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 2phk_1_A DATA FIRST_RESID 14 DATA SEQUENCE GFYENYEPKE ILGRGVSSVV RRCIHKPTCK EYAVKIIDVT GGGSFSAEEV DATA SEQUENCE QELREATLKE VDILRKVSGH PNIIQLKDTY ETNTFFFLVF DLMKKGELFD DATA SEQUENCE YLTEKVTLSE KETRKIMRAL LEVICALHKL NIVHRDLKPE NILLDDDMNI DATA SEQUENCE KLTDFGFSCQ LDPGEKLREV CGTPSYLAPE IIECSMNDNH PGYGKEVDMW DATA SEQUENCE STGVIMYTLL AGSPPFWHRK QMLMLRMIMS GNYQFGSPEW DDYSDTVKDL DATA SEQUENCE VSRFLVVQPQ KRYTAEEALA HPFFQQY 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 14 G C 0.000 174.642 174.900 -0.430 0.000 0.946 14 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 15 F N 0.720 120.118 119.950 -0.921 0.000 2.446 15 F HA 0.383 4.911 4.527 0.002 0.000 0.292 15 F C 2.112 177.479 175.800 -0.722 0.000 1.096 15 F CA 0.959 58.172 58.000 -1.313 0.000 1.438 15 F CB 0.362 38.165 39.000 -1.996 0.000 1.107 15 F HN 0.176 nan 8.300 nan 0.000 0.546 16 Y N 0.091 120.129 120.300 -0.436 0.000 2.544 16 Y HA 0.055 4.607 4.550 0.002 0.000 0.286 16 Y C 2.040 177.778 175.900 -0.270 0.000 1.141 16 Y CA 0.813 58.714 58.100 -0.332 0.000 1.299 16 Y CB -0.415 37.968 38.460 -0.128 0.000 1.030 16 Y HN 0.122 nan 8.280 nan 0.000 0.543 17 E N -0.278 119.842 120.200 -0.133 0.000 2.442 17 E HA -0.027 4.324 4.350 0.002 0.000 0.195 17 E C 1.439 177.933 176.600 -0.176 0.000 1.030 17 E CA 0.575 56.906 56.400 -0.115 0.000 0.869 17 E CB 0.032 29.688 29.700 -0.074 0.000 0.857 17 E HN 0.190 nan 8.360 nan 0.000 0.505 18 N N -1.256 117.286 118.700 -0.262 0.000 2.397 18 N HA 0.051 4.792 4.740 0.002 0.000 0.190 18 N C -0.840 174.383 175.510 -0.478 0.000 1.099 18 N CA 0.342 53.193 53.050 -0.331 0.000 0.876 18 N CB 0.665 39.007 38.487 -0.241 0.000 1.143 18 N HN 0.046 nan 8.380 nan 0.000 0.468 19 Y N 0.543 120.559 120.300 -0.474 0.000 2.536 19 Y HA 0.387 4.938 4.550 0.002 0.000 0.347 19 Y C -0.059 175.640 175.900 -0.335 0.000 1.000 19 Y CA -1.049 56.792 58.100 -0.432 0.000 1.051 19 Y CB 1.744 39.745 38.460 -0.765 0.000 1.259 19 Y HN -0.214 nan 8.280 nan 0.000 0.468 20 E N 4.641 124.857 120.200 0.026 0.000 2.145 20 E HA 0.393 4.744 4.350 0.002 0.000 0.270 20 E C -2.874 173.807 176.600 0.134 0.000 0.906 20 E CA -2.531 53.905 56.400 0.060 0.000 0.761 20 E CB 1.689 31.413 29.700 0.040 0.000 1.116 20 E HN 0.229 nan 8.360 nan 0.000 0.408 21 P HA 0.178 nan 4.420 nan 0.000 0.280 21 P C -0.893 176.499 177.300 0.153 0.000 1.244 21 P CA -0.442 62.795 63.100 0.227 0.000 0.784 21 P CB 1.504 33.394 31.700 0.316 0.000 0.913 22 K N 1.993 122.478 120.400 0.142 0.000 1.932 22 K HA 0.364 4.685 4.320 0.002 0.000 0.262 22 K C 0.389 177.043 176.600 0.091 0.000 0.987 22 K CA -0.513 55.835 56.287 0.101 0.000 1.217 22 K CB -0.570 31.984 32.500 0.091 0.000 2.659 22 K HN 0.423 nan 8.250 nan 0.000 0.982 23 E N 0.699 120.944 120.200 0.074 0.000 2.342 23 E HA 0.331 4.682 4.350 0.002 0.000 0.257 23 E C -0.116 176.522 176.600 0.063 0.000 1.150 23 E CA -0.320 56.117 56.400 0.062 0.000 0.926 23 E CB 0.296 30.025 29.700 0.049 0.000 1.074 23 E HN 0.240 nan 8.360 nan 0.000 0.449 24 I N 2.052 122.653 120.570 0.052 0.000 2.452 24 I HA -0.028 4.143 4.170 0.002 0.000 0.287 24 I C 0.518 176.660 176.117 0.041 0.000 1.079 24 I CA 0.065 61.393 61.300 0.045 0.000 1.387 24 I CB 0.243 38.264 38.000 0.036 0.000 1.404 24 I HN 0.458 nan 8.210 nan 0.000 0.522 25 L N 6.074 127.321 121.223 0.040 0.000 2.463 25 L HA 0.396 4.737 4.340 0.002 0.000 0.219 25 L C 0.989 177.871 176.870 0.020 0.000 1.088 25 L CA -0.003 54.858 54.840 0.034 0.000 0.849 25 L CB -0.137 41.945 42.059 0.037 0.000 1.012 25 L HN 0.759 nan 8.230 nan 0.000 0.468 26 G N -0.201 108.607 108.800 0.013 0.000 2.523 26 G HA2 0.590 4.551 3.960 0.002 0.000 0.291 26 G HA3 0.590 4.551 3.960 0.002 0.000 0.291 26 G C -1.905 172.990 174.900 -0.008 0.000 1.450 26 G CA -0.602 44.495 45.100 -0.005 0.000 0.790 26 G HN -0.104 nan 8.290 nan 0.000 0.496 27 R N -0.840 119.647 120.500 -0.022 0.000 2.651 27 R HA 0.690 5.031 4.340 0.002 0.000 0.278 27 R C 0.096 176.372 176.300 -0.039 0.000 1.010 27 R CA -0.028 56.060 56.100 -0.020 0.000 0.896 27 R CB 2.113 32.409 30.300 -0.007 0.000 1.211 27 R HN 1.066 nan 8.270 nan 0.000 0.456 28 G N 0.311 109.090 108.800 -0.036 0.000 3.108 28 G HA2 0.370 4.331 3.960 0.002 0.000 0.268 28 G HA3 0.370 4.331 3.960 0.002 0.000 0.268 28 G C 0.405 175.290 174.900 -0.025 0.000 1.361 28 G CA -0.492 44.578 45.100 -0.049 0.000 1.047 28 G HN 0.350 nan 8.290 nan 0.000 0.540 29 V N 0.251 120.154 119.914 -0.020 0.000 2.307 29 V HA -0.026 4.095 4.120 0.002 0.000 0.245 29 V C 2.173 178.281 176.094 0.023 0.000 1.045 29 V CA 2.186 64.495 62.300 0.015 0.000 1.024 29 V CB -0.573 31.275 31.823 0.041 0.000 0.651 29 V HN 0.754 nan 8.190 nan 0.000 0.449 30 S N -0.795 114.914 115.700 0.015 0.000 2.741 30 S HA 0.481 4.952 4.470 0.002 0.000 0.247 30 S C 0.226 174.826 174.600 -0.001 0.000 1.050 30 S CA 0.169 58.377 58.200 0.013 0.000 1.025 30 S CB 0.236 63.463 63.200 0.045 0.000 0.897 30 S HN 0.771 nan 8.310 nan 0.000 0.508 31 S N 0.039 115.735 115.700 -0.007 0.000 2.550 31 S HA 0.758 5.229 4.470 0.002 0.000 0.270 31 S C -1.391 173.203 174.600 -0.009 0.000 1.145 31 S CA -0.651 57.543 58.200 -0.009 0.000 0.852 31 S CB 1.588 64.774 63.200 -0.022 0.000 1.119 31 S HN 0.298 nan 8.310 nan 0.000 0.465 32 V N 2.103 122.012 119.914 -0.009 0.000 2.588 32 V HA 0.601 4.722 4.120 0.002 0.000 0.304 32 V C -0.678 175.416 176.094 -0.000 0.000 1.042 32 V CA -0.689 61.610 62.300 -0.003 0.000 0.877 32 V CB 1.720 33.546 31.823 0.004 0.000 0.996 32 V HN 0.834 nan 8.190 nan 0.000 0.425 33 V N 6.107 126.028 119.914 0.012 0.000 2.370 33 V HA 0.570 4.691 4.120 0.002 0.000 0.283 33 V C 0.156 176.280 176.094 0.051 0.000 1.023 33 V CA -0.493 61.826 62.300 0.032 0.000 0.857 33 V CB 1.412 33.246 31.823 0.018 0.000 0.985 33 V HN 0.838 nan 8.190 nan 0.000 0.443 34 R N 2.995 123.541 120.500 0.078 0.000 2.854 34 R HA 0.593 4.934 4.340 0.002 0.000 0.271 34 R C -0.412 175.965 176.300 0.128 0.000 0.994 34 R CA -1.041 55.118 56.100 0.097 0.000 0.945 34 R CB 2.477 32.846 30.300 0.115 0.000 1.194 34 R HN 0.574 nan 8.270 nan 0.000 0.476 35 R N 1.161 121.733 120.500 0.120 0.000 2.390 35 R HA 0.341 4.683 4.340 0.002 0.000 0.291 35 R C -0.873 175.526 176.300 0.166 0.000 1.070 35 R CA -0.155 56.024 56.100 0.131 0.000 1.014 35 R CB 0.471 30.827 30.300 0.094 0.000 1.007 35 R HN 0.801 nan 8.270 nan 0.000 0.466 36 C N 3.823 123.249 119.300 0.210 0.000 2.888 36 C HA 0.599 5.060 4.460 0.002 0.000 0.308 36 C C -0.709 174.450 174.990 0.282 0.000 1.213 36 C CA -1.328 57.841 59.018 0.253 0.000 1.461 36 C CB 0.940 28.872 27.740 0.319 0.000 1.934 36 C HN 0.576 nan 8.230 nan 0.000 0.474 37 I N 2.530 123.243 120.570 0.238 0.000 2.353 37 I HA 0.304 4.475 4.170 0.002 0.000 0.293 37 I C 0.698 176.976 176.117 0.268 0.000 0.992 37 I CA 0.150 61.575 61.300 0.209 0.000 1.268 37 I CB 0.586 38.645 38.000 0.099 0.000 1.387 37 I HN 0.884 nan 8.210 nan 0.000 0.478 38 H N 5.731 124.909 119.070 0.179 0.000 2.878 38 H HA 0.070 4.627 4.556 0.002 0.000 0.290 38 H C 0.732 175.987 175.328 -0.122 0.000 1.065 38 H CA 0.004 56.003 56.048 -0.081 0.000 1.477 38 H CB 1.113 30.889 29.762 0.023 0.000 1.484 38 H HN 0.521 nan 8.280 nan 0.000 0.504 39 K N 4.897 125.048 120.400 -0.415 0.000 2.001 39 K HA -0.140 4.181 4.320 0.002 0.000 0.214 39 K C -0.820 175.565 176.600 -0.360 0.000 1.050 39 K CA 2.092 58.181 56.287 -0.330 0.000 0.934 39 K CB -0.727 31.596 32.500 -0.295 0.000 0.718 39 K HN 0.552 nan 8.250 nan 0.000 0.443 40 P HA -0.158 nan 4.420 nan 0.000 0.215 40 P C 1.111 178.298 177.300 -0.188 0.000 1.157 40 P CA 1.809 64.687 63.100 -0.371 0.000 0.868 40 P CB -0.074 31.364 31.700 -0.437 0.000 0.788 41 T N -6.379 108.108 114.554 -0.112 0.000 3.022 41 T HA 0.113 4.464 4.350 0.002 0.000 0.250 41 T C 0.996 175.721 174.700 0.042 0.000 1.060 41 T CA 0.245 62.376 62.100 0.052 0.000 1.013 41 T CB -1.305 67.697 68.868 0.223 0.000 0.982 41 T HN 0.057 nan 8.240 nan 0.000 0.508 42 C N 1.557 120.867 119.300 0.017 0.000 4.456 42 C HA -0.119 4.342 4.460 0.002 0.000 0.288 42 C C 0.408 175.419 174.990 0.035 0.000 1.374 42 C CA 0.318 59.347 59.018 0.017 0.000 1.956 42 C CB -2.480 25.258 27.740 -0.004 0.000 1.255 42 C HN 0.660 nan 8.230 nan 0.000 0.788 43 K N 0.663 121.109 120.400 0.076 0.000 2.095 43 K HA 0.534 4.855 4.320 0.002 0.000 0.252 43 K C 0.157 176.679 176.600 -0.129 0.000 0.977 43 K CA -0.281 55.979 56.287 -0.044 0.000 0.900 43 K CB 0.818 33.270 32.500 -0.080 0.000 1.060 43 K HN 0.509 nan 8.250 nan 0.000 0.449 44 E N 1.878 121.906 120.200 -0.286 0.000 2.191 44 E HA 0.310 4.662 4.350 0.002 0.000 0.278 44 E C -1.001 175.322 176.600 -0.462 0.000 0.972 44 E CA -0.633 55.644 56.400 -0.205 0.000 0.804 44 E CB 1.005 30.660 29.700 -0.075 0.000 1.110 44 E HN 0.337 nan 8.360 nan 0.000 0.394 45 Y N 0.105 120.504 120.300 0.165 0.000 2.665 45 Y HA 0.598 5.149 4.550 0.002 0.000 0.336 45 Y C -0.422 175.573 175.900 0.159 0.000 1.085 45 Y CA -1.260 56.941 58.100 0.168 0.000 1.096 45 Y CB 1.905 40.490 38.460 0.210 0.000 1.301 45 Y HN 0.658 nan 8.280 nan 0.000 0.493 46 A N 0.878 123.911 122.820 0.355 0.000 2.303 46 A HA 0.686 5.007 4.320 0.002 0.000 0.320 46 A C -1.651 176.109 177.584 0.294 0.000 1.192 46 A CA -0.732 51.467 52.037 0.269 0.000 0.821 46 A CB 1.088 20.216 19.000 0.214 0.000 1.188 46 A HN 0.556 nan 8.150 nan 0.000 0.492 47 V N 3.267 123.310 119.914 0.215 0.000 2.444 47 V HA 0.477 4.598 4.120 0.002 0.000 0.294 47 V C -0.207 175.949 176.094 0.103 0.000 1.022 47 V CA -0.701 61.684 62.300 0.141 0.000 0.850 47 V CB 1.430 33.304 31.823 0.086 0.000 0.992 47 V HN 0.881 nan 8.190 nan 0.000 0.426 48 K N 6.919 127.399 120.400 0.134 0.000 2.284 48 K HA 0.504 