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 1l9x_1_D DATA FIRST_RESID -8 DATA SEQUENCE GLVPRXXXXX XXXXXAKKPI IGILMQKCRN KVMKNYGRYY IAASYVKYLE DATA SEQUENCE SAGARVVPVR LDLTEKDYEI LFKSINGILF PGGSVDLRRS DYAKVAKIFY DATA SEQUENCE NLSIQSFDDG DYFPVWGTCL GFEELSLLIS GECLLTATDT VDVAMPLNFT DATA SEQUENCE GGQLHSRMFQ NFPTELLLSL AVEPLTANFH KWSLSVKNFT MNEKLKKFFN DATA SEQUENCE VLTTNTDGKI EFISTMEGYK YPVYGVQWHP EKAPYEWKNL DGISHAPNAV DATA SEQUENCE KTAFYLAEFF VNEARKNNHH FKSESEEEKA LIYQFSPIYT GNISSFQQCY DATA SEQUENCE IFD 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -8 G C 0.000 174.889 174.900 -0.019 0.000 0.946 -8 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 -7 L N -0.352 120.874 121.223 0.005 0.000 2.416 -7 L HA 0.629 4.969 4.340 -0.000 0.000 0.263 -7 L C 0.317 177.178 176.870 -0.014 0.000 1.065 -7 L CA -1.262 53.574 54.840 -0.008 0.000 0.798 -7 L CB 1.591 43.642 42.059 -0.014 0.000 1.267 -7 L HN 0.265 nan 8.230 nan 0.000 0.467 -6 V N 2.186 122.064 119.914 -0.060 0.000 2.427 -6 V HA 0.181 4.301 4.120 -0.000 0.000 0.268 -6 V C -1.707 174.268 176.094 -0.199 0.000 1.046 -6 V CA -1.206 61.028 62.300 -0.110 0.000 0.970 -6 V CB 0.442 32.210 31.823 -0.092 0.000 1.001 -6 V HN 0.621 nan 8.190 nan 0.000 0.476 -5 P HA 0.580 nan 4.420 nan 0.000 0.274 -5 P C -0.358 176.712 177.300 -0.383 0.000 1.237 -5 P CA -0.140 62.607 63.100 -0.590 0.000 0.793 -5 P CB 0.982 31.883 31.700 -1.332 0.000 0.977 8 K N 0.455 120.835 120.400 -0.034 0.000 2.095 8 K HA 0.602 4.922 4.320 -0.000 0.000 0.252 8 K C -0.509 176.074 176.600 -0.029 0.000 0.977 8 K CA -0.499 55.767 56.287 -0.034 0.000 0.900 8 K CB 1.321 33.792 32.500 -0.049 0.000 1.060 8 K HN 0.230 nan 8.250 nan 0.000 0.449 9 K N 2.618 123.008 120.400 -0.016 0.000 2.762 9 K HA 0.216 4.535 4.320 -0.000 0.000 0.180 9 K C -2.499 174.097 176.600 -0.007 0.000 1.067 9 K CA -1.439 54.844 56.287 -0.007 0.000 0.973 9 K CB 0.981 33.490 32.500 0.016 0.000 1.290 9 K HN 0.413 nan 8.250 nan 0.000 0.604 10 P HA 0.059 nan 4.420 nan 0.000 0.266 10 P C -0.434 176.829 177.300 -0.062 0.000 1.195 10 P CA 0.233 63.286 63.100 -0.078 0.000 0.768 10 P CB 0.983 32.584 31.700 -0.164 0.000 0.838 11 I N 3.660 124.211 120.570 -0.031 0.000 2.436 11 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 11 I C 0.282 176.373 176.117 -0.043 0.000 1.010 11 I CA -0.895 60.408 61.300 0.005 0.000 1.098 11 I CB 1.697 39.785 38.000 0.148 0.000 1.266 11 I HN 0.170 nan 8.210 nan 0.000 0.434 12 I N 4.557 125.078 120.570 -0.081 0.000 2.474 12 I HA 0.487 4.656 4.170 -0.000 0.000 0.294 12 I C 0.570 176.670 176.117 -0.029 0.000 1.005 12 I CA -0.541 60.696 61.300 -0.104 0.000 1.113 12 I CB 2.108 39.991 38.000 -0.197 0.000 1.289 12 I HN 0.597 nan 8.210 nan 0.000 0.436 13 G N 6.150 114.949 108.800 -0.001 0.000 2.425 13 G HA2 0.736 4.696 3.960 -0.000 0.000 0.302 13 G HA3 0.736 4.696 3.960 -0.000 0.000 0.302 13 G C -0.715 174.151 174.900 -0.056 0.000 1.159 13 G CA -0.411 44.672 45.100 -0.029 0.000 0.865 13 G HN 0.493 nan 8.290 nan 0.000 0.515 14 I N 1.172 121.679 120.570 -0.104 0.000 2.499 14 I HA 0.224 4.394 4.170 -0.000 0.000 0.288 14 I C -0.144 175.865 176.117 -0.179 0.000 1.048 14 I CA -0.615 60.620 61.300 -0.108 0.000 1.062 14 I CB 2.140 40.080 38.000 -0.100 0.000 1.238 14 I HN 0.149 nan 8.210 nan 0.000 0.426 15 L N 6.033 127.154 121.223 -0.170 0.000 2.453 15 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 15 L C 0.386 177.140 176.870 -0.195 0.000 1.182 15 L CA 0.139 54.840 54.840 -0.233 0.000 0.858 15 L CB 0.482 42.324 42.059 -0.361 0.000 1.120 15 L HN 0.534 nan 8.230 nan 0.000 0.474 16 M N 2.661 122.129 119.600 -0.221 0.000 2.197 16 M HA 0.290 4.770 4.480 -0.000 0.000 0.305 16 M C -0.383 175.910 176.300 -0.013 0.000 1.162 16 M CA 0.097 55.290 55.300 -0.178 0.000 1.099 16 M CB 0.876 33.325 32.600 -0.251 0.000 1.430 16 M HN 0.556 nan 8.290 nan 0.000 0.481 17 Q N 0.088 119.895 119.800 0.012 0.000 2.416 17 Q HA 0.408 4.748 4.340 -0.000 0.000 0.281 17 Q C -1.468 174.725 176.000 0.322 0.000 1.067 17 Q CA -1.030 54.851 55.803 0.129 0.000 0.809 17 Q CB 2.691 31.381 28.738 -0.079 0.000 1.418 17 Q HN 0.453 nan 8.270 nan 0.000 0.411 18 K N 0.634 121.215 120.400 0.302 0.000 2.350 18 K HA 0.236 4.556 4.320 -0.000 0.000 0.279 18 K C -0.612 176.142 176.600 0.256 0.000 1.027 18 K CA -0.317 56.076 56.287 0.176 0.000 0.969 18 K CB 0.504 33.037 32.500 0.054 0.000 0.954 18 K HN 0.503 nan 8.250 nan 0.000 0.474 19 C N 2.386 121.804 119.300 0.197 0.000 2.637 19 C HA 0.112 4.572 4.460 -0.000 0.000 0.418 19 C C 1.775 176.794 174.990 0.048 0.000 1.319 19 C CA -0.339 58.753 59.018 0.123 0.000 1.949 19 C CB -0.517 27.247 27.740 0.041 0.000 2.639 19 C HN 0.953 nan 8.230 nan 0.000 0.594 20 R N 2.123 122.636 120.500 0.021 0.000 2.369 20 R HA 0.111 4.451 4.340 -0.000 0.000 0.210 20 R C 0.598 176.894 176.300 -0.007 0.000 0.881 20 R CA -0.230 55.881 56.100 0.019 0.000 1.031 20 R CB -0.203 30.122 30.300 0.043 0.000 1.184 20 R HN 0.628 nan 8.270 nan 0.000 0.581 21 N N 2.064 120.739 118.700 -0.042 0.000 2.452 21 N HA -0.052 4.688 4.740 -0.000 0.000 0.266 21 N C 0.281 175.780 175.510 -0.018 0.000 1.209 21 N CA 0.199 53.224 53.050 -0.043 0.000 0.929 21 N CB 1.398 39.834 38.487 -0.085 0.000 1.063 21 N HN 0.101 nan 8.380 nan 0.000 0.472 22 K N 3.527 123.924 120.400 -0.005 0.000 2.015 22 K HA -0.177 4.143 4.320 -0.000 0.000 0.220 22 K C 1.651 178.267 176.600 0.026 0.000 1.055 22 K CA 1.900 58.191 56.287 0.007 0.000 0.951 22 K CB -0.687 31.817 32.500 0.006 0.000 0.725 22 K HN 0.476 nan 8.250 nan 0.000 0.449 23 V N 0.802 120.739 119.914 0.037 0.000 2.332 23 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 23 V C 2.397 178.599 176.094 0.179 0.000 1.055 23 V CA 2.257 64.613 62.300 0.094 0.000 1.038 23 V CB -0.494 31.386 31.823 0.096 0.000 0.651 23 V HN 0.383 nan 8.190 nan 0.000 0.450 24 M N -0.701 118.954 119.600 0.093 0.000 2.159 24 M HA -0.218 4.262 4.480 -0.000 0.000 0.263 24 M C 2.295 178.679 176.300 0.140 0.000 1.063 24 M CA 1.743 57.097 55.300 0.089 0.000 1.110 24 M CB -0.450 32.099 32.600 -0.085 0.000 1.374 24 M HN 0.154 nan 8.290 nan 0.000 0.411 25 K N 0.641 121.086 120.400 0.074 0.000 2.113 25 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 25 K C 1.570 178.210 176.600 0.067 0.000 1.047 25 K CA 1.262 57.581 56.287 0.052 0.000 0.928 25 K CB -0.318 32.194 32.500 0.020 0.000 0.716 25 K HN 0.323 nan 8.250 nan 0.000 0.446 26 N N -0.468 118.273 118.700 0.069 0.000 2.149 26 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 26 N C 1.664 177.140 175.510 -0.057 0.000 1.019 26 N CA 1.435 54.471 53.050 -0.023 0.000 0.857 26 N CB -0.245 38.181 38.487 -0.101 0.000 0.997 26 N HN 0.304 nan 8.380 nan 0.000 0.426 27 Y N 0.217 120.521 120.300 0.006 0.000 2.243 27 Y HA 0.182 4.732 4.550 -0.000 0.000 0.293 27 Y C 1.855 177.776 175.900 0.035 0.000 1.124 27 Y CA 0.847 58.956 58.100 0.016 0.000 1.159 27 Y CB -0.118 38.345 38.460 0.006 0.000 1.008 27 Y HN 0.005 nan 8.280 nan 0.000 0.527 28 G N -1.684 107.240 108.800 0.207 0.000 2.506 28 G HA2 0.291 4.251 3.960 -0.000 0.000 0.292 28 G HA3 0.291 4.251 3.960 -0.000 0.000 0.292 28 G C -0.280 174.683 174.900 0.106 0.000 1.425 28 G CA -0.694 44.502 45.100 0.161 0.000 0.788 28 G HN -0.087 nan 8.290 nan 0.000 0.490 29 R N -1.456 119.077 120.500 0.056 0.000 2.100 29 R HA 0.239 4.579 4.340 -0.000 0.000 0.220 29 R C -0.159 175.979 176.300 -0.270 0.000 1.091 29 R CA 0.828 56.817 56.100 -0.185 0.000 0.986 29 R CB -0.024 30.031 30.300 -0.407 0.000 0.888 29 R HN 0.506 nan 8.270 nan 0.000 0.444 30 Y N -1.250 119.205 120.300 0.258 0.000 2.587 30 Y HA 0.393 4.943 4.550 -0.000 0.000 0.337 30 Y C -0.616 175.561 175.900 0.462 0.000 1.065 30 Y CA -1.215 57.071 58.100 0.310 0.000 1.126 30 Y CB 1.406 39.998 38.460 0.219 0.000 1.279 30 Y HN 0.002 nan 8.280 nan 0.000 0.489 31 Y N -1.331 119.214 120.300 0.409 0.000 2.656 31 Y HA 0.832 5.382 4.550 -0.000 0.000 0.334 31 Y C -2.226 173.833 175.900 0.266 0.000 1.179 31 Y CA -2.240 56.056 58.100 0.327 0.000 1.050 31 Y CB 1.270 39.809 38.460 0.131 0.000 1.308 31 Y HN 0.488 nan 8.280 nan 0.000 0.456 32 I N 2.549 123.198 120.570 0.131 0.000 2.548 32 I HA 0.617 4.787 4.170 -0.000 0.000 0.287 32 I C -0.508 175.693 176.117 0.141 0.000 1.103 32 I CA -1.313 59.953 61.300 -0.056 0.000 1.049 32 I CB 1.997 40.052 38.000 0.092 0.000 1.232 32 I HN 0.994 nan 8.210 nan 0.000 0.429 33 A N 4.129 126.946 122.820 -0.005 0.000 2.520 33 A HA 0.480 4.800 4.320 -0.000 0.000 0.245 33 A C 1.355 179.045 177.584 0.176 0.000 1.072 33 A CA 0.511 52.502 52.037 -0.078 0.000 0.761 33 A CB 0.630 19.308 19.000 -0.537 0.000 1.004 33 A HN 0.987 nan 8.150 nan 0.000 0.499 34 A N 2.399 125.335 122.820 0.193 0.000 2.024 34 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 34 A C 2.364 180.016 177.584 0.114 0.000 1.164 34 A CA 2.203 54.401 52.037 0.269 0.000 0.643 34 A CB -0.991 18.130 19.000 0.201 0.000 0.806 34 A HN 1.584 nan 8.150 nan 0.000 0.451 35 S N -1.027 114.700 115.700 0.045 0.000 2.400 35 S HA -0.246 4.224 4.470 -0.000 0.000 0.232 35 S C 1.766 176.289 174.600 -0.128 0.000 1.025 35 S CA 1.540 59.694 58.200 -0.078 0.000 0.993 35 S CB -0.896 62.292 63.200 -0.021 0.000 0.808 35 S HN 0.646 nan 8.310 nan 0.000 0.478 36 Y N 1.562 121.887 120.300 0.042 0.000 2.242 36 Y HA 0.005 4.554 4.550 -0.000 0.000 0.291 36 Y C 2.727 178.672 175.900 0.074 0.000 1.137 36 Y CA 0.788 58.925 58.100 0.063 0.000 1.181 36 Y CB -0.493 37.989 38.460 0.036 0.000 0.989 36 Y HN 0.122 nan 8.280 nan 0.000 0.527 37 V N 0.281 120.290 119.914 0.157 0.000 2.307 37 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 37 V C 2.050 178.145 176.094 0.001 0.000 1.045 37 V CA 1.901 64.231 62.300 0.051 0.000 1.024 37 V CB -0.531 31.299 31.823 0.011 0.000 0.651 37 V HN 0.340 nan 8.190 nan 0.000 0.449 38 K N -0.792 119.537 120.400 -0.120 0.000 2.103 38 K HA -0.231 4.088 4.320 -0.000 0.000 0.207 38 K C 2.186 178.674 176.600 -0.188 0.000 1.048 38 K CA 2.007 58.096 56.287 -0.329 0.000 0.930 38 K CB -0.452 31.460 32.500 -0.980 0.000 0.716 38 K HN 0.538 nan 8.250 nan 0.000 0.444 39 Y N 1.937 122.110 120.300 -0.212 0.000 2.097 39 Y HA -0.243 4.306 4.550 -0.001 0.000 0.282 39 Y C 1.791 177.719 175.900 0.046 0.000 1.152 39 Y CA 1.544 59.696 58.100 0.085 0.000 1.136 39 Y CB -0.351 38.158 38.460 0.082 0.000 0.975 39 Y HN -0.077 nan 8.280 nan 0.000 0.498 40 L N -0.151 