D CA 1.325 55.398 54.000 0.122 0.000 0.828 253 D CB -0.490 40.355 40.800 0.076 0.000 0.967 253 D HN 0.393 nan 8.370 nan 0.000 0.464 254 F N 1.074 121.050 119.950 0.042 0.000 2.021 254 F HA -0.308 4.219 4.527 -0.000 0.000 0.297 254 F C 2.163 177.915 175.800 -0.081 0.000 1.152 254 F CA 1.943 59.912 58.000 -0.052 0.000 1.201 254 F CB -0.862 38.127 39.000 -0.019 0.000 0.951 254 F HN -0.039 nan 8.300 nan 0.000 0.504 255 W N 0.537 121.873 121.300 0.059 0.000 2.301 255 W HA -0.274 4.386 4.660 -0.000 0.000 0.325 255 W C 2.405 178.819 176.519 -0.174 0.000 1.250 255 W CA 1.287 58.506 57.345 -0.210 0.000 1.261 255 W CB -1.375 28.029 29.460 -0.092 0.000 1.157 255 W HN 0.323 nan 8.180 nan 0.000 0.473 256 L N 2.268 123.590 121.223 0.166 0.000 1.987 256 L HA -0.352 3.988 4.340 -0.000 0.000 0.230 256 L C 2.575 179.472 176.870 0.044 0.000 1.089 256 L CA 3.114 57.996 54.840 0.071 0.000 0.802 256 L CB -1.633 40.440 42.059 0.023 0.000 0.905 256 L HN 0.277 nan 8.230 nan 0.000 0.441 257 R N -1.226 119.264 120.500 -0.016 0.000 2.096 257 R HA -0.286 4.054 4.340 -0.000 0.000 0.240 257 R C 2.397 178.682 176.300 -0.026 0.000 1.139 257 R CA 1.810 57.887 56.100 -0.038 0.000 0.952 257 R CB -1.491 28.759 30.300 -0.083 0.000 0.854 257 R HN 0.790 nan 8.270 nan 0.000 0.436 258 H N 1.317 120.236 119.070 -0.252 0.000 2.419 258 H HA -0.082 4.474 4.556 -0.000 0.000 0.297 258 H C 1.848 177.174 175.328 -0.003 0.000 1.044 258 H CA 2.114 58.020 56.048 -0.237 0.000 1.178 258 H CB -0.327 29.125 29.762 -0.516 0.000 1.407 258 H HN 0.082 nan 8.280 nan 0.000 0.574 259 R N 0.377 121.269 120.500 0.652 0.000 2.227 259 R HA -0.209 4.131 4.340 -0.000 0.000 0.259 259 R C 2.708 179.334 176.300 0.543 0.000 1.139 259 R CA 1.573 57.996 56.100 0.538 0.000 0.969 259 R CB -1.497 28.990 30.300 0.312 0.000 0.903 259 R HN 0.419 nan 8.270 nan 0.000 0.452 260 L N 1.312 122.737 121.223 0.336 0.000 1.976 260 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 260 L C 2.658 179.687 176.870 0.266 0.000 1.071 260 L CA 2.094 57.095 54.840 0.269 0.000 0.746 260 L CB -0.729 41.392 42.059 0.104 0.000 0.890 260 L HN 0.289 nan 8.230 nan 0.000 0.432 261 Q N -1.705 118.176 119.800 0.134 0.000 2.248 261 Q HA -0.305 4.035 4.340 -0.000 0.000 0.208 261 Q C 2.103 178.142 176.000 0.064 0.000 0.984 261 Q CA 2.192 58.020 55.803 0.042 0.000 0.875 261 Q CB -0.497 28.194 28.738 -0.077 0.000 0.910 261 Q HN 0.670 nan 8.270 nan 0.000 0.433 262 W N 0.015 121.290 121.300 -0.041 0.000 2.354 262 W HA -0.199 4.461 4.660 -0.000 0.000 0.315 262 W C 1.167 177.719 176.519 0.055 0.000 1.206 262 W CA 1.887 59.198 57.345 -0.058 0.000 1.290 262 W CB -0.682 28.709 29.460 -0.116 0.000 1.152 262 W HN 0.231 nan 8.180 nan 0.000 0.489 263 W N 0.170 121.564 121.300 0.155 0.000 2.380 263 W HA -0.056 4.604 4.660 -0.000 0.000 0.317 263 W C 2.583 179.037 176.519 -0.109 0.000 1.196 263 W CA 1.783 59.013 57.345 -0.192 0.000 1.307 263 W CB -1.348 27.536 29.460 -0.961 0.000 1.157 263 W HN -0.303 nan 8.180 nan 0.000 0.483 264 R N 0.784 121.393 120.500 0.182 0.000 2.185 264 R HA -0.209 4.131 4.340 -0.000 0.000 0.247 264 R C 2.062 178.446 176.300 0.141 0.000 1.159 264 R CA 1.740 58.041 56.100 0.336 0.000 0.988 264 R CB -0.538 29.896 30.300 0.224 0.000 0.871 264 R HN 0.201 nan 8.270 nan 0.000 0.458 265 K N 0.123 120.466 120.400 -0.095 0.000 2.209 265 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 265 K C 0.949 177.131 176.600 -0.697 0.000 1.048 265 K CA 1.316 57.340 56.287 -0.439 0.000 0.940 265 K CB 0.092 32.166 32.500 -0.710 0.000 0.729 265 K HN 0.129 nan 8.250 nan 0.000 0.451 266 F N 0.414 120.241 119.950 -0.205 0.000 2.678 266 F HA 0.301 4.828 4.527 -0.000 0.000 0.291 266 F C 1.049 176.893 175.800 0.073 0.000 1.123 266 F CA -0.185 57.626 58.000 -0.315 0.000 1.395 266 F CB -0.013 38.554 39.000 -0.720 0.000 1.121 266 F HN -0.086 nan 8.300 nan 0.000 0.592 267 A N 0.813 123.920 122.820 0.479 0.000 2.425 267 A HA 0.275 4.595 4.320 -0.000 0.000 0.242 267 A C 0.975 178.727 177.584 0.279 0.000 1.077 267 A CA -0.075 52.256 52.037 0.491 0.000 0.781 267 A CB 0.263 19.617 19.000 0.589 0.000 1.020 267 A HN 0.204 nan 8.150 nan 0.000 0.494 268 M N 0.955 120.694 119.600 0.231 0.000 2.419 268 M HA 0.157 4.637 4.480 -0.000 0.000 0.252 268 M C -0.062 176.303 176.300 0.107 0.000 1.143 268 M CA 0.508 55.901 55.300 0.155 0.000 0.985 268 M CB -0.526 32.161 32.600 0.144 0.000 1.489 268 M HN 0.576 nan 8.290 nan 0.000 0.484 269 S N 0.367 116.133 115.700 0.110 0.000 2.640 269 S HA 0.156 4.626 4.470 -0.000 0.000 0.163 269 S C -1.813 172.816 174.600 0.050 0.000 0.936 269 S CA -0.601 57.627 58.200 0.047 0.000 1.081 269 S CB 0.597 63.795 63.200 -0.004 0.000 1.720 269 S HN 0.141 nan 8.310 nan 0.000 0.488 270 P HA -0.148 nan 4.420 nan 0.000 0.220 270 P C 0.596 177.985 177.300 0.148 0.000 1.142 270 P CA 1.162 64.402 63.100 0.234 0.000 0.801 270 P CB -0.287 31.523 31.700 0.183 0.000 0.764 271 S N -0.333 115.389 115.700 0.036 0.000 2.840 271 S HA 0.117 4.587 4.470 -0.000 0.000 0.235 271 S C 1.006 175.542 174.600 -0.106 0.000 0.968 271 S CA -0.129 58.062 58.200 -0.015 0.000 1.026 271 S CB -0.712 62.472 63.200 -0.026 0.000 0.788 271 S HN 0.237 nan 8.310 nan 0.000 0.487 272 N N 0.285 118.871 118.700 -0.190 0.000 2.118 272 N HA 0.222 4.962 4.740 -0.000 0.000 0.226 272 N C -1.142 174.080 175.510 -0.480 0.000 1.305 272 N CA 0.013 52.799 53.050 -0.440 0.000 0.890 272 N CB 0.481 38.552 38.487 -0.693 0.000 1.118 272 N HN 0.255 nan 8.380 nan 0.000 0.511 273 F N 2.391 122.278 119.950 -0.105 0.000 2.291 273 F HA 0.291 4.818 4.527 -0.000 0.000 0.368 273 F C 0.750 176.502 175.800 -0.080 0.000 1.085 273 F CA -1.275 56.685 58.000 -0.066 0.000 1.165 273 F CB 0.412 39.438 39.000 0.042 0.000 1.429 273 F HN -0.182 nan 8.300 nan 0.000 0.503 274 S N 1.135 116.894 115.700 0.098 0.000 2.585 274 S HA 0.791 5.261 4.470 -0.000 0.000 0.277 274 S C -0.026 174.579 174.600 0.008 0.000 1.241 274 S CA -0.656 57.576 58.200 0.053 0.000 1.041 274 S CB 1.659 64.887 63.200 0.046 0.000 0.987 274 S HN 0.478 nan 8.310 nan 0.000 0.512 275 S N 0.568 116.259 115.700 -0.014 0.000 2.526 275 S HA 0.825 5.295 4.470 -0.000 0.000 0.293 275 S C -0.667 173.909 174.600 -0.040 0.000 1.092 275 S CA -0.589 57.564 58.200 -0.079 0.000 0.980 275 S CB 1.377 64.537 63.200 -0.067 0.000 1.048 275 S HN 1.568 nan 8.310 nan 0.000 0.483 276 S N 1.213 116.872 115.700 -0.069 0.000 2.536 276 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 276 S C -1.545 173.019 174.600 -0.059 0.000 1.134 276 S CA -0.845 57.344 58.200 -0.018 0.000 0.897 276 S CB 1.313 64.557 63.200 0.073 0.000 1.094 276 S HN 0.627 nan 8.310 nan 0.000 0.473 277 D N 1.235 121.611 120.400 -0.040 0.000 2.362 277 D HA 0.602 5.242 4.640 -0.000 0.000 0.242 277 D C 0.163 176.440 176.300 -0.038 0.000 1.132 277 D CA 0.041 54.005 54.000 -0.060 0.000 0.907 277 D CB 1.242 42.025 40.800 -0.028 0.000 1.195 277 D HN 1.003 nan 8.370 nan 0.000 0.429 278 C N 0.656 119.916 119.300 -0.066 0.000 3.284 278 C HA 0.722 5.182 4.460 -0.000 0.000 0.338 278 C C -0.977 174.083 174.990 0.117 0.000 1.237 278 C CA -0.805 58.232 59.018 0.032 0.000 1.276 278 C CB 0.869 28.647 27.740 0.064 0.000 1.601 278 C HN 0.780 nan 8.230 nan 0.000 0.494 279 Q N 2.011 121.959 119.800 0.246 0.000 2.633 279 Q HA 0.759 5.099 4.340 -0.000 0.000 0.292 279 Q C -0.858 175.341 176.000 0.332 0.000 1.089 279 Q CA -0.137 55.858 55.803 0.321 0.000 0.811 279 Q CB 1.567 30.410 28.738 0.174 0.000 1.472 279 Q HN 1.160 nan 8.270 nan 0.000 0.464 280 D N -0.398 120.133 120.400 0.218 0.000 10.806 280 D HA -0.199 4.441 4.640 -0.000 0.000 0.351 280 D C -0.576 175.636 176.300 -0.146 0.000 3.130 280 D CA 1.463 55.494 54.000 0.051 0.000 2.646 280 D CB 0.117 40.936 40.800 0.032 0.000 1.204 280 D HN 0.860 nan 8.370 nan 0.000 0.941 281 E N -0.251 