4.825 4.320 0.002 0.000 0.287 48 K C -0.692 175.869 176.600 -0.065 0.000 1.081 48 K CA -0.397 55.941 56.287 0.084 0.000 0.910 48 K CB 0.599 33.226 32.500 0.211 0.000 1.088 48 K HN 0.727 nan 8.250 nan 0.000 0.478 49 I N 6.890 127.384 120.570 -0.127 0.000 2.291 49 I HA 0.219 4.390 4.170 0.002 0.000 0.290 49 I C -0.155 175.893 176.117 -0.115 0.000 1.050 49 I CA -0.517 60.612 61.300 -0.286 0.000 1.245 49 I CB 0.774 38.554 38.000 -0.367 0.000 1.405 49 I HN 0.445 nan 8.210 nan 0.000 0.478 50 I N 5.508 126.033 120.570 -0.075 0.000 2.336 50 I HA 0.173 4.344 4.170 0.002 0.000 0.292 50 I C 0.003 176.173 176.117 0.088 0.000 0.991 50 I CA -0.336 60.977 61.300 0.021 0.000 1.227 50 I CB 1.270 39.274 38.000 0.007 0.000 1.366 50 I HN 0.475 nan 8.210 nan 0.000 0.466 51 D N 6.280 126.697 120.400 0.029 0.000 2.428 51 D HA 0.126 4.767 4.640 0.002 0.000 0.221 51 D C 0.930 177.137 176.300 -0.155 0.000 1.123 51 D CA -0.300 53.605 54.000 -0.157 0.000 0.869 51 D CB 1.541 42.249 40.800 -0.153 0.000 1.032 51 D HN 0.384 nan 8.370 nan 0.000 0.506 52 V N 1.839 121.687 119.914 -0.110 0.000 3.041 52 V HA -0.024 4.098 4.120 0.002 0.000 0.260 52 V C 1.838 177.903 176.094 -0.049 0.000 1.105 52 V CA 0.976 63.283 62.300 0.012 0.000 1.125 52 V CB -0.569 31.336 31.823 0.136 0.000 0.730 52 V HN 0.404 nan 8.190 nan 0.000 0.479 53 T N 0.888 115.297 114.554 -0.242 0.000 3.118 53 T HA 0.294 4.646 4.350 0.002 0.000 0.260 53 T C 1.199 175.513 174.700 -0.645 0.000 1.139 53 T CA 1.114 63.043 62.100 -0.284 0.000 1.085 53 T CB -0.794 67.896 68.868 -0.296 0.000 0.934 53 T HN 1.380 nan 8.240 nan 0.000 0.518 54 G N 0.706 108.867 108.800 -1.064 0.000 2.470 54 G HA2 0.167 4.128 3.960 0.002 0.000 0.286 54 G HA3 0.167 4.128 3.960 0.002 0.000 0.286 54 G C 0.751 175.163 174.900 -0.813 0.000 1.115 54 G CA 0.081 44.033 45.100 -1.913 0.000 1.122 54 G HN 0.948 nan 8.290 nan 0.000 0.522 55 G N 0.027 108.555 108.800 -0.453 0.000 2.596 55 G HA2 0.019 3.981 3.960 0.002 0.000 0.304 55 G HA3 0.019 3.981 3.960 0.002 0.000 0.304 55 G C 2.013 176.783 174.900 -0.216 0.000 1.189 55 G CA 1.884 46.847 45.100 -0.229 0.000 0.986 55 G HN 2.042 nan 8.290 nan 0.000 0.548 56 G N -0.354 108.359 108.800 -0.145 0.000 2.505 56 G HA2 0.305 4.266 3.960 0.002 0.000 0.214 56 G HA3 0.305 4.266 3.960 0.002 0.000 0.214 56 G C 0.951 175.772 174.900 -0.132 0.000 1.237 56 G CA 2.312 47.349 45.100 -0.104 0.000 0.802 56 G HN 1.974 nan 8.290 nan 0.000 0.549 57 S N -1.273 114.359 115.700 -0.113 0.000 2.603 57 S HA 0.637 5.108 4.470 0.002 0.000 0.274 57 S C -1.621 173.023 174.600 0.073 0.000 1.168 57 S CA -0.870 57.297 58.200 -0.055 0.000 0.963 57 S CB 0.738 63.937 63.200 -0.002 0.000 1.078 57 S HN 0.018 nan 8.310 nan 0.000 0.477 58 F N 1.973 121.909 119.950 -0.023 0.000 2.611 58 F HA 0.678 5.206 4.527 0.002 0.000 0.374 58 F C 1.165 176.957 175.800 -0.014 0.000 1.110 58 F CA -1.133 56.858 58.000 -0.016 0.000 1.090 58 F CB 1.317 40.307 39.000 -0.018 0.000 1.388 58 F HN 0.679 nan 8.300 nan 0.000 0.501 59 S N 0.131 115.936 115.700 0.174 0.000 2.669 59 S HA 0.599 5.070 4.470 0.002 0.000 0.270 59 S C 0.776 175.418 174.600 0.070 0.000 1.225 59 S CA -0.099 58.144 58.200 0.073 0.000 0.991 59 S CB 1.210 64.416 63.200 0.011 0.000 0.987 59 S HN 0.733 nan 8.310 nan 0.000 0.552 60 A N 0.375 123.220 122.820 0.042 0.000 1.898 60 A HA -0.046 4.275 4.320 0.002 0.000 0.216 60 A C 2.115 179.715 177.584 0.027 0.000 1.181 60 A CA 1.620 53.680 52.037 0.037 0.000 0.620 60 A CB -1.251 17.764 19.000 0.024 0.000 0.819 60 A HN 0.977 nan 8.150 nan 0.000 0.442 61 E N -0.308 119.894 120.200 0.004 0.000 2.049 61 E HA -0.240 4.111 4.350 0.002 0.000 0.198 61 E C 2.035 178.616 176.600 -0.032 0.000 1.007 61 E CA 1.607 57.998 56.400 -0.016 0.000 0.809 61 E CB -0.145 29.537 29.700 -0.032 0.000 0.749 61 E HN 0.734 nan 8.360 nan 0.000 0.450 62 E N -0.253 119.904 120.200 -0.071 0.000 2.085 62 E HA -0.199 4.152 4.350 0.002 0.000 0.194 62 E C 2.181 178.777 176.600 -0.007 0.000 0.994 62 E CA 1.279 57.576 56.400 -0.170 0.000 0.801 62 E CB 0.031 29.465 29.700 -0.442 0.000 0.743 62 E HN 0.121 nan 8.360 nan 0.000 0.453 63 V N 1.340 121.329 119.914 0.126 0.000 2.295 63 V HA -0.264 3.857 4.120 0.002 0.000 0.246 63 V C 2.345 178.508 176.094 0.115 0.000 1.049 63 V CA 1.618 64.028 62.300 0.182 0.000 1.024 63 V CB -0.397 31.510 31.823 0.141 0.000 0.648 63 V HN 0.253 nan 8.190 nan 0.000 0.447 64 Q N -0.234 119.608 119.800 0.069 0.000 2.124 64 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 64 Q C 2.196 178.224 176.000 0.047 0.000 0.977 64 Q CA 1.540 57.377 55.803 0.057 0.000 0.850 64 Q CB -0.302 28.457 28.738 0.035 0.000 0.901 64 Q HN 0.737 nan 8.270 nan 0.000 0.429 65 E N 0.196 120.410 120.200 0.023 0.000 2.077 65 E HA -0.165 4.186 4.350 0.002 0.000 0.193 65 E C 1.836 178.454 176.600 0.030 0.000 0.989 65 E CA 0.731 57.135 56.400 0.007 0.000 0.800 65 E CB -0.085 29.597 29.700 -0.031 0.000 0.746 65 E HN 0.086 nan 8.360 nan 0.000 0.452 66 L N 1.096 122.359 121.223 0.066 0.000 2.156 66 L HA -0.062 4.279 4.340 0.002 0.000 0.208 66 L C 2.196 179.107 176.870 0.069 0.000 1.095 66 L CA 1.606 56.501 54.840 0.091 0.000 0.770 66 L CB -0.291 41.879 42.059 0.186 0.000 0.914 66 L HN -0.064 nan 8.230 nan 0.000 0.439 67 R N -0.466 120.106 120.500 0.120 0.000 2.115 67 R HA -0.126 4.215 4.340 0.002 0.000 0.230 67 R C 1.900 178.250 176.300 0.083 0.000 1.111 67 R CA 1.493 57.707 56.100 0.191 0.000 0.976 67 R CB -0.049 30.404 30.300 0.254 0.000 0.870 67 R HN 0.514 nan 8.270 nan 0.000 0.445 68 E N -0.363 119.866 120.200 0.049 0.000 2.230 68 E HA -0.049 4.302 4.350 0.002 0.000 0.192 68 E C 1.800 178.391 176.600 -0.015 0.000 0.987 68 E CA 0.681 57.094 56.400 0.021 0.000 0.841 68 E CB 0.148 29.861 29.700 0.022 0.000 0.783 68 E HN 0.414 nan 8.360 nan 0.000 0.481 69 A N 0.951 123.759 122.820 -0.019 0.000 1.897 69 A HA -0.127 4.194 4.320 0.002 0.000 0.215 69 A C 2.332 179.866 177.584 -0.084 0.000 1.181 69 A CA 1.539 53.563 52.037 -0.021 0.000 0.620 69 A CB -0.683 18.328 19.000 0.018 0.000 0.821 69 A HN 0.129 nan 8.150 nan 0.000 0.443 70 T N 0.695 115.133 114.554 -0.193 0.000 2.746 70 T HA -0.080 4.271 4.350 0.002 0.000 0.267 70 T C 1.759 176.238 174.700 -0.368 0.000 1.039 70 T CA 1.507 63.366 62.100 -0.402 0.000 1.142 70 T CB -0.391 67.939 68.868 -0.897 0.000 0.866 70 T HN 0.364 nan 8.240 nan 0.000 0.444 71 L N 0.658 121.731 121.223 -0.251 0.000 2.141 71 L HA -0.006 4.335 4.340 0.002 0.000 0.209 71 L C 2.675 179.507 176.870 -0.063 0.000 1.094 71 L CA 1.126 55.903 54.840 -0.104 0.000 0.763 71 L CB -0.443 41.622 42.059 0.010 0.000 0.908 71 L HN 0.163 nan 8.230 nan 0.000 0.437 72 K N 0.525 120.894 120.400 -0.052 0.000 2.103 72 K HA -0.217 4.104 4.320 0.002 0.000 0.204 72 K C 2.019 178.606 176.600 -0.022 0.000 1.052 72 K CA 1.275 57.548 56.287 -0.024 0.000 0.945 72 K CB 0.115 32.611 32.500 -0.007 0.000 0.722 72 K HN 0.297 nan 8.250 nan 0.000 0.443 73 E N 0.259 120.438 120.200 -0.036 0.000 2.038 73 E HA -0.181 4.170 4.350 0.002 0.000 0.195 73 E C 1.833 178.413 176.600 -0.032 0.000 1.000 73 E CA 1.625 58.018 56.400 -0.011 0.000 0.803 73 E CB 0.061 29.747 29.700 -0.024 0.000 0.750 73 E HN 0.096 nan 8.360 nan 0.000 0.448 74 V N 1.316 121.190 119.914 -0.067 0.000 2.332 74 V HA -0.267 3.854 4.120 0.002 0.000 0.248 74 V C 2.127 178.182 176.094 -0.065 0.000 1.055 74 V CA 2.207 64.465 62.300 -0.069 0.000 1.038 74 V CB -0.723 31.060 31.823 -0.068 0.000 0.651 74 V HN 0.408 nan 8.190 nan 0.000 0.450 75 D N 0.011 120.381 120.400 -0.050 0.000 2.104 75 D HA -0.182 4.459 4.640 0.002 0.000 0.194 75 D C 1.975 178.239 176.300 -0.059 0.000 0.994 75 D CA 1.438 55.412 54.000 -0.042 0.000 0.830 75 D CB -0.080 40.705 40.800 -0.024 0.000 0.959 75 D HN 0.272 nan 8.370 nan 0.000 0.452 76 I N 0.397 120.928 120.570 -0.066 0.000 2.286 76 I HA -0.186 3.985 4.170 0.002 0.000 0.248 76 I C 2.473 178.446 176.117 -0.241 0.000 1.115 76 I CA 0.765 62.002 61.300 -0.105 0.000 1.392 76 I CB -1.069 36.905 38.000 -0.044 0.000 1.065 76 I HN 0.230 nan 8.210 nan 0.000 0.418 77 L N 0.216 121.286 121.223 -0.255 0.000 2.079 77 L HA -0.211 4.130 4.340 0.002 0.000 0.210 77 L C 2.825 179.594 176.870 -0.167 0.000 1.081 77 L CA 1.413 56.088 54.840 -0.274 0.000 0.752 77 L CB -0.427 41.555 42.059 -0.129 0.000 0.896 77 L HN 0.196 nan 8.230 nan 0.000 0.433 78 R N -0.331 120.100 120.500 -0.115 0.000 2.090 78 R HA -0.106 4.235 4.340 0.002 0.000 0.228 78 R C 2.292 178.552 176.300 -0.066 0.000 1.110 78 R CA 0.973 57.026 56.100 -0.078 0.000 0.973 78 R CB -0.111 30.152 30.300 -0.061 0.000 0.869 78 R HN 0.314 nan 8.270 nan 0.000 0.440 79 K N 0.461 120.819 120.400 -0.070 0.000 2.057 79 K HA -0.084 4.237 4.320 0.002 0.000 0.206 79 K C 1.929 178.504 176.600 -0.043 0.000 1.050 79 K CA 1.633 57.893 56.287 -0.045 0.000 0.935 79 K CB -0.017 32.464 32.500 -0.032 0.000 0.715 79 K HN 0.152 nan 8.250 nan 0.000 0.439 80 V N -1.643 118.218 119.914 -0.089 0.000 3.623 80 V HA 0.075 4.196 4.120 0.002 0.000 0.271 80 V C 0.784 176.861 176.094 -0.028 0.000 1.248 80 V CA -0.242 62.020 62.300 -0.063 0.000 1.156 80 V CB 0.104 31.846 31.823 -0.136 0.000 0.870 80 V HN 0.017 nan 8.190 nan 0.000 0.453 81 S N 0.796 116.472 115.700 -0.040 0.000 2.558 81 S HA 0.409 4.880 4.470 0.002 0.000 0.287 81 S C 1.508 176.125 174.600 0.028 0.000 1.321 81 S CA 1.230 59.426 58.200 -0.007 0.000 1.048 81 S CB 0.331 63.519 63.200 -0.020 0.000 0.844 81 S HN 1.644 nan 8.310 nan 0.000 0.512 82 G N 2.221 111.047 108.800 0.044 0.000 2.279 82 G HA2 -0.211 3.750 3.960 0.002 0.000 0.223 82 G HA3 -0.211 3.750 3.960 0.002 0.000 0.223 82 G C 0.173 175.107 174.900 0.057 0.000 1.015 82 G CA 0.191 45.315 45.100 0.040 0.000 0.621 82 G HN 0.868 nan 