121.086 121.223 0.022 0.000 2.056 40 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 40 L C 2.400 179.212 176.870 -0.098 0.000 1.078 40 L CA 1.649 56.420 54.840 -0.115 0.000 0.749 40 L CB -0.624 41.428 42.059 -0.011 0.000 0.901 40 L HN 0.274 nan 8.230 nan 0.000 0.433 41 E N 0.135 120.319 120.200 -0.027 0.000 2.110 41 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 41 E C 2.286 178.910 176.600 0.039 0.000 0.988 41 E CA 1.519 57.923 56.400 0.007 0.000 0.804 41 E CB -0.087 29.640 29.700 0.045 0.000 0.745 41 E HN 0.528 nan 8.360 nan 0.000 0.458 42 S N 0.702 116.448 115.700 0.077 0.000 2.440 42 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 42 S C 1.886 176.595 174.600 0.181 0.000 1.010 42 S CA 0.929 59.233 58.200 0.173 0.000 0.972 42 S CB 0.013 63.400 63.200 0.311 0.000 0.774 42 S HN 0.242 nan 8.310 nan 0.000 0.501 43 A N 0.304 123.119 122.820 -0.009 0.000 2.345 43 A HA 0.625 4.945 4.320 -0.000 0.000 0.225 43 A C 1.452 178.987 177.584 -0.082 0.000 1.243 43 A CA 0.229 52.196 52.037 -0.116 0.000 0.875 43 A CB -0.914 17.859 19.000 -0.378 0.000 0.929 43 A HN 1.556 nan 8.150 nan 0.000 0.502 44 G N -1.723 107.061 108.800 -0.026 0.000 2.171 44 G HA2 0.189 4.149 3.960 -0.000 0.000 0.238 44 G HA3 0.189 4.149 3.960 -0.000 0.000 0.238 44 G C 0.180 175.043 174.900 -0.062 0.000 1.039 44 G CA 0.251 45.335 45.100 -0.027 0.000 0.759 44 G HN 1.604 nan 8.290 nan 0.000 0.501 45 A N -0.642 122.130 122.820 -0.081 0.000 2.354 45 A HA 0.958 5.278 4.320 -0.000 0.000 0.321 45 A C 0.297 177.846 177.584 -0.058 0.000 1.125 45 A CA -0.648 51.328 52.037 -0.102 0.000 0.799 45 A CB 1.222 20.114 19.000 -0.180 0.000 1.293 45 A HN 0.447 nan 8.150 nan 0.000 0.452 46 R N -0.280 120.187 120.500 -0.056 0.000 2.643 46 R HA 0.673 5.013 4.340 -0.000 0.000 0.272 46 R C -1.204 175.027 176.300 -0.116 0.000 0.995 46 R CA -0.596 55.458 56.100 -0.075 0.000 1.032 46 R CB 1.914 32.193 30.300 -0.034 0.000 1.126 46 R HN 0.467 nan 8.270 nan 0.000 0.505 47 V N 1.906 121.706 119.914 -0.191 0.000 2.628 47 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 47 V C -0.639 175.367 176.094 -0.146 0.000 1.045 47 V CA -0.773 61.436 62.300 -0.152 0.000 0.905 47 V CB 2.135 33.861 31.823 -0.160 0.000 0.997 47 V HN 0.401 nan 8.190 nan 0.000 0.436 48 V N 6.037 125.905 119.914 -0.077 0.000 2.407 48 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 48 V C -2.357 173.669 176.094 -0.114 0.000 1.018 48 V CA -1.732 60.545 62.300 -0.038 0.000 0.842 48 V CB 2.391 34.277 31.823 0.104 0.000 0.996 48 V HN 0.760 nan 8.190 nan 0.000 0.426 49 P HA 0.206 nan 4.420 nan 0.000 0.276 49 P C -0.730 176.363 177.300 -0.344 0.000 1.235 49 P CA -0.022 62.839 63.100 -0.397 0.000 0.772 49 P CB 1.523 32.780 31.700 -0.738 0.000 0.871 50 V N 5.592 125.327 119.914 -0.298 0.000 2.347 50 V HA 0.275 4.395 4.120 -0.000 0.000 0.280 50 V C 1.177 177.134 176.094 -0.228 0.000 1.021 50 V CA -0.628 61.567 62.300 -0.175 0.000 0.847 50 V CB 0.688 32.422 31.823 -0.148 0.000 0.990 50 V HN 0.497 nan 8.190 nan 0.000 0.444 51 R N 3.503 123.893 120.500 -0.183 0.000 2.707 51 R HA 0.371 4.711 4.340 -0.000 0.000 0.270 51 R C 0.583 176.837 176.300 -0.077 0.000 1.083 51 R CA -0.319 55.625 56.100 -0.260 0.000 1.182 51 R CB 0.645 30.805 30.300 -0.233 0.000 1.084 51 R HN 0.616 nan 8.270 nan 0.000 0.528 52 L N 0.833 121.923 121.223 -0.222 0.000 2.693 52 L HA 0.084 4.424 4.340 -0.000 0.000 0.235 52 L C 0.365 177.278 176.870 0.071 0.000 1.127 52 L CA 0.140 54.953 54.840 -0.044 0.000 0.914 52 L CB 0.043 42.052 42.059 -0.082 0.000 1.193 52 L HN 0.671 nan 8.230 nan 0.000 0.502 53 D N -0.318 120.085 120.400 0.005 0.000 2.559 53 D HA 0.181 4.821 4.640 -0.000 0.000 0.234 53 D C 0.378 176.677 176.300 -0.001 0.000 1.226 53 D CA -0.095 53.930 54.000 0.042 0.000 0.830 53 D CB -0.036 40.787 40.800 0.038 0.000 1.028 53 D HN 0.119 nan 8.370 nan 0.000 0.492 54 L N 0.278 121.468 121.223 -0.055 0.000 2.448 54 L HA 0.447 4.787 4.340 -0.000 0.000 0.258 54 L C 1.128 177.820 176.870 -0.297 0.000 1.104 54 L CA -0.902 53.729 54.840 -0.348 0.000 0.800 54 L CB 0.997 42.552 42.059 -0.840 0.000 1.241 54 L HN 0.023 nan 8.230 nan 0.000 0.472 55 T N -3.553 110.807 114.554 -0.323 0.000 2.874 55 T HA 0.116 4.466 4.350 -0.000 0.000 0.281 55 T C 0.748 175.365 174.700 -0.138 0.000 0.994 55 T CA -0.542 61.464 62.100 -0.157 0.000 1.015 55 T CB 1.653 70.452 68.868 -0.116 0.000 1.028 55 T HN 0.638 nan 8.240 nan 0.000 0.523 56 E N 0.859 121.054 120.200 -0.009 0.000 2.097 56 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 56 E C 2.032 178.604 176.600 -0.047 0.000 1.000 56 E CA 1.886 58.301 56.400 0.024 0.000 0.804 56 E CB -0.282 29.407 29.700 -0.018 0.000 0.740 56 E HN 0.784 nan 8.360 nan 0.000 0.454 57 K N -0.171 120.178 120.400 -0.084 0.000 2.097 57 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 57 K C 1.545 178.069 176.600 -0.126 0.000 1.050 57 K CA 1.598 57.828 56.287 -0.096 0.000 0.938 57 K CB -0.112 32.339 32.500 -0.082 0.000 0.718 57 K HN 0.146 nan 8.250 nan 0.000 0.442 58 D N 0.031 120.314 120.400 -0.196 0.000 2.104 58 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 58 D C 1.830 177.988 176.300 -0.236 0.000 0.994 58 D CA 1.439 55.285 54.000 -0.257 0.000 0.830 58 D CB -0.401 40.151 40.800 -0.413 0.000 0.959 58 D HN 0.377 nan 8.370 nan 0.000 0.452 59 Y N 1.305 121.545 120.300 -0.100 0.000 2.242 59 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 59 Y C 2.514 178.248 175.900 -0.277 0.000 1.137 59 Y CA 0.684 58.671 58.100 -0.189 0.000 1.181 59 Y CB -0.021 38.252 38.460 -0.312 0.000 0.989 59 Y HN 0.005 nan 8.280 nan 0.000 0.527 60 E N 0.356 120.495 120.200 -0.101 0.000 2.110 60 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 60 E C 2.029 178.595 176.600 -0.058 0.000 0.988 60 E CA 1.366 57.688 56.400 -0.130 0.000 0.804 60 E CB -0.188 29.431 29.700 -0.135 0.000 0.745 60 E HN 0.526 nan 8.360 nan 0.000 0.458 61 I N 0.850 121.376 120.570 -0.073 0.000 2.252 61 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 61 I C 2.356 178.409 176.117 -0.106 0.000 1.102 61 I CA 0.858 62.102 61.300 -0.094 0.000 1.385 61 I CB -0.167 37.779 38.000 -0.090 0.000 1.064 61 I HN 0.123 nan 8.210 nan 0.000 0.414 62 L N -0.197 121.015 121.223 -0.018 0.000 2.046 62 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 62 L C 2.622 179.556 176.870 0.107 0.000 1.077 62 L CA 1.486 56.356 54.840 0.050 0.000 0.747 62 L CB -0.577 41.657 42.059 0.291 0.000 0.896 62 L HN 0.211 nan 8.230 nan 0.000 0.432 63 F N 1.197 121.140 119.950 -0.012 0.000 2.091 63 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 63 F C 2.408 178.161 175.800 -0.077 0.000 1.103 63 F CA 1.767 59.731 58.000 -0.059 0.000 1.228 63 F CB -0.162 38.607 39.000 -0.386 0.000 0.984 63 F HN -0.120 nan 8.300 nan 0.000 0.477 64 K N -0.395 119.881 120.400 -0.206 0.000 2.362 64 K HA -0.053 4.267 4.320 -0.000 0.000 0.200 64 K C 2.040 178.340 176.600 -0.501 0.000 1.046 64 K CA 1.138 57.105 56.287 -0.533 0.000 0.952 64 K CB -0.115 32.185 32.500 -0.334 0.000 0.753 64 K HN 0.234 nan 8.250 nan 0.000 0.466 65 S N 0.914 116.369 115.700 -0.410 0.000 2.441 65 S HA 0.094 4.563 4.470 -0.000 0.000 0.224 65 S C 1.106 175.490 174.600 -0.360 0.000 1.043 65 S CA 0.029 57.842 58.200 -0.646 0.000 0.948 65 S CB -0.041 62.315 63.200 -1.407 0.000 0.810 65 S HN 0.305 nan 8.310 nan 0.000 0.504 66 I N -0.130 120.384 120.570 -0.093 0.000 2.934 66 I HA 0.441 4.611 4.170 -0.000 0.000 0.315 66 I C 0.053 176.312 176.117 0.236 0.000 0.997 66 I CA -0.680 60.704 61.300 0.140 0.000 1.184 66 I CB 0.828 38.956 38.000 0.213 0.000 1.400 66 I HN -0.131 nan 8.210 nan 0.000 0.549 67 N N 0.984 119.702 118.700 0.031 0.000 2.254 67 N HA 0.403 5.143 4.740 -0.000 0.000 0.190 67 N C 0.103 175.191 175.510 -0.703 0.000 1.107 67 N CA 0.071 52.990 53.050 -0.218 0.000 0.869 67 N CB 1.022 39.395 38.487 -0.190 0.000 0.983 67 N HN 0.902 nan 8.380 nan 0.000 0.487 68 G N -0.113 108.231 108.800 -0.760 0.000 2.451 68 G HA2 0.542 4.501 3.960 -0.000 0.000 0.292 68 G HA3 0.542 4.501 3.960 -0.000 0.000 0.292 68 G C -2.203 172.504 174.900 -0.322 0.000 1.427 68 G CA -0.531 43.928 45.100 -1.068 0.000 0.792 68 G HN 0.008 nan 8.290 nan 0.000 0.498 69 I N -0.441 120.114 120.570 -0.024 0.000 2.722 69 I HA 0.785 4.955 4.170 -0.000 0.000 0.295 69 I C -1.419 174.743 176.117 0.076 0.000 1.161 69 I CA -1.011 60.343 61.300 0.090 0.000 1.032 69 I CB 2.118 40.181 38.000 0.106 0.000 1.244 69 I HN 0.651 nan 8.210 nan 0.000 0.421 70 L N 7.062 128.314 121.223 0.048 0.000 2.362 70 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 70 L C -1.594 175.335 176.870 0.098 0.000 0.998 70 L CA -0.376 54.478 54.840 0.024 0.000 0.820 70 L CB 1.286 43.438 42.059 0.154 0.000 1.270 70 L HN 0.523 nan 8.230 nan 0.000 0.415 71 F N 6.486 126.438 119.950 0.003 0.000 2.313 71 F HA 0.401 4.928 4.527 -0.000 0.000 0.369 71 F C -1.903 173.907 175.800 0.017 0.000 1.109 71 F CA -2.264 55.715 58.000 -0.035 0.000 1.132 71 F CB 1.122 40.117 39.000 -0.009 0.000 1.291 71 F HN 0.332 nan 8.300 nan 0.000 0.496 72 P HA 0.154 nan 4.420 nan 0.000 0.276 72 P C 0.226 177.502 177.300 -0.040 0.000 1.244 72 P CA -0.077 62.821 63.100 -0.337 0.000 0.801 72 P CB 1.230 32.301 31.700 -1.048 0.000 1.006 73 G N -0.289 108.579 108.800 0.115 0.000 2.712 73 G HA2 0.476 4.436 3.960 -0.000 0.000 0.258 73 G HA3 0.476 4.436 3.960 -0.000 0.000 0.258 73 G C 0.150 175.168 174.900 0.197 0.000 1.241 73 G CA 0.213 45.478 45.100 0.275 0.000 0.923 73 G HN 0.832 nan 8.290 nan 0.000 0.548 74 G N -1.926 106.992 108.800 0.197 0.000 2.333 74 G HA2 0.512 4.471 3.960 -0.000 0.000 0.288 74 G HA3 0.512 4.471 3.960 -0.000 0.000 0.288 74 G C -0.470 174.493 174.900 0.105 0.000 1.286 74 G CA 0.434 45.632 45.100 0.163 0.000 0.865 74 G HN 1.687 nan 8.290 nan 0.000 0.506 75 S N -0.936 114.812 115.700 0.079 0.000 2.235 75 S HA 0.633 5.103 4.470 -0.000 0.000 0.152 75 S C -0.760 173.845 174.600 0.008 0.000 1.649 75 S CA -0.307 57.927 58.200 0.057 0.000 1.277 75 S CB 0.967 64.222 63.200 0.092 0.000 1.299 75 S HN 1.577 nan 8.310 nan 0.000 0.388 76 V N 2.211 122.087 119.914 -0.062 0.000 2.914 76 V HA 0.535 4.655 4.120 -0.000 0.000 0.314 76 V C -1.341 174.702 176.094 -0.084 0.000 1.084 76 V CA -0.903 61.353 62.300 -0.073 0.000 0.963 76 V CB 1.957 33.709 31.823 -0.119 0.000 1.025 76 V HN 0.844 nan 8.190 nan 0.000 0.432 77 D N 5.627 125.991 