119.822 120.200 -0.211 0.000 1.721 281 E HA -0.073 4.277 4.350 -0.000 0.000 0.206 281 E C -0.586 175.868 176.600 -0.243 0.000 2.484 281 E CA -0.273 55.911 56.400 -0.358 0.000 1.636 281 E CB -0.766 28.443 29.700 -0.818 0.000 0.627 281 E HN 0.433 nan 8.360 nan 0.000 0.849 282 E N 0.155 120.203 120.200 -0.253 0.000 2.403 282 E HA 0.263 4.613 4.350 -0.000 0.000 0.187 282 E C -0.015 176.509 176.600 -0.126 0.000 1.073 282 E CA 0.514 56.805 56.400 -0.183 0.000 0.888 282 E CB 0.861 30.505 29.700 -0.093 0.000 1.035 282 E HN 0.385 nan 8.360 nan 0.000 0.471 283 G N 0.613 109.351 108.800 -0.103 0.000 2.579 283 G HA2 0.355 4.315 3.960 -0.000 0.000 0.292 283 G HA3 0.355 4.315 3.960 -0.000 0.000 0.292 283 G C -1.415 173.532 174.900 0.078 0.000 1.484 283 G CA -0.975 44.135 45.100 0.018 0.000 0.813 283 G HN -0.078 nan 8.290 nan 0.000 0.515 284 R N 0.443 121.022 120.500 0.133 0.000 2.500 284 R HA 0.692 5.032 4.340 -0.000 0.000 0.277 284 R C 0.097 176.568 176.300 0.285 0.000 1.026 284 R CA -0.286 55.920 56.100 0.178 0.000 1.058 284 R CB 0.414 30.783 30.300 0.115 0.000 1.078 284 R HN 0.725 nan 8.270 nan 0.000 0.509 285 K N -0.093 120.505 120.400 0.330 0.000 7.487 285 K HA -0.117 4.203 4.320 -0.000 0.000 0.616 285 K C -0.498 176.194 176.600 0.153 0.000 2.591 285 K CA 1.034 57.452 56.287 0.219 0.000 1.991 285 K CB -0.466 32.105 32.500 0.119 0.000 2.106 285 K HN 0.941 nan 8.250 nan 0.000 0.261 286 G N 1.270 109.803 108.800 -0.444 0.000 2.554 286 G HA2 0.595 4.555 3.960 -0.000 0.000 0.306 286 G HA3 0.595 4.555 3.960 -0.000 0.000 0.306 286 G C -1.769 172.597 174.900 -0.891 0.000 1.320 286 G CA -0.646 43.743 45.100 -1.184 0.000 0.800 286 G HN 0.435 nan 8.290 nan 0.000 0.481 287 N N -0.592 117.571 118.700 -0.896 0.000 2.494 287 N HA 0.583 5.323 4.740 -0.000 0.000 0.270 287 N C -1.385 173.847 175.510 -0.464 0.000 1.285 287 N CA -0.522 52.226 53.050 -0.504 0.000 0.812 287 N CB 2.505 40.818 38.487 -0.291 0.000 1.557 287 N HN 0.496 nan 8.380 nan 0.000 0.487 288 K N 0.905 121.082 120.400 -0.373 0.000 2.427 288 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 288 K C -0.992 175.218 176.600 -0.650 0.000 0.931 288 K CA -0.482 55.503 56.287 -0.504 0.000 0.793 288 K CB 2.266 34.481 32.500 -0.475 0.000 1.211 288 K HN 0.286 nan 8.250 nan 0.000 0.426 289 L N 3.580 124.380 121.223 -0.704 0.000 2.322 289 L HA 0.547 4.887 4.340 -0.000 0.000 0.281 289 L C -1.197 175.270 176.870 -0.671 0.000 1.014 289 L CA -1.010 53.478 54.840 -0.587 0.000 0.815 289 L CB 0.669 42.429 42.059 -0.500 0.000 1.247 289 L HN 0.529 nan 8.230 nan 0.000 0.421 290 Y N 1.355 121.587 120.300 -0.113 0.000 2.477 290 Y HA 0.401 4.951 4.550 -0.000 0.000 0.347 290 Y C -0.518 175.349 175.900 -0.055 0.000 0.981 290 Y CA -0.934 57.122 58.100 -0.074 0.000 1.033 290 Y CB 1.820 40.242 38.460 -0.064 0.000 1.245 290 Y HN 0.342 nan 8.280 nan 0.000 0.455 291 Y N 2.009 122.263 120.300 -0.076 0.000 2.387 291 Y HA 0.398 4.947 4.550 -0.000 0.000 0.330 291 Y C 0.143 175.727 175.900 -0.527 0.000 1.133 291 Y CA -1.070 56.787 58.100 -0.406 0.000 1.152 291 Y CB 1.109 39.132 38.460 -0.728 0.000 1.215 291 Y HN 0.594 nan 8.280 nan 0.000 0.466 292 N N 5.761 123.622 118.700 -1.398 0.000 3.050 292 N HA 0.073 4.813 4.740 -0.000 0.000 0.289 292 N C -0.999 173.796 175.510 -1.191 0.000 1.209 292 N CA 0.227 52.637 53.050 -1.066 0.000 1.154 292 N CB -0.749 37.236 38.487 -0.837 0.000 1.444 292 N HN 0.432 nan 8.380 nan 0.000 0.529 293 F N 1.052 120.477 119.950 -0.875 0.000 2.456 293 F HA 0.185 4.712 4.527 -0.000 0.000 0.306 293 F C -0.620 174.614 175.800 -0.943 0.000 1.278 293 F CA -1.509 55.870 58.000 -1.035 0.000 1.264 293 F CB -0.218 37.663 39.000 -1.865 0.000 1.253 293 F HN 0.258 nan 8.300 nan 0.000 0.554 294 P HA -0.098 nan 4.420 nan 0.000 0.220 294 P C 0.094 177.324 177.300 -0.117 0.000 1.152 294 P CA 1.184 64.175 63.100 -0.182 0.000 0.812 294 P CB -0.091 31.699 31.700 0.150 0.000 0.792 295 W N -0.542 120.766 121.300 0.013 0.000 3.314 295 W HA 0.629 5.289 4.660 -0.000 0.000 0.419 295 W C 0.503 177.011 176.519 -0.018 0.000 1.021 295 W CA 0.012 57.350 57.345 -0.012 0.000 1.935 295 W CB -0.668 28.773 29.460 -0.031 0.000 1.008 295 W HN 0.039 nan 8.180 nan 0.000 0.803 296 G N 1.028 109.642 108.800 -0.311 0.000 2.501 296 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.213 296 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.213 296 G C -0.609 174.084 174.900 -0.345 0.000 1.158 296 G CA -0.666 44.287 45.100 -0.246 0.000 1.079 296 G HN 0.241 nan 8.290 nan 0.000 0.586 297 K N 0.339 120.599 120.400 -0.235 0.000 2.267 297 K HA 0.723 5.043 4.320 -0.000 0.000 0.246 297 K C -0.966 175.596 176.600 -0.065 0.000 0.954 297 K CA -0.658 55.508 56.287 -0.202 0.000 0.824 297 K CB 2.198 34.528 32.500 -0.282 0.000 1.167 297 K HN 0.470 nan 8.250 nan 0.000 0.431 298 E N 1.230 121.506 120.200 0.128 0.000 2.340 298 E HA 0.277 4.627 4.350 -0.000 0.000 0.273 298 E C -1.638 175.245 176.600 0.472 0.000 0.891 298 E CA -0.801 55.770 56.400 0.286 0.000 0.757 298 E CB 1.389 31.375 29.700 0.476 0.000 1.231 298 E HN 0.268 nan 8.360 nan 0.000 0.439 299 L N 5.591 127.097 121.223 0.472 0.000 2.367 299 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 299 L C 0.307 177.300 176.870 0.205 0.000 1.129 299 L CA 0.517 55.636 54.840 0.463 0.000 0.839 299 L CB 0.422 42.721 42.059 0.401 0.000 1.133 299 L HN 0.917 nan 8.230 nan 0.000 0.453 300 I N 0.707 121.294 120.570 0.027 0.000 4.541 300 I HA 0.447 4.617 4.170 -0.000 0.000 0.337 300 I C -0.393 175.687 176.117 -0.062 0.000 1.338 300 I CA -0.294 60.992 61.300 -0.022 0.000 1.244 300 I CB 0.973 38.866 38.000 -0.178 0.000 1.417 300 I HN 0.600 nan 8.210 nan 0.000 0.501 301 E N 1.638 121.763 120.200 -0.126 0.000 2.375 301 E HA 0.512 4.862 4.350 -0.000 0.000 0.280 301 E C -1.136 175.400 176.600 -0.106 0.000 0.972 301 E CA -0.352 56.008 56.400 -0.066 0.000 0.782 301 E CB 1.872 31.521 29.700 -0.085 0.000 1.229 301 E HN 0.281 nan 8.360 nan 0.000 0.439 302 T N 1.218 115.749 114.554 -0.039 0.000 2.881 302 T HA 0.667 5.017 4.350 -0.000 0.000 0.291 302 T C -1.202 173.436 174.700 -0.103 0.000 0.990 302 T CA -0.763 61.305 62.100 -0.054 0.000 0.976 302 T CB 0.589 69.538 68.868 0.136 0.000 0.970 302 T HN 0.215 nan 8.240 nan 0.000 0.438 303 L N 3.687 124.730 121.223 -0.300 0.000 2.366 303 L HA 0.551 4.891 4.340 -0.000 0.000 0.266 303 L C -1.190 175.440 176.870 -0.401 0.000 1.010 303 L CA -0.386 54.303 54.840 -0.253 0.000 0.879 303 L CB 0.738 42.677 42.059 -0.200 0.000 1.228 303 L HN 0.742 nan 8.230 nan 0.000 0.439 304 W N 2.751 124.051 121.300 -0.001 0.000 2.471 304 W HA 0.401 5.061 4.660 -0.000 0.000 0.318 304 W C 0.522 177.057 176.519 0.026 0.000 1.034 304 W CA -0.578 56.777 57.345 0.016 0.000 1.224 304 W CB 1.415 30.881 29.460 0.011 0.000 1.335 304 W HN 0.346 nan 8.180 nan 0.000 0.452 305 N N 4.828 123.739 118.700 0.351 0.000 2.482 305 N HA 0.092 4.832 4.740 -0.000 0.000 0.242 305 N C 0.415 176.074 175.510 0.249 0.000 1.100 305 N CA 0.173 53.372 53.050 0.249 0.000 0.946 305 N CB 0.654 39.271 38.487 0.217 0.000 1.227 305 N HN 0.600 nan 8.380 nan 0.000 0.508 306 L N 2.694 124.026 121.223 0.181 0.000 2.068 306 L HA 0.219 4.559 4.340 -0.000 0.000 0.204 306 L C 1.434 178.374 176.870 0.117 0.000 1.076 306 L CA 0.723 55.639 54.840 0.127 0.000 0.753 306 L CB -0.744 41.370 42.059 0.091 0.000 0.910 306 L HN 0.719 nan 8.230 nan 0.000 0.439 307 G N 0.569 109.439 108.800 0.117 0.000 2.603 307 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 307 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 307 G C -0.040 174.936 174.900 0.127 0.000 1.286 307 G CA -0.096 45.077 45.100 0.121 0.000 0.871 307 G HN 0.309 nan 8.290 nan 0.000 0.568 308 D N -0.578 119.899 120.400 0.128 0.000 2.384 308 D HA -0.103 4.537 4.640 -0.000 0.000 0.222 308 D C 1.331 