8.290 nan 0.000 0.506 83 H N 3.698 122.776 119.070 0.014 0.000 2.964 83 H HA 0.243 4.800 4.556 0.002 0.000 0.328 83 H C -0.617 174.726 175.328 0.025 0.000 1.030 83 H CA -0.161 55.900 56.048 0.021 0.000 1.445 83 H CB 1.693 31.473 29.762 0.031 0.000 1.449 83 H HN 0.212 nan 8.280 nan 0.000 0.581 84 P HA -0.090 nan 4.420 nan 0.000 0.223 84 P C 0.293 177.691 177.300 0.164 0.000 1.151 84 P CA 0.901 64.015 63.100 0.022 0.000 0.787 84 P CB 0.627 32.274 31.700 -0.087 0.000 0.788 85 N N -0.330 118.616 118.700 0.410 0.000 2.273 85 N HA 0.237 4.978 4.740 0.002 0.000 0.231 85 N C 0.230 175.834 175.510 0.156 0.000 1.134 85 N CA -0.017 53.176 53.050 0.239 0.000 0.856 85 N CB 0.904 39.511 38.487 0.201 0.000 1.068 85 N HN 0.278 nan 8.380 nan 0.000 0.510 86 I N 0.616 121.299 120.570 0.188 0.000 2.530 86 I HA 0.291 4.462 4.170 0.002 0.000 0.297 86 I C 0.129 176.331 176.117 0.142 0.000 1.011 86 I CA -1.104 60.284 61.300 0.147 0.000 1.107 86 I CB 2.204 40.284 38.000 0.133 0.000 1.285 86 I HN -0.167 nan 8.210 nan 0.000 0.436 87 I N 3.962 124.621 120.570 0.148 0.000 2.892 87 I HA -0.051 4.120 4.170 0.002 0.000 0.287 87 I C 0.121 176.340 176.117 0.171 0.000 1.205 87 I CA 0.609 61.991 61.300 0.137 0.000 1.409 87 I CB 0.531 38.579 38.000 0.080 0.000 1.367 87 I HN 0.608 nan 8.210 nan 0.000 0.597 88 Q N 5.465 125.385 119.800 0.200 0.000 2.325 88 Q HA 0.471 4.812 4.340 0.002 0.000 0.262 88 Q C -1.412 174.715 176.000 0.212 0.000 0.968 88 Q CA -0.689 55.216 55.803 0.169 0.000 0.877 88 Q CB 1.286 30.098 28.738 0.123 0.000 1.253 88 Q HN 0.679 nan 8.270 nan 0.000 0.448 89 L N 4.429 125.711 121.223 0.098 0.000 2.313 89 L HA 0.283 4.624 4.340 0.002 0.000 0.282 89 L C 0.051 176.844 176.870 -0.128 0.000 1.092 89 L CA 0.340 55.109 54.840 -0.118 0.000 0.831 89 L CB 0.615 42.556 42.059 -0.197 0.000 1.159 89 L HN 0.671 nan 8.230 nan 0.000 0.442 90 K N 2.204 122.498 120.400 -0.176 0.000 2.244 90 K HA 0.288 4.609 4.320 0.002 0.000 0.200 90 K C -0.289 176.205 176.600 -0.178 0.000 1.052 90 K CA 0.349 56.543 56.287 -0.155 0.000 0.980 90 K CB 0.027 32.409 32.500 -0.197 0.000 0.838 90 K HN 0.654 nan 8.250 nan 0.000 0.481 91 D N -0.010 120.266 120.400 -0.208 0.000 2.812 91 D HA 0.115 4.756 4.640 0.002 0.000 0.210 91 D C -1.487 174.692 176.300 -0.201 0.000 1.260 91 D CA -0.241 53.644 54.000 -0.192 0.000 0.817 91 D CB 1.399 42.141 40.800 -0.096 0.000 1.694 91 D HN 0.055 nan 8.370 nan 0.000 0.530 92 T N -0.143 114.256 114.554 -0.259 0.000 2.885 92 T HA 0.811 5.162 4.350 0.002 0.000 0.285 92 T C -0.807 173.741 174.700 -0.254 0.000 1.019 92 T CA -0.564 61.452 62.100 -0.140 0.000 1.010 92 T CB 1.274 70.107 68.868 -0.058 0.000 1.022 92 T HN 0.278 nan 8.240 nan 0.000 0.466 93 Y N -0.499 119.867 120.300 0.110 0.000 2.534 93 Y HA 0.668 5.219 4.550 0.002 0.000 0.345 93 Y C -0.016 175.955 175.900 0.119 0.000 1.031 93 Y CA -1.008 57.156 58.100 0.107 0.000 1.022 93 Y CB 2.437 40.940 38.460 0.071 0.000 1.292 93 Y HN 0.864 nan 8.280 nan 0.000 0.459 94 E N 1.210 121.493 120.200 0.139 0.000 2.314 94 E HA 0.670 5.021 4.350 0.002 0.000 0.272 94 E C -1.272 175.299 176.600 -0.049 0.000 0.884 94 E CA -0.607 55.694 56.400 -0.165 0.000 0.753 94 E CB 2.003 31.420 29.700 -0.473 0.000 1.213 94 E HN 0.776 nan 8.360 nan 0.000 0.432 95 T N -0.142 114.375 114.554 -0.061 0.000 2.693 95 T HA 0.320 4.671 4.350 0.002 0.000 0.278 95 T C 0.773 175.432 174.700 -0.068 0.000 0.994 95 T CA -0.694 61.416 62.100 0.017 0.000 1.033 95 T CB 0.875 69.847 68.868 0.174 0.000 1.342 95 T HN 0.497 nan 8.240 nan 0.000 0.538 96 N N 0.289 118.977 118.700 -0.019 0.000 2.188 96 N HA -0.101 4.640 4.740 0.002 0.000 0.184 96 N C 1.791 177.247 175.510 -0.091 0.000 1.018 96 N CA 1.687 54.710 53.050 -0.046 0.000 0.858 96 N CB -0.002 38.475 38.487 -0.017 0.000 0.989 96 N HN 0.836 nan 8.380 nan 0.000 0.426 97 T N -2.594 111.884 114.554 -0.125 0.000 3.018 97 T HA 0.173 4.524 4.350 0.002 0.000 0.246 97 T C 0.379 174.762 174.700 -0.529 0.000 1.026 97 T CA -0.005 61.881 62.100 -0.356 0.000 1.081 97 T CB 0.018 68.584 68.868 -0.503 0.000 0.970 97 T HN -0.134 nan 8.240 nan 0.000 0.475 98 F N 0.392 120.296 119.950 -0.076 0.000 2.523 98 F HA 0.721 5.249 4.527 0.002 0.000 0.329 98 F C -0.640 175.033 175.800 -0.212 0.000 1.061 98 F CA -2.101 55.790 58.000 -0.182 0.000 0.967 98 F CB 1.476 40.275 39.000 -0.336 0.000 1.218 98 F HN -0.041 nan 8.300 nan 0.000 0.480 99 F N 1.155 121.028 119.950 -0.127 0.000 2.520 99 F HA 0.545 5.073 4.527 0.002 0.000 0.322 99 F C -1.095 174.493 175.800 -0.354 0.000 1.103 99 F CA -0.833 57.102 58.000 -0.108 0.000 0.926 99 F CB 1.466 40.437 39.000 -0.050 0.000 1.154 99 F HN 0.122 nan 8.300 nan 0.000 0.453 100 F N 4.746 124.739 119.950 0.072 0.000 2.403 100 F HA 0.506 5.034 4.527 0.002 0.000 0.355 100 F C -0.674 175.066 175.800 -0.099 0.000 1.119 100 F CA -0.785 57.099 58.000 -0.192 0.000 1.007 100 F CB 1.092 39.748 39.000 -0.573 0.000 1.194 100 F HN 0.082 nan 8.300 nan 0.000 0.443 101 L N 4.874 126.083 121.223 -0.023 0.000 2.295 101 L HA 0.526 4.867 4.340 0.002 0.000 0.281 101 L C -0.622 176.042 176.870 -0.343 0.000 1.018 101 L CA -0.964 53.757 54.840 -0.199 0.000 0.841 101 L CB 1.221 43.122 42.059 -0.263 0.000 1.218 101 L HN 0.240 nan 8.230 nan 0.000 0.424 102 V N 3.848 123.564 119.914 -0.330 0.000 2.408 102 V HA 0.336 4.457 4.120 0.002 0.000 0.267 102 V C -0.049 175.856 176.094 -0.316 0.000 1.047 102 V CA 0.154 62.307 62.300 -0.246 0.000 0.937 102 V CB 0.411 32.100 31.823 -0.224 0.000 0.999 102 V HN 0.386 nan 8.190 nan 0.000 0.472 103 F N 1.299 121.289 119.950 0.066 0.000 2.618 103 F HA 0.496 5.024 4.527 0.002 0.000 0.332 103 F C 0.537 176.470 175.800 0.222 0.000 1.061 103 F CA -1.187 56.874 58.000 0.102 0.000 0.974 103 F CB 0.871 39.920 39.000 0.081 0.000 1.310 103 F HN 0.321 nan 8.300 nan 0.000 0.491 104 D N 1.461 122.115 120.400 0.423 0.000 2.414 104 D HA 0.167 4.808 4.640 0.002 0.000 0.242 104 D C -0.500 175.940 176.300 0.235 0.000 1.129 104 D CA -0.048 54.152 54.000 0.333 0.000 0.885 104 D CB 1.315 42.248 40.800 0.221 0.000 1.198 104 D HN 0.272 nan 8.370 nan 0.000 0.437 105 L N 3.344 124.658 121.223 0.152 0.000 2.319 105 L HA 0.196 4.537 4.340 0.002 0.000 0.280 105 L C -0.593 176.306 176.870 0.047 0.000 1.099 105 L CA -0.014 54.880 54.840 0.090 0.000 0.828 105 L CB 0.514 42.600 42.059 0.045 0.000 1.150 105 L HN 0.181 nan 8.230 nan 0.000 0.442 106 M N 5.570 125.191 119.600 0.035 0.000 2.055 106 M HA 0.282 4.763 4.480 0.002 0.000 0.346 106 M C 0.784 177.086 176.300 0.004 0.000 1.074 106 M CA -0.230 55.077 55.300 0.011 0.000 1.009 106 M CB 1.130 33.730 32.600 -0.001 0.000 1.423 106 M HN 0.600 nan 8.290 nan 0.000 0.410 107 K N 1.523 121.922 120.400 -0.002 0.000 2.147 107 K HA -0.067 4.254 4.320 0.002 0.000 0.205 107 K C 0.774 177.369 176.600 -0.007 0.000 1.049 107 K CA 1.030 57.316 56.287 -0.002 0.000 0.936 107 K CB 0.298 32.794 32.500 -0.007 0.000 0.722 107 K HN 0.529 nan 8.250 nan 0.000 0.446 108 K N 0.694 121.080 120.400 -0.023 0.000 2.417 108 K HA 0.092 4.413 4.320 0.002 0.000 0.196 108 K C 1.009 177.594 176.600 -0.025 0.000 1.023 108 K CA 0.463 56.729 56.287 -0.035 0.000 1.122 108 K CB 0.523 32.977 32.500 -0.077 0.000 0.850 108 K HN 0.253 nan 8.250 nan 0.000 0.521 109 G N 2.639 111.433 108.800 -0.010 0.000 2.547 109 G HA2 -0.335 3.626 3.960 0.002 0.000 0.271 109 G HA3 -0.335 3.626 3.960 0.002 0.000 0.271 109 G C -0.582 174.320 174.900 0.004 0.000 1.209 109 G CA 0.019 45.123 45.100 0.006 0.000 0.959 109 G HN 0.411 nan 8.290 nan 0.000 0.563 110 E N -0.551 119.672 120.200 0.037 0.000 2.239 110 E HA 0.639 4.990 4.350 0.002 0.000 0.261 110 E C 1.171 177.826 176.600 0.092 0.000 1.016 110 E CA -0.841 55.588 56.400 0.049 0.000 0.882 110 E CB 1.435 31.176 29.700 0.068 0.000 1.190 110 E HN 0.433 nan 8.360 nan 0.000 0.415 111 L N 0.458 121.738 121.223 0.095 0.000 2.291 111 L HA -0.008 4.333 4.340 0.002 0.000 0.214 111 L C 1.593 178.567 176.870 0.175 0.000 1.120 111 L CA 1.342 56.267 54.840 0.141 0.000 0.799 111 L CB -0.361 41.754 42.059 0.094 0.000 0.925 111 L HN 0.671 nan 8.230 nan 0.000 0.446 112 F N 0.160 120.123 119.950 0.021 0.000 2.146 112 F HA -0.207 4.321 4.527 0.002 0.000 0.298 112 F C 2.137 177.954 175.800 0.029 0.000 1.096 112 F CA 1.803 59.808 58.000 0.009 0.000 1.275 112 F CB -0.164 38.824 39.000 -0.020 0.000 1.008 112 F HN 0.181 nan 8.300 nan 0.000 0.480 113 D N -0.919 119.557 120.400 0.126 0.000 2.117 113 D HA -0.208 4.433 4.640 0.002 0.000 0.198 113 D C 2.018 178.335 176.300 0.027 0.000 0.982 113 D CA 1.202 55.225 54.000 0.039 0.000 0.828 113 D CB -0.773 40.092 40.800 0.108 0.000 0.967 113 D HN 0.325 nan 8.370 nan 0.000 0.464 114 Y N 1.594 121.860 120.300 -0.058 0.000 2.128 114 Y HA -0.195 4.356 4.550 0.002 0.000 0.284 114 Y C 2.189 178.033 175.900 -0.094 0.000 1.154 114 Y CA 0.867 58.932 58.100 -0.058 0.000 1.149 114 Y CB -0.686 37.756 38.460 -0.030 0.000 0.976 114 Y HN -0.080 nan 8.280 nan 0.000 0.505 115 L N -0.485 120.657 121.223 -0.135 0.000 2.042 115 L HA -0.187 4.154 4.340 0.002 0.000 0.210 115 L C 2.414 179.117 176.870 -0.278 0.000 1.076 115 L CA 2.621 57.314 54.840 -0.246 0.000 0.749 115 L CB -1.495 40.453 42.059 -0.185 0.000 0.893 115 L HN 0.284 nan 8.230 nan 0.000 0.432 116 T N -1.064 113.296 114.554 -0.322 0.000 2.759 116 T HA -0.206 4.145 4.350 0.002 0.000 0.269 116 T C 1.804 176.397 174.700 -0.179 0.000 1.042 116 T CA 1.800 63.728 62.100 -0.287 0.000 1.140 116 T CB -0.058 68.602 68.868 -0.347 0.000 0.864 116 T HN 0.484 nan 8.240 nan 0.000 0.455 117 E N -0.229 119.880 120.200 -0.151 0.000 2.112 117 E HA 0.042 4.393 4.350 0.002 0.000 0.190 117 E C 2.092 178.606 176.600 -0.144 0.000 0.979 117 E CA 0.686 57.020 56.400 -0.109 