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 2q25_1_B DATA FIRST_RESID 56 DATA SEQUENCE LTRLSQPGLA FLKcAFAPPN FNTDPGKGIP DRFEGKVVSR KDVLNQSISF DATA SEQUENCE TAGQDTFILI APTPGVAYWS ASVPAGTFPT SATTFNPVNY PGFTSMFGTT DATA SEQUENCE STSRSDQVSS FRYASMNVGI YPTSNLMQFA GSITVWKCPV KLSTVQFPVA DATA SEQUENCE TDPATSSLVH TLVGLDGVLA VGPDNFSESF IKGVFSQSAC NEPDFEFNDI DATA SEQUENCE LEGIQTLPPA NVSLGSTGQP FTMDSGAEAT SGVVGWGNMD TIVIRVSAPE DATA SEQUENCE GAVNSAILKA WScIEYRPNP NAMLYQFGHD SPPLDEVALQ EYRTVARSLP DATA SEQUENCE VAVIAAQNAS MWERVKSIIK SSL 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 56 L HA 0.000 nan 4.340 nan 0.000 0.249 56 L C 0.000 176.881 176.870 0.019 0.000 1.165 56 L CA 0.000 54.846 54.840 0.010 0.000 0.813 56 L CB 0.000 42.070 42.059 0.018 0.000 0.961 57 T N -2.279 112.291 114.554 0.027 0.000 4.199 57 T HA -0.275 4.075 4.350 0.000 0.000 0.343 57 T C 1.202 175.916 174.700 0.023 0.000 0.785 57 T CA 1.984 64.100 62.100 0.026 0.000 1.875 57 T CB -1.593 67.286 68.868 0.019 0.000 2.030 57 T HN 0.664 nan 8.240 nan 0.000 0.804 58 R N 0.173 120.689 120.500 0.027 0.000 2.156 58 R HA 0.335 4.675 4.340 0.000 0.000 0.207 58 R C 1.461 177.780 176.300 0.032 0.000 1.040 58 R CA 0.725 56.840 56.100 0.025 0.000 1.013 58 R CB -0.029 30.286 30.300 0.026 0.000 0.931 58 R HN 0.753 nan 8.270 nan 0.000 0.465 59 L N 0.417 121.667 121.223 0.045 0.000 2.357 59 L HA 0.425 4.765 4.340 0.000 0.000 0.273 59 L C 0.364 177.263 176.870 0.048 0.000 1.080 59 L CA -0.789 54.084 54.840 0.055 0.000 0.803 59 L CB 1.361 43.471 42.059 0.085 0.000 1.174 59 L HN -0.093 nan 8.230 nan 0.000 0.443 60 S N 0.856 116.581 115.700 0.041 0.000 2.579 60 S HA 0.023 4.493 4.470 0.000 0.000 0.275 60 S C 0.798 175.420 174.600 0.037 0.000 1.345 60 S CA 0.038 58.255 58.200 0.027 0.000 1.031 60 S CB 1.416 64.622 63.200 0.010 0.000 0.892 60 S HN 0.882 nan 8.310 nan 0.000 0.529 61 Q N 2.438 122.251 119.800 0.023 0.000 2.045 61 Q HA -0.059 4.281 4.340 0.000 0.000 0.206 61 Q C -1.004 175.014 176.000 0.030 0.000 0.991 61 Q CA 2.526 58.343 55.803 0.024 0.000 0.851 61 Q CB -1.783 26.957 28.738 0.004 0.000 0.911 61 Q HN 0.689 nan 8.270 nan 0.000 0.418 62 P HA -0.086 nan 4.420 nan 0.000 0.215 62 P C 1.096 178.439 177.300 0.072 0.000 1.157 62 P CA 2.027 65.135 63.100 0.014 0.000 0.868 62 P CB -0.515 31.169 31.700 -0.026 0.000 0.788 63 G N -0.448 108.396 108.800 0.073 0.000 2.448 63 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 63 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 63 G C 1.432 176.465 174.900 0.223 0.000 1.127 63 G CA 0.409 45.597 45.100 0.147 0.000 0.766 63 G HN 0.216 nan 8.290 nan 0.000 0.552 64 L N 0.880 122.195 121.223 0.153 0.000 2.131 64 L HA 0.346 4.687 4.340 0.000 0.000 0.206 64 L C 2.994 179.943 176.870 0.132 0.000 1.087 64 L CA 1.831 56.767 54.840 0.161 0.000 0.767 64 L CB -0.566 41.567 42.059 0.123 0.000 0.917 64 L HN 0.189 nan 8.230 nan 0.000 0.441 65 A N -0.739 122.136 122.820 0.091 0.000 1.873 65 A HA -0.241 4.079 4.320 0.000 0.000 0.215 65 A C 2.251 179.871 177.584 0.060 0.000 1.186 65 A CA 1.623 53.682 52.037 0.037 0.000 0.616 65 A CB -1.226 17.789 19.000 0.026 0.000 0.823 65 A HN 0.507 nan 8.150 nan 0.000 0.442 66 F N 0.905 120.854 119.950 -0.002 0.000 2.085 66 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 66 F C 1.878 177.727 175.800 0.082 0.000 1.096 66 F CA 1.994 59.984 58.000 -0.016 0.000 1.227 66 F CB -0.468 38.487 39.000 -0.073 0.000 0.983 66 F HN 0.160 nan 8.300 nan 0.000 0.482 67 L N -0.340 120.896 121.223 0.021 0.000 2.083 67 L HA -0.219 4.121 4.340 0.000 0.000 0.209 67 L C 2.566 179.527 176.870 0.152 0.000 1.083 67 L CA 1.517 56.457 54.840 0.167 0.000 0.752 67 L CB -0.640 41.646 42.059 0.378 0.000 0.899 67 L HN 0.133 nan 8.230 nan 0.000 0.433 68 K N -0.833 119.547 120.400 -0.033 0.000 1.967 68 K HA -0.194 4.126 4.320 0.000 0.000 0.212 68 K C 2.199 178.694 176.600 -0.175 0.000 1.044 68 K CA 1.618 57.737 56.287 -0.279 0.000 0.942 68 K CB -0.585 31.648 32.500 -0.446 0.000 0.726 68 K HN 0.272 nan 8.250 nan 0.000 0.440 69 c N 1.062 119.583 118.600 -0.132 0.000 2.397 69 c HA -0.262 4.308 4.570 0.000 0.000 0.279 69 c C 2.759 176.814 174.090 -0.058 0.000 1.206 69 c CA 1.252 57.553 56.329 -0.047 0.000 1.818 69 c CB -0.970 41.529 42.510 -0.017 0.000 2.087 69 c HN 0.571 nan 8.230 nan 0.000 0.488 70 A N -0.835 121.815 122.820 -0.284 0.000 1.841 70 A HA 0.052 4.372 4.320 0.000 0.000 0.214 70 A C 1.623 178.861 177.584 -0.577 0.000 1.195 70 A CA 1.891 53.573 52.037 -0.592 0.000 0.611 70 A CB -0.630 17.685 19.000 -1.142 0.000 0.835 70 A HN 0.610 nan 8.150 nan 0.000 0.443 71 F N -0.844 119.161 119.950 0.092 0.000 2.724 71 F HA 0.526 5.053 4.527 0.000 0.000 0.306 71 F C 1.144 177.086 175.800 0.237 0.000 1.100 71 F CA -0.502 57.607 58.000 0.183 0.000 1.255 71 F CB -0.165 38.937 39.000 0.169 0.000 1.072 71 F HN 0.131 nan 8.300 nan 0.000 0.589 72 A N 2.522 125.486 122.820 0.241 0.000 2.444 72 A HA 0.399 4.720 4.320 0.000 0.000 0.273 72 A C -2.364 175.297 177.584 0.129 0.000 1.136 72 A CA -1.266 50.745 52.037 -0.043 0.000 0.799 72 A CB -0.551 18.102 19.000 -0.578 0.000 1.081 72 A HN -0.061 nan 8.150 nan 0.000 0.509 73 P HA 0.218 nan 4.420 nan 0.000 0.263 73 P C -2.136 175.239 177.300 0.125 0.000 1.601 73 P CA -1.208 62.009 63.100 0.194 0.000 1.161 73 P CB 0.133 31.713 31.700 -0.201 0.000 1.730 74 P HA -0.204 nan 4.420 nan 0.000 0.240 74 P C 0.484 177.614 177.300 -0.282 0.000 1.179 74 P CA 1.299 64.185 63.100 -0.357 0.000 0.762 74 P CB -0.742 30.395 31.700 -0.938 0.000 0.849 75 N N -2.235 116.376 118.700 -0.149 0.000 2.346 75 N HA 0.103 4.843 4.740 0.000 0.000 0.225 75 N C 0.242 175.590 175.510 -0.269 0.000 1.144 75 N CA -0.190 52.742 53.050 -0.196 0.000 0.837 75 N CB 0.056 38.434 38.487 -0.181 0.000 1.069 75 N HN 0.055 nan 8.380 nan 0.000 0.487 76 F N -0.425 119.410 119.950 -0.191 0.000 1.974 76 F HA 0.163 4.690 4.527 0.000 0.000 0.217 76 F C 0.557 176.247 175.800 -0.184 0.000 1.278 76 F CA -0.490 57.409 58.000 -0.168 0.000 1.241 76 F CB -0.592 38.300 39.000 -0.181 0.000 1.985 76 F HN -0.107 nan 8.300 nan 0.000 0.120 77 N N 1.117 119.882 118.700 0.108 0.000 2.073 77 N HA -0.133 4.607 4.740 0.000 0.000 0.276 77 N C 0.224 175.682 175.510 -0.087 0.000 1.253 77 N CA 1.497 54.508 53.050 -0.065 0.000 0.815 77 N CB 0.763 39.155 38.487 -0.158 0.000 1.051 77 N HN 0.625 nan 8.380 nan 0.000 0.477 78 T N -1.183 113.326 114.554 -0.075 0.000 3.043 78 T HA 0.120 4.470 4.350 0.000 0.000 0.272 78 T C -0.056 174.603 174.700 -0.069 0.000 0.990 78 T CA -0.449 61.607 62.100 -0.073 0.000 0.897 78 T CB 0.263 69.098 68.868 -0.054 0.000 1.111 78 T HN 0.460 nan 8.240 nan 0.000 0.529 79 D N 2.394 122.750 120.400 -0.074 0.000 2.414 79 D HA 0.301 4.941 4.640 0.000 0.000 0.232 79 D C -2.818 173.453 176.300 -0.050 0.000 1.070 79 D CA -2.015 51.949 54.000 -0.059 0.000 0.839 79 D CB 2.367 43.133 40.800 -0.057 0.000 1.079 79 D HN -0.028 nan 8.370 nan 0.000 0.521 80 P HA 0.164 nan 4.420 nan 0.000 0.231 80 P C 0.279 177.590 177.300 0.019 0.000 1.756 80 P CA -0.195 62.904 63.100 -0.001 0.000 0.990 80 P CB -0.047 31.655 31.700 0.003 0.000 1.973 81 G N 2.431 111.236 108.800 0.009 0.000 2.629 81 G HA2 -0.316 3.644 3.960 0.000 0.000 0.334 81 G HA3 -0.316 3.644 3.960 0.000 0.000 0.334 81 G C 0.440 175.369 174.900 0.049 0.000 0.208 81 G CA -0.070 45.047 45.100 0.028 0.000 1.166 81 G HN 0.428 nan 8.290 nan 0.000 0.475 82 K N 2.342 122.748 120.400 0.010 0.000 1.882 82 K HA 0.245 4.565 4.320 0.000 0.000 0.205 82 K C 1.423 178.040 176.600 0.029 0.000 1.100 82 K CA 0.747 57.023 56.287 -0.020 0.000 1.350 82 K CB -1.017 31.384 32.500 -0.166 0.000 0.997 82 K HN 1.742 nan 8.250 nan 0.000 0.251 83 G N 2.121 110.986 108.800 0.108 0.000 2.796 83 G HA2 -0.243 3.717 3.960 0.000 0.000 0.571 83 G HA3 -0.243 3.717 3.960 0.000 0.000 0.571 83 G C -0.477 174.404 174.900 -0.032 0.000 1.370 83 G CA -0.501 44.645 45.100 0.077 0.000 0.856 83 G HN 0.476 nan 8.290 nan 0.000 0.538 84 I N 2.374 122.834 120.570 -0.184 0.000 2.328 84 I HA 0.263 4.433 4.170 0.000 0.000 0.287 84 I C -1.314 174.487 176.117 -0.525 0.000 1.012 84 I CA -2.029 58.927 61.300 -0.575 0.000 1.195 84 I CB 2.171 39.735 38.000 -0.727 0.000 1.350 84 I HN 0.351 nan 8.210 nan 0.000 0.464 85 P HA -0.060 nan 4.420 nan 0.000 0.299 85 P C -0.522 176.577 177.300 -0.335 0.000 1.515 85 P CA 0.179 63.051 63.100 -0.381 0.000 0.770 85 P CB -0.530 30.976 31.700 -0.323 0.000 1.614 86 D N -1.144 119.054 120.400 -0.336 0.000 2.506 86 D HA 0.110 4.750 4.640 0.000 0.000 0.272 86 D C 1.455 177.704 176.300 -0.084 0.000 1.214 86 D CA -0.819 53.064 54.000 -0.196 0.000 1.067 86 D CB 0.869 41.563 40.800 -0.177 0.000 1.117 86 D HN -0.243 nan 8.370 nan 0.000 0.578 87 R N -0.967 119.519 120.500 -0.024 0.000 2.153 87 R HA -0.161 4.179 4.340 0.000 0.000 0.252 87 R C 0.711 177.040 176.300 0.047 0.000 1.158 87 R CA 0.570 56.678 56.100 0.013 0.000 0.975 87 R CB -0.949 29.373 30.300 0.038 0.000 0.871 87 R HN 0.508 nan 8.270 nan 0.000 0.450 88 F N 2.102 122.012 119.950 -0.065 0.000 2.543 88 F HA -0.031 4.496 4.527 0.000 0.000 0.375 88 F C 0.768 176.561 175.800 -0.013 0.000 1.075 88 F CA 0.317 58.300 58.000 -0.028 0.000 1.225 88 F CB 0.524 39.502 39.000 -0.037 0.000 1.099 88 F HN -0.050 nan 8.300 nan 0.000 0.561 89 E N 3.871 123.551 120.200 -0.867 0.000 2.714 89 E HA 0.183 4.533 4.350 0.000 0.000 0.219 89 E C 0.954 177.058 176.600 -0.827 0.000 0.979 89 E CA -0.268 55.699 56.400 -0.722 0.000 1.092 89 E CB 0.566 30.080 29.700 -0.310 0.000 1.049 89 E HN 0.830 nan 8.360 nan 0.000 0.487 90 G N 1.609 109.506 108.800 -1.504 0.000 2.583 90 G HA2 0.028 3.988 3.960 0.000 0.000 0.275 90 G HA3 0.028 3.988 3.960 0.000 0.000 0.275 90 G C -0.066 174.713 174.900 -0.202 0.000 1.342 90 G CA -0.365 44.440 45.100 -0.491 0.000 1.030 90 G HN -0.022 nan 8.290 nan 0.000 0.520 91 K N -1.110 119.295 120.400 0.009 0.000 2.298 91 K HA 0.446 4.766 4.320 0.000 0.000 0.280 91 K C -0.121 176.487 176.600 0.013 0.000 1.032 91 K CA -0.317 55.945 56.287 -0.041 0.000 0.958 91 K CB 1.001 33.434 32.500 -0.113 0.000 0.978 91 K HN 0.623 nan 8.250 nan 0.000 0.472 92 V N 1.270 121.127 119.914 -0.095 0.000 3.232 92 V HA 0.729 4.849 4.120 0.000 0.000 0.303 92 V C -1.818 174.107 176.094 -0.282 0.000 1.311 92 V CA -0.830 61.434 62.300 -0.061 0.000 1.061 92 V CB 1.851 33.750 31.823 0.127 0.000 1.085 92 V HN 0.551 nan 8.190 nan 0.000 0.447 93 V N 2.267 122.098 119.914 -0.138 0.000 2.531 93 V HA 0.900 5.020 4.120 0.000 0.000 0.301 93 V C -0.197 175.904 176.094 0.011 0.000 1.034 93 V CA 0.602 62.810 62.300 -0.154 0.000 0.865 93 V CB 1.721 33.527 31.823 -0.028 0.000 0.995 93 V HN 1.917 nan 8.190 nan 0.000 0.424 94 S N 6.556 122.259 115.700 0.005 0.000 2.509 94 S HA 0.813 5.283 4.470 0.000 0.000 0.297 94 S C -0.482 174.184 174.600 0.110 0.000 1.118 94 S CA -0.852 57.408 58.200 0.100 0.000 1.074 94 S CB 1.739 65.036 63.200 0.162 0.000 1.038 94 S HN 1.156 nan 8.310 nan 0.000 0.498 95 R N 1.051 121.612 120.500 0.103 0.000 2.621 95 R HA 0.433 4.773 4.340 0.000 0.000 0.284 95 R C -1.535 174.794 176.300 0.048 0.000 0.998 95 R CA -0.597 55.554 56.100 0.084 0.000 0.895 95 