177.710 176.300 0.131 0.000 0.976 308 D CA 1.686 55.758 54.000 0.121 0.000 0.915 308 D CB -0.350 40.515 40.800 0.109 0.000 0.896 308 D HN 0.699 nan 8.370 nan 0.000 0.523 309 H N 1.763 120.874 119.070 0.068 0.000 2.517 309 H HA -0.231 4.325 4.556 -0.000 0.000 0.292 309 H C 1.590 176.971 175.328 0.090 0.000 1.062 309 H CA 3.067 59.156 56.048 0.068 0.000 1.117 309 H CB -0.128 29.664 29.762 0.050 0.000 1.415 309 H HN 0.055 nan 8.280 nan 0.000 0.631 310 E N 0.361 120.643 120.200 0.137 0.000 2.114 310 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 310 E C 2.359 178.979 176.600 0.034 0.000 1.008 310 E CA 1.041 57.488 56.400 0.077 0.000 0.810 310 E CB -0.504 29.240 29.700 0.075 0.000 0.739 310 E HN 0.304 nan 8.360 nan 0.000 0.456 311 L N 0.247 121.516 121.223 0.077 0.000 1.971 311 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 311 L C 2.199 179.158 176.870 0.148 0.000 1.072 311 L CA 1.781 56.709 54.840 0.147 0.000 0.758 311 L CB -1.002 41.172 42.059 0.192 0.000 0.889 311 L HN 0.240 nan 8.230 nan 0.000 0.433 312 L N -1.182 120.099 121.223 0.096 0.000 2.187 312 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 312 L C 2.551 179.454 176.870 0.055 0.000 1.100 312 L CA 1.471 56.355 54.840 0.073 0.000 0.765 312 L CB -0.602 41.460 42.059 0.005 0.000 0.904 312 L HN 0.458 nan 8.230 nan 0.000 0.437 313 H N -1.385 117.613 119.070 -0.120 0.000 2.395 313 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 313 H C 2.422 177.657 175.328 -0.155 0.000 1.070 313 H CA 0.790 56.760 56.048 -0.130 0.000 1.356 313 H CB 0.289 29.970 29.762 -0.136 0.000 1.401 313 H HN 0.159 nan 8.280 nan 0.000 0.524 314 M N 0.561 120.083 119.600 -0.131 0.000 2.086 314 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 314 M C -0.064 175.832 176.300 -0.673 0.000 1.067 314 M CA 1.547 56.545 55.300 -0.502 0.000 1.116 314 M CB -0.139 32.093 32.600 -0.615 0.000 1.348 314 M HN 0.261 nan 8.290 nan 0.000 0.407 315 Y N 0.528 120.840 120.300 0.021 0.000 2.686 315 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 315 Y C -2.038 173.867 175.900 0.009 0.000 0.996 315 Y CA -2.777 55.328 58.100 0.008 0.000 1.293 315 Y CB 0.092 38.550 38.460 -0.004 0.000 1.092 315 Y HN 0.150 nan 8.280 nan 0.000 0.524 316 P HA 0.473 nan 4.420 nan 0.000 0.280 316 P C 0.697 178.028 177.300 0.051 0.000 1.272 316 P CA 0.468 63.601 63.100 0.055 0.000 0.819 316 P CB 2.343 34.061 31.700 0.031 0.000 1.122 317 G N 1.605 110.421 108.800 0.028 0.000 2.720 317 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.293 317 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.293 317 G C -0.090 174.822 174.900 0.020 0.000 1.256 317 G CA 0.083 45.196 45.100 0.022 0.000 0.974 317 G HN 0.751 nan 8.290 nan 0.000 0.551 318 N N 0.978 119.690 118.700 0.020 0.000 2.411 318 N HA 0.257 4.997 4.740 -0.000 0.000 0.261 318 N C 0.744 176.248 175.510 -0.011 0.000 1.248 318 N CA 0.390 53.443 53.050 0.005 0.000 0.885 318 N CB 2.259 40.745 38.487 -0.001 0.000 1.062 318 N HN 0.603 nan 8.380 nan 0.000 0.471 319 V N 1.987 121.886 119.914 -0.025 0.000 3.570 319 V HA -0.031 4.089 4.120 -0.000 0.000 0.257 319 V C 1.466 177.432 176.094 -0.213 0.000 1.272 319 V CA 0.911 63.164 62.300 -0.078 0.000 1.079 319 V CB 0.352 32.155 31.823 -0.032 0.000 0.829 319 V HN 0.662 nan 8.190 nan 0.000 0.454 320 S N 0.231 115.881 115.700 -0.083 0.000 2.406 320 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 320 S C 1.797 176.351 174.600 -0.077 0.000 1.020 320 S CA 1.310 59.520 58.200 0.018 0.000 0.965 320 S CB -0.324 62.991 63.200 0.192 0.000 0.798 320 S HN 0.627 nan 8.310 nan 0.000 0.488 321 K N 1.662 121.996 120.400 -0.111 0.000 2.520 321 K HA -0.098 4.222 4.320 -0.000 0.000 0.197 321 K C 0.550 176.993 176.600 -0.263 0.000 1.044 321 K CA 0.842 57.034 56.287 -0.158 0.000 0.938 321 K CB -0.303 32.103 32.500 -0.157 0.000 0.767 321 K HN 0.450 nan 8.250 nan 0.000 0.481 322 L N -0.861 120.185 121.223 -0.294 0.000 3.289 322 L HA 0.353 4.693 4.340 -0.000 0.000 0.291 322 L C -0.351 176.408 176.870 -0.185 0.000 1.279 322 L CA -0.981 53.680 54.840 -0.299 0.000 1.025 322 L CB -0.031 41.918 42.059 -0.184 0.000 1.413 322 L HN -0.065 nan 8.230 nan 0.000 0.593 323 H N 1.947 120.987 119.070 -0.051 0.000 2.582 323 H HA 0.575 5.131 4.556 -0.000 0.000 0.345 323 H C 0.065 175.390 175.328 -0.005 0.000 1.104 323 H CA 0.224 56.271 56.048 -0.001 0.000 1.390 323 H CB 2.104 31.859 29.762 -0.013 0.000 1.461 323 H HN 0.303 nan 8.280 nan 0.000 0.551 324 G N 2.045 110.955 108.800 0.182 0.000 2.609 324 G HA2 0.275 4.235 3.960 -0.000 0.000 0.308 324 G HA3 0.275 4.235 3.960 -0.000 0.000 0.308 324 G C -0.256 174.703 174.900 0.099 0.000 1.369 324 G CA -0.841 44.331 45.100 0.120 0.000 0.958 324 G HN 0.494 nan 8.290 nan 0.000 0.499 325 R N 1.867 122.398 120.500 0.053 0.000 3.152 325 R HA 0.019 4.359 4.340 -0.000 0.000 0.209 325 R C -0.288 176.040 176.300 0.047 0.000 1.649 325 R CA -0.202 55.919 56.100 0.036 0.000 1.185 325 R CB 0.085 30.391 30.300 0.010 0.000 1.258 325 R HN 0.605 nan 8.270 nan 0.000 0.656 326 D N 1.971 122.408 120.400 0.061 0.000 2.346 326 D HA 0.100 4.740 4.640 -0.000 0.000 0.267 326 D C 1.257 177.584 176.300 0.044 0.000 1.320 326 D CA 1.312 55.351 54.000 0.066 0.000 0.951 326 D CB 0.330 41.175 40.800 0.074 0.000 1.079 326 D HN 0.549 nan 8.370 nan 0.000 0.509 327 G N 4.895 113.720 108.800 0.042 0.000 2.574 327 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.301 327 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.301 327 G C 1.078 175.989 174.900 0.017 0.000 1.166 327 G CA 0.194 45.311 45.100 0.028 0.000 0.971 327 G HN 0.549 nan 8.290 nan 0.000 0.542 328 R N 0.922 121.427 120.500 0.009 0.000 2.308 328 R HA 0.151 4.491 4.340 -0.000 0.000 0.202 328 R C 0.438 176.733 176.300 -0.009 0.000 0.898 328 R CA 0.321 56.420 56.100 -0.001 0.000 1.046 328 R CB 0.083 30.381 30.300 -0.004 0.000 1.026 328 R HN 0.417 nan 8.270 nan 0.000 0.512 329 K N 1.300 121.700 120.400 -0.001 0.000 2.295 329 K HA 0.065 4.385 4.320 -0.000 0.000 0.270 329 K C -0.042 176.550 176.600 -0.014 0.000 1.011 329 K CA 0.145 56.427 56.287 -0.008 0.000 0.953 329 K CB 0.392 32.899 32.500 0.013 0.000 0.956 329 K HN -0.190 nan 8.250 nan 0.000 0.477 330 N N 1.649 120.310 118.700 -0.065 0.000 2.546 330 N HA 0.266 5.006 4.740 -0.000 0.000 0.238 330 N C -1.525 173.958 175.510 -0.044 0.000 0.984 330 N CA -0.254 52.729 53.050 -0.111 0.000 0.935 330 N CB 1.236 39.531 38.487 -0.320 0.000 1.122 330 N HN 0.245 nan 8.380 nan 0.000 0.510 331 V N 2.145 122.163 119.914 0.174 0.000 3.102 331 V HA 0.536 4.656 4.120 -0.000 0.000 0.312 331 V C -0.850 175.422 176.094 0.297 0.000 1.135 331 V CA -0.661 61.807 62.300 0.280 0.000 1.022 331 V CB 2.479 34.391 31.823 0.147 0.000 1.056 331 V HN 0.163 nan 8.190 nan 0.000 0.436 332 V N 6.133 126.178 119.914 0.218 0.000 2.407 332 V HA 0.444 4.564 4.120 -0.000 0.000 0.278 332 V C -1.967 174.210 176.094 0.137 0.000 1.037 332 V CA -1.336 61.047 62.300 0.137 0.000 0.900 332 V CB 1.160 33.018 31.823 0.059 0.000 0.983 332 V HN 0.897 nan 8.190 nan 0.000 0.459 333 P HA 0.113 nan 4.420 nan 0.000 0.271 333 P C -0.786 176.562 177.300 0.079 0.000 1.233 333 P CA -0.303 62.857 63.100 0.100 0.000 0.789 333 P CB 0.773 32.507 31.700 0.058 0.000 0.951 334 C N 1.301 120.645 119.300 0.075 0.000 2.293 334 C HA 0.271 4.731 4.460 -0.000 0.000 0.323 334 C C 0.412 175.419 174.990 0.028 0.000 1.240 334 C CA -0.605 58.459 59.018 0.078 0.000 1.497 334 C CB 0.132 27.943 27.740 0.119 0.000 2.171 334 C HN 0.366 nan 8.230 nan 0.000 0.465 335 V N 3.179 123.086 119.914 -0.012 0.000 2.421 335 V HA 0.274 4.394 4.120 -0.000 0.000 0.271 335 V C -0.160 175.914 176.094 -0.033 0.000 1.031 335 V CA -0.090 62.136 62.300 -0.123 0.000 1.032 335 V CB 0.079 31.816 31.823 -0.142 0.000 1.009 335 V HN 0.684 nan 8.190 