0.000 0.814 117 E CB 0.218 29.888 29.700 -0.050 0.000 0.762 117 E HN 0.281 nan 8.360 nan 0.000 0.460 118 K N -0.080 120.182 120.400 -0.231 0.000 2.367 118 K HA 0.057 4.378 4.320 0.002 0.000 0.194 118 K C 0.984 177.472 176.600 -0.187 0.000 1.027 118 K CA 0.377 56.523 56.287 -0.235 0.000 1.075 118 K CB 1.207 33.479 32.500 -0.380 0.000 0.845 118 K HN -0.034 nan 8.250 nan 0.000 0.529 119 V N -0.299 119.510 119.914 -0.175 0.000 0.558 119 V HA -0.375 3.746 4.120 0.002 0.000 0.092 119 V C 0.679 176.687 176.094 -0.143 0.000 2.022 119 V CA 2.381 64.597 62.300 -0.140 0.000 3.478 119 V CB -1.893 29.868 31.823 -0.102 0.000 0.770 119 V HN 0.661 nan 8.190 nan 0.000 0.801 120 T N -0.756 113.713 114.554 -0.141 0.000 2.906 120 T HA 0.779 5.130 4.350 0.002 0.000 0.295 120 T C -0.967 173.651 174.700 -0.137 0.000 1.075 120 T CA -0.730 61.291 62.100 -0.132 0.000 1.005 120 T CB 2.507 71.311 68.868 -0.108 0.000 1.136 120 T HN 0.501 nan 8.240 nan 0.000 0.498 121 L N 1.808 122.958 121.223 -0.121 0.000 2.313 121 L HA 0.681 5.022 4.340 0.002 0.000 0.268 121 L C 0.857 177.704 176.870 -0.038 0.000 1.010 121 L CA -1.255 53.527 54.840 -0.097 0.000 0.814 121 L CB 2.213 44.221 42.059 -0.086 0.000 1.304 121 L HN 1.018 nan 8.230 nan 0.000 0.441 122 S N -1.120 114.579 115.700 -0.001 0.000 2.645 122 S HA 0.111 4.582 4.470 0.002 0.000 0.266 122 S C 0.770 175.396 174.600 0.042 0.000 1.258 122 S CA -0.396 57.840 58.200 0.060 0.000 0.990 122 S CB 1.476 64.705 63.200 0.048 0.000 0.967 122 S HN 0.769 nan 8.310 nan 0.000 0.556 123 E N 0.918 121.175 120.200 0.094 0.000 2.077 123 E HA -0.182 4.169 4.350 0.002 0.000 0.193 123 E C 1.746 178.414 176.600 0.113 0.000 0.989 123 E CA 1.314 57.758 56.400 0.073 0.000 0.800 123 E CB -0.165 29.626 29.700 0.151 0.000 0.746 123 E HN 0.714 nan 8.360 nan 0.000 0.452 124 K N 0.323 120.767 120.400 0.073 0.000 2.057 124 K HA -0.122 4.199 4.320 0.002 0.000 0.206 124 K C 2.164 178.799 176.600 0.058 0.000 1.050 124 K CA 1.425 57.737 56.287 0.042 0.000 0.935 124 K CB -0.001 32.515 32.500 0.026 0.000 0.715 124 K HN 0.132 nan 8.250 nan 0.000 0.439 125 E N -0.334 119.904 120.200 0.063 0.000 2.208 125 E HA -0.105 4.246 4.350 0.002 0.000 0.193 125 E C 1.389 178.048 176.600 0.100 0.000 0.988 125 E CA 1.045 57.491 56.400 0.078 0.000 0.828 125 E CB 0.262 30.005 29.700 0.071 0.000 0.763 125 E HN 0.262 nan 8.360 nan 0.000 0.478 126 T N 0.190 114.803 114.554 0.097 0.000 2.904 126 T HA -0.095 4.256 4.350 0.002 0.000 0.267 126 T C 1.792 176.645 174.700 0.255 0.000 1.059 126 T CA 0.802 62.978 62.100 0.128 0.000 1.137 126 T CB -0.075 68.819 68.868 0.044 0.000 0.879 126 T HN 0.107 nan 8.240 nan 0.000 0.467 127 R N 1.091 121.753 120.500 0.269 0.000 2.092 127 R HA -0.018 4.323 4.340 0.002 0.000 0.231 127 R C 2.487 178.956 176.300 0.281 0.000 1.119 127 R CA 1.044 57.299 56.100 0.259 0.000 0.970 127 R CB -0.046 30.143 30.300 -0.186 0.000 0.864 127 R HN 0.118 nan 8.270 nan 0.000 0.440 128 K N 0.827 121.326 120.400 0.164 0.000 1.991 128 K HA -0.165 4.156 4.320 0.002 0.000 0.212 128 K C 2.001 178.681 176.600 0.134 0.000 1.049 128 K CA 1.832 58.194 56.287 0.125 0.000 0.932 128 K CB -0.247 32.306 32.500 0.087 0.000 0.717 128 K HN 0.227 nan 8.250 nan 0.000 0.441 129 I N 0.990 121.644 120.570 0.140 0.000 2.252 129 I HA -0.285 3.886 4.170 0.002 0.000 0.245 129 I C 2.417 178.612 176.117 0.130 0.000 1.102 129 I CA 0.847 62.215 61.300 0.114 0.000 1.385 129 I CB -0.158 37.908 38.000 0.109 0.000 1.064 129 I HN 0.183 nan 8.210 nan 0.000 0.414 130 M N -0.201 119.539 119.600 0.233 0.000 2.200 130 M HA -0.126 4.355 4.480 0.002 0.000 0.265 130 M C 2.323 178.730 176.300 0.178 0.000 1.066 130 M CA 1.412 56.889 55.300 0.295 0.000 1.127 130 M CB -1.315 31.598 32.600 0.522 0.000 1.379 130 M HN 0.191 nan 8.290 nan 0.000 0.420 131 R N 0.157 120.734 120.500 0.129 0.000 2.096 131 R HA -0.081 4.261 4.340 0.002 0.000 0.235 131 R C 2.106 178.332 176.300 -0.123 0.000 1.127 131 R CA 1.550 57.501 56.100 -0.248 0.000 0.968 131 R CB -0.052 30.172 30.300 -0.127 0.000 0.861 131 R HN 0.335 nan 8.270 nan 0.000 0.440 132 A N 0.837 123.647 122.820 -0.017 0.000 1.872 132 A HA -0.136 4.185 4.320 0.002 0.000 0.214 132 A C 1.988 179.559 177.584 -0.022 0.000 1.187 132 A CA 0.910 52.944 52.037 -0.004 0.000 0.614 132 A CB -0.524 18.490 19.000 0.022 0.000 0.826 132 A HN 0.345 nan 8.150 nan 0.000 0.442 133 L N -0.284 120.925 121.223 -0.024 0.000 2.083 133 L HA -0.084 4.257 4.340 0.002 0.000 0.209 133 L C 2.209 179.027 176.870 -0.087 0.000 1.083 133 L CA 1.625 56.429 54.840 -0.060 0.000 0.752 133 L CB -0.442 41.588 42.059 -0.048 0.000 0.899 133 L HN 0.380 nan 8.230 nan 0.000 0.433 134 L N -0.852 120.328 121.223 -0.073 0.000 2.093 134 L HA -0.176 4.165 4.340 0.002 0.000 0.208 134 L C 2.486 179.302 176.870 -0.091 0.000 1.085 134 L CA 1.249 56.042 54.840 -0.079 0.000 0.755 134 L CB -0.508 41.514 42.059 -0.061 0.000 0.904 134 L HN 0.298 nan 8.230 nan 0.000 0.435 135 E N -0.442 119.709 120.200 -0.082 0.000 2.097 135 E HA -0.230 4.121 4.350 0.002 0.000 0.196 135 E C 2.243 178.821 176.600 -0.037 0.000 1.000 135 E CA 1.594 57.975 56.400 -0.033 0.000 0.804 135 E CB -0.084 29.622 29.700 0.011 0.000 0.740 135 E HN 0.247 nan 8.360 nan 0.000 0.454 136 V N 1.038 120.890 119.914 -0.103 0.000 2.358 136 V HA -0.249 3.872 4.120 0.002 0.000 0.246 136 V C 2.161 178.141 176.094 -0.190 0.000 1.047 136 V CA 1.543 63.702 62.300 -0.235 0.000 1.035 136 V CB -0.360 31.316 31.823 -0.245 0.000 0.658 136 V HN 0.267 nan 8.190 nan 0.000 0.452 137 I N -0.633 119.818 120.570 -0.198 0.000 2.226 137 I HA -0.281 3.890 4.170 0.002 0.000 0.245 137 I C 2.682 178.594 176.117 -0.341 0.000 1.100 137 I CA 1.522 62.632 61.300 -0.317 0.000 1.374 137 I CB -0.612 37.178 38.000 -0.350 0.000 1.057 137 I HN 0.410 nan 8.210 nan 0.000 0.413 138 C N 1.009 120.205 119.300 -0.174 0.000 2.413 138 C HA -0.190 4.271 4.460 0.002 0.000 0.276 138 C C 3.234 178.220 174.990 -0.006 0.000 1.236 138 C CA 1.142 60.121 59.018 -0.065 0.000 1.735 138 C CB -1.064 26.665 27.740 -0.019 0.000 2.031 138 C HN 0.581 nan 8.230 nan 0.000 0.474 139 A N 0.468 123.285 122.820 -0.005 0.000 1.865 139 A HA -0.117 4.204 4.320 0.002 0.000 0.217 139 A C 2.167 179.785 177.584 0.057 0.000 1.191 139 A CA 2.069 54.131 52.037 0.042 0.000 0.623 139 A CB -0.865 18.166 19.000 0.052 0.000 0.826 139 A HN 0.671 nan 8.150 nan 0.000 0.444 140 L N -1.381 119.864 121.223 0.037 0.000 2.012 140 L HA -0.256 4.085 4.340 0.002 0.000 0.210 140 L C 2.507 179.506 176.870 0.215 0.000 1.073 140 L CA 1.860 56.774 54.840 0.123 0.000 0.748 140 L CB -0.954 41.193 42.059 0.147 0.000 0.891 140 L HN 0.553 nan 8.230 nan 0.000 0.431 141 H N -0.479 118.627 119.070 0.060 0.000 2.521 141 H HA -0.088 4.469 4.556 0.002 0.000 0.286 141 H C 2.045 177.403 175.328 0.051 0.000 1.034 141 H CA 0.379 56.462 56.048 0.058 0.000 1.278 141 H CB 0.246 30.042 29.762 0.058 0.000 1.386 141 H HN 0.310 nan 8.280 nan 0.000 0.567 142 K N 0.596 121.093 120.400 0.162 0.000 2.217 142 K HA -0.014 4.307 4.320 0.002 0.000 0.202 142 K C 1.519 178.169 176.600 0.084 0.000 1.051 142 K CA 0.498 56.846 56.287 0.103 0.000 0.952 142 K CB 0.274 32.823 32.500 0.082 0.000 0.736 142 K HN 0.247 nan 8.250 nan 0.000 0.453 143 L N 0.466 121.744 121.223 0.092 0.000 2.591 143 L HA 0.055 4.396 4.340 0.002 0.000 0.228 143 L C -0.099 176.812 176.870 0.068 0.000 1.133 143 L CA -0.058 54.826 54.840 0.073 0.000 0.880 143 L CB -0.136 41.968 42.059 0.074 0.000 1.033 143 L HN 0.245 nan 8.230 nan 0.000 0.450 144 N N 0.064 118.810 118.700 0.076 0.000 2.818 144 N HA -0.172 4.569 4.740 0.002 0.000 0.250 144 N C -0.479 175.068 175.510 0.061 0.000 1.108 144 N CA 0.661 53.740 53.050 0.049 0.000 0.745 144 N CB -1.302 37.202 38.487 0.027 0.000 1.104 144 N HN 0.216 nan 8.380 nan 0.000 0.557 145 I N 0.432 121.072 120.570 0.117 0.000 2.336 145 I HA 0.301 4.472 4.170 0.002 0.000 0.292 145 I C 0.329 176.568 176.117 0.203 0.000 0.991 145 I CA -0.940 60.447 61.300 0.145 0.000 1.227 145 I CB 1.411 39.513 38.000 0.169 0.000 1.366 145 I HN -0.207 nan 8.210 nan 0.000 0.466 146 V N 5.182 125.190 119.914 0.157 0.000 2.427 146 V HA 0.164 4.285 4.120 0.002 0.000 0.286 146 V C 0.997 177.210 176.094 0.198 0.000 1.034 146 V CA -0.558 61.853 62.300 0.184 0.000 0.893 146 V CB 1.191 33.088 31.823 0.123 0.000 0.982 146 V HN 0.764 nan 8.190 nan 0.000 0.452 147 H N 4.529 123.659 119.070 0.101 0.000 2.317 147 H HA 0.010 4.567 4.556 0.002 0.000 0.304 147 H C 1.750 177.084 175.328 0.009 0.000 1.067 147 H CA 1.749 57.779 56.048 -0.030 0.000 1.352 147 H CB 0.344 29.990 29.762 -0.193 0.000 1.398 147 H HN 0.733 nan 8.280 nan 0.000 0.510 148 R N 0.076 120.700 120.500 0.206 0.000 3.908 148 R HA -0.164 4.177 4.340 0.002 0.000 0.381 148 R C -1.044 175.388 176.300 0.221 0.000 1.135 148 R CA 1.016 57.222 56.100 0.176 0.000 0.990 148 R CB -1.267 29.128 30.300 0.159 0.000 1.557 148 R HN 0.449 nan 8.270 nan 0.000 0.535 149 D N -0.339 120.225 120.400 0.272 0.000 3.484 149 D HA 0.162 4.803 4.640 0.002 0.000 0.315 149 D C -0.684 175.649 176.300 0.055 0.000 1.516 149 D CA -0.253 53.842 54.000 0.158 0.000 0.755 149 D CB 0.246 41.069 40.800 0.039 0.000 1.306 149 D HN 0.211 nan 8.370 nan 0.000 0.615 150 L N 1.898 123.098 121.223 -0.037 0.000 2.410 150 L HA 0.312 4.653 4.340 0.002 0.000 0.273 150 L C 0.459 177.113 176.870 -0.360 0.000 1.144 150 L CA 0.573 55.250 54.840 -0.273 0.000 0.863 150 L CB 0.386 42.296 42.059 -0.248 0.000 1.140 150 L HN 0.153 nan 8.230 nan 0.000 0.463 151 K N 2.196 122.338 120.400 -0.431 0.000 2.703 151 K HA 0.306 4.627 4.320 0.002 0.000 0.285 151 K C -2.853 173.540 176.600 -0.346 0.000 1.014 151 K CA -1.285 54.620 56.287 -0.638 0.000 0.858 151 