R CB 1.519 31.911 30.300 0.154 0.000 1.195 95 R HN 0.797 nan 8.270 nan 0.000 0.450 96 K N 3.601 124.021 120.400 0.033 0.000 2.354 96 K HA 0.160 4.480 4.320 0.000 0.000 0.257 96 K C -1.102 175.507 176.600 0.015 0.000 1.062 96 K CA -0.586 55.727 56.287 0.043 0.000 0.971 96 K CB 0.768 33.295 32.500 0.045 0.000 1.305 96 K HN 0.534 nan 8.250 nan 0.000 0.449 97 D N 2.431 122.791 120.400 -0.066 0.000 2.389 97 D HA 0.149 4.789 4.640 0.000 0.000 0.247 97 D C -0.739 175.494 176.300 -0.113 0.000 1.128 97 D CA 0.131 54.002 54.000 -0.216 0.000 0.884 97 D CB 1.558 41.987 40.800 -0.618 0.000 1.194 97 D HN 0.145 nan 8.370 nan 0.000 0.441 98 V N 3.934 123.951 119.914 0.171 0.000 2.610 98 V HA 0.172 4.292 4.120 0.000 0.000 0.298 98 V C -0.621 175.777 176.094 0.507 0.000 1.067 98 V CA -0.885 61.676 62.300 0.434 0.000 0.894 98 V CB 1.984 33.950 31.823 0.238 0.000 1.015 98 V HN 0.304 nan 8.190 nan 0.000 0.432 99 L N 4.668 126.254 121.223 0.606 0.000 2.296 99 L HA 0.658 4.998 4.340 0.000 0.000 0.286 99 L C -0.331 176.696 176.870 0.261 0.000 1.023 99 L CA 0.257 55.288 54.840 0.318 0.000 0.812 99 L CB 1.466 43.571 42.059 0.078 0.000 1.223 99 L HN 0.669 nan 8.230 nan 0.000 0.421 100 N N 4.783 123.595 118.700 0.186 0.000 2.443 100 N HA 0.363 5.103 4.740 0.000 0.000 0.269 100 N C -1.765 173.820 175.510 0.123 0.000 0.985 100 N CA -0.228 52.918 53.050 0.161 0.000 0.921 100 N CB 1.486 40.044 38.487 0.119 0.000 1.195 100 N HN 0.824 nan 8.380 nan 0.000 0.492 101 Q N 2.064 121.937 119.800 0.123 0.000 2.284 101 Q HA 0.266 4.606 4.340 0.000 0.000 0.269 101 Q C -1.323 174.719 176.000 0.069 0.000 1.026 101 Q CA -0.640 55.217 55.803 0.090 0.000 0.831 101 Q CB 1.123 29.925 28.738 0.106 0.000 1.322 101 Q HN 0.538 nan 8.270 nan 0.000 0.419 102 S N 4.722 120.450 115.700 0.046 0.000 2.681 102 S HA 0.358 4.828 4.470 0.000 0.000 0.313 102 S C 0.286 174.880 174.600 -0.010 0.000 1.137 102 S CA -0.638 57.582 58.200 0.032 0.000 1.045 102 S CB -0.884 62.337 63.200 0.035 0.000 1.208 102 S HN 0.555 nan 8.310 nan 0.000 0.523 103 I N -0.348 120.186 120.570 -0.059 0.000 2.677 103 I HA 0.729 4.899 4.170 0.000 0.000 0.305 103 I C 0.051 176.049 176.117 -0.199 0.000 0.988 103 I CA -0.409 60.785 61.300 -0.175 0.000 1.260 103 I CB 1.735 39.524 38.000 -0.351 0.000 1.410 103 I HN 0.324 nan 8.210 nan 0.000 0.523 104 S N 4.935 120.504 115.700 -0.218 0.000 2.718 104 S HA 0.528 4.998 4.470 0.000 0.000 0.294 104 S C -0.761 173.739 174.600 -0.165 0.000 1.157 104 S CA -0.586 57.541 58.200 -0.122 0.000 1.121 104 S CB -0.260 62.918 63.200 -0.037 0.000 1.015 104 S HN 0.450 nan 8.310 nan 0.000 0.479 105 F N 3.567 123.527 119.950 0.018 0.000 2.571 105 F HA 0.090 4.617 4.527 0.000 0.000 0.390 105 F C 1.742 177.519 175.800 -0.038 0.000 1.043 105 F CA 0.340 58.331 58.000 -0.016 0.000 1.164 105 F CB 0.474 39.440 39.000 -0.056 0.000 1.049 105 F HN 0.458 nan 8.300 nan 0.000 0.552 106 T N 3.882 118.511 114.554 0.124 0.000 2.888 106 T HA 0.451 4.801 4.350 0.000 0.000 0.301 106 T C 0.539 175.273 174.700 0.055 0.000 1.001 106 T CA -0.756 61.383 62.100 0.064 0.000 1.147 106 T CB 0.400 69.293 68.868 0.043 0.000 0.931 106 T HN 0.814 nan 8.240 nan 0.000 0.541 107 A N 3.670 126.506 122.820 0.026 0.000 2.645 107 A HA 0.402 4.722 4.320 0.000 0.000 0.233 107 A C 1.776 179.365 177.584 0.008 0.000 1.100 107 A CA 0.283 52.324 52.037 0.008 0.000 0.793 107 A CB -1.157 17.844 19.000 0.002 0.000 1.028 107 A HN 2.357 nan 8.150 nan 0.000 0.516 108 G N 0.291 109.088 108.800 -0.004 0.000 2.458 108 G HA2 -0.114 3.846 3.960 0.000 0.000 0.300 108 G HA3 -0.114 3.846 3.960 0.000 0.000 0.300 108 G C 0.221 175.127 174.900 0.010 0.000 0.870 108 G CA 1.308 46.407 45.100 -0.001 0.000 0.987 108 G HN 1.636 nan 8.290 nan 0.000 0.503 109 Q N -1.038 118.772 119.800 0.016 0.000 2.352 109 Q HA 0.470 4.810 4.340 0.000 0.000 0.270 109 Q C -1.820 174.202 176.000 0.036 0.000 1.006 109 Q CA -1.207 54.615 55.803 0.031 0.000 0.880 109 Q CB 1.463 30.223 28.738 0.037 0.000 1.392 109 Q HN 0.058 nan 8.270 nan 0.000 0.401 110 D N 1.924 122.352 120.400 0.046 0.000 2.304 110 D HA 0.376 5.016 4.640 0.000 0.000 0.247 110 D C -0.582 175.779 176.300 0.102 0.000 1.089 110 D CA 0.169 54.184 54.000 0.024 0.000 0.910 110 D CB 1.566 42.372 40.800 0.010 0.000 1.199 110 D HN 0.436 nan 8.370 nan 0.000 0.426 111 T N 1.506 116.081 114.554 0.035 0.000 2.829 111 T HA 0.447 4.797 4.350 0.000 0.000 0.280 111 T C -0.584 174.145 174.700 0.048 0.000 0.999 111 T CA -0.465 61.729 62.100 0.156 0.000 0.983 111 T CB 0.405 69.442 68.868 0.281 0.000 0.968 111 T HN 0.055 nan 8.240 nan 0.000 0.446 112 F N 2.834 122.850 119.950 0.111 0.000 2.426 112 F HA 0.562 5.089 4.527 0.000 0.000 0.348 112 F C 0.187 176.137 175.800 0.250 0.000 1.124 112 F CA -1.122 56.973 58.000 0.159 0.000 1.008 112 F CB 0.948 40.086 39.000 0.230 0.000 1.139 112 F HN 0.313 nan 8.300 nan 0.000 0.452 113 I N 5.262 125.947 120.570 0.191 0.000 2.378 113 I HA 0.348 4.518 4.170 0.000 0.000 0.291 113 I C -0.797 175.360 176.117 0.066 0.000 0.992 113 I CA -0.655 60.747 61.300 0.171 0.000 1.154 113 I CB 1.567 39.559 38.000 -0.015 0.000 1.315 113 I HN 0.341 nan 8.210 nan 0.000 0.448 114 L N 7.053 128.345 121.223 0.115 0.000 2.287 114 L HA 0.467 4.807 4.340 0.000 0.000 0.287 114 L C -0.666 176.248 176.870 0.073 0.000 1.022 114 L CA -0.727 54.098 54.840 -0.025 0.000 0.814 114 L CB 1.769 43.719 42.059 -0.182 0.000 1.217 114 L HN 0.454 nan 8.230 nan 0.000 0.420 115 I N 3.551 124.097 120.570 -0.041 0.000 2.307 115 I HA 0.439 4.609 4.170 0.000 0.000 0.287 115 I C 0.318 176.364 176.117 -0.119 0.000 1.054 115 I CA 0.291 61.574 61.300 -0.029 0.000 1.218 115 I CB 1.293 39.221 38.000 -0.119 0.000 1.398 115 I HN 0.604 nan 8.210 nan 0.000 0.475 116 A N 8.415 131.164 122.820 -0.118 0.000 2.356 116 A HA 0.830 5.150 4.320 0.000 0.000 0.323 116 A C -2.307 174.994 177.584 -0.472 0.000 1.119 116 A CA -1.527 50.277 52.037 -0.388 0.000 0.790 116 A CB 0.968 19.593 19.000 -0.624 0.000 1.273 116 A HN 0.479 nan 8.150 nan 0.000 0.452 117 P HA 0.022 nan 4.420 nan 0.000 0.262 117 P C -0.019 177.106 177.300 -0.292 0.000 1.647 117 P CA 0.500 63.117 63.100 -0.806 0.000 0.865 117 P CB -1.071 30.149 31.700 -0.800 0.000 1.834 118 T N -2.030 112.431 114.554 -0.154 0.000 2.801 118 T HA 0.455 4.805 4.350 0.000 0.000 0.306 118 T C -2.771 172.052 174.700 0.205 0.000 1.020 118 T CA -2.931 59.186 62.100 0.027 0.000 0.948 118 T CB 0.714 69.661 68.868 0.131 0.000 0.962 118 T HN -0.100 nan 8.240 nan 0.000 0.465 119 P HA 0.213 nan 4.420 nan 0.000 0.269 119 P C 1.393 178.742 177.300 0.082 0.000 1.205 119 P CA 1.293 64.395 63.100 0.004 0.000 0.780 119 P CB 0.067 31.553 31.700 -0.356 0.000 0.858 120 G N -0.114 108.872 108.800 0.310 0.000 2.507 120 G HA2 -0.265 3.695 3.960 0.000 0.000 0.240 120 G HA3 -0.265 3.695 3.960 0.000 0.000 0.240 120 G C 0.039 175.286 174.900 0.578 0.000 1.119 120 G CA 0.334 45.736 45.100 0.505 0.000 0.664 120 G HN 0.579 nan 8.290 nan 0.000 0.516 121 V N 1.754 121.905 119.914 0.394 0.000 2.370 121 V HA 0.674 4.794 4.120 0.000 0.000 0.279 121 V C 1.516 177.620 176.094 0.016 0.000 1.029 121 V CA 0.376 62.735 62.300 0.099 0.000 0.870 121 V CB 0.890 32.655 31.823 -0.097 0.000 0.984 121 V HN 0.852 nan 8.190 nan 0.000 0.451 122 A N 5.464 127.971 122.820 -0.523 0.000 1.834 122 A HA -0.009 4.311 4.320 0.000 0.000 0.216 122 A C 0.747 178.256 177.584 -0.126 0.000 1.203 122 A CA 2.115 53.642 52.037 -0.851 0.000 0.621 122 A CB -0.284 18.223 19.000 -0.822 0.000 0.841 122 A HN 1.086 nan 8.150 nan 0.000 0.446 123 Y N -6.044 114.122 120.300 -0.224 0.000 2.677 123 Y HA 0.667 5.217 4.550 0.000 0.000 0.334 123 Y C -1.521 174.334 175.900 -0.074 0.000 1.154 123 Y CA -2.392 55.690 58.100 -0.029 0.000 1.070 123 Y CB 0.392 38.827 38.460 -0.041 0.000 1.294 123 Y HN 0.183 nan 8.280 nan 0.000 0.475 124 W N 1.434 122.832 121.300 0.164 0.000 2.736 124 W HA 0.745 5.405 4.660 0.000 0.000 0.335 124 W C -0.648 176.099 176.519 0.380 0.000 1.059 124 W CA -0.439 56.990 57.345 0.141 0.000 1.226 124 W CB 2.299 31.814 29.460 0.091 0.000 1.416 124 W HN 0.815 nan 8.180 nan 0.000 0.505 125 S N 1.149 117.211 115.700 0.603 0.000 2.740 125 S HA 1.000 5.470 4.470 0.000 0.000 0.300 125 S C -0.770 174.074 174.600 0.405 0.000 1.147 125 S CA -0.638 57.928 58.200 0.609 0.000 0.871 125 S CB 2.276 65.753 63.200 0.462 0.000 1.173 125 S HN 1.288 nan 8.310 nan 0.000 0.510 126 A N 0.529 123.433 122.820 0.140 0.000 2.581 126 A HA 0.715 5.035 4.320 0.000 0.000 0.294 126 A C -0.777 176.773 177.584 -0.058 0.000 1.035 126 A CA -0.413 51.474 52.037 -0.250 0.000 0.684 126 A CB 0.603 18.892 19.000 -1.186 0.000 1.282 126 A HN 1.900 nan 8.150 nan 0.000 0.417 127 S N -0.138 115.519 115.700 -0.072 0.000 2.536 127 S HA 0.899 5.369 4.470 0.000 0.000 0.298 127 S C -0.205 174.387 174.600 -0.014 0.000 1.083 127 S CA -0.149 58.071 58.200 0.033 0.000 0.995 127 S CB 1.401 64.629 63.200 0.046 0.000 1.058 127 S HN 2.194 nan 8.310 nan 0.000 0.488 128 V N -2.623 117.325 119.914 0.057 0.000 3.078 128 V HA 0.746 4.866 4.120 0.000 0.000 0.311 128 V C -3.342 172.784 176.094 0.054 0.000 1.138 128 V CA -3.098 59.214 62.300 0.019 0.000 1.007 128 V CB 1.041 32.851 31.823 -0.022 0.000 1.045 128 V HN 0.646 nan 8.190 nan 0.000 0.432 129 P HA 0.216 nan 4.420 nan 0.000 0.262 129 P C 0.251 177.586 177.300 0.058 0.000 1.182 129 P CA 0.893 64.017 63.100 0.041 0.000 0.761 129 P CB 0.245 31.965 31.700 0.033 0.000 0.795 130 A N 4.385 127.233 122.820 0.046 0.000 2.622 130 A HA 0.239 4.559 4.320 0.000 0.000 0.236 130 A C 1.677 179.298 177.584 0.061 0.000 1.003 130 A CA 0.933 52.996 52.037 0.043 0.000 0.781 130 A CB -1.325 17.691 19.000 0.026 0.000 0.902 130 A HN 0.968 nan 8.150 nan 0.000 0.496 131 G N 1.731 110.570 108.800 0.065 0.000 2.168 131 G HA2 -0.118 3.842 3.960 0.000 0.000 0.257 131 G HA3 -0.118 3.842 3.960 0.000 0.000 0.257 131 G C 0.545 175.548 174.900 0.172 0.000 0.997 131 G CA 1.531 46.690 45.100 0.098 0.000 0.708 131 G HN 2.499 nan 8.290 nan 0.000 0.520 132 T N -2.970 111.688 114.554 0.173 0.000 2.883 132 T HA 0.839 5.189 4.350 0.000 0.000 0.284 132 T C -0.420 174.432 174.700 0.253 0.000 1.041 132 T CA -1.029 61.232 62.100 0.268 0.000 1.007 132 T CB 2.325 71.290 68.868 0.162 0.000 1.220 132 T HN 0.364 nan 8.240 nan 0.000 0.552 133 F N 0.062 120.033 119.950 0.034 0.000 2.611 133 F HA 0.665 5.192 4.527 0.000 0.000 0.324 133 F C -2.350 173.284 175.800 -0.276 0.000 1.061 133 F CA -2.462 55.442 58.000 -0.159 0.000 0.954 133 F CB 1.097 40.100 39.000 0.005 0.000 1.301 133 F HN 0.378 nan 8.300 nan 0.000 0.482 134 P HA 0.146 nan 4.420 nan 0.000 0.267 134 P C -0.564 176.769 177.300 0.054 0.000 1.195 134 P CA 0.401 63.355 63.100 -0.244 0.000 0.773 134 P CB 0.439 31.922 31.700 -0.362 0.000 0.837 135 T N -3.290 111.300 114.554 0.061 0.000 2.731 135 T HA 0.260 4.610 4.350 0.000 0.000 0.300 135 T C 1.062 175.838 174.700 0.126 0.000 1.283 135 T CA -0.369 61.802 62.100 0.118 0.000 1.005 135 T CB 0.369 69.275 68.868 0.063 0.000 1.420 135 T HN 0.093 nan 8.240 nan 0.000 0.503 136 S N 0.832 116.590 115.700 0.097 0.000 2.408 136 S HA -0.260 4.210 4.470 0.000 0.000 0.241 136 S C 2.408 