nan 0.000 0.477 336 L N 5.228 126.434 121.223 -0.029 0.000 2.270 336 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 336 L C 0.537 177.383 176.870 -0.040 0.000 1.059 336 L CA 0.544 55.424 54.840 0.067 0.000 0.839 336 L CB 1.187 43.374 42.059 0.213 0.000 1.221 336 L HN 0.862 nan 8.230 nan 0.000 0.431 337 S N 3.741 119.438 115.700 -0.005 0.000 2.499 337 S HA 0.639 5.109 4.470 -0.000 0.000 0.279 337 S C -0.646 173.931 174.600 -0.037 0.000 1.219 337 S CA -0.524 57.649 58.200 -0.045 0.000 1.062 337 S CB 0.995 64.204 63.200 0.015 0.000 0.978 337 S HN 0.385 nan 8.310 nan 0.000 0.489 338 V N 6.171 126.009 119.914 -0.126 0.000 2.487 338 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 338 V C -0.594 175.473 176.094 -0.044 0.000 1.028 338 V CA -0.780 61.440 62.300 -0.133 0.000 0.860 338 V CB 1.831 33.452 31.823 -0.337 0.000 0.991 338 V HN 0.906 nan 8.190 nan 0.000 0.427 339 N N 3.310 122.019 118.700 0.015 0.000 2.500 339 N HA 0.566 5.306 4.740 -0.000 0.000 0.291 339 N C -0.271 175.284 175.510 0.074 0.000 1.092 339 N CA -0.098 52.979 53.050 0.047 0.000 0.890 339 N CB 2.420 40.942 38.487 0.059 0.000 1.466 339 N HN 0.772 nan 8.380 nan 0.000 0.507 340 G N 0.508 109.365 108.800 0.096 0.000 2.471 340 G HA2 0.263 4.223 3.960 -0.000 0.000 0.332 340 G HA3 0.263 4.223 3.960 -0.000 0.000 0.332 340 G C -1.003 173.969 174.900 0.120 0.000 1.176 340 G CA -0.277 44.934 45.100 0.185 0.000 0.949 340 G HN 0.439 nan 8.290 nan 0.000 0.488 341 D N 1.374 121.897 120.400 0.205 0.000 2.473 341 D HA 0.191 4.831 4.640 -0.000 0.000 0.226 341 D C 1.514 177.945 176.300 0.217 0.000 1.089 341 D CA -0.401 53.692 54.000 0.155 0.000 0.883 341 D CB 1.347 42.234 40.800 0.145 0.000 1.029 341 D HN 0.171 nan 8.370 nan 0.000 0.517 342 L N 2.716 123.991 121.223 0.087 0.000 2.042 342 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 342 L C 1.651 178.599 176.870 0.130 0.000 1.076 342 L CA 1.064 55.951 54.840 0.078 0.000 0.749 342 L CB 0.064 42.076 42.059 -0.079 0.000 0.893 342 L HN 0.382 nan 8.230 nan 0.000 0.432 343 D N -0.363 120.107 120.400 0.117 0.000 2.077 343 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 343 D C 2.136 178.563 176.300 0.212 0.000 0.989 343 D CA 1.196 55.291 54.000 0.159 0.000 0.831 343 D CB -0.245 40.701 40.800 0.244 0.000 0.979 343 D HN 0.162 nan 8.370 nan 0.000 0.449 344 R N 0.493 121.124 120.500 0.218 0.000 2.200 344 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 344 R C 2.069 178.556 176.300 0.312 0.000 1.127 344 R CA 1.450 57.700 56.100 0.250 0.000 0.989 344 R CB -0.251 30.183 30.300 0.224 0.000 0.869 344 R HN 0.194 nan 8.270 nan 0.000 0.459 345 G N 0.043 109.032 108.800 0.314 0.000 2.408 345 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 345 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 345 G C 1.366 176.422 174.900 0.260 0.000 1.177 345 G CA 0.180 45.501 45.100 0.368 0.000 0.802 345 G HN 0.153 nan 8.290 nan 0.000 0.533 346 M N 0.297 120.065 119.600 0.281 0.000 2.143 346 M HA -0.035 4.445 4.480 -0.000 0.000 0.258 346 M C 2.501 178.932 176.300 0.217 0.000 1.071 346 M CA 1.221 56.664 55.300 0.239 0.000 1.088 346 M CB -0.399 32.254 32.600 0.088 0.000 1.360 346 M HN 0.207 nan 8.290 nan 0.000 0.404 347 L N -0.821 120.551 121.223 0.249 0.000 2.141 347 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 347 L C 2.562 179.673 176.870 0.402 0.000 1.094 347 L CA 0.973 56.023 54.840 0.350 0.000 0.763 347 L CB -0.717 41.551 42.059 0.347 0.000 0.908 347 L HN 0.313 nan 8.230 nan 0.000 0.437 348 A N -0.252 122.595 122.820 0.046 0.000 1.825 348 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 348 A C 1.954 179.205 177.584 -0.555 0.000 1.206 348 A CA 1.450 52.970 52.037 -0.862 0.000 0.609 348 A CB -1.096 17.058 19.000 -1.409 0.000 0.851 348 A HN 0.311 nan 8.150 nan 0.000 0.445 349 Y N -0.178 120.040 120.300 -0.138 0.000 2.181 349 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 349 Y C 2.239 178.162 175.900 0.039 0.000 1.179 349 Y CA 1.365 59.470 58.100 0.010 0.000 1.179 349 Y CB -0.763 37.737 38.460 0.068 0.000 0.973 349 Y HN 0.295 nan 8.280 nan 0.000 0.519 350 L N -1.754 119.580 121.223 0.184 0.000 2.093 350 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 350 L C 1.956 178.881 176.870 0.091 0.000 1.085 350 L CA 1.430 56.299 54.840 0.048 0.000 0.755 350 L CB -0.302 41.725 42.059 -0.054 0.000 0.904 350 L HN 0.215 nan 8.230 nan 0.000 0.435 351 Y N -0.626 119.743 120.300 0.115 0.000 2.243 351 Y HA -0.224 4.326 4.550 -0.000 0.000 0.293 351 Y C 1.786 177.811 175.900 0.209 0.000 1.124 351 Y CA 1.511 59.741 58.100 0.217 0.000 1.159 351 Y CB -0.021 38.651 38.460 0.353 0.000 1.008 351 Y HN 0.200 nan 8.280 nan 0.000 0.527 352 D N -0.092 120.505 120.400 0.328 0.000 2.403 352 D HA -0.030 4.610 4.640 -0.000 0.000 0.260 352 D C -0.335 176.101 176.300 0.226 0.000 1.243 352 D CA 0.404 54.571 54.000 0.278 0.000 0.918 352 D CB -0.288 40.660 40.800 0.247 0.000 0.939 352 D HN 0.157 nan 8.370 nan 0.000 0.507 353 S N -1.193 114.640 115.700 0.221 0.000 2.512 353 S HA 0.273 4.743 4.470 -0.000 0.000 0.161 353 S C -0.269 174.480 174.600 0.249 0.000 1.383 353 S CA -0.855 57.461 58.200 0.194 0.000 1.248 353 S CB -0.173 63.121 63.200 0.156 0.000 1.488 353 S HN 0.139 nan 8.310 nan 0.000 0.382 354 F N 1.355 121.329 119.950 0.040 0.000 1.747 354 F HA 0.423 4.950 4.527 -0.000 0.000 0.270 354 F C -0.208 175.609 175.800 0.028 0.000 1.166 354 F CA 0.537 58.546 58.000 0.015 0.000 1.295 354 F CB -0.170 38.811 39.000 -0.030 0.000 1.789 354 F HN 0.396 nan 8.300 nan 0.000 0.368 369 R N 0.422 121.050 120.500 0.212 0.000 3.872 369 R HA -0.176 4.164 4.340 -0.000 0.000 0.341 369 R C 1.021 177.464 176.300 0.239 0.000 1.172 369 R CA 1.186 57.398 56.100 0.187 0.000 0.901 369 R CB -0.795 29.622 30.300 0.194 0.000 1.422 369 R HN 0.291 nan 8.270 nan 0.000 0.523 370 K N 0.853 121.408 120.400 0.258 0.000 1.997 370 K HA 0.093 4.413 4.320 -0.000 0.000 0.212 370 K C 1.087 177.856 176.600 0.281 0.000 1.033 370 K CA 0.916 57.412 56.287 0.348 0.000 0.950 370 K CB -0.572 32.025 32.500 0.161 0.000 0.751 370 K HN 0.132 nan 8.250 nan 0.000 0.444 371 V N 2.420 122.417 119.914 0.139 0.000 4.341 371 V HA -0.204 3.916 4.120 -0.000 0.000 0.497 371 V C -0.744 175.417 176.094 0.110 0.000 0.698 371 V CA -0.039 62.323 62.300 0.102 0.000 1.918 371 V CB -0.229 31.647 31.823 0.089 0.000 2.267 371 V HN 0.230 nan 8.190 nan 0.000 0.506 372 L N 8.377 129.631 121.223 0.051 0.000 2.395 372 L HA 0.313 4.653 4.340 -0.000 0.000 0.268 372 L C 1.254 178.172 176.870 0.080 0.000 1.223 372 L CA 0.486 55.352 54.840 0.044 0.000 1.093 372 L CB 0.329 42.379 42.059 -0.015 0.000 1.349 372 L HN 0.608 nan 8.230 nan 0.000 0.427 373 K N 3.453 123.916 120.400 0.105 0.000 2.307 373 K HA 0.052 4.372 4.320 -0.000 0.000 0.219 373 K C 0.009 176.675 176.600 0.109 0.000 1.220 373 K CA 0.088 56.429 56.287 0.091 0.000 1.208 373 K CB -0.208 32.346 32.500 0.090 0.000 1.270 373 K HN 0.467 nan 8.250 nan 0.000 0.225 374 L N 1.514 122.802 121.223 0.108 0.000 2.375 374 L HA 0.156 4.496 4.340 -0.000 0.000 0.271 374 L C 0.742 177.705 176.870 0.155 0.000 1.107 374 L CA -0.664 54.258 54.840 0.137 0.000 0.806 374 L CB 0.762 42.891 42.059 0.117 0.000 1.146 374 L HN 0.501 nan 8.230 nan 0.000 0.447 375 H N 4.757 123.887 119.070 0.100 0.000 2.815 375 H HA 0.071 4.627 4.556 -0.000 0.000 0.350 375 H C -2.023 173.372 175.328 0.113 0.000 1.080 375 H CA -1.328 54.785 56.048 0.109 0.000 1.433 375 H CB 1.552 31.390 29.762 0.127 0.000 1.432 375 H HN 0.414 nan 8.280 nan 0.000 0.592 376 P HA -0.215 nan 4.420 nan 0.000 0.208 376 P C 1.344 178.815 177.300 0.285 0.000 1.180 376 P CA 2.507 65.719 63.100 0.186 0.000 0.935 376 P CB -0.207 31.543 31.700 0.084 0.000 0.785 377 C N -2.576 116.955 119.300 0.385 0.000 2.479 377 C HA 0.107 4.567 4.460 -0.000 