K CB 1.027 32.958 32.500 -0.949 0.000 1.467 151 K HN -0.091 nan 8.250 nan 0.000 0.383 152 P HA -0.167 nan 4.420 nan 0.000 0.218 152 P C 0.226 177.517 177.300 -0.016 0.000 1.148 152 P CA 1.390 64.475 63.100 -0.024 0.000 0.822 152 P CB 0.123 31.920 31.700 0.163 0.000 0.784 153 E N -1.161 118.966 120.200 -0.122 0.000 2.338 153 E HA -0.083 4.268 4.350 0.002 0.000 0.197 153 E C 1.002 177.515 176.600 -0.145 0.000 1.007 153 E CA 0.685 56.995 56.400 -0.151 0.000 0.849 153 E CB -0.583 28.930 29.700 -0.311 0.000 0.774 153 E HN 0.242 nan 8.360 nan 0.000 0.506 154 N N -0.116 118.482 118.700 -0.171 0.000 2.214 154 N HA 0.178 4.919 4.740 0.002 0.000 0.214 154 N C -0.687 174.731 175.510 -0.154 0.000 1.132 154 N CA 0.109 53.059 53.050 -0.165 0.000 0.856 154 N CB 0.754 39.134 38.487 -0.178 0.000 1.020 154 N HN 0.107 nan 8.380 nan 0.000 0.509 155 I N 1.631 122.128 120.570 -0.122 0.000 2.359 155 I HA 0.274 4.445 4.170 0.002 0.000 0.284 155 I C -0.336 175.749 176.117 -0.054 0.000 1.018 155 I CA -0.486 60.757 61.300 -0.095 0.000 1.173 155 I CB 1.034 38.982 38.000 -0.086 0.000 1.326 155 I HN -0.284 nan 8.210 nan 0.000 0.462 156 L N 6.459 127.651 121.223 -0.051 0.000 2.399 156 L HA 0.596 4.937 4.340 0.002 0.000 0.265 156 L C -0.441 176.406 176.870 -0.039 0.000 1.089 156 L CA -0.757 54.060 54.840 -0.039 0.000 0.802 156 L CB 1.022 43.055 42.059 -0.042 0.000 1.180 156 L HN 0.394 nan 8.230 nan 0.000 0.454 157 L N 0.636 121.829 121.223 -0.051 0.000 2.346 157 L HA 0.451 4.792 4.340 0.002 0.000 0.276 157 L C -0.596 176.238 176.870 -0.061 0.000 1.006 157 L CA -0.933 53.862 54.840 -0.075 0.000 0.817 157 L CB 1.703 43.673 42.059 -0.148 0.000 1.272 157 L HN 0.615 nan 8.230 nan 0.000 0.421 158 D N -0.329 120.041 120.400 -0.049 0.000 2.507 158 D HA 0.088 4.729 4.640 0.002 0.000 0.280 158 D C 0.358 176.630 176.300 -0.047 0.000 1.219 158 D CA -0.480 53.499 54.000 -0.034 0.000 1.085 158 D CB 0.550 41.343 40.800 -0.013 0.000 1.134 158 D HN 0.416 nan 8.370 nan 0.000 0.583 159 D N -0.995 119.385 120.400 -0.033 0.000 2.219 159 D HA -0.109 4.532 4.640 0.002 0.000 0.205 159 D C 0.467 176.744 176.300 -0.038 0.000 0.970 159 D CA 1.051 55.030 54.000 -0.034 0.000 0.851 159 D CB -0.193 40.595 40.800 -0.021 0.000 0.943 159 D HN 0.411 nan 8.370 nan 0.000 0.488 160 D N -0.457 119.923 120.400 -0.033 0.000 2.339 160 D HA 0.063 4.704 4.640 0.002 0.000 0.217 160 D C 0.662 176.936 176.300 -0.044 0.000 1.050 160 D CA -0.011 53.971 54.000 -0.030 0.000 0.856 160 D CB 0.194 40.984 40.800 -0.017 0.000 0.922 160 D HN -0.131 nan 8.370 nan 0.000 0.518 161 M N -0.119 119.438 119.600 -0.071 0.000 2.818 161 M HA -0.207 4.274 4.480 0.002 0.000 0.204 161 M C -0.917 175.339 176.300 -0.073 0.000 0.552 161 M CA 0.471 55.705 55.300 -0.111 0.000 0.687 161 M CB -2.215 30.304 32.600 -0.135 0.000 2.512 161 M HN 0.114 nan 8.290 nan 0.000 0.563 162 N N 1.605 120.279 118.700 -0.043 0.000 2.518 162 N HA 0.590 5.331 4.740 0.002 0.000 0.283 162 N C 0.354 175.852 175.510 -0.018 0.000 1.119 162 N CA -0.425 52.614 53.050 -0.018 0.000 0.983 162 N CB 1.465 39.951 38.487 -0.002 0.000 1.139 162 N HN 0.588 nan 8.380 nan 0.000 0.465 163 I N -1.099 119.468 120.570 -0.006 0.000 2.634 163 I HA 0.243 4.414 4.170 0.002 0.000 0.284 163 I C -0.127 175.994 176.117 0.007 0.000 1.124 163 I CA 0.096 61.390 61.300 -0.009 0.000 1.417 163 I CB 0.594 38.589 38.000 -0.009 0.000 1.396 163 I HN -0.001 nan 8.210 nan 0.000 0.571 164 K N 6.737 127.136 120.400 -0.001 0.000 2.604 164 K HA 0.371 4.692 4.320 0.002 0.000 0.247 164 K C -1.164 175.439 176.600 0.004 0.000 0.956 164 K CA -0.866 55.433 56.287 0.020 0.000 0.896 164 K CB 1.866 34.381 32.500 0.025 0.000 1.131 164 K HN 0.622 nan 8.250 nan 0.000 0.440 165 L N 2.132 123.363 121.223 0.013 0.000 2.453 165 L HA 0.214 4.555 4.340 0.002 0.000 0.272 165 L C 0.438 177.370 176.870 0.104 0.000 1.182 165 L CA 1.161 55.993 54.840 -0.013 0.000 0.858 165 L CB 0.909 42.934 42.059 -0.056 0.000 1.120 165 L HN 0.658 nan 8.230 nan 0.000 0.474 166 T N 2.098 116.666 114.554 0.023 0.000 2.591 166 T HA 0.320 4.671 4.350 0.002 0.000 0.274 166 T C -1.236 173.481 174.700 0.028 0.000 0.945 166 T CA -0.164 61.982 62.100 0.076 0.000 1.087 166 T CB 0.778 69.574 68.868 -0.120 0.000 1.416 166 T HN 0.750 nan 8.240 nan 0.000 0.514 167 D N 0.336 120.728 120.400 -0.014 0.000 3.400 167 D HA -0.162 4.479 4.640 0.002 0.000 0.226 167 D C -0.740 175.444 176.300 -0.194 0.000 1.152 167 D CA 0.526 54.474 54.000 -0.087 0.000 1.008 167 D CB -1.188 39.513 40.800 -0.165 0.000 0.866 167 D HN 0.394 nan 8.370 nan 0.000 0.402 168 F N 0.654 120.499 119.950 -0.176 0.000 2.916 168 F HA 0.392 4.920 4.527 0.002 0.000 0.294 168 F C 2.095 177.779 175.800 -0.194 0.000 1.189 168 F CA 0.050 57.889 58.000 -0.268 0.000 1.369 168 F CB 0.626 39.552 39.000 -0.124 0.000 0.961 168 F HN 0.338 nan 8.300 nan 0.000 0.508 169 G N -0.342 108.391 108.800 -0.112 0.000 2.422 169 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 169 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 169 G C 1.087 176.019 174.900 0.054 0.000 1.140 169 G CA 0.665 45.701 45.100 -0.106 0.000 0.775 169 G HN 0.254 nan 8.290 nan 0.000 0.545 170 F N 1.255 121.139 119.950 -0.110 0.000 2.668 170 F HA 0.452 4.980 4.527 0.002 0.000 0.301 170 F C 1.050 176.807 175.800 -0.072 0.000 1.106 170 F CA -1.520 56.434 58.000 -0.078 0.000 1.289 170 F CB -0.137 38.820 39.000 -0.072 0.000 1.006 170 F HN -0.134 nan 8.300 nan 0.000 0.535 171 S N -0.169 115.582 115.700 0.085 0.000 2.617 171 S HA 0.474 4.945 4.470 0.002 0.000 0.269 171 S C -0.203 174.450 174.600 0.089 0.000 1.292 171 S CA -0.093 58.150 58.200 0.072 0.000 1.010 171 S CB 1.222 64.503 63.200 0.135 0.000 0.944 171 S HN 0.195 nan 8.310 nan 0.000 0.536 172 C N 1.761 121.114 119.300 0.089 0.000 2.782 172 C HA 0.421 4.883 4.460 0.002 0.000 0.328 172 C C -0.331 174.696 174.990 0.062 0.000 1.145 172 C CA -0.784 58.269 59.018 0.059 0.000 1.358 172 C CB 1.547 29.308 27.740 0.034 0.000 1.841 172 C HN 0.893 nan 8.230 nan 0.000 0.477 173 Q N 3.013 122.839 119.800 0.044 0.000 2.360 173 Q HA 0.588 4.929 4.340 0.002 0.000 0.254 173 Q C -1.071 174.939 176.000 0.016 0.000 0.975 173 Q CA -0.233 55.592 55.803 0.038 0.000 0.912 173 Q CB 0.574 29.332 28.738 0.033 0.000 1.212 173 Q HN 0.685 nan 8.270 nan 0.000 0.452 174 L N 3.205 124.434 121.223 0.009 0.000 2.397 174 L HA 0.259 4.600 4.340 0.002 0.000 0.271 174 L C 0.224 177.089 176.870 -0.007 0.000 1.148 174 L CA -0.555 54.279 54.840 -0.009 0.000 0.825 174 L CB 0.600 42.646 42.059 -0.021 0.000 1.117 174 L HN 0.595 nan 8.230 nan 0.000 0.456 175 D N 2.242 122.633 120.400 -0.015 0.000 2.354 175 D HA 0.235 4.876 4.640 0.002 0.000 0.247 175 D C -2.222 174.071 176.300 -0.013 0.000 1.138 175 D CA -1.295 52.698 54.000 -0.012 0.000 0.958 175 D CB 0.519 41.310 40.800 -0.015 0.000 1.144 175 D HN 0.235 nan 8.370 nan 0.000 0.458 176 P HA 0.113 nan 4.420 nan 0.000 0.261 176 P C 0.816 178.108 177.300 -0.013 0.000 1.183 176 P CA 0.520 63.615 63.100 -0.007 0.000 0.761 176 P CB 0.416 32.113 31.700 -0.004 0.000 0.785 177 G N 1.936 110.727 108.800 -0.015 0.000 2.267 177 G HA2 -0.295 3.666 3.960 0.002 0.000 0.257 177 G HA3 -0.295 3.666 3.960 0.002 0.000 0.257 177 G C 0.296 175.178 174.900 -0.030 0.000 0.998 177 G CA 0.104 45.192 45.100 -0.019 0.000 0.620 177 G HN 0.649 nan 8.290 nan 0.000 0.529 178 E N 1.083 121.262 120.200 -0.036 0.000 2.398 178 E HA 0.477 4.828 4.350 0.002 0.000 0.263 178 E C 0.035 176.591 176.600 -0.074 0.000 1.046 178 E CA 0.119 56.487 56.400 -0.053 0.000 0.908 178 E CB 0.257 29.927 29.700 -0.050 0.000 0.963 178 E HN 0.391 nan 8.360 nan 0.000 0.431 179 K N 3.548 123.885 120.400 -0.106 0.000 2.422 179 K HA 0.393 4.714 4.320 0.002 0.000 0.251 179 K C -0.871 175.570 176.600 -0.266 0.000 0.933 179 K CA -0.751 55.438 56.287 -0.163 0.000 0.798 179 K CB 1.567 33.988 32.500 -0.132 0.000 1.238 179 K HN 0.432 nan 8.250 nan 0.000 0.428 180 L N 2.050 122.985 121.223 -0.481 0.000 2.357 180 L HA 0.459 4.800 4.340 0.002 0.000 0.273 180 L C 1.140 177.497 176.870 -0.854 0.000 1.080 180 L CA -0.358 54.082 54.840 -0.666 0.000 0.803 180 L CB 1.000 42.602 42.059 -0.761 0.000 1.174 180 L HN 0.597 nan 8.230 nan 0.000 0.443 181 R N -0.170 120.055 120.500 -0.458 0.000 2.521 181 R HA 0.132 4.474 4.340 0.002 0.000 0.289 181 R C -0.370 175.908 176.300 -0.037 0.000 0.936 181 R CA -0.190 55.782 56.100 -0.214 0.000 1.089 181 R CB 0.798 31.022 30.300 -0.127 0.000 1.348 181 R HN 0.686 nan 8.270 nan 0.000 0.536 182 E N 0.805 120.990 120.200 -0.024 0.000 2.373 182 E HA 0.184 4.535 4.350 0.002 0.000 0.263 182 E C -0.667 175.984 176.600 0.084 0.000 1.073 182 E CA -0.365 56.041 56.400 0.011 0.000 0.894 182 E CB 1.592 31.257 29.700 -0.059 0.000 1.008 182 E HN -0.200 nan 8.360 nan 0.000 0.420 183 V N 2.521 122.423 119.914 -0.020 0.000 2.318 183 V HA 0.290 4.411 4.120 0.002 0.000 0.271 183 V C -0.172 175.839 176.094 -0.138 0.000 1.030 183 V CA -0.587 61.672 62.300 -0.068 0.000 0.844 183 V CB -0.359 31.425 31.823 -0.066 0.000 1.015 183 V HN 0.910 nan 8.190 nan 0.000 0.460 184 C N 2.112 121.294 119.300 -0.196 0.000 3.239 184 C HA 1.083 5.544 4.460 0.002 0.000 0.317 184 C C 0.337 175.226 174.990 -0.169 0.000 1.310 184 C CA -0.132 58.691 59.018 -0.324 0.000 1.371 184 C CB 1.172 28.423 27.740 -0.815 0.000 1.714 184 C HN 1.450 nan 8.230 nan 0.000 0.473 185 G N 0.862 109.711 108.800 0.083 0.000 2.291 185 G HA2 0.475 4.436 3.960 0.002 0.000 0.249 185 G HA3 0.475 4.436 3.960 0.002 0.000 0.249 185 G C -1.086 173.954 174.900 0.233 0.000 1.340 185 G CA 0.033 45.292 45.100 0.265 0.000 1.017 185 G HN 1.217 nan 8.290 nan 0.000 0.470 186 T N 2.416 117.066 114.554 0.160 0.000 2.792 186 T