177.048 174.600 0.066 0.000 1.080 136 S CA 1.946 60.191 58.200 0.076 0.000 1.109 136 S CB -1.344 61.880 63.200 0.040 0.000 0.966 136 S HN 1.108 nan 8.310 nan 0.000 0.449 137 A N 1.604 124.447 122.820 0.038 0.000 1.902 137 A HA -0.002 4.318 4.320 0.000 0.000 0.217 137 A C 1.657 179.235 177.584 -0.011 0.000 1.181 137 A CA 1.561 53.605 52.037 0.012 0.000 0.623 137 A CB -1.382 17.617 19.000 -0.001 0.000 0.818 137 A HN 0.659 nan 8.150 nan 0.000 0.443 138 T N -1.703 112.824 114.554 -0.044 0.000 2.899 138 T HA 0.500 4.850 4.350 0.000 0.000 0.295 138 T C -0.226 174.396 174.700 -0.130 0.000 1.033 138 T CA 0.029 62.038 62.100 -0.152 0.000 1.084 138 T CB 1.175 69.858 68.868 -0.308 0.000 0.979 138 T HN 0.176 nan 8.240 nan 0.000 0.532 139 T N 2.111 116.547 114.554 -0.197 0.000 2.921 139 T HA 0.492 4.842 4.350 0.000 0.000 0.297 139 T C -0.883 173.731 174.700 -0.143 0.000 1.013 139 T CA -0.541 61.525 62.100 -0.058 0.000 0.990 139 T CB 0.696 69.582 68.868 0.031 0.000 1.023 139 T HN 0.516 nan 8.240 nan 0.000 0.447 140 F N 3.079 123.100 119.950 0.119 0.000 2.404 140 F HA 0.434 4.961 4.527 0.000 0.000 0.345 140 F C 1.046 177.046 175.800 0.333 0.000 1.110 140 F CA -0.647 57.478 58.000 0.208 0.000 1.130 140 F CB 0.964 40.123 39.000 0.266 0.000 1.129 140 F HN 0.392 nan 8.300 nan 0.000 0.500 141 N N 4.364 123.260 118.700 0.326 0.000 2.443 141 N HA 0.494 5.234 4.740 0.000 0.000 0.293 141 N C -2.895 172.502 175.510 -0.189 0.000 1.159 141 N CA -1.539 51.562 53.050 0.086 0.000 0.904 141 N CB 1.896 40.369 38.487 -0.023 0.000 1.214 141 N HN 0.211 nan 8.380 nan 0.000 0.513 142 P HA 0.355 nan 4.420 nan 0.000 0.295 142 P C -1.056 175.788 177.300 -0.760 0.000 1.319 142 P CA -0.547 61.911 63.100 -1.069 0.000 0.940 142 P CB 1.930 32.602 31.700 -1.714 0.000 1.192 143 V N 3.035 122.418 119.914 -0.886 0.000 2.350 143 V HA 0.233 4.353 4.120 0.000 0.000 0.285 143 V C 0.173 175.890 176.094 -0.629 0.000 1.014 143 V CA -0.493 61.347 62.300 -0.768 0.000 0.831 143 V CB 0.475 31.582 31.823 -1.193 0.000 1.000 143 V HN 0.525 nan 8.190 nan 0.000 0.433 144 N N 3.339 121.792 118.700 -0.413 0.000 2.445 144 N HA 0.447 5.187 4.740 0.000 0.000 0.264 144 N C -0.704 174.732 175.510 -0.124 0.000 1.227 144 N CA -0.439 52.474 53.050 -0.229 0.000 0.963 144 N CB 0.458 38.879 38.487 -0.110 0.000 1.188 144 N HN 0.521 nan 8.380 nan 0.000 0.491 145 Y N 0.397 120.744 120.300 0.077 0.000 2.301 145 Y HA 0.230 4.780 4.550 0.000 0.000 0.328 145 Y C -1.504 174.471 175.900 0.125 0.000 1.242 145 Y CA -1.597 56.576 58.100 0.121 0.000 1.323 145 Y CB 0.443 39.006 38.460 0.172 0.000 1.266 145 Y HN 0.420 nan 8.280 nan 0.000 0.527 146 P HA -0.038 nan 4.420 nan 0.000 0.265 146 P C 0.335 177.746 177.300 0.184 0.000 1.187 146 P CA 1.017 64.224 63.100 0.179 0.000 0.766 146 P CB 0.587 32.374 31.700 0.144 0.000 0.820 147 G N 2.545 111.436 108.800 0.152 0.000 2.246 147 G HA2 -0.332 3.628 3.960 0.000 0.000 0.273 147 G HA3 -0.332 3.628 3.960 0.000 0.000 0.273 147 G C 0.272 175.272 174.900 0.166 0.000 1.055 147 G CA 0.194 45.371 45.100 0.128 0.000 0.851 147 G HN 0.554 nan 8.290 nan 0.000 0.500 148 F N 1.442 121.455 119.950 0.104 0.000 2.095 148 F HA -0.159 4.368 4.527 0.000 0.000 0.298 148 F C 2.793 178.690 175.800 0.161 0.000 1.104 148 F CA 2.906 61.018 58.000 0.186 0.000 1.232 148 F CB -0.286 38.802 39.000 0.147 0.000 0.987 148 F HN 0.347 nan 8.300 nan 0.000 0.475 149 T N -2.529 112.232 114.554 0.345 0.000 2.881 149 T HA -0.162 4.188 4.350 0.000 0.000 0.270 149 T C 1.973 176.665 174.700 -0.013 0.000 1.068 149 T CA 1.412 63.627 62.100 0.191 0.000 1.131 149 T CB -0.837 68.139 68.868 0.181 0.000 0.871 149 T HN 0.275 nan 8.240 nan 0.000 0.479 150 S N 0.694 116.361 115.700 -0.055 0.000 2.481 150 S HA 0.196 4.666 4.470 0.000 0.000 0.231 150 S C 1.864 176.293 174.600 -0.284 0.000 0.996 150 S CA 0.624 58.750 58.200 -0.122 0.000 0.942 150 S CB -0.202 62.953 63.200 -0.076 0.000 0.768 150 S HN 0.381 nan 8.310 nan 0.000 0.520 151 M N -0.467 118.829 119.600 -0.507 0.000 2.691 151 M HA 0.309 4.789 4.480 0.000 0.000 0.261 151 M C 0.066 175.667 176.300 -1.166 0.000 1.227 151 M CA 0.976 55.671 55.300 -1.008 0.000 1.197 151 M CB -0.392 31.252 32.600 -1.593 0.000 1.294 151 M HN 0.262 nan 8.290 nan 0.000 0.508 152 F N 0.785 120.478 119.950 -0.429 0.000 2.908 152 F HA 0.514 5.041 4.527 0.000 0.000 0.328 152 F C 1.366 177.050 175.800 -0.193 0.000 1.211 152 F CA -0.339 57.430 58.000 -0.385 0.000 1.291 152 F CB -0.586 38.021 39.000 -0.655 0.000 0.962 152 F HN 0.290 nan 8.300 nan 0.000 0.505 153 G N 1.317 110.095 108.800 -0.037 0.000 2.606 153 G HA2 -0.321 3.639 3.960 0.000 0.000 0.285 153 G HA3 -0.321 3.639 3.960 0.000 0.000 0.285 153 G C 0.801 175.776 174.900 0.124 0.000 1.311 153 G CA 0.515 45.637 45.100 0.036 0.000 0.922 153 G HN 0.377 nan 8.290 nan 0.000 0.559 154 T N -1.495 113.119 114.554 0.100 0.000 3.044 154 T HA 0.490 4.840 4.350 0.000 0.000 0.260 154 T C 0.815 175.576 174.700 0.103 0.000 1.019 154 T CA 1.266 63.432 62.100 0.111 0.000 0.921 154 T CB 0.183 69.094 68.868 0.072 0.000 1.053 154 T HN 1.723 nan 8.240 nan 0.000 0.533 155 T N -0.804 113.811 114.554 0.101 0.000 2.912 155 T HA 0.464 4.814 4.350 0.000 0.000 0.299 155 T C 1.304 176.065 174.700 0.103 0.000 1.052 155 T CA 0.015 62.168 62.100 0.089 0.000 0.996 155 T CB 2.009 70.914 68.868 0.063 0.000 1.070 155 T HN -0.019 nan 8.240 nan 0.000 0.465 156 S N 1.483 117.243 115.700 0.100 0.000 2.441 156 S HA -0.167 4.303 4.470 0.000 0.000 0.242 156 S C 1.598 176.254 174.600 0.093 0.000 1.018 156 S CA 1.688 59.952 58.200 0.106 0.000 0.988 