0.000 0.292 377 C C 2.207 177.266 174.990 0.116 0.000 1.497 377 C CA -0.104 59.054 59.018 0.233 0.000 1.714 377 C CB -2.368 25.517 27.740 0.241 0.000 1.610 377 C HN 0.148 nan 8.230 nan 0.000 0.589 378 L N 0.757 122.057 121.223 0.127 0.000 2.526 378 L HA 0.495 4.835 4.340 -0.000 0.000 0.210 378 L C 1.777 178.668 176.870 0.034 0.000 1.048 378 L CA 0.848 55.657 54.840 -0.052 0.000 0.852 378 L CB -0.887 41.063 42.059 -0.181 0.000 1.128 378 L HN 0.203 nan 8.230 nan 0.000 0.482 379 A N 1.838 124.725 122.820 0.112 0.000 2.598 379 A HA 0.052 4.372 4.320 -0.000 0.000 0.239 379 A C -1.420 176.240 177.584 0.127 0.000 1.032 379 A CA 0.000 52.116 52.037 0.132 0.000 0.760 379 A CB -0.687 18.398 19.000 0.143 0.000 0.946 379 A HN 0.352 nan 8.150 nan 0.000 0.512 380 P HA -0.029 nan 4.420 nan 0.000 0.218 380 P C 0.143 177.511 177.300 0.114 0.000 1.149 380 P CA 1.262 64.443 63.100 0.136 0.000 0.817 380 P CB 0.109 31.915 31.700 0.177 0.000 0.785 381 I N -1.324 119.317 120.570 0.118 0.000 2.534 381 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 381 I C 1.021 177.210 176.117 0.120 0.000 1.077 381 I CA -0.729 60.646 61.300 0.126 0.000 1.051 381 I CB 2.761 40.833 38.000 0.121 0.000 1.234 381 I HN -0.338 nan 8.210 nan 0.000 0.425 382 K N 3.164 123.642 120.400 0.129 0.000 2.063 382 K HA 0.184 4.504 4.320 -0.000 0.000 0.204 382 K C 0.298 176.977 176.600 0.132 0.000 1.039 382 K CA 0.784 57.150 56.287 0.132 0.000 0.957 382 K CB 0.521 33.102 32.500 0.134 0.000 0.764 382 K HN 0.372 nan 8.250 nan 0.000 0.447 383 V N 0.379 120.370 119.914 0.128 0.000 2.555 383 V HA 0.694 4.814 4.120 -0.000 0.000 0.302 383 V C -1.165 174.975 176.094 0.076 0.000 1.038 383 V CA -0.678 61.692 62.300 0.116 0.000 0.887 383 V CB 1.421 33.318 31.823 0.124 0.000 0.991 383 V HN 0.292 nan 8.190 nan 0.000 0.434 384 A N 5.861 128.664 122.820 -0.029 0.000 2.326 384 A HA 1.060 5.380 4.320 -0.000 0.000 0.303 384 A C -0.722 176.857 177.584 -0.008 0.000 1.164 384 A CA -0.257 51.688 52.037 -0.153 0.000 0.929 384 A CB 1.308 19.778 19.000 -0.883 0.000 1.363 384 A HN 2.190 nan 8.150 nan 0.000 0.498 385 L N -1.922 119.340 121.223 0.066 0.000 3.546 385 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 385 L C -1.335 175.669 176.870 0.224 0.000 0.984 385 L CA -0.488 54.435 54.840 0.138 0.000 1.078 385 L CB 0.764 42.883 42.059 0.100 0.000 1.801 385 L HN 0.930 nan 8.230 nan 0.000 0.497 386 D N 2.060 122.583 120.400 0.204 0.000 3.948 386 D HA 0.644 5.284 4.640 -0.000 0.000 0.338 386 D C -1.066 175.318 176.300 0.140 0.000 1.541 386 D CA 0.157 54.284 54.000 0.212 0.000 0.973 386 D CB 1.754 42.687 40.800 0.221 0.000 1.449 386 D HN 0.964 nan 8.370 nan 0.000 0.624 387 V N -2.932 117.053 119.914 0.119 0.000 3.007 387 V HA 0.811 4.931 4.120 -0.000 0.000 0.311 387 V C 0.444 176.580 176.094 0.068 0.000 1.120 387 V CA 0.006 62.357 62.300 0.084 0.000 0.980 387 V CB 1.254 33.116 31.823 0.065 0.000 1.033 387 V HN 0.906 nan 8.190 nan 0.000 0.429 388 G N 2.051 110.890 108.800 0.066 0.000 3.223 388 G HA2 0.215 4.175 3.960 -0.000 0.000 0.198 388 G HA3 0.215 4.175 3.960 -0.000 0.000 0.198 388 G C 0.497 175.422 174.900 0.041 0.000 1.980 388 G CA -0.239 44.893 45.100 0.054 0.000 0.828 388 G HN 1.047 nan 8.290 nan 0.000 0.680 389 R N 1.304 121.829 120.500 0.042 0.000 4.510 389 R HA 0.279 4.619 4.340 -0.000 0.000 0.170 389 R C 0.025 176.342 176.300 0.028 0.000 1.906 389 R CA 0.515 56.634 56.100 0.031 0.000 1.492 389 R CB -0.909 29.409 30.300 0.031 0.000 1.383 389 R HN 0.379 nan 8.270 nan 0.000 0.823 390 G N 1.571 110.387 108.800 0.026 0.000 3.022 390 G HA2 0.524 4.484 3.960 -0.000 0.000 0.284 390 G HA3 0.524 4.484 3.960 -0.000 0.000 0.284 390 G C -2.216 172.695 174.900 0.018 0.000 1.375 390 G CA -0.891 44.222 45.100 0.022 0.000 0.902 390 G HN 0.276 nan 8.290 nan 0.000 0.538 391 P HA 0.470 nan 4.420 nan 0.000 0.207 391 P C -0.062 177.249 177.300 0.018 0.000 1.109 391 P CA 0.499 63.608 63.100 0.014 0.000 0.736 391 P CB 0.706 32.413 31.700 0.011 0.000 0.912 392 T N -2.005 112.559 114.554 0.017 0.000 2.669 392 T HA 0.199 4.549 4.350 -0.000 0.000 0.302 392 T C 0.427 175.138 174.700 0.018 0.000 1.659 392 T CA -0.683 61.430 62.100 0.022 0.000 0.979 392 T CB -0.120 68.761 68.868 0.021 0.000 1.895 392 T HN 0.035 nan 8.240 nan 0.000 0.466 393 L N 0.151 121.388 121.223 0.024 0.000 3.011 393 L HA -0.369 3.971 4.340 -0.000 0.000 0.193 393 L C 2.109 178.984 176.870 0.009 0.000 2.815 393 L CA 2.785 57.637 54.840 0.020 0.000 0.666 393 L CB -1.630 40.439 42.059 0.018 0.000 2.052 393 L HN 0.895 nan 8.230 nan 0.000 0.400 394 E N -1.041 119.162 120.200 0.005 0.000 2.209 394 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 394 E C 2.052 178.647 176.600 -0.008 0.000 0.993 394 E CA 1.168 57.568 56.400 -0.000 0.000 0.819 394 E CB -0.052 29.648 29.700 0.001 0.000 0.745 394 E HN 0.390 nan 8.360 nan 0.000 0.477 395 L N 0.034 121.253 121.223 -0.007 0.000 2.121 395 L HA 0.004 4.344 4.340 -0.000 0.000 0.200 395 L C 1.991 178.836 176.870 -0.042 0.000 1.077 395 L CA 1.245 56.075 54.840 -0.018 0.000 0.766 395 L CB -0.186 41.872 42.059 -0.003 0.000 0.931 395 L HN -0.161 nan 8.230 nan 0.000 0.452 396 R N -0.129 120.361 120.500 -0.017 0.000 2.421 396 R HA -0.165 4.175 4.340 -0.000 0.000 0.208 396 R C 1.799 178.071 176.300 -0.048 0.000 1.103 396 R CA 0.500 56.585 56.100 -0.024 0.000 1.065 396 R CB -0.150 30.203 30.300 0.087 0.000 0.839 396 R HN 0.508 nan 8.270 nan 0.000 0.480 397 Q N -0.115 119.660 119.800 -0.042 0.000 2.396 397 Q HA -0.013 4.327 4.340 -0.000 0.000 0.220 397 Q C 1.732 177.702 176.000 -0.050 0.000 0.900 397 Q CA 0.575 56.361 55.803 -0.028 0.000 0.925 397 Q CB 0.353 29.085 28.738 -0.010 0.000 1.065 397 Q HN 0.257 nan 8.270 nan 0.000 0.535 398 V N 0.530 120.404 119.914 -0.067 0.000 2.649 398 V HA -0.097 4.023 4.120 -0.000 0.000 0.248 398 V C 1.704 177.724 176.094 -0.123 0.000 1.054 398 V CA 1.146 63.406 62.300 -0.067 0.000 1.073 398 V CB -0.230 31.562 31.823 -0.052 0.000 0.699 398 V HN 0.577 nan 8.190 nan 0.000 0.463 399 C N 0.643 119.806 119.300 -0.229 0.000 2.525 399 C HA 0.047 4.507 4.460 -0.000 0.000 0.279 399 C C 2.124 176.826 174.990 -0.479 0.000 1.437 399 C CA 0.633 59.358 59.018 -0.489 0.000 1.704 399 C CB -1.863 25.351 27.740 -0.877 0.000 1.672 399 C HN 0.662 nan 8.230 nan 0.000 0.582 400 Q N -1.152 118.545 119.800 -0.173 0.000 2.322 400 Q HA 0.098 4.438 4.340 -0.000 0.000 0.250 400 Q C 2.304 178.320 176.000 0.028 0.000 0.853 400 Q CA 0.564 56.367 55.803 -0.000 0.000 0.951 400 Q CB 0.156 28.913 28.738 0.033 0.000 1.114 400 Q HN 0.640 nan 8.270 nan 0.000 0.523 401 G N 0.738 109.529 108.800 -0.015 0.000 2.464 401 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 401 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 401 G C 1.334 176.238 174.900 0.007 0.000 1.138 401 G CA 0.289 45.387 45.100 -0.004 0.000 0.793 401 G HN 0.067 nan 8.290 nan 0.000 0.539 402 L N -1.111 120.118 121.223 0.010 0.000 2.116 402 L HA 0.194 4.534 4.340 -0.000 0.000 0.200 402 L C 2.420 179.351 176.870 0.102 0.000 1.084 402 L CA 0.310 55.172 54.840 0.036 0.000 0.766 402 L CB -0.715 41.355 42.059 0.019 0.000 0.930 402 L HN 0.126 nan 8.230 nan 0.000 0.453 403 F N 2.307 122.217 119.950 -0.068 0.000 2.032 403 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 403 F C 2.517 178.315 175.800 -0.002 0.000 1.125 403 F CA 1.962 59.951 58.000 -0.017 0.000 1.202 403 F CB -0.769 38.233 39.000 0.003 0.000 0.958 403 F HN 0.157 nan 8.300 nan 0.000 0.491 404 N N 0.476 119.162 118.700 -0.022 0.000 2.192 404 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 404 N C 1.897 177.344 175.510 -0.105 0.000 1.013 404 N CA 1.393 54.357 53.050 -0.143 0.000 0.863 404 N CB -0.532 37.925 38.487 -0.049 0.000 0.990 404 N HN 0.600 nan 8.380 nan 0.000 0.430 405 E N 0.468 120.643 