120.400 -0.060 0.000 2.336 77 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 77 D C 0.961 177.226 176.300 -0.058 0.000 1.213 77 D CA -0.255 53.705 54.000 -0.066 0.000 0.870 77 D CB 1.379 42.144 40.800 -0.058 0.000 1.076 77 D HN 0.480 nan 8.370 nan 0.000 0.483 78 L N 1.693 122.877 121.223 -0.064 0.000 2.549 78 L HA -0.113 4.227 4.340 -0.000 0.000 0.230 78 L C 2.429 179.275 176.870 -0.040 0.000 1.162 78 L CA 0.567 55.384 54.840 -0.039 0.000 0.834 78 L CB -0.344 41.692 42.059 -0.039 0.000 0.947 78 L HN 0.256 nan 8.230 nan 0.000 0.452 79 R N -0.005 120.465 120.500 -0.050 0.000 2.119 79 R HA 0.017 4.357 4.340 -0.000 0.000 0.222 79 R C 1.239 177.519 176.300 -0.033 0.000 1.088 79 R CA 0.632 56.703 56.100 -0.048 0.000 0.984 79 R CB 0.090 30.355 30.300 -0.058 0.000 0.884 79 R HN 0.128 nan 8.270 nan 0.000 0.447 80 R N 1.102 121.587 120.500 -0.025 0.000 2.718 80 R HA 0.136 4.476 4.340 -0.000 0.000 0.266 80 R C -1.714 174.588 176.300 0.004 0.000 1.776 80 R CA -0.066 56.027 56.100 -0.011 0.000 1.567 80 R CB 0.883 31.176 30.300 -0.013 0.000 1.336 80 R HN 0.144 nan 8.270 nan 0.000 0.619 81 S N -0.034 115.675 115.700 0.016 0.000 2.543 81 S HA 0.214 4.684 4.470 -0.000 0.000 0.274 81 S C -0.125 174.510 174.600 0.059 0.000 1.149 81 S CA -0.954 57.273 58.200 0.045 0.000 0.866 81 S CB 1.666 64.894 63.200 0.048 0.000 1.111 81 S HN 0.258 nan 8.310 nan 0.000 0.457 82 D N 0.493 120.944 120.400 0.086 0.000 2.264 82 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 82 D C 1.292 177.616 176.300 0.040 0.000 0.966 82 D CA 1.185 55.225 54.000 0.067 0.000 0.864 82 D CB -0.177 40.687 40.800 0.106 0.000 0.933 82 D HN 0.696 nan 8.370 nan 0.000 0.499 83 Y N 1.991 122.253 120.300 -0.064 0.000 2.097 83 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 83 Y C 2.379 178.150 175.900 -0.216 0.000 1.152 83 Y CA 2.152 60.169 58.100 -0.138 0.000 1.136 83 Y CB -0.183 38.209 38.460 -0.113 0.000 0.975 83 Y HN -0.047 nan 8.280 nan 0.000 0.498 84 A N 0.425 123.300 122.820 0.091 0.000 1.933 84 A HA -0.199 4.120 4.320 -0.000 0.000 0.218 84 A C 2.156 179.647 177.584 -0.155 0.000 1.175 84 A CA 1.971 53.978 52.037 -0.051 0.000 0.628 84 A CB -0.565 18.434 19.000 -0.002 0.000 0.814 84 A HN 0.573 nan 8.150 nan 0.000 0.444 85 K N -0.489 119.844 120.400 -0.112 0.000 2.057 85 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 85 K C 1.826 178.312 176.600 -0.190 0.000 1.049 85 K CA 1.493 57.710 56.287 -0.116 0.000 0.931 85 K CB -0.346 32.116 32.500 -0.062 0.000 0.714 85 K HN 0.320 nan 8.250 nan 0.000 0.440 86 V N 1.281 121.034 119.914 -0.268 0.000 2.453 86 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 86 V C 2.335 178.252 176.094 -0.295 0.000 1.048 86 V CA 1.797 63.864 62.300 -0.388 0.000 1.049 86 V CB -0.576 30.964 31.823 -0.472 0.000 0.672 86 V HN 0.326 nan 8.190 nan 0.000 0.457 87 A N 0.130 122.641 122.820 -0.515 0.000 1.908 87 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 87 A C 2.331 179.800 177.584 -0.191 0.000 1.181 87 A CA 2.306 53.895 52.037 -0.746 0.000 0.627 87 A CB -0.493 17.711 19.000 -1.327 0.000 0.818 87 A HN 0.525 nan 8.150 nan 0.000 0.445 88 K N -0.312 119.988 120.400 -0.168 0.000 2.057 88 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 88 K C 1.805 178.406 176.600 0.001 0.000 1.049 88 K CA 1.515 57.782 56.287 -0.034 0.000 0.931 88 K CB -0.313 32.140 32.500 -0.077 0.000 0.714 88 K HN 0.524 nan 8.250 nan 0.000 0.440 89 I N 0.165 120.676 120.570 -0.098 0.000 2.179 89 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 89 I C 1.914 177.887 176.117 -0.241 0.000 1.088 89 I CA 1.376 62.553 61.300 -0.205 0.000 1.357 89 I CB -0.280 37.522 38.000 -0.331 0.000 1.051 89 I HN 0.118 nan 8.210 nan 0.000 0.409 90 F N -0.275 119.617 119.950 -0.097 0.000 2.186 90 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 90 F C 2.500 178.340 175.800 0.067 0.000 1.090 90 F CA 1.575 59.581 58.000 0.010 0.000 1.307 90 F CB -0.791 38.367 39.000 0.263 0.000 1.019 90 F HN 0.043 nan 8.300 nan 0.000 0.489 91 Y N 1.446 121.892 120.300 0.243 0.000 2.114 91 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 91 Y C 2.276 178.154 175.900 -0.037 0.000 1.143 91 Y CA 1.836 60.021 58.100 0.142 0.000 1.135 91 Y CB -0.815 37.710 38.460 0.108 0.000 0.980 91 Y HN -0.063 nan 8.280 nan 0.000 0.499 92 N N 0.505 119.070 118.700 -0.226 0.000 2.166 92 N HA -0.173 4.566 4.740 -0.000 0.000 0.186 92 N C 1.960 177.220 175.510 -0.416 0.000 1.019 92 N CA 1.718 54.550 53.050 -0.364 0.000 0.856 92 N CB -0.582 37.787 38.487 -0.198 0.000 0.993 92 N HN 0.431 nan 8.380 nan 0.000 0.426 93 L N 0.832 121.748 121.223 -0.512 0.000 2.141 93 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 93 L C 2.448 178.932 176.870 -0.644 0.000 1.094 93 L CA 1.150 55.496 54.840 -0.822 0.000 0.763 93 L CB -0.485 40.631 42.059 -1.573 0.000 0.908 93 L HN 0.248 nan 8.230 nan 0.000 0.437 94 S N -0.219 115.283 115.700 -0.329 0.000 2.387 94 S HA -0.109 4.361 4.470 -0.000 0.000 0.226 94 S C 1.958 176.582 174.600 0.040 0.000 1.026 94 S CA 0.534 58.803 58.200 0.115 0.000 0.972 94 S CB -0.291 63.115 63.200 0.344 0.000 0.814 94 S HN 0.202 nan 8.310 nan 0.000 0.477 95 I N 2.431 122.841 120.570 -0.266 0.000 2.202 95 I HA -0.123 4.047 4.170 -0.000 0.000 0.242 95 I C 2.844 178.956 176.117 -0.010 0.000 1.091 95 I CA 1.325 62.436 61.300 -0.314 0.000 1.368 95 I CB -1.648 35.955 38.000 -0.661 0.000 1.058 95 I HN 0.469 nan 8.210 nan 0.000 0.410 96 Q N 0.641 120.387 119.800 -0.091 0.000 2.050 96 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 96 Q C 2.396 178.447 176.000 0.084 0.000 0.980 96 Q CA 2.357 58.147 55.803 -0.022 0.000 0.840 96 Q CB -0.288 28.381 28.738 -0.114 0.000 0.898 96 Q HN 0.611 nan 8.270 nan 0.000 0.424 97 S N 0.439 116.213 115.700 0.123 0.000 2.370 97 S HA -0.205 4.264 4.470 -0.000 0.000 0.226 97 S C 1.796 176.548 174.600 0.253 0.000 1.033 97 S CA 1.042 59.384 58.200 0.236 0.000 1.011 97 S CB -0.699 62.766 63.200 0.442 0.000 0.852 97 S HN 0.406 nan 8.310 nan 0.000 0.457 98 F N 3.239 123.300 119.950 0.185 0.000 2.095 98 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 98 F C 1.837 177.724 175.800 0.144 0.000 1.104 98 F CA 2.018 60.126 58.000 0.180 0.000 1.232 98 F CB -0.452 38.701 39.000 0.256 0.000 0.987 98 F HN 0.124 nan 8.300 nan 0.000 0.475 99 D N -0.028 120.576 120.400 0.340 0.000 2.218 99 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 99 D C 1.302 177.631 176.300 0.048 0.000 0.976 99 D CA 1.267 55.383 54.000 0.194 0.000 0.853 99 D CB -0.444 40.481 40.800 0.207 0.000 0.939 99 D HN 0.416 nan 8.370 nan 0.000 0.481 100 D N -0.725 119.704 120.400 0.048 0.000 2.325 100 D HA 0.160 4.800 4.640 -0.000 0.000 0.225 100 D C 1.422 177.716 176.300 -0.010 0.000 1.096 100 D CA 0.381 54.394 54.000 0.022 0.000 0.844 100 D CB 0.723 41.551 40.800 0.047 0.000 0.925 100 D HN 0.259 nan 8.370 nan 0.000 0.513 101 G N 1.275 110.024 108.800 -0.085 0.000 2.175 101 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 101 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 101 G C 0.193 175.063 174.900 -0.050 0.000 0.982 101 G CA -0.005 45.027 45.100 -0.112 0.000 0.641 101 G HN 0.320 nan 8.290 nan 0.000 0.527 102 D N -0.873 119.542 120.400 0.026 0.000 2.466 102 D HA 0.627 5.267 4.640 -0.000 0.000 0.262 102 D C -0.572 175.857 176.300 0.214 0.000 1.177 102 D CA -0.358 53.733 54.000 0.151 0.000 1.035 102 D CB 0.901 41.857 40.800 0.260 0.000 1.105 102 D HN 0.126 nan 8.370 nan 0.000 0.551 103 Y N 1.237 121.618 120.300 0.136 0.000 2.359 103 Y HA 0.311 4.861 4.550 -0.001 0.000 0.336 103 Y C -1.761 174.255 175.900 0.194 0.000 1.098 103 Y CA -0.854 57.381 58.100 0.225 0.000 1.272 103 Y CB 0.580 39.116 38.460 0.126 0.000 1.112 103 Y HN 0.165 nan 8.280 nan 0.000 0.481 104 F N 9.175 129.169 119.950 0.073 0.000 2.382 104 F HA 0.630 5.157 4.527 -0.000 0.000 0.361 104 F C -2.540 173.319 175.800 0.097 0.000 1.109 104 F CA -2.529 55.493 58.000 0.036 0.000 1.031 104 F CB 1.385 40.442 39.000 0.096 0.000 1.234 104 F HN 0.214 nan 8.300 nan 0.000 0.445 105 P HA 0.239 nan 4.420 nan 0.000 0.278 105 P C -1.318 176.132 177.300 0.250 0.000 1.238 105 P CA -0.193 63.013 63.100 0.176 0.000 0.794 105 P CB 2.313 34.216 31.700 0.339 0.000 0.955 106 V N 3.943 124.050 119.914 0.322 0.000 2.531 106 V HA 0.369 4.489 4.120 -0.000 0.000 0.301 106 V C -0.599 175.510 176.094 0.024 0.000 1.034 106 V CA -0.445 61.925 62.300 0.116 0.000 0.865 106 V CB 2.300 34.162 31.823 0.064 0.000 0.995 106 V HN 0.681 nan 8.190 nan 0.000 0.424 107 W N 4.116 125.141 121.300 -0.458 0.000 2.600 107 W HA 0.759 5.418 4.660 -0.001 0.000 0.325 107 W C -0.232 176.047 176.519 -0.401 0.000 1.034 107 W CA -0.750 56.276 57.345 -0.532 0.000 1.226 107 W CB 2.185 30.898 29.460 -1.245 0.000 1.379 107 W HN 0.725 nan 8.180 nan 0.000 0.466 108 G N 2.609 111.111 108.800 -0.497 0.000 2.478 108 G HA2 0.525 4.485 3.960 -0.000 0.000 0.317 108 G HA3 0.525 4.485 3.960 -0.000 0.000 0.317 108 G C -1.389 173.429 174.900 -0.136 0.000 1.259 108 G CA -0.282 44.742 45.100 -0.127 0.000 0.933 108 G HN 0.211 nan 8.290 nan 0.000 0.478 109 T N 1.715 116.332 114.554 0.104 0.000 2.786 109 T HA 0.380 4.730 4.350 -0.000 0.000 0.283 109 T C 0.697 175.395 174.700 -0.004 0.000 0.992 109 T CA 0.375 62.504 62.100 0.049 0.000 0.954 109 T CB 1.095 70.093 68.868 0.217 0.000 0.934 109 T HN 1.118 nan 8.240 nan 0.000 0.440 110 C N 3.570 122.786 119.300 -0.141 0.000 5.885 110 C HA -0.284 4.176 4.460 -0.000 0.000 0.328 110 C C 2.191 177.226 174.990 0.076 0.000 2.433 110 C CA 1.716 60.667 59.018 -0.111 0.000 2.197 110 C CB -1.635 26.019 27.740 -0.143 0.000 3.236 110 C HN 0.938 nan 8.230 nan 0.000 0.260 111 L N 2.150 123.432 121.223 0.098 0.000 2.079 111 L HA 0.153 4.493 4.340 -0.000 0.000 0.210 111 L C 2.369 179.319 176.870 0.133 0.000 1.081 111 L CA 3.368 58.246 54.840 0.064 0.000 0.752 111 L CB -1.185 40.836 42.059 -0.064 0.000 0.896 111 L HN 0.782 nan 8.230 nan 0.000 0.433 112 G N -1.429 107.498 108.800 0.211 0.000 2.432 112 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 112 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 112 G C 1.549 176.566 174.900 0.196 0.000 1.135 112 G CA 0.784 46.074 45.100 0.316 0.000 0.767 112 G HN 0.500 nan 8.290 nan 0.000 0.550 113 F N 1.410 121.332 119.950 -0.045 0.000 2.113 113 F HA 0.013 4.540 4.527 -0.001 0.000 0.297 113 F C 2.665 178.407 175.800 -0.096 0.000 1.103 113 F CA 1.914 59.831 58.000 -0.139 0.000 1.248 113 F CB -0.033 38.850 39.000 -0.194 0.000 0.999 113 F HN 0.220 nan 8.300 nan 0.000 0.475 114 E N -0.148 120.154 120.200 0.170 0.000 2.058 114 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 114 E C 2.043 178.610 176.600 -0.054 0.000 0.997 114 E CA 1.497 57.933 56.400 0.061 0.000 0.801 114 E CB -0.311 29.442 29.700 0.089 0.000 0.746 114 E HN 0.389 nan 8.360 nan 0.000 0.450 115 E N 1.250 121.448 120.200 -0.003 0.000 2.085 115 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 115 E C 1.959 178.487 176.600 -0.121 0.000 0.994 115 E CA 1.013 57.393 56.400 -0.033 0.000 0.801 115 E CB -0.249 29.477 29.700 0.045 0.000 0.743 115 E HN 0.216 nan 8.360 nan 0.000 0.453 116 L N -0.097 121.049 121.223 -0.128 0.000 2.093 116 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 116 L C 2.632 179.337 176.870 -0.274 0.000 1.085 116 L CA 1.313 56.024 54.840 -0.215 0.000 0.755 116 L CB -0.588 41.361 42.059 -0.184 0.000 0.904 116 L HN 0.183 nan 8.230 nan 0.000 0.435 117 S N 0.221 115.715 115.700 -0.343 0.000 2.368 117 S HA -0.190 4.279 4.470 -0.000 0.000 0.225 117 S C 1.918 176.413 174.600 -0.174 0.000 1.030 117 S CA 1.322 59.361 58.200 -0.268 0.000 0.999 117 S CB -0.176 62.851 63.200 -0.288 0.000 0.844 117 S HN 0.302 nan 8.310 nan 0.000 0.459 118 L N 1.485 122.604 121.223 -0.173 0.000 2.056 118 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 118 L C 2.091 178.840 176.870 -0.201 0.000 1.078 118 L CA 1.622 56.372 54.840 -0.150 0.000 0.749 118 L CB -0.752 41.233 42.059 -0.123 0.000 0.901 118 L HN 0.376 nan 8.230 nan 0.000 0.433 119 L N -1.088 119.958 121.223 -0.294 0.000 2.046 119 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 119 L C 2.389 178.987 176.870 -0.452 0.000 1.077 119 L CA 1.096 55.678 54.840 -0.430 0.000 0.747 119 L CB -0.394 41.210 42.059 -0.760 0.000 0.896 119 L HN 0.272 nan 8.230 nan 0.000 0.432 120 I N -0.847 119.445 120.570 -0.463 0.000 2.406 120 I HA -0.191 3.979 4.170 -0.000 0.000 0.249 120 I C 2.686 178.664 176.117 -0.231 0.000 1.122 120 I CA 1.462 62.496 61.300 -0.444 0.000 1.431 120 I CB -0.315 37.342 38.000 -0.570 0.000 1.087 120 I HN 0.235 nan 8.210 nan 0.000 0.424 121 S N -0.265 115.337 115.700 -0.164 0.000 2.439 121 S HA 0.205 4.675 4.470 -0.000 0.000 0.224 121 S C 1.881 176.423 174.600 -0.095 0.000 1.029 121 S CA 0.494 58.629 58.200 -0.109 0.000 0.946 121 S CB -0.191 62.959 63.200 -0.083 0.000 0.797 121 S HN 0.534 nan 8.310 nan 0.000 0.504 122 G N 0.851 109.586 108.800 -0.107 0.000 2.143 122 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.249 122 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.249 122 G C -0.265 174.592 174.900 -0.071 0.000 0.981 122 G CA 0.353 45.402 45.100 -0.086 0.000 0.665 122 G HN 0.641 nan 8.290 nan 0.000 0.528 123 E N -1.310 118.847 120.200 -0.071 0.000 2.369 123 E HA 0.515 4.864 4.350 -0.000 0.000 0.270 123 E C -0.744 175.822 176.600 -0.056 0.000 0.909 123 E CA -0.710 55.657 56.400 -0.056 0.000 0.775 123 E CB 2.222 31.896 29.700 -0.042 0.000 1.270 123 E HN 0.313 nan 8.360 nan 0.000 0.445 124 C N 3.419 122.688 119.300 -0.051 0.000 2.225 124 C HA 0.475 4.935 4.460 -0.000 0.000 0.323 124 C C -0.697 174.274 174.990 -0.033 0.000 1.164 124 C CA -0.363 58.623 59.018 -0.055 0.000 1.565 124 C CB -1.610 26.084 27.740 -0.078 0.000 2.124 124 C HN 0.495 nan 8.230 nan 0.000 0.461 125 L N 7.515 128.737 121.223 -0.002 0.000 2.313 125 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 125 L C -0.498 176.422 176.870 0.083 0.000 1.028 125 L CA -0.086 54.778 54.840 0.039 0.000 0.871 125 L CB 0.543 42.636 42.059 0.057 0.000 1.242 125 L HN 0.510 nan 8.230 nan 0.000 0.434 126 L N 2.456 123.730 121.223 0.084 0.000 2.365 126 L HA 0.676 5.016 4.340 -0.000 0.000 0.273 126 L C -0.301 176.786 176.870 0.362 0.000 1.000 126 L CA -0.359 54.597 54.840 0.194 0.000 0.819 126 L CB 2.463 44.551 42.059 0.049 0.000 1.284 126 L HN 0.388 nan 8.230 nan 0.000 0.418 127 T N 1.471 116.272 114.554 0.411 0.000 2.841 127 T HA 0.574 4.924 4.350 -0.000 0.000 0.283 127 T C -0.083 174.697 174.700 0.133 0.000 1.000 127 T CA -0.539 61.744 62.100 0.306 0.000 0.977 127 T CB 1.899 70.865 68.868 0.164 0.000 0.979 127 T HN 0.636 nan 8.240 nan 0.000 0.446 128 A N 3.094 125.785 122.820 -0.215 0.000 2.454 128 A HA 0.592 4.912 4.320 -0.000 0.000 0.260 128 A C 0.719 178.045 177.584 -0.430 0.000 1.106 128 A CA -0.353 51.225 52.037 -0.765 0.000 0.780 128 A CB -0.297 18.147 19.000 -0.926 0.000 1.044 128 A HN 0.883 nan 8.150 nan 0.000 0.498 129 T N -0.628 113.636 114.554 -0.483 0.000 2.900 129 T HA 0.471 4.821 4.350 -0.000 0.000 0.295 129 T C -0.656 173.808 174.700 -0.394 0.000 1.044 129 T CA -0.614 61.261 62.100 -0.375 0.000 0.995 129 T CB 1.635 70.229 68.868 -0.457 0.000 1.072 129 T HN 0.406 nan 8.240 nan 0.000 0.473 130 D N 2.176 122.412 120.400 -0.275 0.000 2.688 130 D HA 0.214 4.854 4.640 -0.000 0.000 0.228 130 D C 0.814 176.954 176.300 -0.268 0.000 1.116 130 D CA -0.243 53.611 54.000 -0.243 0.000 1.023 130 D CB -0.390 40.313 40.800 -0.160 0.000 1.100 130 D HN 0.712 nan 8.370 nan 0.000 0.487 131 T N -1.218 113.089 114.554 -0.412 0.000 3.415 131 T HA 0.288 4.638 4.350 -0.000 0.000 0.282 131 T C 0.037 174.446 174.700 -0.485 0.000 1.007 131 T CA -0.562 61.248 62.100 -0.484 0.000 0.958 131 T CB -0.099 68.284 68.868 -0.808 0.000 1.171 131 T HN -0.082 nan 8.240 nan 0.000 0.500 132 V N 2.270 121.977 119.914 -0.345 0.000 2.370 132 V HA 0.445 4.564 4.120 -0.000 0.000 0.279 132 V C 0.307 176.199 176.094 -0.336 0.000 1.029 132 V CA -0.250 61.889 62.300 -0.269 0.000 0.870 132 V CB 0.662 32.399 31.823 -0.144 0.000 0.984 132 V HN 0.808 nan 8.190 nan 0.000 0.451 133 D N 3.465 123.457 120.400 -0.679 0.000 2.760 133 D HA -0.173 4.466 4.640 -0.000 0.000 0.244 133 D C -0.888 175.110 176.300 -0.502 0.000 1.123 133 D CA 1.200 54.730 54.000 -0.783 0.000 0.719 133 D CB -0.532 40.152 40.800 -0.193 0.000 1.045 133 D HN 0.501 nan 8.370 nan 0.000 0.426 134 V N 0.233 119.823 119.914 -0.541 0.000 2.777 134 V HA 0.813 4.933 4.120 -0.000 0.000 0.306 134 V C -0.754 175.204 176.094 -0.227 0.000 1.112 134 V CA -0.044 62.083 62.300 -0.288 0.000 0.917 134 V CB 1.833 33.531 31.823 -0.209 0.000 1.018 134 V HN 0.621 nan 8.190 nan 0.000 0.426 135 A N 8.200 130.930 122.820 -0.150 0.000 2.289 135 A HA 0.901 5.221 4.320 -0.000 0.000 0.298 135 A C -0.328 177.193 177.584 -0.105 0.000 1.208 135 A CA -0.390 51.585 52.037 -0.104 0.000 0.845 135 A CB 0.482 19.434 19.000 -0.080 0.000 1.125 135 A HN 0.930 nan 8.150 nan 0.000 0.517 136 M N 3.955 123.482 119.600 -0.122 0.000 2.690 136 M HA 0.497 4.977 4.480 -0.000 0.000 0.302 136 M C -2.442 173.729 176.300 -0.216 0.000 1.234 136 M CA -1.963 53.247 55.300 -0.150 0.000 0.853 136 M CB 2.663 35.183 32.600 -0.134 0.000 1.748 136 M HN 0.456 nan 8.290 nan 0.000 0.469 137 P HA 0.490 nan 4.420 nan 0.000 0.306 137 P C -1.382 175.697 177.300 -0.367 0.000 1.309 137 P CA -0.449 62.508 63.100 -0.239 0.000 0.759 137 P CB 0.961 32.562 31.700 -0.165 0.000 1.314 138 L N 0.614 121.583 121.223 -0.422 0.000 2.362 138 L HA 0.411 4.751 4.340 -0.000 0.000 0.275 138 L C -0.001 176.500 176.870 -0.615 0.000 0.998 138 L CA -0.711 53.740 54.840 -0.648 0.000 0.820 138 L CB 1.552 43.036 42.059 -0.958 0.000 1.270 138 L HN 0.189 nan 8.230 nan 0.000 0.415 139 N N 3.409 121.785 118.700 -0.539 0.000 2.558 139 N HA 0.321 5.061 4.740 -0.000 0.000 0.233 139 N C -0.632 174.644 175.510 -0.390 0.000 1.038 139 N CA -0.198 52.638 53.050 -0.356 0.000 0.934 139 N CB 0.607 38.933 38.487 -0.268 0.000 1.175 139 N HN 0.274 nan 8.380 nan 0.000 0.512 140 F N 0.666 120.488 119.950 -0.214 0.000 2.506 140 F HA 0.089 4.615 4.527 -0.000 0.000 0.351 140 F C 1.975 177.682 175.800 -0.154 0.000 1.136 140 F CA -0.147 57.725 58.000 -0.214 0.000 1.298 140 F CB 0.501 39.342 39.000 -0.264 0.000 1.145 140 F HN 0.249 nan 8.300 nan 0.000 0.593 141 T N -1.406 113.180 114.554 0.054 0.000 2.889 141 T HA 0.489 4.839 4.350 -0.000 0.000 0.278 141 T C 1.224 175.944 174.700 0.034 0.000 0.995 141 T CA -0.322 61.788 62.100 0.017 0.000 0.966 141 T CB 1.249 70.112 68.868 -0.008 0.000 1.237 141 T HN 0.624 nan 8.240 nan 0.000 0.591 142 G N -0.830 107.985 108.800 0.026 0.000 2.559 142 G HA2 0.173 4.132 3.960 -0.000 0.000 0.216 142 G HA3 0.173 4.132 3.960 -0.000 0.000 0.216 142 G C 1.323 176.244 174.900 0.034 0.000 1.126 142 G CA 0.373 45.484 45.100 0.019 0.000 0.778 142 G HN 1.007 nan 8.290 nan 0.000 0.543 143 G N -0.318 108.520 108.800 0.063 0.000 2.572 143 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 143 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 143 G C 1.596 176.551 174.900 0.092 0.000 1.133 143 G CA 0.822 45.976 45.100 0.090 0.000 0.791 143 G HN 0.413 nan 8.290 nan 0.000 0.538 144 Q N 0.428 120.276 119.800 0.080 0.000 2.124 144 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 144 Q C 2.329 178.327 176.000 -0.003 0.000 0.977 144 Q CA 0.589 56.442 55.803 0.084 0.000 0.850 144 Q CB -0.486 28.272 28.738 0.033 0.000 0.901 144 Q HN 0.362 nan 8.270 nan 0.000 0.429 145 L N 1.044 122.211 121.223 -0.093 0.000 1.991 145 L HA -0.241 4.099 4.340 -0.000 0.000 0.221 145 L C 0.933 177.710 176.870 -0.155 0.000 1.079 145 L CA 2.267 56.983 54.840 -0.207 0.000 0.778 145 L CB -1.040 40.802 42.059 -0.362 0.000 0.893 145 L HN 0.433 nan 8.230 nan 0.000 0.437 146 H N -0.926 118.184 119.070 0.066 0.000 2.488 146 H HA 0.155 4.711 4.556 -0.000 0.000 0.294 146 H C 0.944 176.336 175.328 0.107 0.000 1.088 146 H CA -0.103 55.995 56.048 0.085 0.000 1.086 146 H CB 0.187 30.002 29.762 0.088 0.000 1.569 146 H HN 0.346 nan 8.280 nan 0.000 0.548 147 S N -0.078 115.740 115.700 0.197 0.000 2.593 147 S HA 0.141 4.611 4.470 -0.000 0.000 0.269 147 S C 1.326 176.015 174.600 0.147 0.000 1.334 147 S CA -0.730 57.574 58.200 0.173 0.000 1.015 147 S CB 1.937 65.255 63.200 0.197 0.000 0.912 147 S HN 0.430 nan 8.310 nan 0.000 0.541 148 R N 0.494 121.076 120.500 0.137 0.000 2.066 148 R HA 0.067 4.407 4.340 -0.000 0.000 0.224 148 R C 2.412 178.535 176.300 -0.294 0.000 1.122 148 R CA 1.042 57.240 56.100 0.163 0.000 0.974 148 R CB -0.441 30.125 30.300 0.444 0.000 0.871 148 R HN 0.758 nan 8.270 nan 0.000 0.435 149 M N 0.329 119.485 119.600 -0.740 0.000 2.089 149 M HA -0.186 4.294 4.480 -0.000 0.000 0.257 149 M C 0.726 176.399 176.300 -1.045 0.000 1.071 149 M CA 1.972 56.293 55.300 -1.632 0.000 1.096 149 M CB 0.054 32.011 32.600 -1.072 0.000 1.330 149 M HN 0.074 nan 8.290 nan 0.000 0.403 150 F N -0.847 118.899 119.950 -0.340 0.000 2.641 150 F HA 0.129 4.657 4.527 0.001 0.000 0.302 150 F C 2.130 177.938 175.800 0.014 0.000 1.098 150 F CA -0.114 57.701 58.000 -0.307 0.000 1.318 150 F CB -0.362 38.364 39.000 -0.456 0.000 1.035 150 F HN 0.290 nan 8.300 nan 0.000 0.551 151 Q N 1.308 121.212 119.800 0.174 0.000 2.112 151 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 151 Q C 1.001 177.161 176.000 0.266 0.000 0.987 151 Q CA 2.045 57.975 55.803 0.211 0.000 0.858 151 Q CB -0.198 28.663 28.738 0.205 0.000 0.905 151 Q HN 0.537 nan 8.270 nan 0.000 0.420 152 N N -1.021 117.899 118.700 0.367 0.000 2.280 152 N HA 0.073 4.812 4.740 -0.000 0.000 0.192 152 N C -0.824 174.904 175.510 0.363 0.000 1.109 152 N CA -0.585 52.681 53.050 0.360 0.000 0.855 152 N CB 0.327 39.033 38.487 0.366 0.000 0.974 152 N HN 0.019 nan 8.380 nan 0.000 0.482 153 F N 2.053 122.057 119.950 0.091 0.000 2.484 153 F HA 0.214 4.741 4.527 -0.000 0.000 0.360 153 F C -1.709 174.001 175.800 -0.151 0.000 1.101 153 F CA -2.250 55.661 58.000 -0.148 0.000 1.251 153 F CB 0.227 39.227 39.000 0.000 0.000 1.132 153 F HN -0.139 nan 8.300 nan 0.000 0.570 154 P HA 0.097 nan 4.420 nan 0.000 0.271 154 P C 0.693 177.983 177.300 -0.017 0.000 1.216 154 P CA 0.069 63.137 63.100 -0.054 0.000 0.776 154 P CB 0.637 32.279 31.700 -0.096 0.000 0.881 155 T N 0.852 115.395 114.554 -0.019 0.000 2.720 155 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 155 T C 1.347 176.013 174.700 -0.057 0.000 1.037 155 T CA 1.534 63.603 62.100 -0.052 0.000 1.144 155 T CB -0.458 68.380 68.868 -0.050 0.000 0.864 155 T HN 0.555 nan 8.240 nan 0.000 0.444 156 E N 0.342 120.521 120.200 -0.034 0.000 2.160 156 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 156 E C 2.096 178.688 176.600 -0.013 0.000 0.991 156 E CA 0.717 57.102 56.400 -0.025 0.000 0.810 156 E CB -0.215 29.478 29.700 -0.011 0.000 0.742 156 E HN 0.240 nan 8.360 nan 0.000 0.466 157 L N 0.778 121.998 121.223 -0.004 0.000 2.056 157 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 157 L C 1.975 178.894 176.870 0.082 0.000 1.078 157 L CA 1.424 56.291 54.840 0.045 0.000 0.749 157 L CB -0.236 41.831 42.059 0.014 0.000 0.901 157 L HN 0.101 nan 8.230 nan 0.000 0.433 158 L N -1.346 119.885 121.223 0.014 0.000 2.056 158 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 158 L C 2.478 179.254 176.870 -0.156 0.000 1.078 158 L CA 1.135 55.877 54.840 -0.163 0.000 0.749 158 L CB -0.567 41.229 42.059 -0.438 0.000 0.901 158 L HN 0.279 nan 8.230 nan 0.000 0.433 159 L N -1.081 120.070 121.223 -0.119 0.000 2.083 159 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 159 L C 2.833 179.690 176.870 -0.020 0.000 1.083 159 L CA 1.199 55.990 54.840 -0.081 0.000 0.752 159 L CB -0.528 41.489 42.059 -0.069 0.000 0.899 159 L HN 0.251 nan 8.230 nan 0.000 0.433 160 S N 0.203 115.905 115.700 0.002 0.000 2.368 160 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 160 S C 1.999 176.616 174.600 0.029 0.000 1.029 160 S CA 1.028 59.239 58.200 0.019 0.000 0.988 160 S CB -0.159 63.062 63.200 0.034 0.000 0.838 160 S HN 0.307 nan 8.310 nan 0.000 0.462 161 L N 1.063 122.326 121.223 0.067 0.000 2.191 161 L HA -0.036 4.304 4.340 -0.000 0.000 0.212 161 L C 2.779 179.670 176.870 0.036 0.000 1.103 161 L CA 1.066 55.941 54.840 0.059 0.000 0.769 161 L CB -0.523 41.629 42.059 0.155 0.000 0.908 161 L HN 0.420 nan 8.230 nan 0.000 0.438 162 A N -0.552 122.342 122.820 0.124 0.000 2.067 162 A HA -0.071 4.248 4.320 -0.000 0.000 0.219 162 A C 1.954 179.528 177.584 -0.017 0.000 1.158 162 A CA 1.759 53.850 52.037 0.089 0.000 0.661 162 A CB -0.292 18.777 19.000 0.116 0.000 0.801 162 A HN 0.364 nan 8.150 nan 0.000 0.452 163 V N -4.460 115.440 119.914 -0.024 0.000 3.497 163 V HA 0.301 4.420 4.120 -0.000 0.000 0.272 163 V C 0.177 176.243 176.094 -0.046 0.000 1.474 163 V CA -0.205 62.071 62.300 -0.040 0.000 1.025 163 V CB -0.239 31.567 31.823 -0.029 0.000 0.820 163 V HN 0.317 nan 8.190 nan 0.000 0.437 164 E N 3.481 123.656 120.200 -0.041 0.000 2.242 164 E HA 0.384 4.734 4.350 -0.000 0.000 0.275 164 E C -2.602 173.959 176.600 -0.065 0.000 1.002 164 E CA -2.457 53.920 56.400 -0.039 0.000 0.841 164 E CB 1.534 31.225 29.700 -0.016 0.000 1.109 164 E HN 0.242 nan 8.360 nan 0.000 0.394 165 P HA 0.041 nan 4.420 nan 0.000 0.244 165 P C -0.143 177.115 177.300 -0.070 0.000 1.769 165 P CA 0.423 63.476 63.100 -0.078 0.000 1.102 165 P CB -0.002 31.660 31.700 -0.063 0.000 1.937 166 L N 1.145 122.314 121.223 -0.091 0.000 2.638 166 L HA 0.141 4.481 4.340 -0.000 0.000 0.232 166 L C 1.200 178.027 176.870 -0.071 0.000 1.099 166 L CA 0.374 55.178 54.840 -0.059 0.000 0.883 166 L CB 0.057 42.100 42.059 -0.027 0.000 1.136 166 L HN 0.219 nan 8.230 nan 0.000 0.492 167 T N -1.236 113.212 114.554 -0.177 0.000 2.758 167 T HA 0.680 5.030 4.350 -0.000 0.000 0.285 167 T C 0.000 174.728 174.700 0.046 0.000 0.981 167 T CA -0.641 61.362 62.100 -0.162 0.000 0.965 167 T CB 2.050 70.410 68.868 -0.848 0.000 0.927 167 T HN 0.099 nan 8.240 nan 0.000 0.448 168 A N 4.479 127.457 122.820 0.263 0.000 2.444 168 A HA 0.354 4.674 4.320 -0.000 0.000 0.273 168 A C 0.415 178.236 177.584 0.395 0.000 1.136 168 A CA -0.618 51.599 52.037 0.299 0.000 0.799 168 A CB -0.321 18.941 19.000 0.436 0.000 1.081 168 A HN 0.896 nan 8.150 nan 0.000 0.509 169 N N 1.974 120.740 118.700 0.109 0.000 2.424 169 N HA 0.507 5.247 4.740 -0.000 0.000 0.271 169 N C -1.707 173.720 175.510 -0.139 0.000 0.985 169 N CA 0.061 53.228 53.050 0.195 0.000 0.921 169 N CB 1.182 39.751 38.487 0.136 0.000 1.149 169 N HN 0.532 nan 8.380 nan 0.000 0.492 170 F N 1.834 122.009 119.950 0.375 0.000 2.708 170 F HA 0.197 4.724 4.527 0.000 0.000 0.344 170 F C -0.424 175.539 175.800 0.271 0.000 1.447 170 F CA -0.735 57.387 58.000 0.205 0.000 1.140 170 F CB 0.276 39.348 39.000 0.120 0.000 1.657 170 F HN 0.487 nan 8.300 nan 0.000 0.598 171 H N -2.208 116.924 119.070 0.102 0.000 2.947 171 H HA 0.488 5.043 4.556 -0.000 0.000 0.354 171 H C -0.251 175.040 175.328 -0.062 0.000 1.085 171 H CA -1.092 54.995 56.048 0.064 0.000 1.253 171 H CB 1.491 31.273 29.762 0.034 0.000 1.757 171 H HN 0.070 nan 8.280 nan 0.000 0.523 172 K N 1.688 122.063 120.400 -0.042 0.000 2.361 172 K HA 0.070 4.389 4.320 -0.000 0.000 0.196 172 K C -0.701 175.543 176.600 -0.593 0.000 1.039 172 K CA 0.608 56.700 56.287 -0.326 0.000 1.001 172 K CB 0.359 32.717 32.500 -0.236 0.000 0.795 172 K HN 0.444 nan 8.250 nan 0.000 0.495 173 W N -0.092 121.193 121.300 -0.026 0.000 2.781 173 W HA 0.379 5.038 4.660 -0.000 0.000 0.345 173 W C -0.317 176.233 176.519 0.053 0.000 1.085 173 W CA -0.572 56.767 57.345 -0.008 0.000 1.198 173 W CB 1.709 31.179 29.460 0.016 0.000 1.423 173 W HN -0.316 nan 8.180 nan 0.000 0.532 174 S N 0.968 116.792 115.700 0.206 0.000 2.671 174 S HA 0.561 5.031 4.470 -0.000 0.000 0.277 174 S C -1.916 172.802 174.600 0.197 0.000 1.165 174 S CA -0.856 57.394 58.200 0.084 0.000 0.822 174 S CB 1.576 64.588 63.200 -0.313 0.000 1.150 174 S HN 0.373 nan 8.310 nan 0.000 0.479 175 L N 3.218 124.599 121.223 0.264 0.000 2.259 175 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 175 L C 0.288 177.341 176.870 0.305 0.000 1.051 175 L CA -0.111 54.908 54.840 0.298 0.000 0.824 175 L CB 0.308 42.593 42.059 0.377 0.000 1.206 175 L HN 0.758 nan 8.230 nan 0.000 0.429 176 S N 3.322 119.175 115.700 0.256 0.000 2.579 176 S HA 0.171 4.641 4.470 -0.000 0.000 0.275 176 S C 1.334 176.070 174.600 0.227 0.000 1.345 176 S CA -0.349 57.996 58.200 0.241 0.000 1.031 176 S CB 1.223 64.534 63.200 0.185 0.000 0.892 176 S HN 0.479 nan 8.310 nan 0.000 0.529 177 V N 2.705 122.722 119.914 0.172 0.000 2.407 177 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 177 V C 2.710 178.925 176.094 0.202 0.000 1.055 177 V CA 2.256 64.645 62.300 0.149 0.000 1.049 177 V CB -1.068 30.793 31.823 0.064 0.000 0.662 177 V HN 1.045 nan 8.190 nan 0.000 0.455 178 K N 0.375 120.868 120.400 0.154 0.000 2.009 178 K HA -0.248 4.072 4.320 -0.000 0.000 0.210 178 K C 2.049 178.737 176.600 0.146 0.000 1.049 178 K CA 2.086 58.452 56.287 0.133 0.000 0.929 178 K CB -0.216 32.345 32.500 0.102 0.000 0.714 178 K HN 0.425 nan 8.250 nan 0.000 0.440 179 N N 0.196 118.991 118.700 0.158 0.000 2.188 179 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 179 N C 1.609 177.211 175.510 0.153 0.000 1.018 179 N CA 1.047 54.178 53.050 0.136 0.000 0.858 179 N CB -0.397 38.169 38.487 0.132 0.000 0.989 179 N HN 0.214 nan 8.380 nan 0.000 0.426 180 F N 2.059 122.058 119.950 0.081 0.000 2.102 180 F HA -0.172 4.354 4.527 -0.000 0.000 0.298 180 F C 2.115 177.967 175.800 0.087 0.000 1.105 180 F CA 1.364 59.416 58.000 0.086 0.000 1.239 180 F CB -0.586 38.472 39.000 0.097 0.000 0.991 180 F HN -0.055 nan 8.300 nan 0.000 0.474 181 T N 0.801 115.532 114.554 0.294 0.000 2.929 181 T HA -0.147 4.203 4.350 -0.000 0.000 0.271 181 T C 1.721 176.451 174.700 0.049 0.000 1.085 181 T CA 1.499 63.709 62.100 0.183 0.000 1.125 181 T CB -0.249 68.741 68.868 0.203 0.000 0.874 181 T HN 0.312 nan 8.240 nan 0.000 0.494 182 M N 0.720 120.339 119.600 0.033 0.000 2.495 182 M HA 0.162 4.642 4.480 -0.000 0.000 0.237 182 M C 0.669 176.950 176.300 -0.032 0.000 1.131 182 M CA 0.091 55.397 55.300 0.010 0.000 1.032 182 M CB 0.211 32.828 32.600 0.028 0.000 1.513 182 M HN 0.032 nan 8.290 nan 0.000 0.488 183 N N 1.703 120.348 118.700 -0.091 0.000 2.469 183 N HA 0.037 4.777 4.740 -0.000 0.000 0.253 183 N C 0.380 175.799 175.510 -0.152 0.000 0.970 183 N CA 0.183 53.161 53.050 -0.119 0.000 0.940 183 N CB 1.312 39.714 38.487 -0.142 0.000 1.128 183 N HN 0.243 nan 8.380 nan 0.000 0.503 184 E N 3.584 123.733 120.200 -0.085 0.000 2.085 184 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 184 E C 0.954 177.518 176.600 -0.060 0.000 0.994 184 E CA 1.452 57.814 56.400 -0.062 0.000 0.801 184 E CB 0.331 30.011 29.700 -0.033 0.000 0.743 184 E HN 0.552 nan 8.360 nan 0.000 0.453 185 K N 0.050 120.413 120.400 -0.060 0.000 2.057 185 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 185 K C 2.302 178.887 176.600 -0.025 0.000 1.050 185 K CA 1.104 57.371 56.287 -0.034 0.000 0.935 185 K CB -0.075 32.395 32.500 -0.051 0.000 0.715 185 K HN 0.210 nan 8.250 