156 S CB -1.341 61.916 63.200 0.094 0.000 0.778 156 S HN 1.215 nan 8.310 nan 0.000 0.498 157 T N -0.657 113.943 114.554 0.076 0.000 3.244 157 T HA 0.395 4.745 4.350 0.000 0.000 0.254 157 T C 0.470 175.206 174.700 0.059 0.000 1.024 157 T CA 0.031 62.170 62.100 0.065 0.000 0.920 157 T CB -0.263 68.635 68.868 0.051 0.000 1.042 157 T HN 0.520 nan 8.240 nan 0.000 0.572 158 S N 0.016 115.757 115.700 0.069 0.000 2.472 158 S HA 0.469 4.939 4.470 0.000 0.000 0.191 158 S C 0.835 175.477 174.600 0.070 0.000 1.244 158 S CA -1.017 57.216 58.200 0.055 0.000 1.227 158 S CB 0.549 63.773 63.200 0.040 0.000 1.381 158 S HN 0.150 nan 8.310 nan 0.000 0.394 159 R N 1.590 122.146 120.500 0.093 0.000 2.121 159 R HA 0.179 4.519 4.340 0.000 0.000 0.206 159 R C 1.954 178.331 176.300 0.128 0.000 1.094 159 R CA 1.273 57.464 56.100 0.153 0.000 1.055 159 R CB -1.364 29.021 30.300 0.142 0.000 0.964 159 R HN 0.675 nan 8.270 nan 0.000 0.473 160 S N 1.510 117.264 115.700 0.090 0.000 2.795 160 S HA -0.058 4.412 4.470 0.000 0.000 0.236 160 S C 0.670 175.276 174.600 0.010 0.000 0.973 160 S CA 0.725 58.962 58.200 0.061 0.000 0.982 160 S CB -0.195 63.042 63.200 0.062 0.000 0.786 160 S HN 0.051 nan 8.310 nan 0.000 0.538 161 D N 1.589 121.981 120.400 -0.013 0.000 2.103 161 D HA -0.014 4.626 4.640 0.000 0.000 0.199 161 D C 2.304 178.552 176.300 -0.086 0.000 0.978 161 D CA 1.132 55.105 54.000 -0.046 0.000 0.829 161 D CB -0.042 40.730 40.800 -0.047 0.000 0.981 161 D HN 0.402 nan 8.370 nan 0.000 0.464 162 Q N -0.257 119.453 119.800 -0.151 0.000 2.259 162 Q HA 0.130 4.470 4.340 0.000 0.000 0.201 162 Q C 0.418 176.317 176.000 -0.167 0.000 0.938 162 Q CA 0.412 56.104 55.803 -0.185 0.000 0.872 162 Q CB 0.969 29.534 28.738 -0.289 0.000 0.971 162 Q HN 0.237 nan 8.270 nan 0.000 0.494 163 V N -1.263 118.539 119.914 -0.187 0.000 2.841 163 V HA 0.504 4.624 4.120 0.000 0.000 0.310 163 V C 0.731 176.826 176.094 0.001 0.000 1.090 163 V CA -0.205 62.029 62.300 -0.110 0.000 0.930 163 V CB 1.867 33.544 31.823 -0.245 0.000 1.014 163 V HN 0.116 nan 8.190 nan 0.000 0.425 164 S N 1.961 117.686 115.700 0.041 0.000 2.468 164 S HA 0.270 4.740 4.470 0.000 0.000 0.226 164 S C 0.736 175.418 174.600 0.138 0.000 1.051 164 S CA 0.447 58.689 58.200 0.071 0.000 0.943 164 S CB -0.006 63.211 63.200 0.027 0.000 0.810 164 S HN 0.953 nan 8.310 nan 0.000 0.509 165 S N 0.786 116.562 115.700 0.127 0.000 2.599 165 S HA 0.820 5.290 4.470 0.000 0.000 0.287 165 S C -0.922 173.892 174.600 0.355 0.000 1.105 165 S CA -0.961 57.352 58.200 0.187 0.000 0.899 165 S CB 1.699 64.830 63.200 -0.116 0.000 1.100 165 S HN 0.631 nan 8.310 nan 0.000 0.482 166 F N -0.626 119.410 119.950 0.144 0.000 2.685 166 F HA 0.887 5.414 4.527 0.000 0.000 0.315 166 F C -1.156 174.762 175.800 0.196 0.000 1.126 166 F CA -1.342 56.719 58.000 0.102 0.000 0.950 166 F CB 1.563 40.538 39.000 -0.043 0.000 1.360 166 F HN 0.687 nan 8.300 nan 0.000 0.469 167 R N 1.465 121.932 120.500 -0.054 0.000 2.522 167 R HA 0.416 4.756 4.340 0.000 0.000 0.273 167 R C -2.544 173.723 176.300 -0.054 0.000 1.133 167 R CA -0.801 55.200 56.100 -0.165 0.000 0.969 167 R CB 0.892 31.070 30.300 -0.202 0.000 1.235 167 R HN 0.800 nan 8.270 nan 0.000 0.433 168 Y N 1.590 121.894 120.300 0.007 0.000 2.346 168 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 168 Y C 1.182 177.165 175.900 0.138 0.000 1.178 168 Y CA 0.982 59.124 58.100 0.070 0.000 1.331 168 Y CB 1.901 40.405 38.460 0.072 0.000 1.253 168 Y HN 0.919 nan 8.280 nan 0.000 0.529 169 A N 1.589 124.590 122.820 0.302 0.000 1.970 169 A HA 0.253 4.573 4.320 0.000 0.000 0.204 169 A C 0.567 178.299 177.584 0.247 0.000 1.325 169 A CA 0.902 53.106 52.037 0.279 0.000 0.767 169 A CB -0.253 18.855 19.000 0.180 0.000 0.949 169 A HN 0.605 nan 8.150 nan 0.000 0.481 170 S N -2.177 113.617 115.700 0.157 0.000 2.794 170 S HA 0.788 5.258 4.470 0.000 0.000 0.299 170 S C -0.733 173.857 174.600 -0.016 0.000 1.179 170 S CA -0.469 57.742 58.200 0.019 0.000 0.838 170 S CB 1.489 64.653 63.200 -0.060 0.000 1.206 170 S HN 0.636 nan 8.310 nan 0.000 0.523 171 M N 1.930 121.424 119.600 -0.176 0.000 2.437 171 M HA 0.365 4.845 4.480 0.000 0.000 0.203 171 M C -2.530 173.502 176.300 -0.446 0.000 0.957 171 M CA -0.174 54.974 55.300 -0.252 0.000 0.872 171 M CB 1.058 33.511 32.600 -0.246 0.000 2.556 171 M HN 0.873 nan 8.290 nan 0.000 0.428 172 N N 2.647 120.891 118.700 -0.760 0.000 2.321 172 N HA 0.806 5.546 4.740 0.000 0.000 0.290 172 N C -1.784 173.142 175.510 -0.974 0.000 1.212 172 N CA -0.645 51.797 53.050 -1.013 0.000 0.767 172 N CB 3.059 40.708 38.487 -1.397 0.000 1.494 172 N HN 0.433 nan 8.380 nan 0.000 0.479 173 V N -1.067 118.385 119.914 -0.769 0.000 3.049 173 V HA 0.939 5.059 4.120 0.000 0.000 0.309 173 V C -0.898 174.983 176.094 -0.355 0.000 1.148 173 V CA -0.396 61.637 62.300 -0.446 0.000 0.990 173 V CB 1.953 33.570 31.823 -0.344 0.000 1.039 173 V HN 0.823 nan 8.190 nan 0.000 0.430 174 G N 4.955 113.683 108.800 -0.121 0.000 2.731 174 G HA2 0.688 4.648 3.960 0.000 0.000 0.298 174 G HA3 0.688 4.648 3.960 0.000 0.000 0.298 174 G C -1.681 172.983 174.900 -0.394 0.000 1.424 174 G CA -0.536 44.459 45.100 -0.175 0.000 1.029 174 G HN 0.808 nan 8.290 nan 0.000 0.518 175 I N 1.788 122.049 120.570 -0.515 0.000 2.411 175 I HA 0.269 4.439 4.170 0.000 0.000 0.284 175 I C -1.151 174.666 176.117 -0.499 0.000 1.012 175 I CA -0.783 60.291 61.300 -0.377 0.000 1.119 175 I CB 1.650 39.530 38.000 -0.201 0.000 1.261 175 I HN 0.368 nan 8.210 nan 0.000 0.448 176 Y N 6.895 127.197 120.300 0.004 0.000 2.385 176 Y HA 0.405 