120.200 -0.041 0.000 1.998 405 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 405 E C 1.779 178.358 176.600 -0.036 0.000 0.994 405 E CA 0.707 57.090 56.400 -0.028 0.000 0.835 405 E CB 0.002 29.701 29.700 -0.003 0.000 0.786 405 E HN -0.022 nan 8.360 nan 0.000 0.467 406 L N 1.130 122.348 121.223 -0.009 0.000 2.054 406 L HA -0.304 4.036 4.340 -0.000 0.000 0.220 406 L C 2.495 179.347 176.870 -0.031 0.000 1.081 406 L CA 1.678 56.520 54.840 0.004 0.000 0.780 406 L CB -1.053 41.039 42.059 0.054 0.000 0.893 406 L HN 0.320 nan 8.230 nan 0.000 0.438 407 L N -1.108 120.051 121.223 -0.106 0.000 2.012 407 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 407 L C 2.466 179.282 176.870 -0.091 0.000 1.073 407 L CA 1.384 56.140 54.840 -0.140 0.000 0.748 407 L CB -0.662 41.208 42.059 -0.316 0.000 0.891 407 L HN 0.364 nan 8.230 nan 0.000 0.431 408 E N 0.034 120.180 120.200 -0.091 0.000 2.331 408 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 408 E C 1.093 177.676 176.600 -0.029 0.000 1.008 408 E CA 0.623 56.989 56.400 -0.057 0.000 0.843 408 E CB -0.011 29.659 29.700 -0.050 0.000 0.761 408 E HN 0.514 nan 8.360 nan 0.000 0.507 409 N N -0.467 118.220 118.700 -0.021 0.000 2.214 409 N HA 0.053 4.793 4.740 -0.000 0.000 0.214 409 N C 0.231 175.746 175.510 0.008 0.000 1.132 409 N CA 0.548 53.597 53.050 -0.002 0.000 0.856 409 N CB 1.608 40.098 38.487 0.004 0.000 1.020 409 N HN 0.117 nan 8.380 nan 0.000 0.509 410 G N 1.897 110.698 108.800 0.002 0.000 2.289 410 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.280 410 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.280 410 G C -0.308 174.611 174.900 0.032 0.000 1.089 410 G CA -0.118 44.991 45.100 0.016 0.000 0.939 410 G HN 0.317 nan 8.290 nan 0.000 0.499 411 I N 0.905 121.494 120.570 0.031 0.000 2.478 411 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 411 I C 0.679 176.844 176.117 0.079 0.000 1.042 411 I CA -0.835 60.500 61.300 0.058 0.000 1.067 411 I CB 2.114 40.149 38.000 0.058 0.000 1.233 411 I HN 0.321 nan 8.210 nan 0.000 0.431 412 S N 5.760 121.521 115.700 0.101 0.000 2.488 412 S HA 0.494 4.964 4.470 -0.000 0.000 0.278 412 S C -0.362 174.347 174.600 0.182 0.000 1.259 412 S CA -0.550 57.731 58.200 0.135 0.000 1.061 412 S CB 0.656 63.934 63.200 0.130 0.000 0.910 412 S HN 0.359 nan 8.310 nan 0.000 0.491 413 V N 4.968 125.036 119.914 0.255 0.000 2.483 413 V HA 0.359 4.479 4.120 -0.000 0.000 0.297 413 V C -0.337 175.952 176.094 0.326 0.000 1.027 413 V CA -0.939 61.546 62.300 0.308 0.000 0.855 413 V CB 1.455 33.530 31.823 0.419 0.000 0.995 413 V HN 1.041 nan 8.190 nan 0.000 0.424 414 W N 8.570 129.909 121.300 0.066 0.000 2.437 414 W HA 0.307 4.967 4.660 -0.000 0.000 0.312 414 W C -2.190 174.295 176.519 -0.058 0.000 1.242 414 W CA -2.432 54.918 57.345 0.008 0.000 1.340 414 W CB 1.714 31.163 29.460 -0.018 0.000 1.327 414 W HN 0.441 nan 8.180 nan 0.000 0.476 415 P HA -0.016 nan 4.420 nan 0.000 0.238 415 P C 1.075 177.819 177.300 -0.928 0.000 1.679 415 P CA 0.634 63.181 63.100 -0.921 0.000 1.080 415 P CB -0.201 30.758 31.700 -1.236 0.000 1.961 416 G N 3.216 111.835 108.800 -0.302 0.000 2.587 416 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 416 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 416 G C 1.225 176.059 174.900 -0.111 0.000 1.240 416 G CA 1.002 46.120 45.100 0.030 0.000 0.794 416 G HN 0.469 nan 8.290 nan 0.000 0.580 417 Y N 0.155 120.413 120.300 -0.070 0.000 2.309 417 Y HA -0.275 4.275 4.550 -0.000 0.000 0.276 417 Y C 2.193 178.043 175.900 -0.083 0.000 1.267 417 Y CA 1.260 59.319 58.100 -0.067 0.000 1.218 417 Y CB -0.938 37.469 38.460 -0.088 0.000 0.951 417 Y HN 0.117 nan 8.280 nan 0.000 0.548 418 L N 0.945 121.783 121.223 -0.642 0.000 2.201 418 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 418 L C 1.186 177.937 176.870 -0.198 0.000 1.105 418 L CA 0.886 55.460 54.840 -0.443 0.000 0.775 418 L CB -1.012 40.704 42.059 -0.572 0.000 0.913 418 L HN 0.276 nan 8.230 nan 0.000 0.440 419 E N -1.004 119.116 120.200 -0.133 0.000 2.485 419 E HA -0.030 4.320 4.350 -0.000 0.000 0.266 419 E C 0.944 177.531 176.600 -0.021 0.000 1.137 419 E CA 0.890 57.272 56.400 -0.030 0.000 1.010 419 E CB 0.326 30.048 29.700 0.037 0.000 0.986 419 E HN 0.108 nan 8.360 nan 0.000 0.460 420 T N 0.178 114.727 114.554 -0.009 0.000 1.878 420 T HA 0.183 4.533 4.350 -0.000 0.000 0.182 420 T C 0.173 174.871 174.700 -0.003 0.000 0.686 420 T CA -0.559 61.537 62.100 -0.007 0.000 1.483 420 T CB 0.204 69.066 68.868 -0.010 0.000 3.294 420 T HN 0.450 nan 8.240 nan 0.000 0.405 421 M N 3.203 122.799 119.600 -0.006 0.000 2.931 421 M HA -0.109 4.371 4.480 -0.000 0.000 0.431 421 M C 1.778 178.071 176.300 -0.012 0.000 1.754 421 M CA 0.320 55.615 55.300 -0.008 0.000 1.215 421 M CB -0.222 32.372 32.600 -0.010 0.000 2.015 421 M HN 0.631 nan 8.290 nan 0.000 0.488 422 Q N 1.640 121.434 119.800 -0.009 0.000 2.188 422 Q HA -0.251 4.089 4.340 -0.000 0.000 0.217 422 Q C 0.197 176.178 176.000 -0.032 0.000 1.018 422 Q CA 1.881 57.676 55.803 -0.013 0.000 0.910 422 Q CB -0.508 28.224 28.738 -0.009 0.000 0.979 422 Q HN 0.738 nan 8.270 nan 0.000 0.413 423 S N 1.060 116.742 115.700 -0.031 0.000 4.216 423 S HA -0.154 4.316 4.470 -0.000 0.000 0.260 423 S C -0.190 174.371 174.600 -0.065 0.000 0.746 423 S CA 0.590 58.765 58.200 -0.041 0.000 1.304 423 S CB -1.378 61.798 63.200 -0.039 0.000 1.988 423 S HN 0.905 nan 8.310 nan 0.000 0.386 424 S N 1.276 116.940 115.700 -0.060 0.000 3.449 424 S HA -0.200 4.270 4.470 -0.000 0.000 0.857 424 S C 0.594 175.120 174.600 -0.125 0.000 1.187 424 S CA 0.519 58.673 58.200 -0.076 0.000 0.927 424 S CB -0.285 62.871 63.200 -0.074 0.000 0.661 424 S HN 1.133 nan 8.310 nan 0.000 0.275 425 L N 3.717 124.868 121.223 -0.119 0.000 2.209 425 L HA 0.293 4.633 4.340 -0.000 0.000 0.207 425 L C 2.159 178.811 176.870 -0.362 0.000 1.094 425 L CA 2.134 56.852 54.840 -0.203 0.000 0.790 425 L CB -0.457 41.558 42.059 -0.073 0.000 0.932 425 L HN 0.802 nan 8.230 nan 0.000 0.447 426 E N -0.458 119.651 120.200 -0.152 0.000 2.072 426 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 426 E C 2.171 178.695 176.600 -0.127 0.000 0.982 426 E CA 0.949 57.314 56.400 -0.059 0.000 0.803 426 E CB -0.152 29.569 29.700 0.034 0.000 0.755 426 E HN 0.491 nan 8.360 nan 0.000 0.453 427 Q N -0.362 119.352 119.800 -0.143 0.000 2.217 427 Q HA -0.224 4.116 4.340 -0.000 0.000 0.209 427 Q C 1.801 177.651 176.000 -0.250 0.000 0.988 427 Q CA 1.242 56.955 55.803 -0.151 0.000 0.878 427 Q CB -0.156 28.502 28.738 -0.133 0.000 0.909 427 Q HN 0.197 nan 8.270 nan 0.000 0.424 428 L N -1.302 119.687 121.223 -0.391 0.000 2.023 428 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 428 L C 1.989 178.577 176.870 -0.470 0.000 1.073 428 L CA 1.688 56.147 54.840 -0.635 0.000 0.745 428 L CB -1.000 40.660 42.059 -0.665 0.000 0.900 428 L HN 0.241 nan 8.230 nan 0.000 0.435 429 Y N -0.038 120.203 120.300 -0.097 0.000 2.151 429 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 429 Y C 2.787 178.686 175.900 -0.002 0.000 1.166 429 Y CA 1.014 59.130 58.100 0.026 0.000 1.163 429 Y CB -0.589 37.896 38.460 0.042 0.000 0.974 429 Y HN 0.340 nan 8.280 nan 0.000 0.511 430 S N -0.289 115.465 115.700 0.090 0.000 2.489 430 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 430 S C 1.665 176.259 174.600 -0.010 0.000 0.995 430 S CA 0.943 59.174 58.200 0.052 0.000 0.934 430 S CB -0.104 63.117 63.200 0.035 0.000 0.771 430 S HN 0.442 nan 8.310 nan 0.000 0.522 431 K N 0.147 120.485 120.400 -0.104 0.000 2.063 431 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 431 K C 1.638 178.203 176.600 -0.058 0.000 1.039 431 K CA 0.680 56.870 56.287 -0.162 0.000 0.957 431 K CB -0.386 31.913 32.500 -0.336 0.000 0.764 431 K HN 0.221 nan 8.250 nan 0.000 0.447 432 Y N 2.329 