nan 0.000 0.439 186 L N 1.028 122.179 121.223 -0.119 0.000 2.056 186 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 186 L C 2.277 179.031 176.870 -0.193 0.000 1.078 186 L CA 1.345 56.104 54.840 -0.135 0.000 0.749 186 L CB -0.290 41.518 42.059 -0.419 0.000 0.901 186 L HN 0.122 nan 8.230 nan 0.000 0.433 187 K N 0.101 120.278 120.400 -0.371 0.000 2.097 187 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 187 K C 2.153 178.870 176.600 0.194 0.000 1.049 187 K CA 1.298 57.530 56.287 -0.091 0.000 0.933 187 K CB -0.082 32.372 32.500 -0.077 0.000 0.717 187 K HN 0.190 nan 8.250 nan 0.000 0.442 188 K N 0.245 120.713 120.400 0.114 0.000 2.103 188 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 188 K C 1.919 178.657 176.600 0.229 0.000 1.052 188 K CA 1.005 57.362 56.287 0.116 0.000 0.945 188 K CB -0.038 32.500 32.500 0.064 0.000 0.722 188 K HN 0.030 nan 8.250 nan 0.000 0.443 189 F N 0.122 120.120 119.950 0.080 0.000 2.179 189 F HA 0.171 4.697 4.527 -0.000 0.000 0.292 189 F C 0.129 175.893 175.800 -0.061 0.000 1.089 189 F CA 0.557 58.526 58.000 -0.052 0.000 1.295 189 F CB 0.318 39.110 39.000 -0.347 0.000 1.041 189 F HN -0.181 nan 8.300 nan 0.000 0.487 190 F N 0.692 120.942 119.950 0.500 0.000 2.421 190 F HA 0.248 4.775 4.527 -0.001 0.000 0.337 190 F C -0.055 175.731 175.800 -0.024 0.000 1.105 190 F CA -1.036 57.116 58.000 0.253 0.000 1.049 190 F CB 0.695 39.932 39.000 0.394 0.000 1.139 190 F HN -0.214 nan 8.300 nan 0.000 0.479 191 N N 2.549 121.056 118.700 -0.322 0.000 2.457 191 N HA 0.242 4.982 4.740 -0.000 0.000 0.250 191 N C -1.235 174.204 175.510 -0.118 0.000 0.982 191 N CA -0.309 52.408 53.050 -0.555 0.000 0.941 191 N CB 1.017 38.945 38.487 -0.931 0.000 1.120 191 N HN 0.299 nan 8.380 nan 0.000 0.505 192 V N 5.653 125.518 119.914 -0.081 0.000 2.479 192 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 192 V C 1.578 177.640 176.094 -0.053 0.000 1.031 192 V CA 0.051 62.258 62.300 -0.155 0.000 1.038 192 V CB 0.594 32.212 31.823 -0.341 0.000 0.981 192 V HN 0.660 nan 8.190 nan 0.000 0.478 193 L N 3.808 125.033 121.223 0.004 0.000 2.357 193 L HA 0.207 4.547 4.340 -0.000 0.000 0.211 193 L C 1.001 177.869 176.870 -0.003 0.000 1.075 193 L CA 0.716 55.615 54.840 0.098 0.000 0.830 193 L CB 0.163 42.402 42.059 0.300 0.000 0.996 193 L HN 0.843 nan 8.230 nan 0.000 0.467 194 T N -2.420 112.073 114.554 -0.102 0.000 2.894 194 T HA 0.568 4.918 4.350 -0.000 0.000 0.309 194 T C -0.374 174.162 174.700 -0.272 0.000 1.208 194 T CA -0.484 61.440 62.100 -0.294 0.000 1.016 194 T CB 2.534 71.099 68.868 -0.504 0.000 1.192 194 T HN 0.093 nan 8.240 nan 0.000 0.491 195 T N -0.019 114.328 114.554 -0.345 0.000 2.864 195 T HA 0.829 5.179 4.350 -0.000 0.000 0.289 195 T C -0.861 173.515 174.700 -0.540 0.000 1.082 195 T CA -0.867 60.994 62.100 -0.399 0.000 1.009 195 T CB 1.666 70.349 68.868 -0.308 0.000 1.234 195 T HN 0.828 nan 8.240 nan 0.000 0.526 196 N N -1.291 116.919 118.700 -0.815 0.000 2.825 196 N HA 0.682 5.422 4.740 -0.000 0.000 0.253 196 N C -1.808 173.208 175.510 -0.825 0.000 1.426 196 N CA -0.763 51.786 53.050 -0.835 0.000 0.851 196 N CB 2.610 40.529 38.487 -0.947 0.000 1.470 196 N HN 0.928 nan 8.380 nan 0.000 0.517 197 T N -0.868 113.454 114.554 -0.387 0.000 2.933 197 T HA 0.289 4.639 4.350 -0.000 0.000 0.305 197 T C -1.161 173.557 174.700 0.029 0.000 1.092 197 T CA -0.655 61.374 62.100 -0.118 0.000 1.008 197 T CB 0.894 69.703 68.868 -0.098 0.000 1.102 197 T HN 0.623 nan 8.240 nan 0.000 0.469 198 D N 1.666 122.139 120.400 0.122 0.000 2.342 198 D HA 0.296 4.936 4.640 -0.000 0.000 0.221 198 D C 1.451 177.751 176.300 -0.000 0.000 1.101 198 D CA 0.588 54.624 54.000 0.059 0.000 0.837 198 D CB -0.134 40.689 40.800 0.037 0.000 0.938 198 D HN 1.062 nan 8.370 nan 0.000 0.508 199 G N 0.529 109.327 108.800 -0.005 0.000 2.232 199 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.226 199 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.226 199 G C 1.112 176.004 174.900 -0.013 0.000 0.996 199 G CA 0.307 45.396 45.100 -0.020 0.000 0.626 199 G HN 0.437 nan 8.290 nan 0.000 0.509 200 K N -1.012 119.387 120.400 -0.002 0.000 2.493 200 K HA 0.426 4.745 4.320 -0.000 0.000 0.201 200 K C 0.186 176.799 176.600 0.021 0.000 1.355 200 K CA 0.214 56.501 56.287 0.000 0.000 0.953 200 K CB 1.073 33.566 32.500 -0.013 0.000 1.316 200 K HN 0.255 nan 8.250 nan 0.000 0.522 201 I N 2.223 122.822 120.570 0.050 0.000 2.436 201 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 201 I C -0.556 175.655 176.117 0.155 0.000 1.010 201 I CA -0.638 60.719 61.300 0.095 0.000 1.098 201 I CB 1.632 39.692 38.000 0.100 0.000 1.266 201 I HN 0.135 nan 8.210 nan 0.000 0.434 202 E N 6.939 127.197 120.200 0.097 0.000 2.200 202 E HA 0.502 4.852 4.350 -0.000 0.000 0.283 202 E C -1.462 175.201 176.600 0.106 0.000 1.015 202 E CA -0.396 56.011 56.400 0.012 0.000 0.819 202 E CB 1.017 30.691 29.700 -0.043 0.000 1.081 202 E HN 0.411 nan 8.360 nan 0.000 0.397 203 F N 2.641 122.582 119.950 -0.015 0.000 2.640 203 F HA 0.556 5.084 4.527 0.001 0.000 0.324 203 F C -0.742 175.032 175.800 -0.043 0.000 1.077 203 F CA -1.489 56.513 58.000 0.003 0.000 0.965 203 F CB 0.573 39.596 39.000 0.038 0.000 1.351 203 F HN 0.105 nan 8.300 nan 0.000 0.487 204 I N 2.257 122.929 120.570 0.169 0.000 2.416 204 I HA 0.153 4.323 4.170 -0.000 0.000 0.288 204 I C 0.828 176.954 176.117 0.016 0.000 1.051 204 I CA 0.052 61.363 61.300 0.019 0.000 1.375 204 I CB 0.835 38.891 38.000 0.093 0.000 1.407 204 I HN 0.951 nan 8.210 nan 0.000 0.516 205 S N 2.934 118.563 115.700 -0.119 0.000 2.539 205 S HA 0.199 4.669 4.470 -0.000 0.000 0.226 205 S C 0.626 175.248 174.600 0.037 0.000 1.054 205 S CA -0.111 58.043 58.200 -0.077 0.000 0.910 205 S CB 0.558 63.695 63.200 -0.105 0.000 0.818 205 S HN 0.642 nan 8.310 nan 0.000 0.490 206 T N 3.123 117.717 114.554 0.068 0.000 3.032 206 T HA 0.679 5.029 4.350 -0.000 0.000 0.312 206 T C -0.834 173.913 174.700 0.078 0.000 1.078 206 T CA -0.673 61.518 62.100 0.151 0.000 1.028 206 T CB 1.769 70.824 68.868 0.311 0.000 1.091 206 T HN 0.522 nan 8.240 nan 0.000 0.457 207 M N 1.419 121.041 119.600 0.036 0.000 2.578 207 M HA 0.811 5.291 4.480 -0.000 0.000 0.276 207 M C -1.878 174.441 176.300 0.032 0.000 1.245 207 M CA -0.943 54.340 55.300 -0.029 0.000 0.871 207 M CB 2.908 35.379 32.600 -0.215 0.000 1.722 207 M HN 0.623 nan 8.290 nan 0.000 0.473 208 E N 0.763 121.053 120.200 0.149 0.000 2.383 208 E HA 0.688 5.038 4.350 -0.000 0.000 0.275 208 E C -0.680 175.980 176.600 0.101 0.000 0.918 208 E CA -1.262 55.224 56.400 0.143 0.000 0.764 208 E CB 2.009 31.821 29.700 0.186 0.000 1.252 208 E HN 0.963 nan 8.360 nan 0.000 0.449 209 G N 1.132 109.865 108.800 -0.111 0.000 2.380 209 G HA2 0.040 4.000 3.960 -0.000 0.000 0.242 209 G HA3 0.040 4.000 3.960 -0.000 0.000 0.242 209 G C -0.249 174.441 174.900 -0.350 0.000 1.298 209 G CA -0.250 44.568 45.100 -0.471 0.000 0.878 209 G HN 0.589 nan 8.290 nan 0.000 0.542 210 Y N 1.012 121.127 120.300 -0.307 0.000 2.224 210 Y HA -0.123 4.426 4.550 -0.001 0.000 0.289 210 Y C 2.718 178.480 175.900 -0.231 0.000 1.146 210 Y CA 2.024 60.025 58.100 -0.166 0.000 1.182 210 Y CB 0.173 38.556 38.460 -0.127 0.000 0.983 210 Y HN 0.600 nan 8.280 nan 0.000 0.524 211 K N -1.310 118.923 120.400 -0.277 0.000 2.273 211 K HA 0.057 4.377 4.320 -0.000 0.000 0.206 211 K C -0.511 175.581 176.600 -0.845 0.000 1.072 211 K CA 0.075 56.072 56.287 -0.484 0.000 0.953 211 K CB -0.068 32.060 32.500 -0.621 0.000 1.043 211 K HN 0.025 nan 8.250 nan 0.000 0.477 212 Y N 2.252 122.048 120.300 -0.840 0.000 2.304 212 Y HA 0.198 4.748 4.550 -0.000 0.000 0.327 212 Y C -2.005 173.527 175.900 -0.613 0.000 1.209 212 Y CA -2.537 55.004 58.100 -0.931 0.000 1.299 212 Y CB 0.659 38.723 38.460 -0.660 0.000 1.249 212 Y HN 0.175 nan 8.280 nan 0.000 0.519 213 P HA 0.055 nan 4.420 nan 0.000 0.230 213 P C -0.914 176.195 177.300 -0.317 0.000 1.791 213 P CA 0.350 63.293 63.100 -0.263 0.000 1.020 213 P CB -0.163 31.384 31.700 -0.255 0.000 1.977 214 V N 3.603 123.196 119.914 -0.536 0.000 2.409 214 V HA 0.364 4.484 4.120 -0.000 0.000 0.291 214 V C -0.472 175.313 176.094 -0.515 0.000 1.020 214 V CA -0.570 61.586 62.300 -0.239 0.000 0.848 214 V CB 1.006 32.963 31.823 0.223 0.000 0.990 214 V HN 0.204 nan 8.190 nan 0.000 0.430 215 Y N 2.105 122.401 120.300 -0.008 0.000 2.485 215 Y HA 0.850 5.400 4.550 -0.001 0.000 0.345 215 Y C 0.594 176.085 175.900 -0.681 0.000 0.998 215 Y CA -0.842 57.073 58.100 -0.309 0.000 1.059 215 Y CB 2.597 40.786 38.460 -0.451 0.000 1.234 215 Y HN 0.704 nan 8.280 nan 0.000 0.461 216 G N 0.701 109.206 108.800 -0.490 0.000 2.731 216 G HA2 0.592 4.552 3.960 -0.000 0.000 0.298 216 G HA3 0.592 4.552 3.960 -0.000 0.000 0.298 216 G C -1.853 172.936 174.900 -0.185 0.000 1.424 216 G CA -0.950 43.907 45.100 -0.405 0.000 1.029 216 G HN 0.760 nan 8.290 nan 0.000 0.518 217 V N 0.358 120.117 119.914 -0.258 0.000 2.709 217 V HA 0.608 4.728 4.120 -0.000 0.000 0.308 217 V C 0.653 176.420 176.094 -0.546 0.000 1.062 217 V CA -0.876 61.170 62.300 -0.424 0.000 0.901 217 V CB 1.818 33.137 31.823 -0.840 0.000 1.003 217 V HN 0.689 nan 8.190 nan 0.000 0.425 218 Q N 3.878 123.237 119.800 -0.735 0.000 2.331 218 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 218 Q C 0.555 176.319 176.000 -0.394 0.000 0.944 218 Q CA 0.930 56.240 55.803 -0.821 0.000 0.892 218 Q CB 0.213 28.387 28.738 -0.941 0.000 0.983 218 Q HN 0.851 nan 8.270 nan 0.000 0.482 219 W N -0.625 120.501 121.300 -0.290 0.000 2.367 219 W HA 0.439 5.099 4.660 0.000 0.000 0.369 219 W C -0.485 175.955 176.519 -0.132 0.000 1.276 219 W CA -0.668 56.614 57.345 -0.105 0.000 1.415 219 W CB -0.216 29.252 29.460 0.013 0.000 1.306 219 W HN -0.041 nan 8.180 nan 0.000 0.669 220 H N 2.274 121.533 119.070 0.315 0.000 2.680 220 H HA 0.138 4.694 4.556 -0.000 0.000 0.260 220 H C -1.438 173.960 175.328 0.116 0.000 1.328 220 H CA -1.478 54.644 56.048 0.125 0.000 1.269 220 H CB 1.050 30.906 29.762 0.157 0.000 1.446 220 H HN 0.092 nan 8.280 nan 0.000 0.527 221 P HA -0.185 nan 4.420 nan 0.000 0.218 221 P C 1.387 178.701 177.300 0.023 0.000 1.149 221 P CA 1.057 64.230 63.100 0.121 0.000 0.817 221 P CB 0.459 32.142 31.700 -0.027 0.000 0.785 222 E N 1.566 121.593 120.200 -0.288 0.000 2.409 222 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 222 E C 1.456 178.072 176.600 