4.955 4.550 0.000 0.000 0.341 176 Y C -2.287 173.586 175.900 -0.045 0.000 0.965 176 Y CA -2.994 55.090 58.100 -0.026 0.000 1.180 176 Y CB 0.562 39.031 38.460 0.015 0.000 1.139 176 Y HN 0.354 nan 8.280 nan 0.000 0.502 177 P HA 0.049 nan 4.420 nan 0.000 0.270 177 P C 0.652 178.020 177.300 0.114 0.000 1.223 177 P CA 0.224 63.312 63.100 -0.020 0.000 0.785 177 P CB 0.768 32.336 31.700 -0.220 0.000 0.923 178 T N -3.062 111.601 114.554 0.182 0.000 3.403 178 T HA 0.239 4.589 4.350 0.000 0.000 0.308 178 T C 0.047 174.849 174.700 0.169 0.000 0.952 178 T CA -0.227 61.962 62.100 0.149 0.000 0.970 178 T CB -0.510 68.438 68.868 0.134 0.000 1.189 178 T HN 0.166 nan 8.240 nan 0.000 0.528 179 S N 3.108 118.946 115.700 0.230 0.000 2.646 179 S HA 0.613 5.083 4.470 0.000 0.000 0.276 179 S C 0.201 174.943 174.600 0.237 0.000 1.222 179 S CA -0.831 57.517 58.200 0.247 0.000 1.014 179 S CB 0.918 64.328 63.200 0.350 0.000 0.991 179 S HN 0.822 nan 8.310 nan 0.000 0.533 180 N N 0.371 119.197 118.700 0.211 0.000 2.447 180 N HA 0.241 4.981 4.740 0.000 0.000 0.271 180 N C 0.109 175.795 175.510 0.292 0.000 1.226 180 N CA -0.823 52.344 53.050 0.194 0.000 0.980 180 N CB -0.070 38.490 38.487 0.121 0.000 1.206 180 N HN 0.495 nan 8.380 nan 0.000 0.558 181 L N -1.257 120.118 121.223 0.253 0.000 2.737 181 L HA 0.168 4.508 4.340 0.000 0.000 0.246 181 L C 1.317 178.223 176.870 0.060 0.000 1.153 181 L CA 0.450 55.469 54.840 0.299 0.000 0.920 181 L CB -0.704 41.500 42.059 0.242 0.000 1.090 181 L HN 0.655 nan 8.230 nan 0.000 0.430 182 M N 0.035 119.648 119.600 0.022 0.000 2.340 182 M HA 0.053 4.533 4.480 0.000 0.000 0.345 182 M C 1.055 177.301 176.300 -0.090 0.000 1.008 182 M CA 0.265 55.529 55.300 -0.059 0.000 0.987 182 M CB 0.473 33.065 32.600 -0.012 0.000 1.598 182 M HN 0.347 nan 8.290 nan 0.000 0.569 183 Q N -0.171 119.588 119.800 -0.068 0.000 2.215 183 Q HA 0.205 4.545 4.340 0.000 0.000 0.257 183 Q C 0.390 176.366 176.000 -0.041 0.000 0.792 183 Q CA -0.417 55.360 55.803 -0.043 0.000 0.958 183 Q CB -0.169 28.594 28.738 0.041 0.000 1.158 183 Q HN 0.439 nan 8.270 nan 0.000 0.490 184 F N 1.841 121.812 119.950 0.034 0.000 2.239 184 F HA 0.767 5.294 4.527 0.000 0.000 0.288 184 F C 0.138 175.930 175.800 -0.014 0.000 1.225 184 F CA -0.239 57.768 58.000 0.011 0.000 1.162 184 F CB 0.372 39.458 39.000 0.144 0.000 1.484 184 F HN 0.119 nan 8.300 nan 0.000 0.512 185 A N -0.510 122.509 122.820 0.332 0.000 2.546 185 A HA 0.540 4.860 4.320 0.000 0.000 0.303 185 A C -0.399 177.253 177.584 0.113 0.000 0.919 185 A CA -0.339 51.801 52.037 0.170 0.000 0.603 185 A CB -0.501 18.470 19.000 -0.050 0.000 1.374 185 A HN 2.908 nan 8.150 nan 0.000 0.442 186 G N -0.835 108.021 108.800 0.093 0.000 2.498 186 G HA2 0.598 4.558 3.960 0.000 0.000 0.651 186 G HA3 0.598 4.558 3.960 0.000 0.000 0.651 186 G C -0.254 174.699 174.900 0.088 0.000 1.284 186 G CA 0.224 45.337 45.100 0.023 0.000 0.950 186 G HN 2.819 nan 8.290 nan 0.000 0.511 187 S N -1.307 114.414 115.700 0.035 0.000 2.546 187 S HA 0.785 5.255 4.470 0.000 0.000 0.274 187 S C -0.602 174.008 174.600 0.015 0.000 1.121 187 S CA -0.886 57.338 58.200 0.039 0.000 0.887 187 S CB 2.157 65.350 63.200 -0.012 0.000 1.094 187 S HN 1.013 nan 8.310 nan 0.000 0.474 188 I N 2.197 122.784 120.570 0.028 0.000 2.354 188 I HA 0.524 4.694 4.170 0.000 0.000 0.292 188 I C -0.070 176.104 176.117 0.096 0.000 0.989 188 I CA -0.203 61.118 61.300 0.035 0.000 1.188 188 I CB 1.885 39.923 38.000 0.064 0.000 1.342 188 I HN 0.839 nan 8.210 nan 0.000 0.457 189 T N 5.935 120.559 114.554 0.117 0.000 2.879 189 T HA 0.647 4.997 4.350 0.000 0.000 0.290 189 T C -1.080 173.866 174.700 0.410 0.000 0.993 189 T CA -0.447 61.795 62.100 0.237 0.000 0.975 189 T CB 1.268 70.205 68.868 0.115 0.000 0.981 189 T HN 0.221 nan 8.240 nan 0.000 0.439 190 V N 6.248 126.476 119.914 0.522 0.000 2.604 190 V HA 0.891 5.011 4.120 0.000 0.000 0.305 190 V C -0.671 175.750 176.094 0.546 0.000 1.043 190 V CA -0.789 61.746 62.300 0.391 0.000 0.888 190 V CB 1.434 33.324 31.823 0.112 0.000 0.995 190 V HN 1.024 nan 8.190 nan 0.000 0.429 191 W N 2.932 124.265 121.300 0.056 0.000 3.018 191 W HA 0.825 5.485 4.660 0.000 0.000 0.352 191 W C -1.446 175.093 176.519 0.032 0.000 1.230 191 W CA -1.150 56.229 57.345 0.057 0.000 1.162 191 W CB 1.486 30.997 29.460 0.087 0.000 1.483 191 W HN 0.285 nan 8.180 nan 0.000 0.584 192 K N 1.367 121.887 120.400 0.200 0.000 2.270 192 K HA 0.653 4.973 4.320 0.000 0.000 0.255 192 K C -1.460 175.183 176.600 0.072 0.000 0.936 192 K CA -0.598 55.700 56.287 0.017 0.000 0.809 192 K CB 1.996 34.500 32.500 0.006 0.000 1.131 192 K HN 0.522 nan 8.250 nan 0.000 0.427 193 C N 3.352 122.648 119.300 -0.006 0.000 2.417 193 C HA 0.423 4.883 4.460 0.000 0.000 0.324 193 C C -2.072 172.940 174.990 0.036 0.000 1.240 193 C CA -1.563 57.485 59.018 0.050 0.000 1.632 193 C CB 1.238 29.008 27.740 0.050 0.000 2.241 193 C HN 0.639 nan 8.230 nan 0.000 0.499 194 P HA 0.110 nan 4.420 nan 0.000 0.212 194 P C -0.298 177.029 177.300 0.046 0.000 1.816 194 P CA 0.246 63.370 63.100 0.041 0.000 0.944 194 P CB -0.004 31.715 31.700 0.031 0.000 1.896 195 V N 2.836 122.798 119.914 0.079 0.000 2.508 195 V HA 0.103 4.223 4.120 0.000 0.000 0.281 195 V C 0.815 176.981 176.094 0.120 0.000 1.041 195 V CA 0.430 62.767 62.300 0.062 0.000 1.016 195 V CB 0.389 32.285 31.823 0.121 0.000 0.984 195 V HN 0.274 nan 8.190 nan 0.000 0.478 196 K N 4.467 124.812 120.400 -0.090 0.000 2.385 196 K HA 0.549 4.869 4.320 0.000 0.000 0.248 196 K C -1.143 175.187 176.600 -0.451 0.000 0.955 196 K CA -1.120 