HA 0.583 4.934 4.350 0.002 0.000 0.280 186 T C -1.624 173.179 174.700 0.171 0.000 0.990 186 T CA -0.824 61.360 62.100 0.140 0.000 0.960 186 T CB 2.372 71.293 68.868 0.088 0.000 0.939 186 T HN 0.247 nan 8.240 nan 0.000 0.439 187 P HA -0.192 nan 4.420 nan 0.000 0.215 187 P C 1.731 179.094 177.300 0.104 0.000 1.163 187 P CA 1.227 64.389 63.100 0.103 0.000 0.894 187 P CB 0.075 31.836 31.700 0.101 0.000 0.791 188 S N -2.866 112.894 115.700 0.100 0.000 2.607 188 S HA -0.084 4.387 4.470 0.002 0.000 0.224 188 S C 1.234 175.721 174.600 -0.189 0.000 0.969 188 S CA 0.444 58.625 58.200 -0.031 0.000 0.927 188 S CB -1.118 61.998 63.200 -0.140 0.000 0.772 188 S HN 0.147 nan 8.310 nan 0.000 0.533 189 Y N 0.725 121.072 120.300 0.079 0.000 2.481 189 Y HA 0.487 5.038 4.550 0.002 0.000 0.247 189 Y C 0.649 176.642 175.900 0.155 0.000 1.151 189 Y CA -0.830 57.337 58.100 0.112 0.000 1.238 189 Y CB 0.219 38.708 38.460 0.047 0.000 1.179 189 Y HN 0.161 nan 8.280 nan 0.000 0.524 190 L N 1.471 122.796 121.223 0.171 0.000 2.513 190 L HA 0.141 4.482 4.340 0.002 0.000 0.272 190 L C 0.816 177.559 176.870 -0.212 0.000 1.187 190 L CA -0.400 54.436 54.840 -0.007 0.000 0.895 190 L CB 0.293 42.306 42.059 -0.078 0.000 1.147 190 L HN 0.169 nan 8.230 nan 0.000 0.483 191 A N 6.656 129.235 122.820 -0.402 0.000 2.386 191 A HA 0.318 4.639 4.320 0.002 0.000 0.246 191 A C -1.534 175.539 177.584 -0.851 0.000 1.089 191 A CA -1.045 50.414 52.037 -0.963 0.000 0.790 191 A CB -0.093 18.544 19.000 -0.604 0.000 1.042 191 A HN 0.631 nan 8.150 nan 0.000 0.497 192 P HA -0.039 nan 4.420 nan 0.000 0.225 192 P C 0.496 177.515 177.300 -0.469 0.000 1.156 192 P CA 1.121 63.814 63.100 -0.678 0.000 0.787 192 P CB 0.137 31.416 31.700 -0.701 0.000 0.802 193 E N -0.483 119.448 120.200 -0.449 0.000 2.208 193 E HA -0.036 4.315 4.350 0.002 0.000 0.193 193 E C 1.897 178.286 176.600 -0.351 0.000 0.988 193 E CA 0.710 56.904 56.400 -0.344 0.000 0.828 193 E CB -0.796 28.769 29.700 -0.224 0.000 0.763 193 E HN 0.291 nan 8.360 nan 0.000 0.478 194 I N 0.285 120.576 120.570 -0.466 0.000 2.406 194 I HA -0.129 4.042 4.170 0.002 0.000 0.249 194 I C 1.963 177.918 176.117 -0.269 0.000 1.122 194 I CA 0.747 61.773 61.300 -0.456 0.000 1.431 194 I CB -0.117 37.505 38.000 -0.629 0.000 1.087 194 I HN 0.061 nan 8.210 nan 0.000 0.424 195 I N 0.413 120.817 120.570 -0.277 0.000 2.394 195 I HA -0.209 3.962 4.170 0.002 0.000 0.251 195 I C 2.542 178.552 176.117 -0.178 0.000 1.136 195 I CA 1.026 62.206 61.300 -0.200 0.000 1.425 195 I CB -0.326 37.553 38.000 -0.202 0.000 1.079 195 I HN 0.201 nan 8.210 nan 0.000 0.425 196 E N 0.305 120.359 120.200 -0.244 0.000 2.106 196 E HA -0.201 4.150 4.350 0.002 0.000 0.192 196 E C 2.360 178.802 176.600 -0.264 0.000 0.984 196 E CA 1.003 57.242 56.400 -0.268 0.000 0.806 196 E CB -0.351 29.078 29.700 -0.452 0.000 0.750 196 E HN 0.478 nan 8.360 nan 0.000 0.458 197 C N 0.285 119.430 119.300 -0.258 0.000 2.413 197 C HA -0.107 4.354 4.460 0.002 0.000 0.277 197 C C 3.011 177.993 174.990 -0.013 0.000 1.265 197 C CA 1.522 60.481 59.018 -0.099 0.000 1.752 197 C CB -0.872 26.869 27.740 0.003 0.000 1.998 197 C HN 0.393 nan 8.230 nan 0.000 0.489 198 S N -0.070 115.607 115.700 -0.038 0.000 2.489 198 S HA 0.032 4.503 4.470 0.002 0.000 0.228 198 S C 1.598 176.196 174.600 -0.004 0.000 0.995 198 S CA 0.981 59.169 58.200 -0.021 0.000 0.934 198 S CB -0.167 63.008 63.200 -0.041 0.000 0.771 198 S HN 0.687 nan 8.310 nan 0.000 0.522 199 M N 0.008 119.614 119.600 0.010 0.000 2.414 199 M HA 0.381 4.862 4.480 0.002 0.000 0.251 199 M C 0.048 176.380 176.300 0.054 0.000 1.116 199 M CA -0.011 55.302 55.300 0.023 0.000 1.056 199 M CB -0.240 32.368 32.600 0.014 0.000 1.388 199 M HN 0.134 nan 8.290 nan 0.000 0.487 200 N N 1.220 119.986 118.700 0.111 0.000 2.533 200 N HA 0.189 4.930 4.740 0.002 0.000 0.289 200 N C -1.071 174.502 175.510 0.106 0.000 1.103 200 N CA -0.167 52.949 53.050 0.110 0.000 0.877 200 N CB 1.411 39.986 38.487 0.146 0.000 1.419 200 N HN -0.109 nan 8.380 nan 0.000 0.517 201 D N 1.071 121.495 120.400 0.040 0.000 2.349 201 D HA 0.090 4.731 4.640 0.002 0.000 0.224 201 D C -0.036 176.273 176.300 0.016 0.000 1.029 201 D CA 0.523 54.540 54.000 0.028 0.000 0.879 201 D CB 0.194 40.998 40.800 0.006 0.000 0.906 201 D HN 0.434 nan 8.370 nan 0.000 0.528 202 N N 0.284 118.979 118.700 -0.007 0.000 2.380 202 N HA -0.012 4.730 4.740 0.002 0.000 0.255 202 N C -0.250 175.222 175.510 -0.064 0.000 1.158 202 N CA -0.074 52.951 53.050 -0.041 0.000 0.878 202 N CB 0.337 38.782 38.487 -0.071 0.000 1.138 202 N HN 0.242 nan 8.380 nan 0.000 0.509 203 H N 0.895 119.955 119.070 -0.017 0.000 2.481 203 H HA 0.207 4.764 4.556 0.002 0.000 0.339 203 H C -1.042 174.276 175.328 -0.017 0.000 1.131 203 H CA -1.133 54.907 56.048 -0.013 0.000 1.301 203 H CB 1.861 31.619 29.762 -0.007 0.000 1.476 203 H HN 0.017 nan 8.280 nan 0.000 0.529 204 P HA 0.053 nan 4.420 nan 0.000 0.223 204 P C 0.491 177.807 177.300 0.027 0.000 1.151 204 P CA 1.038 64.179 63.100 0.067 0.000 0.787 204 P CB 0.981 32.719 31.700 0.064 0.000 0.788 205 G N -0.324 108.497 108.800 0.035 0.000 2.318 205 G HA2 0.171 4.132 3.960 0.002 0.000 0.367 205 G HA3 0.171 4.132 3.960 0.002 0.000 0.367 205 G C -1.659 173.245 174.900 0.007 0.000 1.260 205 G CA -0.476 44.589 45.100 -0.058 0.000 1.055 205 G HN 0.348 nan 8.290 nan 0.000 0.484 206 Y N -2.159 118.106 120.300 -0.058 0.000 2.655 206 Y HA 0.895 5.446 4.550 0.002 0.000 0.336 206 Y C 0.467 176.336 175.900 -0.051 0.000 1.154 206 Y CA -0.248 57.813 58.100 -0.066 0.000 1.055 206 Y CB 0.952 39.355 38.460 -0.095 0.000 1.295 206 Y HN 1.691 nan 8.280 nan 0.000 0.465 207 G N 0.700 109.612 108.800 0.187 0.000 3.214 207 G HA2 0.278 4.239 3.960 0.002 0.000 0.188 207 G HA3 0.278 4.239 3.960 0.002 0.000 0.188 207 G C -0.423 174.529 174.900 0.087 0.000 1.126 207 G CA -1.049 44.096 45.100 0.075 0.000 0.796 207 G HN 0.566 nan 8.290 nan 0.000 0.631 208 K N 0.019 120.399 120.400 -0.033 0.000 2.280 208 K HA -0.008 4.313 4.320 0.002 0.000 0.202 208 K C 2.113 178.682 176.600 -0.051 0.000 1.047 208 K CA 1.297 57.489 56.287 -0.160 0.000 0.942 208 K CB 0.056 32.263 32.500 -0.488 0.000 0.739 208 K HN 0.371 nan 8.250 nan 0.000 0.457 209 E N -0.008 120.212 120.200 0.034 0.000 2.265 209 E HA -0.162 4.190 4.350 0.002 0.000 0.196 209 E C 1.759 178.437 176.600 0.130 0.000 0.996 209 E CA 1.152 57.618 56.400 0.109 0.000 0.832 209 E CB -0.272 29.490 29.700 0.103 0.000 0.756 209 E HN 0.295 nan 8.360 nan 0.000 0.491 210 V N -0.939 119.024 119.914 0.081 0.000 2.594 210 V HA -0.222 3.899 4.120 0.002 0.000 0.253 210 V C 1.425 177.595 176.094 0.125 0.000 1.069 210 V CA 1.881 64.205 62.300 0.040 0.000 1.082 210 V CB -0.322 31.443 31.823 -0.098 0.000 0.680 210 V HN -0.000 nan 8.190 nan 0.000 0.469 211 D N 0.197 120.691 120.400 0.157 0.000 2.178 211 D HA -0.064 4.577 4.640 0.002 0.000 0.202 211 D C 2.112 178.474 176.300 0.104 0.000 0.974 211 D CA 1.377 55.471 54.000 0.156 0.000 0.841 211 D CB -0.136 40.822 40.800 0.264 0.000 0.953 211 D HN 0.372 nan 8.370 nan 0.000 0.478 212 M N -0.855 118.839 119.600 0.157 0.000 2.200 212 M HA -0.078 4.403 4.480 0.002 0.000 0.265 212 M C 2.094 178.422 176.300 0.047 0.000 1.066 212 M CA 0.588 55.935 55.300 0.079 0.000 1.127 212 M CB -1.254 31.506 32.600 0.267 0.000 1.379 212 M HN 0.282 nan 8.290 nan 0.000 0.420 213 W N 1.494 122.795 121.300 0.002 0.000 2.354 213 W HA -0.182 4.479 4.660 0.002 0.000 0.315 213 W C 2.002 178.501 176.519 -0.034 0.000 1.206 213 W CA 1.931 59.277 57.345 0.002 0.000 1.290 213 W CB -0.495 28.957 29.460 -0.014 0.000 1.152 213 W HN 0.209 nan 8.180 nan 0.000 0.489 214 S N 0.469 116.308 115.700 0.232 0.000 2.383 214 S HA -0.200 4.272 4.470 0.002 0.000 0.229 214 S C 1.689 176.291 174.600 0.004 0.000 1.030 214 S CA 2.177 60.483 58.200 0.176 0.000 1.002 214 S CB -0.782 62.521 63.200 0.172 0.000 0.829 214 S HN 0.282 nan 8.310 nan 0.000 0.467 215 T N 1.479 115.935 114.554 -0.163 0.000 2.720 215 T HA -0.079 4.272 4.350 0.002 0.000 0.268 215 T C 2.047 176.508 174.700 -0.399 0.000 1.037 215 T CA 1.408 63.304 62.100 -0.340 0.000 1.144 215 T CB -0.834 67.687 68.868 -0.578 0.000 0.864 215 T HN 0.564 nan 8.240 nan 0.000 0.444 216 G N 0.876 109.390 108.800 -0.477 0.000 2.418 216 G HA2 -0.171 3.790 3.960 0.002 0.000 0.217 216 G HA3 -0.171 3.790 3.960 0.002 0.000 0.217 216 G C 1.704 176.510 174.900 -0.156 0.000 1.158 216 G CA 0.919 45.898 45.100 -0.201 0.000 0.771 216 G HN 0.443 nan 8.290 nan 0.000 0.545 217 V N 1.134 120.915 119.914 -0.221 0.000 2.343 217 V HA -0.167 3.954 4.120 0.002 0.000 0.247 217 V C 2.781 178.885 176.094 0.017 0.000 1.051 217 V CA 1.590 63.781 62.300 -0.182 0.000 1.036 217 V CB -0.435 31.253 31.823 -0.226 0.000 0.654 217 V HN 0.391 nan 8.190 nan 0.000 0.451 218 I N -0.613 120.031 120.570 0.125 0.000 2.099 218 I HA -0.377 3.794 4.170 0.002 0.000 0.239 218 I C 2.560 178.737 176.117 0.099 0.000 1.066 218 I CA 2.423 63.815 61.300 0.154 0.000 1.324 218 I CB -0.388 37.651 38.000 0.066 0.000 1.037 218 I HN 0.289 nan 8.210 nan 0.000 0.401 219 M N -0.350 119.293 119.600 0.072 0.000 2.082 219 M HA -0.322 4.159 4.480 0.002 0.000 0.258 219 M C 2.461 178.847 176.300 0.143 0.000 1.069 219 M CA 2.066 57.424 55.300 0.098 0.000 1.102 219 M CB -0.364 32.317 32.600 0.136 0.000 1.336 219 M HN 0.269 nan 8.290 nan 0.000 0.404 220 Y N 0.550 120.891 120.300 0.069 0.000 2.224 220 Y HA -0.195 4.356 4.550 0.002 0.000 0.289 220 Y C 2.147 178.100 175.900 0.088 0.000 1.146 220 Y CA 2.205 60.421 58.100 0.193 0.000 1.182 220 Y CB -0.709 37.787 38.460 0.060 0.000 0.983 220 Y HN 0.248 nan 8.280 nan 0.000 0.524 221 T N 1.082 115.800 114.554 0.273 0.000 2.915 221 T HA -0.117 