0.028 0.000 1.024 222 E CA 1.024 57.303 56.400 -0.202 0.000 0.861 222 E CB -0.585 28.778 29.700 -0.562 0.000 0.788 222 E HN 0.284 nan 8.360 nan 0.000 0.521 223 K N 0.487 120.886 120.400 -0.002 0.000 2.228 223 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 223 K C 2.215 178.763 176.600 -0.087 0.000 1.051 223 K CA 0.776 57.041 56.287 -0.036 0.000 0.960 223 K CB -0.047 32.418 32.500 -0.058 0.000 0.743 223 K HN 0.182 nan 8.250 nan 0.000 0.458 224 A N 2.268 125.066 122.820 -0.037 0.000 1.883 224 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 224 A C -0.564 176.972 177.584 -0.080 0.000 1.186 224 A CA 1.424 53.420 52.037 -0.068 0.000 0.624 224 A CB -1.148 17.886 19.000 0.056 0.000 0.822 224 A HN 0.190 nan 8.150 nan 0.000 0.444 225 P HA 0.117 nan 4.420 nan 0.000 0.238 225 P C 0.260 177.212 177.300 -0.580 0.000 1.183 225 P CA 0.736 63.538 63.100 -0.496 0.000 0.813 225 P CB 0.041 31.206 31.700 -0.892 0.000 0.944 226 Y N -1.485 118.816 120.300 0.002 0.000 2.430 226 Y HA 0.272 4.822 4.550 -0.000 0.000 0.254 226 Y C 0.736 176.568 175.900 -0.112 0.000 1.088 226 Y CA -0.307 57.827 58.100 0.056 0.000 1.267 226 Y CB 0.367 38.901 38.460 0.123 0.000 1.204 226 Y HN -0.243 nan 8.280 nan 0.000 0.515 227 E N 0.210 120.290 120.200 -0.201 0.000 2.113 227 E HA 0.091 4.441 4.350 -0.000 0.000 0.273 227 E C -1.122 175.272 176.600 -0.344 0.000 0.924 227 E CA -0.462 55.850 56.400 -0.146 0.000 0.764 227 E CB 0.633 30.287 29.700 -0.078 0.000 1.104 227 E HN 0.416 nan 8.360 nan 0.000 0.406 228 W N 1.912 123.306 121.300 0.155 0.000 3.102 228 W HA 0.185 4.845 4.660 -0.000 0.000 0.401 228 W C 0.809 177.396 176.519 0.113 0.000 1.070 228 W CA -0.623 56.797 57.345 0.124 0.000 1.921 228 W CB 0.465 29.940 29.460 0.024 0.000 1.118 228 W HN 0.158 nan 8.180 nan 0.000 0.647 229 K N 1.638 122.145 120.400 0.178 0.000 2.414 229 K HA -0.073 4.246 4.320 -0.000 0.000 0.272 229 K C 0.354 177.031 176.600 0.128 0.000 0.993 229 K CA 0.145 56.493 56.287 0.101 0.000 0.964 229 K CB 0.320 32.801 32.500 -0.032 0.000 0.925 229 K HN -0.138 nan 8.250 nan 0.000 0.487 230 N N 4.143 122.911 118.700 0.113 0.000 2.605 230 N HA 0.104 4.844 4.740 -0.000 0.000 0.282 230 N C -1.461 174.104 175.510 0.092 0.000 1.206 230 N CA 0.204 53.324 53.050 0.116 0.000 1.074 230 N CB -0.449 38.094 38.487 0.094 0.000 1.434 230 N HN 0.405 nan 8.380 nan 0.000 0.506 231 L N 1.695 122.984 121.223 0.110 0.000 2.406 231 L HA 0.337 4.677 4.340 -0.000 0.000 0.272 231 L C 0.527 177.465 176.870 0.113 0.000 0.980 231 L CA -0.841 54.078 54.840 0.131 0.000 0.831 231 L CB 1.963 44.150 42.059 0.212 0.000 1.253 231 L HN 0.222 nan 8.230 nan 0.000 0.406 232 D N 2.564 123.002 120.400 0.063 0.000 2.309 232 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 232 D C 1.789 178.074 176.300 -0.025 0.000 0.968 232 D CA 1.238 55.248 54.000 0.016 0.000 0.882 232 D CB 0.309 41.103 40.800 -0.009 0.000 0.918 232 D HN 0.857 nan 8.370 nan 0.000 0.503 233 G N 0.263 109.041 108.800 -0.037 0.000 2.598 233 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 233 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 233 G C 0.824 175.726 174.900 0.003 0.000 1.131 233 G CA -0.099 44.885 45.100 -0.193 0.000 0.785 233 G HN 0.223 nan 8.290 nan 0.000 0.539 234 I N 1.359 121.975 120.570 0.076 0.000 2.312 234 I HA 0.236 4.405 4.170 -0.000 0.000 0.290 234 I C -0.050 175.889 176.117 -0.296 0.000 1.008 234 I CA -0.398 60.858 61.300 -0.073 0.000 1.226 234 I CB 1.851 39.749 38.000 -0.170 0.000 1.371 234 I HN -0.053 nan 8.210 nan 0.000 0.468 235 S N 5.450 120.994 115.700 -0.259 0.000 2.480 235 S HA 0.331 4.801 4.470 -0.000 0.000 0.286 235 S C 0.344 174.739 174.600 -0.342 0.000 1.180 235 S CA -0.457 57.610 58.200 -0.222 0.000 1.075 235 S CB 0.356 63.510 63.200 -0.077 0.000 0.996 235 S HN 0.550 nan 8.310 nan 0.000 0.487 236 H N 2.607 121.670 119.070 -0.010 0.000 2.581 236 H HA 0.368 4.924 4.556 -0.000 0.000 0.275 236 H C 0.793 176.157 175.328 0.060 0.000 1.126 236 H CA 0.020 56.056 56.048 -0.020 0.000 1.097 236 H CB 0.013 29.776 29.762 0.001 0.000 1.626 236 H HN 0.682 nan 8.280 nan 0.000 0.565 237 A N 1.956 124.850 122.820 0.124 0.000 2.483 237 A HA 0.164 4.484 4.320 -0.000 0.000 0.238 237 A C -1.050 176.601 177.584 0.112 0.000 1.070 237 A CA -0.868 51.234 52.037 0.108 0.000 0.770 237 A CB 0.461 19.502 19.000 0.068 0.000 1.008 237 A HN 0.027 nan 8.150 nan 0.000 0.497 238 P HA -0.177 nan 4.420 nan 0.000 0.216 238 P C 0.950 178.315 177.300 0.108 0.000 1.157 238 P CA 1.629 64.788 63.100 0.099 0.000 0.880 238 P CB 0.076 31.824 31.700 0.079 0.000 0.791 239 N N -1.165 117.594 118.700 0.099 0.000 2.381 239 N HA -0.063 4.676 4.740 -0.000 0.000 0.182 239 N C 1.582 177.181 175.510 0.148 0.000 1.025 239 N CA 1.238 54.357 53.050 0.115 0.000 0.888 239 N CB -0.638 37.903 38.487 0.089 0.000 0.965 239 N HN 0.097 nan 8.380 nan 0.000 0.438 240 A N 0.330 123.227 122.820 0.129 0.000 1.929 240 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 240 A C 2.404 180.102 177.584 0.190 0.000 1.176 240 A CA 0.836 52.962 52.037 0.148 0.000 0.628 240 A CB -0.466 18.584 19.000 0.085 0.000 0.816 240 A HN 0.081 nan 8.150 nan 0.000 0.444 241 V N 0.289 120.297 119.914 0.158 0.000 2.358 241 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 241 V C 2.499 178.726 176.094 0.221 0.000 1.047 241 V CA 2.279 64.670 62.300 0.152 0.000 1.035 241 V CB -0.595 31.295 31.823 0.112 0.000 0.658 241 V HN 0.676 nan 8.190 nan 0.000 0.452 242 K N -0.169 120.368 120.400 0.228 0.000 2.097 242 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 242 K C 2.183 179.023 176.600 0.401 0.000 1.050 242 K CA 1.763 58.235 56.287 0.308 0.000 0.938 242 K CB -0.234 32.415 32.500 0.248 0.000 0.718 242 K HN 0.454 nan 8.250 nan 0.000 0.442 243 T N 0.783 115.554 114.554 0.363 0.000 2.746 243 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 243 T C 1.801 176.813 174.700 0.520 0.000 1.039 243 T CA 1.325 63.717 62.100 0.486 0.000 1.142 243 T CB -0.284 68.913 68.868 0.548 0.000 0.866 243 T HN 0.423 nan 8.240 nan 0.000 0.444 244 A N 1.110 124.207 122.820 0.461 0.000 1.883 244 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 244 A C 2.016 179.818 177.584 0.363 0.000 1.186 244 A CA 1.559 53.893 52.037 0.495 0.000 0.624 244 A CB -1.015 18.246 19.000 0.435 0.000 0.822 244 A HN 0.499 nan 8.150 nan 0.000 0.444 245 F N -0.706 119.349 119.950 0.174 0.000 2.102 245 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 245 F C 2.105 177.845 175.800 -0.100 0.000 1.105 245 F CA 1.764 59.760 58.000 -0.006 0.000 1.239 245 F CB -0.568 38.395 39.000 -0.062 0.000 0.991 245 F HN 0.300 nan 8.300 nan 0.000 0.474 246 Y N 0.227 120.394 120.300 -0.221 0.000 2.224 246 Y HA -0.201 4.349 4.550 0.001 0.000 0.289 246 Y C 2.384 178.180 175.900 -0.174 0.000 1.146 246 Y CA 1.636 59.482 58.100 -0.422 0.000 1.182 246 Y CB -0.485 37.410 38.460 -0.943 0.000 0.983 246 Y HN 0.093 nan 8.280 nan 0.000 0.524 247 L N -1.432 119.912 121.223 0.201 0.000 2.109 247 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 247 L C 2.618 179.382 176.870 -0.177 0.000 1.086 247 L CA 0.939 55.905 54.840 0.210 0.000 0.760 247 L CB -0.735 41.521 42.059 0.330 0.000 0.910 247 L HN 0.215 nan 8.230 nan 0.000 0.437 248 A N -0.119 122.418 122.820 -0.472 0.000 1.898 248 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 248 A C 2.244 179.489 177.584 -0.565 0.000 1.181 248 A CA 1.752 53.295 52.037 -0.823 0.000 0.620 248 A CB -0.481 17.823 19.000 -1.160 0.000 0.819 248 A HN 0.468 nan 8.150 nan 0.000 0.442 249 E N -1.132 118.667 120.200 -0.668 0.000 2.077 249 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 249 E C 1.795 178.231 176.600 -0.273 0.000 0.989 249 E CA 1.513 57.564 56.400 -0.582 0.000 0.800 249 E CB -0.306 28.890 29.700 -0.841 0.000 0.746 249 E HN 0.577 nan 8.360 nan 0.000 0.452 250 F N 0.843 120.656 119.950 -0.228 0.000 2.069 250 F HA -0.225 4.302 4.527 0.000 0.000 0.298 250 F C 1.988 177.738 175.800 -0.083 0.000 1.113 250 F CA 1.674 59.621 58.000 -0.088 0.000 1.214 250 F CB -0.708 38.294 39.000 0.003 0.000 0.978 250 F HN 0.135 nan 8.300 nan 0.000 0.474 251 F N 0.757 120.390 119.950 -0.529 0.000 2.134 251 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 251 F C 2.177 177.701 175.800 -0.461 0.000 1.097 251 F CA 1.723 59.379 58.000 -0.573 0.000 1.264 251 F CB -1.081 37.613 39.000 -0.511 0.000 1.001 251 F HN -0.117 nan 8.300 nan 0.000 0.479 252 V N 0.753 120.348 119.914 -0.532 0.000 2.427 252 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 252 V C 2.288 178.130 176.094 -0.420 0.000 1.051 252 V CA 1.931 63.906 62.300 -0.543 0.000 1.048 252 V CB -0.842 30.743 31.823 -0.396 0.000 0.666 252 V HN 0.353 nan 8.190 nan 0.000 0.456 253 N N -0.045 118.437 118.700 -0.363 0.000 2.223 253 N HA -0.138 4.601 4.740 -0.000 0.000 0.185 253 N C 1.854 177.187 175.510 -0.294 0.000 1.016 253 N CA 1.007 53.892 53.050 -0.275 0.000 0.863 253 N CB -0.133 38.232 38.487 -0.202 0.000 0.983 253 N HN 0.491 nan 8.380 nan 0.000 0.429 254 E N 0.975 120.939 120.200 -0.394 0.000 2.072 254 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 254 E C 1.775 178.280 176.600 -0.159 0.000 0.985 254 E CA 0.563 56.832 56.400 -0.218 0.000 0.801 254 E CB -0.218 29.374 29.700 -0.181 0.000 0.750 254 E HN 0.298 nan 8.360 nan 0.000 0.452 255 A N 1.175 123.781 122.820 -0.358 0.000 2.067 255 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 255 A C 1.971 179.406 177.584 -0.248 0.000 1.158 255 A CA 0.764 52.575 52.037 -0.378 0.000 0.661 255 A CB -0.340 18.321 19.000 -0.564 0.000 0.801 255 A HN 0.075 nan 8.150 nan 0.000 0.452 256 R N -0.360 120.009 120.500 -0.219 0.000 2.323 256 R HA 0.049 4.389 4.340 -0.000 0.000 0.198 256 R C 0.885 177.104 176.300 -0.135 0.000 0.988 256 R CA 0.563 56.567 56.100 -0.159 0.000 1.041 256 R CB -0.037 30.174 30.300 -0.148 0.000 0.926 256 R HN 0.430 nan 8.270 nan 0.000 0.476 257 K N 0.939 121.251 120.400 -0.147 0.000 2.458 257 K HA 0.002 4.322 4.320 -0.000 0.000 0.194 257 K C -0.135 176.420 176.600 -0.075 0.000 1.024 257 K CA 0.145 56.330 56.287 -0.171 0.000 1.108 257 K CB 0.040 32.295 32.500 -0.408 0.000 0.846 257 K HN 0.255 nan 8.250 nan 0.000 0.518 258 N N -1.396 117.271 118.700 -0.054 0.000 2.509 258 N HA 0.157 4.897 4.740 -0.000 0.000 0.280 258 N C -0.467 175.045 175.510 0.003 0.000 1.306 258 N CA -0.945 52.090 53.050 -0.026 