122.612 120.300 -0.029 0.000 2.241 432 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 432 Y C 1.871 177.778 175.900 0.011 0.000 1.166 432 Y CA 1.206 59.296 58.100 -0.016 0.000 1.203 432 Y CB -0.518 37.981 38.460 0.066 0.000 0.977 432 Y HN 0.272 nan 8.280 nan 0.000 0.529 433 D N -0.438 120.072 120.400 0.183 0.000 2.194 433 D HA -0.103 4.537 4.640 -0.000 0.000 0.204 433 D C 1.651 177.992 176.300 0.069 0.000 0.964 433 D CA 0.807 54.876 54.000 0.115 0.000 0.846 433 D CB -0.172 40.690 40.800 0.105 0.000 0.962 433 D HN 0.467 nan 8.370 nan 0.000 0.490 434 E N -0.462 119.762 120.200 0.040 0.000 2.478 434 E HA 0.012 4.362 4.350 -0.000 0.000 0.198 434 E C 1.609 178.231 176.600 0.035 0.000 1.046 434 E CA 0.298 56.694 56.400 -0.007 0.000 0.870 434 E CB 0.196 29.871 29.700 -0.041 0.000 0.818 434 E HN 0.260 nan 8.360 nan 0.000 0.527 435 M N -1.334 118.307 119.600 0.068 0.000 2.571 435 M HA 0.063 4.543 4.480 -0.000 0.000 0.259 435 M C 0.350 176.755 176.300 0.175 0.000 1.205 435 M CA 0.042 55.393 55.300 0.086 0.000 1.138 435 M CB 1.094 33.675 32.600 -0.032 0.000 1.329 435 M HN -0.189 nan 8.290 nan 0.000 0.503 436 S N 1.461 117.239 115.700 0.131 0.000 3.896 436 S HA -0.079 4.391 4.470 -0.000 0.000 0.589 436 S C -0.640 174.022 174.600 0.103 0.000 0.691 436 S CA -0.110 58.163 58.200 0.121 0.000 1.396 436 S CB -1.136 62.157 63.200 0.155 0.000 0.831 436 S HN 0.406 nan 8.310 nan 0.000 0.800 437 I N 5.894 126.506 120.570 0.070 0.000 2.502 437 I HA 0.191 4.361 4.170 -0.000 0.000 0.276 437 I C 1.646 177.772 176.117 0.015 0.000 1.057 437 I CA -0.903 60.422 61.300 0.043 0.000 1.163 437 I CB 0.779 38.765 38.000 -0.024 0.000 1.288 437 I HN 0.554 nan 8.210 nan 0.000 0.479 438 L N 4.734 125.969 121.223 0.021 0.000 2.239 438 L HA -0.277 4.063 4.340 -0.000 0.000 0.242 438 L C 0.228 176.892 176.870 -0.343 0.000 1.130 438 L CA 2.234 57.022 54.840 -0.086 0.000 0.852 438 L CB -0.729 41.407 42.059 0.129 0.000 0.959 438 L HN 0.352 nan 8.230 nan 0.000 0.447 439 F N -2.253 117.664 119.950 -0.056 0.000 2.611 439 F HA 0.435 4.962 4.527 -0.000 0.000 0.324 439 F C 0.025 175.821 175.800 -0.008 0.000 1.061 439 F CA -0.773 57.208 58.000 -0.031 0.000 0.954 439 F CB 1.995 40.981 39.000 -0.024 0.000 1.301 439 F HN -0.338 nan 8.300 nan 0.000 0.482 440 T N 1.975 116.662 114.554 0.220 0.000 2.847 440 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 440 T C -1.044 173.781 174.700 0.207 0.000 0.998 440 T CA -0.689 61.516 62.100 0.174 0.000 0.967 440 T CB 1.101 70.160 68.868 0.318 0.000 0.954 440 T HN 0.517 nan 8.240 nan 0.000 0.441 441 V N 2.781 122.789 119.914 0.156 0.000 2.435 441 V HA 0.739 4.859 4.120 -0.000 0.000 0.290 441 V C -0.554 175.627 176.094 0.145 0.000 1.030 441 V CA -0.916 61.468 62.300 0.139 0.000 0.881 441 V CB 1.014 32.889 31.823 0.086 0.000 0.983 441 V HN 0.765 nan 8.190 nan 0.000 0.445 442 L N 4.833 126.149 121.223 0.154 0.000 2.325 442 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 442 L C -0.576 176.352 176.870 0.095 0.000 1.023 442 L CA -0.867 54.061 54.840 0.147 0.000 0.811 442 L CB 2.125 44.299 42.059 0.191 0.000 1.249 442 L HN 0.520 nan 8.230 nan 0.000 0.431 443 V N 1.766 121.725 119.914 0.074 0.000 2.443 443 V HA 0.478 4.598 4.120 -0.000 0.000 0.293 443 V C 0.243 176.364 176.094 0.045 0.000 1.021 443 V CA -0.228 62.094 62.300 0.037 0.000 0.848 443 V CB 1.982 33.810 31.823 0.009 0.000 0.998 443 V HN 1.014 nan 8.190 nan 0.000 0.424 444 T N 1.282 115.860 114.554 0.041 0.000 2.644 444 T HA 0.458 4.808 4.350 -0.000 0.000 0.253 444 T C 0.734 175.447 174.700 0.021 0.000 0.910 444 T CA -0.201 61.925 62.100 0.043 0.000 1.066 444 T CB 1.514 70.422 68.868 0.068 0.000 1.484 444 T HN 0.336 nan 8.240 nan 0.000 0.560 445 E N 0.906 121.120 120.200 0.022 0.000 2.122 445 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 445 E C 2.053 178.654 176.600 0.002 0.000 0.977 445 E CA 1.640 58.045 56.400 0.010 0.000 0.820 445 E CB -1.041 28.666 29.700 0.011 0.000 0.770 445 E HN 0.852 nan 8.360 nan 0.000 0.462 446 T N -1.620 112.942 114.554 0.013 0.000 3.570 446 T HA 0.007 4.357 4.350 -0.000 0.000 0.258 446 T C 0.992 175.673 174.700 -0.032 0.000 1.178 446 T CA 1.009 63.112 62.100 0.004 0.000 1.002 446 T CB -0.356 68.535 68.868 0.039 0.000 0.993 446 T HN -0.051 nan 8.240 nan 0.000 0.567 447 T N 0.635 115.167 114.554 -0.037 0.000 3.556 447 T HA 0.321 4.671 4.350 -0.000 0.000 0.204 447 T C 1.685 176.346 174.700 -0.065 0.000 0.896 447 T CA -0.075 61.984 62.100 -0.069 0.000 1.380 447 T CB -0.550 68.288 68.868 -0.049 0.000 1.584 447 T HN 0.194 nan 8.240 nan 0.000 0.411 448 L N 1.293 122.491 121.223 -0.041 0.000 2.223 448 L HA -0.388 3.952 4.340 -0.000 0.000 0.230 448 L C 2.496 179.345 176.870 -0.034 0.000 1.110 448 L CA 2.010 56.832 54.840 -0.031 0.000 0.834 448 L CB -0.414 41.635 42.059 -0.017 0.000 0.915 448 L HN 0.483 nan 8.230 nan 0.000 0.450 449 E N -0.453 119.726 120.200 -0.036 0.000 2.001 449 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 449 E C 1.583 178.152 176.600 -0.051 0.000 1.002 449 E CA 1.772 58.151 56.400 -0.034 0.000 0.819 449 E CB -0.231 29.453 29.700 -0.028 0.000 0.769 449 E HN 0.748 nan 8.360 nan 0.000 0.454 450 N N -1.054 117.598 118.700 -0.080 0.000 2.392 450 N HA 0.057 4.797 4.740 -0.000 0.000 0.177 450 N C 1.155 176.525 175.510 -0.235 0.000 1.066 450 N CA 0.950 53.927 53.050 -0.121 0.000 0.895 450 N CB 0.864 39.281 38.487 -0.117 0.000 0.988 450 N HN 0.304 nan 8.380 nan 0.000 0.457 451 G N -0.741 107.929 108.800 -0.216 0.000 2.194 451 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 451 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 451 G C -0.359 174.338 174.900 -0.338 0.000 0.987 451 G CA 0.020 44.947 45.100 -0.287 0.000 0.635 451 G HN 0.219 nan 8.290 nan 0.000 0.520 452 L N 1.460 122.489 121.223 -0.323 0.000 2.499 452 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 452 L C 0.868 177.576 176.870 -0.270 0.000 1.195 452 L CA 0.485 55.143 54.840 -0.303 0.000 0.882 452 L CB 0.251 42.141 42.059 -0.281 0.000 1.133 452 L HN 0.528 nan 8.230 nan 0.000 0.483 453 I N 0.333 120.736 120.570 -0.278 0.000 2.730 453 I HA 0.467 4.637 4.170 -0.000 0.000 0.298 453 I C -0.443 175.496 176.117 -0.296 0.000 1.089 453 I CA -0.462 60.710 61.300 -0.213 0.000 1.041 453 I CB 1.975 39.923 38.000 -0.086 0.000 1.235 453 I HN 0.312 nan 8.210 nan 0.000 0.423 454 H N 5.436 124.505 119.070 -0.000 0.000 2.459 454 H HA 0.674 5.230 4.556 -0.000 0.000 0.332 454 H C -0.856 174.489 175.328 0.028 0.000 1.094 454 H CA -0.531 55.521 56.048 0.005 0.000 1.224 454 H CB 1.960 31.736 29.762 0.023 0.000 1.449 454 H HN 0.668 nan 8.280 nan 0.000 0.484 455 L N 0.579 121.879 121.223 0.128 0.000 2.319 455 L HA 0.646 4.986 4.340 -0.000 0.000 0.267 455 L C 0.088 177.039 176.870 0.134 0.000 1.011 455 L CA -0.964 53.947 54.840 0.120 0.000 0.818 455 L CB 1.319 43.406 42.059 0.047 0.000 1.316 455 L HN 0.435 nan 8.230 nan 0.000 0.432 456 R N 0.115 120.706 120.500 0.151 0.000 2.867 456 R HA 0.718 5.058 4.340 -0.000 0.000 0.227 456 R C -0.148 176.220 176.300 0.112 0.000 1.372 456 R CA -0.023 56.107 56.100 0.050 0.000 1.083 456 R CB 1.747 31.982 30.300 -0.108 0.000 1.596 456 R HN 0.974 nan 8.270 nan 0.000 0.522 457 S N -1.581 114.059 115.700 -0.099 0.000 3.362 457 S HA 0.489 4.959 4.470 -0.000 0.000 0.235 457 S C 0.563 174.922 174.600 -0.402 0.000 1.026 457 S CA -0.448 57.510 58.200 -0.403 0.000 1.257 457 S CB 1.239 64.271 63.200 -0.280 0.000 1.187 457 S HN 0.645 nan 8.310 nan 0.000 0.660 458 R N -0.804 119.465 120.500 -0.385 0.000 4.561 458 R HA 0.164 4.504 4.340 -0.000 0.000 0.099 458 R C 1.217 177.433 176.300 -0.140 0.000 0.984 458 R CA 0.663 56.632 56.100 -0.218 0.000 0.730 458 R CB -0.809 29.347 30.300 -0.239 0.000 0.928 458 R HN 0.675 nan 8.270 nan 0.000 0.373 459 D N 1.365 121.691 