4.234 4.350 0.002 0.000 0.269 221 T C 2.029 176.743 174.700 0.024 0.000 1.071 221 T CA 1.419 63.606 62.100 0.144 0.000 1.132 221 T CB -0.322 68.608 68.868 0.102 0.000 0.878 221 T HN 0.285 nan 8.240 nan 0.000 0.479 222 L N 0.149 121.371 121.223 -0.003 0.000 2.005 222 L HA 0.013 4.354 4.340 0.002 0.000 0.207 222 L C 2.422 179.193 176.870 -0.166 0.000 1.072 222 L CA 1.195 55.997 54.840 -0.063 0.000 0.744 222 L CB -0.528 41.510 42.059 -0.034 0.000 0.895 222 L HN 0.241 nan 8.230 nan 0.000 0.433 223 L N -0.423 120.625 121.223 -0.292 0.000 2.056 223 L HA -0.133 4.208 4.340 0.002 0.000 0.207 223 L C 2.614 179.136 176.870 -0.580 0.000 1.078 223 L CA 1.271 55.761 54.840 -0.583 0.000 0.749 223 L CB -0.491 40.947 42.059 -1.035 0.000 0.901 223 L HN 0.218 nan 8.230 nan 0.000 0.433 224 A N -1.500 120.982 122.820 -0.562 0.000 2.095 224 A HA 0.340 4.661 4.320 0.002 0.000 0.212 224 A C 1.842 179.328 177.584 -0.164 0.000 1.162 224 A CA 0.866 52.630 52.037 -0.455 0.000 0.753 224 A CB 0.004 18.805 19.000 -0.333 0.000 0.840 224 A HN 0.488 nan 8.150 nan 0.000 0.468 225 G N -1.063 107.672 108.800 -0.107 0.000 2.234 225 G HA2 -0.159 3.802 3.960 0.002 0.000 0.235 225 G HA3 -0.159 3.802 3.960 0.002 0.000 0.235 225 G C 0.392 175.282 174.900 -0.016 0.000 0.997 225 G CA 0.781 45.843 45.100 -0.065 0.000 0.623 225 G HN 1.900 nan 8.290 nan 0.000 0.514 226 S N -0.387 115.344 115.700 0.051 0.000 2.579 226 S HA 0.819 5.290 4.470 0.002 0.000 0.272 226 S C -3.397 171.263 174.600 0.100 0.000 1.141 226 S CA -1.205 57.022 58.200 0.046 0.000 0.843 226 S CB 3.092 66.370 63.200 0.131 0.000 1.122 226 S HN 0.146 nan 8.310 nan 0.000 0.468 227 P HA 0.287 nan 4.420 nan 0.000 0.271 227 P C -1.851 175.280 177.300 -0.283 0.000 1.218 227 P CA -1.414 61.568 63.100 -0.197 0.000 0.780 227 P CB 0.023 31.496 31.700 -0.378 0.000 0.901 228 P HA -0.104 nan 4.420 nan 0.000 0.216 228 P C 0.091 176.775 177.300 -1.026 0.000 1.150 228 P CA 1.645 63.898 63.100 -1.412 0.000 0.837 228 P CB -0.112 30.305 31.700 -2.139 0.000 0.786 229 F N -1.562 118.239 119.950 -0.248 0.000 2.942 229 F HA 0.291 4.818 4.527 0.002 0.000 0.324 229 F C 0.528 176.312 175.800 -0.026 0.000 1.265 229 F CA -1.094 56.861 58.000 -0.076 0.000 1.255 229 F CB -0.537 38.479 39.000 0.027 0.000 1.048 229 F HN -0.054 nan 8.300 nan 0.000 0.512 230 W N 4.336 125.431 121.300 -0.342 0.000 2.416 230 W HA 0.280 4.941 4.660 0.002 0.000 0.318 230 W C -0.683 175.523 176.519 -0.522 0.000 1.150 230 W CA -0.115 57.050 57.345 -0.299 0.000 1.392 230 W CB 0.338 29.682 29.460 -0.194 0.000 1.311 230 W HN 0.204 nan 8.180 nan 0.000 0.436 231 H N 3.972 122.996 119.070 -0.077 0.000 2.930 231 H HA 0.148 4.705 4.556 0.002 0.000 0.371 231 H C 0.763 175.865 175.328 -0.376 0.000 1.169 231 H CA -0.776 55.120 56.048 -0.253 0.000 1.157 231 H CB 2.124 31.852 29.762 -0.056 0.000 1.789 231 H HN 0.443 nan 8.280 nan 0.000 0.547 232 R N 1.320 121.689 120.500 -0.217 0.000 2.073 232 R HA -0.020 4.321 4.340 0.002 0.000 0.234 232 R C -0.188 176.065 176.300 -0.078 0.000 1.134 232 R CA 1.255 57.229 56.100 -0.209 0.000 0.952 232 R CB 0.225 30.435 30.300 -0.150 0.000 0.850 232 R HN 0.365 nan 8.270 nan 0.000 0.433 233 K N 1.045 121.429 120.400 -0.027 0.000 2.248 233 K HA 0.022 4.343 4.320 0.002 0.000 0.281 233 K C 0.351 176.970 176.600 0.033 0.000 1.054 233 K CA -0.213 56.074 56.287 -0.001 0.000 0.903 233 K CB 1.619 34.110 32.500 -0.014 0.000 1.077 233 K HN 0.166 nan 8.250 nan 0.000 0.474 234 Q N 2.105 121.931 119.800 0.045 0.000 2.124 234 Q HA -0.183 4.158 4.340 0.002 0.000 0.202 234 Q C 1.616 177.645 176.000 0.048 0.000 0.977 234 Q CA 1.479 57.323 55.803 0.068 0.000 0.850 234 Q CB 0.118 28.895 28.738 0.066 0.000 0.901 234 Q HN 0.578 nan 8.270 nan 0.000 0.429 235 M N 0.084 119.698 119.600 0.022 0.000 2.108 235 M HA -0.169 4.312 4.480 0.002 0.000 0.261 235 M C 1.929 178.229 176.300 -0.001 0.000 1.066 235 M CA 1.291 56.595 55.300 0.006 0.000 1.107 235 M CB -0.750 31.848 32.600 -0.004 0.000 1.356 235 M HN 0.323 nan 8.290 nan 0.000 0.406 236 L N -0.651 120.565 121.223 -0.012 0.000 2.179 236 L HA -0.078 4.263 4.340 0.002 0.000 0.208 236 L C 2.302 179.165 176.870 -0.012 0.000 1.096 236 L CA 1.401 56.210 54.840 -0.051 0.000 0.779 236 L CB -0.610 41.376 42.059 -0.121 0.000 0.922 236 L HN 0.374 nan 8.230 nan 0.000 0.443 237 M N -1.075 118.580 119.600 0.091 0.000 2.108 237 M HA -0.233 4.249 4.480 0.002 0.000 0.261 237 M C 2.011 178.394 176.300 0.137 0.000 1.066 237 M CA 1.998 57.442 55.300 0.240 0.000 1.107 237 M CB -0.175 32.583 32.600 0.262 0.000 1.356 237 M HN 0.366 nan 8.290 nan 0.000 0.406 238 L N -0.460 120.798 121.223 0.058 0.000 2.093 238 L HA -0.172 4.169 4.340 0.002 0.000 0.208 238 L C 2.556 179.408 176.870 -0.030 0.000 1.085 238 L CA 1.166 56.004 54.840 -0.004 0.000 0.755 238 L CB -0.626 41.425 42.059 -0.013 0.000 0.904 238 L HN 0.328 nan 8.230 nan 0.000 0.435 239 R N -0.849 119.644 120.500 -0.013 0.000 2.115 239 R HA -0.082 4.259 4.340 0.002 0.000 0.230 239 R C 2.298 178.599 176.300 0.002 0.000 1.111 239 R CA 1.018 57.107 56.100 -0.019 0.000 0.976 239 R CB -0.149 30.138 30.300 -0.022 0.000 0.870 239 R HN 0.241 nan 8.270 nan 0.000 0.445 240 M N 0.193 119.820 119.600 0.045 0.000 2.132 240 M HA -0.101 4.380 4.480 0.002 0.000 0.263 240 M C 2.324 178.680 176.300 0.093 0.000 1.065 240 M CA 1.346 56.736 55.300 0.150 0.000 1.122 240 M CB -0.569 32.219 32.600 0.314 0.000 1.365 240 M HN 0.179 nan 8.290 nan 0.000 0.411 241 I N -0.057 120.442 120.570 -0.118 0.000 2.353 241 I HA -0.262 3.909 4.170 0.002 0.000 0.248 241 I C 2.089 178.038 176.117 -0.281 0.000 1.119 241 I CA 0.854 61.863 61.300 -0.484 0.000 1.417 241 I CB 0.106 37.844 38.000 -0.436 0.000 1.078 241 I HN 0.141 nan 8.210 nan 0.000 0.421 242 M N 0.364 119.856 119.600 -0.179 0.000 2.159 242 M HA -0.143 4.338 4.480 0.002 0.000 0.263 242 M C 2.482 178.738 176.300 -0.074 0.000 1.063 242 M CA 1.931 57.138 55.300 -0.155 0.000 1.110 242 M CB -1.400 31.135 32.600 -0.108 0.000 1.374 242 M HN 0.403 nan 8.290 nan 0.000 0.411 243 S N -1.393 114.303 115.700 -0.007 0.000 2.524 243 S HA 0.277 4.748 4.470 0.002 0.000 0.216 243 S C 1.451 176.127 174.600 0.127 0.000 0.987 243 S CA 0.535 58.764 58.200 0.048 0.000 0.909 243 S CB -0.247 62.983 63.200 0.050 0.000 0.781 243 S HN 0.635 nan 8.310 nan 0.000 0.521 244 G N 1.848 110.763 108.800 0.193 0.000 2.176 244 G HA2 -0.256 3.705 3.960 0.002 0.000 0.252 244 G HA3 -0.256 3.705 3.960 0.002 0.000 0.252 244 G C -0.208 175.004 174.900 0.520 0.000 1.024 244 G CA 0.039 45.391 45.100 0.421 0.000 0.755 244 G HN 0.595 nan 8.290 nan 0.000 0.507 245 N N 0.573 119.535 118.700 0.437 0.000 2.402 245 N HA 0.528 5.269 4.740 0.002 0.000 0.252 245 N C -0.144 175.595 175.510 0.381 0.000 1.118 245 N CA -0.113 53.116 53.050 0.298 0.000 0.945 245 N CB -0.032 38.563 38.487 0.180 0.000 1.147 245 N HN 0.738 nan 8.380 nan 0.000 0.495 246 Y N 0.611 120.899 120.300 -0.020 0.000 2.705 246 Y HA 0.540 5.091 4.550 0.002 0.000 0.332 246 Y C -1.440 174.272 175.900 -0.313 0.000 1.221 246 Y CA -1.133 56.762 58.100 -0.342 0.000 1.059 246 Y CB 0.768 38.689 38.460 -0.897 0.000 1.298 246 Y HN 0.478 nan 8.280 nan 0.000 0.459 247 Q N 0.541 120.104 119.800 -0.395 0.000 2.575 247 Q HA 0.501 4.842 4.340 0.002 0.000 0.290 247 Q C -2.304 173.475 176.000 -0.368 0.000 0.963 247 Q CA -0.883 54.638 55.803 -0.469 0.000 0.783 247 Q CB 2.003 30.611 28.738 -0.217 0.000 1.467 247 Q HN 0.643 nan 8.270 nan 0.000 0.402 248 F N 1.476 121.269 119.950 -0.262 0.000 2.441 248 F HA 0.509 5.037 4.527 0.002 0.000 0.337 248 F C 0.953 176.679 175.800 -0.124 0.000 1.182 248 F CA -0.147 57.548 58.000 -0.508 0.000 1.279 248 F CB 0.760 39.300 39.000 -0.767 0.000 1.614 248 F HN 0.738 nan 8.300 nan 0.000 0.574 249 G N 0.499 109.402 108.800 0.171 0.000 2.516 249 G HA2 0.336 4.297 3.960 0.002 0.000 0.276 249 G HA3 0.336 4.297 3.960 0.002 0.000 0.276 249 G C 0.631 175.640 174.900 0.182 0.000 1.390 249 G CA -0.101 45.095 45.100 0.160 0.000 1.050 249 G HN 0.487 nan 8.290 nan 0.000 0.519 250 S N 0.681 116.451 115.700 0.117 0.000 4.132 250 S HA -0.244 4.227 4.470 0.002 0.000 0.537 250 S C -0.676 173.974 174.600 0.083 0.000 0.925 250 S CA 1.675 59.926 58.200 0.085 0.000 3.392 250 S CB -1.767 61.476 63.200 0.072 0.000 2.351 250 S HN 0.680 nan 8.310 nan 0.000 0.527 251 P HA 0.241 nan 4.420 nan 0.000 0.234 251 P C 0.957 178.265 177.300 0.014 0.000 1.175 251 P CA 0.796 63.911 63.100 0.026 0.000 0.801 251 P CB -0.065 31.634 31.700 -0.001 0.000 0.891 252 E N 0.246 120.474 120.200 0.047 0.000 2.055 252 E HA -0.201 4.150 4.350 0.002 0.000 0.209 252 E C 1.237 177.787 176.600 -0.084 0.000 1.036 252 E CA 1.849 58.239 56.400 -0.017 0.000 0.849 252 E CB -1.087 28.650 29.700 0.063 0.000 0.767 252 E HN 0.339 nan 8.360 nan 0.000 0.461 253 W N 1.121 122.424 121.300 0.006 0.000 3.180 253 W HA 0.065 4.726 4.660 0.002 0.000 0.254 253 W C 1.070 177.544 176.519 -0.075 0.000 1.318 253 W CA 0.087 57.468 57.345 0.061 0.000 1.608 253 W CB 0.108 29.661 29.460 0.156 0.000 1.124 253 W HN 0.056 nan 8.180 nan 0.000 0.694 254 D N 0.298 120.714 120.400 0.028 0.000 2.149 254 D HA -0.191 4.450 4.640 0.002 0.000 0.198 254 D C 1.432 177.662 176.300 -0.117 0.000 0.990 254 D CA 1.517 55.500 54.000 -0.029 0.000 0.839 254 D CB -0.311 40.462 40.800 -0.046 0.000 0.948 254 D HN 0.156 nan 8.370 nan 0.000 0.460 255 D N -0.659 119.554 120.400 -0.312 0.000 2.269 255 D HA -0.082 4.559 4.640 0.002 0.000 0.208 255 D C 0.213 176.381 176.300 -0.221 0.000 0.963 255 D CA 0.409 54.211 54.000 -0.330 0.000 0.864 255 D CB -0.021 40.490 40.800 -0.481 0.000 0.936 255 D HN 0.248 nan 8.370 nan 0.000 0.505 256 Y N 1.142 121.430 120.300 -0.019 0.000 2.309 256 Y HA 