0.000 0.782 258 N CB 0.653 39.059 38.487 -0.135 0.000 1.493 258 N HN -0.268 nan 8.380 nan 0.000 0.498 259 N N -0.993 117.767 118.700 0.100 0.000 2.321 259 N HA 0.071 4.811 4.740 -0.000 0.000 0.242 259 N C -0.730 174.966 175.510 0.310 0.000 1.141 259 N CA -0.146 52.987 53.050 0.140 0.000 0.864 259 N CB -0.294 38.253 38.487 0.099 0.000 1.100 259 N HN 0.570 nan 8.380 nan 0.000 0.510 260 H N 1.431 120.569 119.070 0.113 0.000 2.852 260 H HA 0.057 4.613 4.556 -0.000 0.000 0.362 260 H C 0.316 175.772 175.328 0.215 0.000 1.122 260 H CA 0.376 56.489 56.048 0.110 0.000 1.419 260 H CB 0.593 30.353 29.762 -0.003 0.000 1.401 260 H HN 0.341 nan 8.280 nan 0.000 0.609 261 H N 0.343 119.456 119.070 0.072 0.000 3.024 261 H HA 0.112 4.668 4.556 -0.000 0.000 0.324 261 H C -1.555 173.797 175.328 0.040 0.000 1.347 261 H CA -0.905 55.203 56.048 0.100 0.000 1.182 261 H CB -0.017 29.811 29.762 0.109 0.000 1.889 261 H HN 0.317 nan 8.280 nan 0.000 0.528 262 F N 2.208 122.156 119.950 -0.003 0.000 2.496 262 F HA 0.111 4.638 4.527 -0.000 0.000 0.344 262 F C 2.343 178.082 175.800 -0.102 0.000 1.155 262 F CA 0.277 58.242 58.000 -0.059 0.000 1.302 262 F CB 1.017 40.028 39.000 0.019 0.000 1.159 262 F HN 0.665 nan 8.300 nan 0.000 0.595 263 K N -0.089 120.345 120.400 0.056 0.000 2.147 263 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 263 K C 0.220 176.883 176.600 0.105 0.000 1.049 263 K CA 1.364 57.664 56.287 0.021 0.000 0.936 263 K CB -0.177 32.327 32.500 0.007 0.000 0.722 263 K HN 0.549 nan 8.250 nan 0.000 0.446 264 S N -0.781 115.009 115.700 0.150 0.000 2.607 264 S HA 0.243 4.713 4.470 -0.000 0.000 0.273 264 S C 0.135 174.795 174.600 0.102 0.000 1.148 264 S CA -1.034 57.234 58.200 0.114 0.000 0.833 264 S CB 2.093 65.338 63.200 0.075 0.000 1.130 264 S HN 0.196 nan 8.310 nan 0.000 0.470 265 E N 1.101 121.339 120.200 0.064 0.000 2.106 265 E HA -0.118 4.231 4.350 -0.000 0.000 0.192 265 E C 2.062 178.654 176.600 -0.013 0.000 0.984 265 E CA 1.483 57.898 56.400 0.025 0.000 0.806 265 E CB -0.176 29.539 29.700 0.024 0.000 0.750 265 E HN 0.784 nan 8.360 nan 0.000 0.458 266 S N 1.205 116.907 115.700 0.003 0.000 2.368 266 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 266 S C 1.878 176.462 174.600 -0.027 0.000 1.030 266 S CA 0.787 58.982 58.200 -0.009 0.000 0.999 266 S CB -0.136 63.069 63.200 0.008 0.000 0.844 266 S HN 0.098 nan 8.310 nan 0.000 0.459 267 E N 1.407 121.608 120.200 0.001 0.000 2.106 267 E HA -0.114 4.235 4.350 -0.000 0.000 0.192 267 E C 2.114 178.585 176.600 -0.216 0.000 0.984 267 E CA 1.159 57.569 56.400 0.016 0.000 0.806 267 E CB -0.399 29.403 29.700 0.170 0.000 0.750 267 E HN 0.846 nan 8.360 nan 0.000 0.458 268 E N 1.071 121.033 120.200 -0.395 0.000 2.031 268 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 268 E C 2.092 178.372 176.600 -0.534 0.000 0.994 268 E CA 1.339 57.158 56.400 -0.967 0.000 0.800 268 E CB -0.053 29.351 29.700 -0.494 0.000 0.752 268 E HN 0.236 nan 8.360 nan 0.000 0.447 269 E N 0.637 120.696 120.200 -0.236 0.000 2.097 269 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 269 E C 2.101 178.652 176.600 -0.082 0.000 1.000 269 E CA 1.501 57.839 56.400 -0.104 0.000 0.804 269 E CB -0.067 29.605 29.700 -0.047 0.000 0.740 269 E HN 0.106 nan 8.360 nan 0.000 0.454 270 K N -0.402 119.944 120.400 -0.091 0.000 2.283 270 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 270 K C 1.726 178.328 176.600 0.004 0.000 1.048 270 K CA 0.937 57.197 56.287 -0.044 0.000 0.948 270 K CB -0.021 32.469 32.500 -0.017 0.000 0.742 270 K HN 0.168 nan 8.250 nan 0.000 0.458 271 A N 0.760 123.550 122.820 -0.051 0.000 2.132 271 A HA 0.160 4.480 4.320 -0.000 0.000 0.213 271 A C 0.709 178.350 177.584 0.095 0.000 1.154 271 A CA -0.004 52.066 52.037 0.054 0.000 0.753 271 A CB -0.149 18.868 19.000 0.028 0.000 0.826 271 A HN 0.177 nan 8.150 nan 0.000 0.469 272 L N -0.605 120.617 121.223 -0.001 0.000 2.467 272 L HA 0.093 4.433 4.340 -0.000 0.000 0.270 272 L C 1.593 178.512 176.870 0.082 0.000 1.205 272 L CA -0.401 54.409 54.840 -0.050 0.000 0.828 272 L CB 0.303 42.275 42.059 -0.144 0.000 1.101 272 L HN 0.266 nan 8.230 nan 0.000 0.479 273 I N 1.047 121.554 120.570 -0.105 0.000 2.700 273 I HA -0.270 3.900 4.170 -0.000 0.000 0.261 273 I C 1.803 178.025 176.117 0.175 0.000 1.219 273 I CA 1.438 62.748 61.300 0.017 0.000 1.463 273 I CB -0.354 37.464 38.000 -0.303 0.000 1.092 273 I HN 0.451 nan 8.210 nan 0.000 0.452 274 Y N -0.568 119.830 120.300 0.164 0.000 2.483 274 Y HA -0.155 4.394 4.550 -0.000 0.000 0.291 274 Y C 1.940 177.875 175.900 0.059 0.000 1.143 274 Y CA 0.081 58.250 58.100 0.115 0.000 1.289 274 Y CB -0.257 38.233 38.460 0.050 0.000 0.983 274 Y HN 0.209 nan 8.280 nan 0.000 0.556 275 Q N -0.156 119.700 119.800 0.094 0.000 2.365 275 Q HA 0.124 4.464 4.340 -0.000 0.000 0.203 275 Q C -0.966 174.641 176.000 -0.654 0.000 0.929 275 Q CA 0.456 56.076 55.803 -0.305 0.000 0.948 275 Q CB -0.105 28.333 28.738 -0.500 0.000 1.043 275 Q HN 0.348 nan 8.270 nan 0.000 0.505 276 F N -0.910 119.165 119.950 0.209 0.000 2.588 276 F HA 0.428 4.955 4.527 -0.000 0.000 0.314 276 F C 0.157 176.132 175.800 0.291 0.000 1.069 276 F CA -1.011 57.131 58.000 0.237 0.000 0.931 276 F CB 1.707 40.887 39.000 0.301 0.000 1.260 276 F HN -0.424 nan 8.300 nan 0.000 0.465 277 S N 2.851 118.743 115.700 0.320 0.000 2.473 277 S HA 0.610 5.080 4.470 -0.000 0.000 0.307 277 S C -2.629 171.897 174.600 -0.123 0.000 1.094 277 S CA -1.178 57.095 58.200 0.121 0.000 1.070 277 S CB 1.860 65.099 63.200 0.066 0.000 1.019 277 S HN 0.336 nan 8.310 nan 0.000 0.480 278 P HA 0.582 nan 4.420 nan 0.000 0.279 278 P C -1.089 176.036 177.300 -0.291 0.000 1.276 278 P CA -0.579 62.120 63.100 -0.669 0.000 0.801 278 P CB 0.669 31.732 31.700 -1.061 0.000 1.127 279 I N -0.531 119.884 120.570 -0.259 0.000 2.740 279 I HA 0.250 4.420 4.170 -0.000 0.000 0.303 279 I C -0.306 175.752 176.117 -0.100 0.000 1.044 279 I CA -1.077 60.119 61.300 -0.174 0.000 1.064 279 I CB 1.216 39.016 38.000 -0.333 0.000 1.249 279 I HN 0.255 nan 8.210 nan 0.000 0.433 280 Y N 3.606 123.826 120.300 -0.133 0.000 2.496 280 Y HA 0.303 4.853 4.550 -0.000 0.000 0.334 280 Y C 1.036 176.883 175.900 -0.088 0.000 1.080 280 Y CA -0.105 57.950 58.100 -0.075 0.000 1.355 280 Y CB 0.661 39.101 38.460 -0.034 0.000 1.193 280 Y HN 0.685 nan 8.280 nan 0.000 0.523 281 T N 0.443 114.671 114.554 -0.543 0.000 3.145 281 T HA 0.201 4.551 4.350 -0.000 0.000 0.281 281 T C 1.640 176.016 174.700 -0.540 0.000 1.003 281 T CA 0.172 61.992 62.100 -0.467 0.000 0.901 281 T CB -0.005 68.733 68.868 -0.216 0.000 1.112 281 T HN 0.704 nan 8.240 nan 0.000 0.535 282 G N 3.151 111.353 108.800 -0.996 0.000 2.462 282 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 282 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 282 G C 1.443 176.173 174.900 -0.282 0.000 1.121 282 G CA 1.030 45.819 45.100 -0.518 0.000 0.758 282 G HN 0.688 nan 8.290 nan 0.000 0.559 283 N N 0.513 119.015 118.700 -0.330 0.000 2.254 283 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 283 N C 1.758 177.212 175.510 -0.093 0.000 1.107 283 N CA 0.661 53.650 53.050 -0.102 0.000 0.869 283 N CB -0.175 38.318 38.487 0.011 0.000 0.983 283 N HN 0.596 nan 8.380 nan 0.000 0.487 284 I N -3.393 117.092 120.570 -0.141 0.000 4.139 284 I HA 0.395 4.565 4.170 -0.000 0.000 0.335 284 I C 0.131 176.187 176.117 -0.102 0.000 1.327 284 I CA -0.380 60.865 61.300 -0.093 0.000 1.112 284 I CB 0.264 38.221 38.000 -0.072 0.000 1.058 284 I HN 0.089 nan 8.210 nan 0.000 0.396 285 S N 0.461 116.082 115.700 -0.133 0.000 2.819 285 S HA 0.368 4.838 4.470 -0.000 0.000 0.299 285 S C 0.557 175.022 174.600 -0.224 0.000 1.192 285 S CA 0.141 58.252 58.200 -0.147 0.000 0.847 285 S CB 1.161 64.316 63.200 -0.074 0.000 1.224 285 S HN 0.221 nan 8.310 nan 0.000 0.537 286 S N -0.600 114.846 115.700 -0.424 0.000 2.593 286 S HA 0.363 4.833 4.470 -0.000 0.000 0.217 286 S C -0.296 173.929 174.600 -0.626 0.000 0.966 286 S CA -0.458 57.400 58.200 -0.569 0.000 0.914 286 S CB -0.900 61.836 63.200 -0.773 0.000 0.776 286 S HN 0.514 nan 8.310 nan 0.000 0.523 287 F N 1.651 121.538 119.950 -0.104 0.000 2.450 287 F HA 0.526 5.053 4.527 -0.000 0.000 0.332 287 F C 1.492 177.254 175.800 -0.063 0.000 1.093 287 F CA -1.251 56.714 58.000 -0.059 0.000 1.003 287 F CB 1.270 40.264 39.000 -0.010 0.000 1.151 287 F HN -0.183 nan 8.300 nan 0.000 0.474 288 Q N 0.984 120.912 119.800 0.213 0.000 2.083 288 Q HA -0.012 4.328 4.340 -0.000 0.000 0.198 288 Q C -0.185 175.896 176.000 0.135 0.000 0.969 288 Q CA 1.314 57.230 55.803 0.189 0.000 0.838 288 Q CB 0.051 28.984 28.738 0.325 0.000 0.900 288 Q HN 0.717 nan 8.270 nan 0.000 0.436 289 Q N -1.373 118.516 119.800 0.148 0.000 2.379 289 Q HA 0.505 4.844 4.340 -0.000 0.000 0.278 289 Q C -1.475 174.533 176.000 0.013 0.000 1.068 289 Q CA -0.483 55.352 55.803 0.055 0.000 0.816 289 Q CB 2.817 31.585 28.738 0.050 0.000 1.387 289 Q HN 0.052 nan 8.270 nan 0.000 0.413 290 C N 1.261 120.510 119.300 -0.084 0.000 2.783 290 C HA 0.495 4.955 4.460 -0.000 0.000 0.312 290 C C -1.311 173.596 174.990 -0.139 0.000 1.182 290 C CA -0.814 58.186 59.018 -0.031 0.000 1.432 290 C CB 0.868 28.602 27.740 -0.011 0.000 1.933 290 C HN 0.763 nan 8.230 nan 0.000 0.473 291 Y N 2.656 122.943 120.300 -0.022 0.000 2.350 291 Y HA 0.611 5.160 4.550 -0.000 0.000 0.340 291 Y C 0.526 176.230 175.900 -0.327 0.000 1.006 291 Y CA -0.079 57.890 58.100 -0.219 0.000 1.166 291 Y CB 0.500 38.844 38.460 -0.194 0.000 1.168 291 Y HN 0.421 nan 8.280 nan 0.000 0.502 292 I N 4.924 125.302 120.570 -0.321 0.000 2.404 292 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 292 I C -1.021 174.905 176.117 -0.319 0.000 0.992 292 I CA -0.661 60.556 61.300 -0.137 0.000 1.149 292 I CB 1.105 39.107 38.000 0.004 0.000 1.315 292 I HN 0.357 nan 8.210 nan 0.000 0.446 293 F N 2.931 123.023 119.950 0.236 0.000 2.561 293 F HA 0.490 5.017 4.527 -0.000 0.000 0.321 293 F C 0.245 176.224 175.800 0.297 0.000 1.065 293 F CA -0.880 57.259 58.000 0.232 0.000 0.934 293 F CB 1.156 40.236 39.000 0.134 0.000 1.215 293 F HN 0.326 nan 8.300 nan 0.000 0.471 294 D N 0.000 120.669 120.400 0.448 0.000 6.856 294 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 294 D CA 0.000 54.213 54.000 0.354 0.000 0.868 294 D CB 0.000 40.942 40.800 0.236 0.000 0.688 294 D HN 0.000 nan 8.370 nan 0.000 0.683