120.400 -0.125 0.000 2.156 459 D HA -0.191 4.449 4.640 -0.000 0.000 0.190 459 D C 1.402 177.674 176.300 -0.047 0.000 0.998 459 D CA 2.466 56.436 54.000 -0.050 0.000 0.842 459 D CB -1.012 39.775 40.800 -0.022 0.000 0.974 459 D HN 0.490 nan 8.370 nan 0.000 0.447 460 T N -1.540 112.979 114.554 -0.057 0.000 3.139 460 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 460 T C 1.294 175.966 174.700 -0.045 0.000 1.164 460 T CA 1.158 63.242 62.100 -0.027 0.000 1.075 460 T CB -0.820 68.057 68.868 0.015 0.000 0.904 460 T HN 0.306 nan 8.240 nan 0.000 0.540 461 T N 1.901 116.405 114.554 -0.083 0.000 3.628 461 T HA -0.266 4.084 4.350 -0.000 0.000 0.360 461 T C 0.267 174.915 174.700 -0.088 0.000 0.761 461 T CA 1.196 63.237 62.100 -0.099 0.000 1.827 461 T CB -1.972 66.852 68.868 -0.072 0.000 1.843 461 T HN 0.795 nan 8.240 nan 0.000 0.713 462 M N -0.843 118.722 119.600 -0.058 0.000 2.219 462 M HA 0.686 5.166 4.480 -0.000 0.000 0.280 462 M C 0.180 176.465 176.300 -0.025 0.000 1.189 462 M CA -0.537 54.750 55.300 -0.022 0.000 1.010 462 M CB 1.062 33.680 32.600 0.029 0.000 1.422 462 M HN -0.021 nan 8.290 nan 0.000 0.504 463 K N -0.320 120.079 120.400 -0.002 0.000 2.556 463 K HA 0.552 4.872 4.320 -0.000 0.000 0.274 463 K C -1.659 174.964 176.600 0.039 0.000 0.966 463 K CA -0.858 55.434 56.287 0.009 0.000 0.865 463 K CB 3.049 35.527 32.500 -0.036 0.000 1.444 463 K HN 0.886 nan 8.250 nan 0.000 0.433 464 E N 1.323 121.573 120.200 0.083 0.000 2.409 464 E HA 0.310 4.660 4.350 -0.000 0.000 0.280 464 E C -1.155 175.569 176.600 0.207 0.000 1.079 464 E CA -0.908 55.554 56.400 0.103 0.000 0.840 464 E CB 1.042 30.751 29.700 0.016 0.000 1.309 464 E HN 0.347 nan 8.360 nan 0.000 0.447 465 M N 1.446 121.135 119.600 0.148 0.000 2.245 465 M HA 0.572 5.052 4.480 -0.000 0.000 0.292 465 M C -0.065 176.159 176.300 -0.127 0.000 1.176 465 M CA -0.515 54.742 55.300 -0.071 0.000 1.035 465 M CB 0.924 33.503 32.600 -0.035 0.000 1.440 465 M HN 0.761 nan 8.290 nan 0.000 0.494 466 M N 0.536 120.026 119.600 -0.185 0.000 2.483 466 M HA 0.124 4.604 4.480 -0.000 0.000 0.266 466 M C -1.671 174.576 176.300 -0.088 0.000 0.936 466 M CA -0.559 54.665 55.300 -0.126 0.000 0.843 466 M CB 0.955 33.450 32.600 -0.174 0.000 1.911 466 M HN 0.756 nan 8.290 nan 0.000 0.563 467 H N 4.908 123.913 119.070 -0.108 0.000 2.964 467 H HA 0.131 4.687 4.556 -0.000 0.000 0.328 467 H C 0.831 176.111 175.328 -0.079 0.000 1.030 467 H CA 1.443 57.441 56.048 -0.084 0.000 1.445 467 H CB 0.959 30.686 29.762 -0.057 0.000 1.449 467 H HN 0.881 nan 8.280 nan 0.000 0.581 468 I N 3.284 123.983 120.570 0.215 0.000 2.315 468 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 468 I C 2.243 178.429 176.117 0.115 0.000 1.125 468 I CA 1.540 62.912 61.300 0.119 0.000 1.392 468 I CB -0.085 37.962 38.000 0.078 0.000 1.065 468 I HN 0.546 nan 8.210 nan 0.000 0.424 469 S N 1.139 116.930 115.700 0.151 0.000 2.348 469 S HA -0.225 4.245 4.470 -0.000 0.000 0.221 469 S C 1.738 176.312 174.600 -0.043 0.000 1.033 469 S CA 1.369 59.535 58.200 -0.057 0.000 1.010 469 S CB -0.214 62.780 63.200 -0.343 0.000 0.891 469 S HN 0.468 nan 8.310 nan 0.000 0.442 470 K N 0.797 121.174 120.400 -0.038 0.000 2.632 470 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 470 K C 1.221 177.839 176.600 0.030 0.000 1.023 470 K CA -0.009 56.274 56.287 -0.007 0.000 1.098 470 K CB -0.074 32.422 32.500 -0.006 0.000 0.862 470 K HN 0.296 nan 8.250 nan 0.000 0.504 471 L N 1.220 122.460 121.223 0.028 0.000 2.145 471 L HA -0.078 4.262 4.340 -0.000 0.000 0.201 471 L C 1.858 178.785 176.870 0.095 0.000 1.075 471 L CA 1.676 56.546 54.840 0.050 0.000 0.773 471 L CB -0.202 41.866 42.059 0.014 0.000 0.936 471 L HN -0.008 nan 8.230 nan 0.000 0.451 472 K N -0.969 119.464 120.400 0.056 0.000 2.152 472 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 472 K C 1.812 178.442 176.600 0.050 0.000 1.048 472 K CA 2.040 58.356 56.287 0.048 0.000 0.933 472 K CB -1.032 31.484 32.500 0.027 0.000 0.721 472 K HN 0.386 nan 8.250 nan 0.000 0.447 473 D N -0.314 120.121 120.400 0.057 0.000 2.084 473 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 473 D C 1.613 177.955 176.300 0.070 0.000 0.985 473 D CA 1.121 55.152 54.000 0.052 0.000 0.826 473 D CB -0.126 40.703 40.800 0.049 0.000 0.978 473 D HN 0.196 nan 8.370 nan 0.000 0.456 474 F N 2.166 122.090 119.950 -0.042 0.000 2.041 474 F HA -0.315 4.212 4.527 -0.000 0.000 0.296 474 F C 2.369 178.135 175.800 -0.056 0.000 1.147 474 F CA 1.743 59.705 58.000 -0.062 0.000 1.214 474 F CB -0.911 38.015 39.000 -0.123 0.000 0.947 474 F HN -0.075 nan 8.300 nan 0.000 0.511 475 L N 0.196 121.305 121.223 -0.190 0.000 1.978 475 L HA -0.322 4.018 4.340 -0.000 0.000 0.218 475 L C 2.612 179.395 176.870 -0.145 0.000 1.075 475 L CA 2.087 56.764 54.840 -0.270 0.000 0.767 475 L CB -1.038 40.985 42.059 -0.058 0.000 0.890 475 L HN 0.310 nan 8.230 nan 0.000 0.434 476 I N -0.434 120.102 120.570 -0.057 0.000 2.229 476 I HA -0.352 3.818 4.170 -0.000 0.000 0.250 476 I C 2.638 178.732 176.117 -0.039 0.000 1.096 476 I CA 1.384 62.671 61.300 -0.022 0.000 1.358 476 I CB -0.315 37.683 38.000 -0.003 0.000 1.047 476 I HN 0.304 nan 8.210 nan 0.000 0.422 477 K N -0.438 119.909 120.400 -0.089 0.000 2.166 477 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 477 K C 1.928 178.453 176.600 -0.124 0.000 1.052 477 K CA 0.883 57.115 56.287 -0.091 0.000 0.969 477 K CB -0.519 31.933 32.500 -0.081 0.000 0.761 477 K HN 0.279 nan 8.250 nan 0.000 0.459 478 Y N 1.962 122.032 120.300 -0.385 0.000 2.081 478 Y HA -0.238 4.312 4.550 -0.000 0.000 0.280 478 Y C 1.986 177.792 175.900 -0.156 0.000 1.163 478 Y CA 1.764 59.651 58.100 -0.357 0.000 1.135 478 Y CB -0.263 37.845 38.460 -0.587 0.000 0.970 478 Y HN -0.080 nan 8.280 nan 0.000 0.498 479 I N -1.044 119.592 120.570 0.110 0.000 2.286 479 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 479 I C 2.781 178.912 176.117 0.023 0.000 1.104 479 I CA 1.382 62.739 61.300 0.096 0.000 1.397 479 I CB -0.703 37.378 38.000 0.135 0.000 1.072 479 I HN 0.269 nan 8.210 nan 0.000 0.417 480 S N 0.123 115.825 115.700 0.003 0.000 2.359 480 S HA -0.268 4.202 4.470 -0.000 0.000 0.223 480 S C 2.291 176.875 174.600 -0.027 0.000 1.039 480 S CA 2.391 60.591 58.200 -0.001 0.000 1.042 480 S CB -0.368 62.827 63.200 -0.009 0.000 0.915 480 S HN 0.395 nan 8.310 nan 0.000 0.439 481 S N 0.572 116.228 115.700 -0.072 0.000 2.355 481 S HA 0.041 4.511 4.470 -0.000 0.000 0.222 481 S C 2.193 176.736 174.600 -0.096 0.000 1.031 481 S CA 1.256 59.404 58.200 -0.087 0.000 0.993 481 S CB -0.894 62.236 63.200 -0.117 0.000 0.859 481 S HN 0.749 nan 8.310 nan 0.000 0.453 482 A N 1.659 124.391 122.820 -0.147 0.000 1.927 482 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 482 A C 2.045 179.643 177.584 0.023 0.000 1.185 482 A CA 1.907 53.875 52.037 -0.115 0.000 0.639 482 A CB -0.697 18.178 19.000 -0.208 0.000 0.820 482 A HN 0.478 nan 8.150 nan 0.000 0.451 483 K N -0.194 120.236 120.400 0.049 0.000 2.442 483 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 483 K C -0.336 176.255 176.600 -0.015 0.000 1.044 483 K CA 0.806 57.122 56.287 0.049 0.000 0.948 483 K CB -0.334 32.214 32.500 0.080 0.000 0.762 483 K HN 0.438 nan 8.250 nan 0.000 0.472 484 N N 0.450 119.133 118.700 -0.029 0.000 3.301 484 N HA 0.128 4.868 4.740 -0.000 0.000 0.289 484 N C -1.416 174.056 175.510 -0.064 0.000 1.343 484 N CA -0.242 52.781 53.050 -0.045 0.000 1.136 484 N CB 0.807 39.270 38.487 -0.040 0.000 1.402 484 N HN -0.174 nan 8.380 nan 0.000 0.516 485 V N 0.000 119.862 119.914 -0.087 0.000 2.409 485 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 485 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 485 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 485 V HN 0.000 nan 8.190 nan 0.000 0.556