0.179 4.730 4.550 0.002 0.000 0.327 256 Y C 1.430 177.331 175.900 0.002 0.000 1.172 256 Y CA -1.599 56.497 58.100 -0.007 0.000 1.280 256 Y CB 0.484 38.950 38.460 0.011 0.000 1.234 256 Y HN -0.245 nan 8.280 nan 0.000 0.512 257 S N 0.222 116.027 115.700 0.176 0.000 2.598 257 S HA -0.035 4.436 4.470 0.002 0.000 0.256 257 S C 0.826 175.442 174.600 0.026 0.000 1.350 257 S CA -0.122 58.128 58.200 0.083 0.000 0.984 257 S CB 0.588 63.841 63.200 0.087 0.000 0.930 257 S HN 0.746 nan 8.310 nan 0.000 0.577 258 D N -0.356 120.041 120.400 -0.006 0.000 2.333 258 D HA 0.077 4.718 4.640 0.002 0.000 0.208 258 D C 1.656 177.923 176.300 -0.054 0.000 0.984 258 D CA 0.799 54.762 54.000 -0.062 0.000 0.873 258 D CB -0.383 40.390 40.800 -0.046 0.000 0.935 258 D HN 0.678 nan 8.370 nan 0.000 0.521 259 T N -0.458 114.104 114.554 0.013 0.000 2.857 259 T HA -0.068 4.283 4.350 0.002 0.000 0.266 259 T C 2.155 176.836 174.700 -0.031 0.000 1.048 259 T CA 1.288 63.443 62.100 0.092 0.000 1.139 259 T CB -0.131 68.840 68.868 0.171 0.000 0.874 259 T HN 0.039 nan 8.240 nan 0.000 0.455 260 V N 1.524 121.337 119.914 -0.168 0.000 2.358 260 V HA -0.130 3.991 4.120 0.002 0.000 0.246 260 V C 2.312 178.180 176.094 -0.377 0.000 1.047 260 V CA 1.287 63.283 62.300 -0.506 0.000 1.035 260 V CB -0.739 30.829 31.823 -0.425 0.000 0.658 260 V HN 0.391 nan 8.190 nan 0.000 0.452 261 K N 0.450 120.664 120.400 -0.311 0.000 2.147 261 K HA -0.216 4.105 4.320 0.002 0.000 0.205 261 K C 1.965 178.368 176.600 -0.328 0.000 1.049 261 K CA 1.902 57.872 56.287 -0.529 0.000 0.936 261 K CB -0.313 31.645 32.500 -0.903 0.000 0.722 261 K HN 0.607 nan 8.250 nan 0.000 0.446 262 D N 0.793 121.054 120.400 -0.233 0.000 2.117 262 D HA -0.150 4.491 4.640 0.002 0.000 0.198 262 D C 1.863 177.980 176.300 -0.305 0.000 0.982 262 D CA 0.514 54.427 54.000 -0.144 0.000 0.828 262 D CB 0.128 40.943 40.800 0.025 0.000 0.967 262 D HN -0.032 nan 8.370 nan 0.000 0.464 263 L N 0.065 120.965 121.223 -0.539 0.000 2.017 263 L HA -0.099 4.242 4.340 0.002 0.000 0.208 263 L C 2.220 178.708 176.870 -0.637 0.000 1.073 263 L CA 1.354 55.676 54.840 -0.863 0.000 0.745 263 L CB -0.520 40.939 42.059 -1.000 0.000 0.894 263 L HN 0.046 nan 8.230 nan 0.000 0.432 264 V N -0.327 119.402 119.914 -0.308 0.000 2.332 264 V HA -0.282 3.839 4.120 0.002 0.000 0.248 264 V C 2.630 178.698 176.094 -0.044 0.000 1.055 264 V CA 1.837 64.113 62.300 -0.041 0.000 1.038 264 V CB -1.496 30.425 31.823 0.164 0.000 0.651 264 V HN 0.714 nan 8.190 nan 0.000 0.450 265 S N 0.424 116.137 115.700 0.021 0.000 2.474 265 S HA -0.121 4.350 4.470 0.002 0.000 0.235 265 S C 1.869 176.421 174.600 -0.080 0.000 0.997 265 S CA 0.671 58.920 58.200 0.081 0.000 0.949 265 S CB -0.398 62.916 63.200 0.192 0.000 0.766 265 S HN 0.551 nan 8.310 nan 0.000 0.517 266 R N -0.070 120.233 120.500 -0.329 0.000 2.236 266 R HA 0.204 4.545 4.340 0.002 0.000 0.208 266 R C 1.050 177.206 176.300 -0.239 0.000 1.036 266 R CA 0.464 56.287 56.100 -0.461 0.000 1.001 266 R CB -0.609 28.970 30.300 -1.201 0.000 0.896 266 R HN 0.483 nan 8.270 nan 0.000 0.464 267 F N 0.662 120.538 119.950 -0.124 0.000 2.317 267 F HA 0.136 4.664 4.527 0.002 0.000 0.293 267 F C 1.523 177.247 175.800 -0.128 0.000 1.085 267 F CA 0.260 58.224 58.000 -0.059 0.000 1.390 267 F CB -0.301 38.643 39.000 -0.093 0.000 1.077 267 F HN -0.181 nan 8.300 nan 0.000 0.517 268 L N 1.257 122.428 121.223 -0.086 0.000 2.727 268 L HA 0.212 4.553 4.340 0.002 0.000 0.237 268 L C -0.671 176.246 176.870 0.078 0.000 1.370 268 L CA -0.213 54.400 54.840 -0.378 0.000 1.248 268 L CB -0.658 41.008 42.059 -0.655 0.000 1.556 268 L HN -0.241 nan 8.230 nan 0.000 0.420 269 V N 0.294 120.393 119.914 0.307 0.000 2.417 269 V HA 0.151 4.272 4.120 0.002 0.000 0.291 269 V C 1.177 177.548 176.094 0.463 0.000 1.024 269 V CA -0.375 62.133 62.300 0.346 0.000 0.861 269 V CB 2.221 34.185 31.823 0.235 0.000 0.985 269 V HN 0.205 nan 8.190 nan 0.000 0.436 270 V N 2.917 123.029 119.914 0.329 0.000 2.379 270 V HA -0.099 4.022 4.120 0.002 0.000 0.245 270 V C 1.211 177.338 176.094 0.054 0.000 1.044 270 V CA 1.163 63.551 62.300 0.146 0.000 1.036 270 V CB -0.308 31.564 31.823 0.082 0.000 0.664 270 V HN 0.881 nan 8.190 nan 0.000 0.453 271 Q N 1.492 121.347 119.800 0.091 0.000 2.307 271 Q HA 0.147 4.488 4.340 0.002 0.000 0.261 271 Q C -1.518 174.538 176.000 0.093 0.000 1.051 271 Q CA -1.984 53.860 55.803 0.069 0.000 0.911 271 Q CB 1.325 30.107 28.738 0.074 0.000 1.227 271 Q HN 0.191 nan 8.270 nan 0.000 0.418 272 P HA -0.161 nan 4.420 nan 0.000 0.220 272 P C 0.088 177.451 177.300 0.105 0.000 1.148 272 P CA 1.155 64.308 63.100 0.088 0.000 0.803 272 P CB 0.455 32.183 31.700 0.048 0.000 0.782 273 Q N -0.200 119.653 119.800 0.088 0.000 2.297 273 Q HA -0.023 4.318 4.340 0.002 0.000 0.204 273 Q C 1.851 177.914 176.000 0.105 0.000 0.962 273 Q CA 1.066 56.921 55.803 0.086 0.000 0.879 273 Q CB -0.350 28.429 28.738 0.067 0.000 0.947 273 Q HN 0.309 nan 8.270 nan 0.000 0.462 274 K N 0.076 120.549 120.400 0.121 0.000 2.367 274 K HA 0.132 4.453 4.320 0.002 0.000 0.194 274 K C 0.381 177.096 176.600 0.191 0.000 1.027 274 K CA -0.191 56.180 56.287 0.140 0.000 1.075 274 K CB 0.551 33.125 32.500 0.122 0.000 0.845 274 K HN 0.067 nan 8.250 nan 0.000 0.529 275 R N 0.774 121.400 120.500 0.211 0.000 2.594 275 R HA 0.019 4.360 4.340 0.002 0.000 0.272 275 R C -0.472 176.038 176.300 0.351 0.000 1.074 275 R CA -0.268 55.999 56.100 0.280 0.000 1.105 275 R CB 0.336 30.812 30.300 0.292 0.000 1.008 275 R HN -0.169 nan 8.270 nan 0.000 0.472 276 Y N 1.197 121.613 120.300 0.193 0.000 2.457 276 Y HA -0.022 4.529 4.550 0.002 0.000 0.341 276 Y C 0.960 177.014 175.900 0.258 0.000 1.240 276 Y CA 0.305 58.514 58.100 0.182 0.000 1.437 276 Y CB 0.818 39.329 38.460 0.085 0.000 1.328 276 Y HN 0.664 nan 8.280 nan 0.000 0.588 277 T N -1.251 113.435 114.554 0.221 0.000 2.910 277 T HA 0.645 4.996 4.350 0.002 0.000 0.279 277 T C 1.036 175.877 174.700 0.235 0.000 0.989 277 T CA -0.340 61.893 62.100 0.223 0.000 0.968 277 T CB 1.323 70.273 68.868 0.136 0.000 1.135 277 T HN 0.614 nan 8.240 nan 0.000 0.562 278 A N -0.152 122.791 122.820 0.205 0.000 1.898 278 A HA -0.017 4.304 4.320 0.002 0.000 0.216 278 A C 2.272 179.917 177.584 0.101 0.000 1.181 278 A CA 1.731 53.857 52.037 0.147 0.000 0.620 278 A CB -1.202 17.812 19.000 0.023 0.000 0.819 278 A HN 1.002 nan 8.150 nan 0.000 0.442 279 E N -0.278 119.963 120.200 0.068 0.000 2.058 279 E HA -0.230 4.121 4.350 0.002 0.000 0.194 279 E C 2.003 178.606 176.600 0.004 0.000 0.997 279 E CA 1.529 57.949 56.400 0.035 0.000 0.801 279 E CB -0.120 29.599 29.700 0.032 0.000 0.746 279 E HN 0.749 nan 8.360 nan 0.000 0.450 280 E N -0.094 120.060 120.200 -0.077 0.000 2.110 280 E HA -0.198 4.153 4.350 0.002 0.000 0.193 280 E C 1.987 178.474 176.600 -0.187 0.000 0.988 280 E CA 0.849 57.085 56.400 -0.274 0.000 0.804 280 E CB -0.110 29.192 29.700 -0.664 0.000 0.745 280 E HN 0.269 nan 8.360 nan 0.000 0.458 281 A N 1.041 123.896 122.820 0.058 0.000 1.930 281 A HA -0.124 4.197 4.320 0.002 0.000 0.217 281 A C 2.123 179.972 177.584 0.441 0.000 1.175 281 A CA 0.958 53.238 52.037 0.406 0.000 0.627 281 A CB -0.483 18.866 19.000 0.582 0.000 0.815 281 A HN 0.135 nan 8.150 nan 0.000 0.443 282 L N -1.010 120.348 121.223 0.226 0.000 2.465 282 L HA -0.046 4.295 4.340 0.002 0.000 0.224 282 L C 2.627 179.625 176.870 0.214 0.000 1.145 282 L CA 0.677 55.588 54.840 0.118 0.000 0.834 282 L CB -0.174 41.866 42.059 -0.032 0.000 0.944 282 L HN 0.416 nan 8.230 nan 0.000 0.451 283 A N -2.251 120.696 122.820 0.212 0.000 2.195 283 A HA -0.039 4.282 4.320 0.002 0.000 0.210 283 A C 1.087 178.829 177.584 0.263 0.000 1.165 283 A CA -0.079 52.069 52.037 0.186 0.000 0.806 283 A CB -0.431 18.626 19.000 0.095 0.000 0.847 283 A HN 0.305 nan 8.150 nan 0.000 0.482 284 H N 0.642 119.883 119.070 0.284 0.000 2.948 284 H HA 0.043 4.600 4.556 0.002 0.000 0.351 284 H C -1.664 173.807 175.328 0.239 0.000 1.079 284 H CA -0.800 55.421 56.048 0.288 0.000 1.407 284 H CB 1.019 30.993 29.762 0.352 0.000 1.373 284 H HN 0.003 nan 8.280 nan 0.000 0.605 285 P HA -0.199 nan 4.420 nan 0.000 0.218 285 P C 1.407 178.800 177.300 0.155 0.000 1.146 285 P CA 1.057 64.161 63.100 0.006 0.000 0.820 285 P CB -0.236 31.392 31.700 -0.121 0.000 0.778 286 F N -0.546 119.527 119.950 0.206 0.000 2.171 286 F HA -0.139 4.389 4.527 0.002 0.000 0.300 286 F C 1.589 177.254 175.800 -0.225 0.000 1.090 286 F CA 1.513 59.466 58.000 -0.078 0.000 1.293 286 F CB -0.606 38.222 39.000 -0.286 0.000 1.013 286 F HN -0.204 nan 8.300 nan 0.000 0.486 287 F N -0.265 119.721 119.950 0.060 0.000 2.749 287 F HA 0.266 4.794 4.527 0.001 0.000 0.300 287 F C 0.105 175.884 175.800 -0.036 0.000 1.103 287 F CA 0.112 58.071 58.000 -0.069 0.000 1.342 287 F CB -0.126 38.913 39.000 0.065 0.000 1.098 287 F HN -0.125 nan 8.300 nan 0.000 0.586 288 Q N -0.420 119.456 119.800 0.127 0.000 3.284 288 Q HA -0.056 4.285 4.340 0.002 0.000 0.150 288 Q C -0.176 175.878 176.000 0.089 0.000 0.984 288 Q CA -0.183 55.654 55.803 0.056 0.000 1.126 288 Q CB -0.678 28.080 28.738 0.034 0.000 1.995 288 Q HN 0.375 nan 8.270 nan 0.000 0.604 289 Q N -0.298 119.533 119.800 0.052 0.000 1.985 289 Q HA 0.206 4.547 4.340 0.002 0.000 0.221 289 Q C -0.872 175.300 176.000 0.288 0.000 0.728 289 Q CA 0.459 56.359 55.803 0.162 0.000 0.882 289 Q CB 1.341 30.209 28.738 0.216 0.000 1.203 289 Q HN 0.632 nan 8.270 nan 0.000 0.441 290 Y N 0.000 120.308 120.300 0.014 0.000 2.660 290 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 290 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 290 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 290 Y HN 0.000 nan 8.280 nan 0.000 0.758