55.081 56.287 -0.144 0.000 0.816 196 K CB 2.769 35.245 32.500 -0.040 0.000 1.250 196 K HN 0.402 nan 8.250 nan 0.000 0.434 197 L N 1.412 122.311 121.223 -0.541 0.000 2.278 197 L HA 0.242 4.582 4.340 0.000 0.000 0.287 197 L C 0.041 176.789 176.870 -0.204 0.000 1.072 197 L CA 0.691 55.225 54.840 -0.510 0.000 0.819 197 L CB 1.095 42.861 42.059 -0.488 0.000 1.176 197 L HN 0.683 nan 8.230 nan 0.000 0.435 198 S N 2.105 117.713 115.700 -0.153 0.000 3.728 198 S HA 0.785 5.255 4.470 0.000 0.000 0.253 198 S C -0.602 174.018 174.600 0.035 0.000 1.032 198 S CA 0.214 58.388 58.200 -0.044 0.000 1.323 198 S CB 1.329 64.493 63.200 -0.060 0.000 1.223 198 S HN 0.812 nan 8.310 nan 0.000 0.728 199 T N -0.692 113.873 114.554 0.019 0.000 3.041 199 T HA 0.638 4.988 4.350 0.000 0.000 0.321 199 T C -1.356 173.359 174.700 0.024 0.000 1.184 199 T CA -0.595 61.524 62.100 0.032 0.000 1.050 199 T CB 1.034 69.912 68.868 0.017 0.000 1.159 199 T HN 0.522 nan 8.240 nan 0.000 0.469 200 V N 3.115 123.061 119.914 0.053 0.000 2.581 200 V HA 0.753 4.873 4.120 0.000 0.000 0.303 200 V C -0.712 175.458 176.094 0.127 0.000 1.041 200 V CA -0.565 61.794 62.300 0.099 0.000 0.907 200 V CB 1.606 33.514 31.823 0.142 0.000 0.994 200 V HN 1.180 nan 8.190 nan 0.000 0.442 201 Q N 6.413 126.289 119.800 0.127 0.000 2.309 201 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 201 Q C -1.742 174.353 176.000 0.158 0.000 1.023 201 Q CA -0.649 55.188 55.803 0.055 0.000 0.758 201 Q CB 1.645 30.383 28.738 -0.001 0.000 1.247 201 Q HN 0.785 nan 8.270 nan 0.000 0.455 202 F N 1.772 121.709 119.950 -0.022 0.000 2.613 202 F HA 0.849 5.376 4.527 0.000 0.000 0.310 202 F C -2.904 172.886 175.800 -0.016 0.000 1.085 202 F CA -2.570 55.419 58.000 -0.018 0.000 0.945 202 F CB 1.431 40.421 39.000 -0.018 0.000 1.298 202 F HN 0.287 nan 8.300 nan 0.000 0.455 203 P HA 0.521 nan 4.420 nan 0.000 0.282 203 P C -1.427 175.935 177.300 0.104 0.000 1.259 203 P CA -0.493 62.619 63.100 0.021 0.000 0.826 203 P CB 2.632 34.356 31.700 0.041 0.000 1.064 204 V N -0.079 119.855 119.914 0.032 0.000 2.841 204 V HA 0.487 4.607 4.120 0.000 0.000 0.310 204 V C 0.811 176.925 176.094 0.034 0.000 1.090 204 V CA -0.955 61.385 62.300 0.067 0.000 0.930 204 V CB 1.544 33.392 31.823 0.043 0.000 1.014 204 V HN 0.618 nan 8.190 nan 0.000 0.425 205 A N 1.984 124.830 122.820 0.043 0.000 2.604 205 A HA 0.406 4.726 4.320 0.000 0.000 0.248 205 A C 1.033 178.627 177.584 0.018 0.000 1.466 205 A CA 0.451 52.504 52.037 0.026 0.000 1.222 205 A CB -1.158 17.859 19.000 0.028 0.000 0.945 205 A HN 1.071 nan 8.150 nan 0.000 0.600 206 T N -2.701 111.860 114.554 0.011 0.000 2.788 206 T HA 0.413 4.763 4.350 0.000 0.000 0.280 206 T C -0.430 174.272 174.700 0.002 0.000 0.984 206 T CA -0.474 61.630 62.100 0.006 0.000 0.972 206 T CB 1.143 70.011 68.868 -0.000 0.000 1.039 206 T HN 0.194 nan 8.240 nan 0.000 0.530 207 D N 1.355 121.756 120.400 0.001 0.000 2.414 207 D HA 0.530 5.170 4.640 0.000 0.000 0.232 207 D C -2.113 174.186 176.300 -0.003 0.000 1.070 207 D CA -1.541 52.459 54.000 -0.000 0.000 0.839 207 D CB 0.659 41.460 40.800 0.002 0.000 1.079 207 D HN 0.421 nan 8.370 nan 0.000 0.521 208 P HA 0.464 nan 4.420 nan 0.000 0.279 208 P C -0.955 176.340 177.300 -0.007 0.000 1.282 208 P CA -0.802 62.295 63.100 -0.006 0.000 0.788 208 P CB 0.454 32.149 31.700 -0.008 0.000 1.139 209 A N 0.065 122.881 122.820 -0.007 0.000 2.531 209 A HA 0.424 4.744 4.320 0.000 0.000 0.236 209 A C 0.412 177.986 177.584 -0.017 0.000 1.062 209 A CA 0.734 52.767 52.037 -0.008 0.000 0.760 209 A CB -0.576 18.420 19.000 -0.005 0.000 0.995 209 A HN 0.534 nan 8.150 nan 0.000 0.501 210 T N 0.340 114.879 114.554 -0.025 0.000 2.896 210 T HA 0.597 4.947 4.350 0.000 0.000 0.297 210 T C -0.682 173.977 174.700 -0.068 0.000 1.108 210 T CA -0.129 61.944 62.100 -0.045 0.000 1.004 210 T CB 1.465 70.304 68.868 -0.048 0.000 1.159 210 T HN 1.026 nan 8.240 nan 0.000 0.499 211 S N 1.437 117.079 115.700 -0.096 0.000 2.502 211 S HA 0.719 5.189 4.470 0.000 0.000 0.304 211 S C -0.222 174.246 174.600 -0.220 0.000 1.097 211 S CA -0.523 57.591 58.200 -0.143 0.000 1.045 211 S CB 0.845 63.984 63.200 -0.101 0.000 1.019 211 S HN 0.945 nan 8.310 nan 0.000 0.481 212 S N 3.984 119.445 115.700 -0.399 0.000 2.767 212 S HA 0.902 5.372 4.470 0.000 0.000 0.300 212 S C -0.974 173.370 174.600 -0.427 0.000 1.123 212 S CA -0.748 57.179 58.200 -0.455 0.000 0.992 212 S CB 1.362 64.190 63.200 -0.620 0.000 1.138 212 S HN 0.813 nan 8.310 nan 0.000 0.550 213 L N 0.752 121.783 121.223 -0.320 0.000 2.614 213 L HA 0.680 5.020 4.340 0.000 0.000 0.264 213 L C -1.442 175.334 176.870 -0.157 0.000 0.940 213 L CA -0.278 54.445 54.840 -0.194 0.000 0.903 213 L CB 1.515 43.490 42.059 -0.140 0.000 1.306 213 L HN 0.880 nan 8.230 nan 0.000 0.410 214 V N 0.360 120.229 119.914 -0.075 0.000 3.160 214 V HA 0.601 4.721 4.120 0.000 0.000 0.310 214 V C 0.058 176.136 176.094 -0.025 0.000 1.181 214 V CA -1.075 61.182 62.300 -0.071 0.000 1.047 214 V CB 1.663 33.513 31.823 0.045 0.000 1.068 214 V HN 0.808 nan 8.190 nan 0.000 0.441 215 H N 0.220 119.299 119.070 0.014 0.000 2.852 215 H HA 0.541 5.097 4.556 0.000 0.000 0.362 215 H C 0.178 175.483 175.328 -0.038 0.000 1.122 215 H CA 1.347 57.384 56.048 -0.017 0.000 1.419 215 H CB 0.933 30.686 29.762 -0.014 0.000 1.401 215 H HN 0.939 nan 8.280 nan 0.000 0.609 216 T N 2.261 116.843 114.554 0.048 0.000 3.291 216 T HA 0.229 4.579 4.350 0.000 0.000 0.344 216 T C -1.304 173.279 174.700 -0.196 0.000 1.293 216 T CA -0.846 61.215 62.100 -0.066 0.000 1.108 216 T CB 0.556 69.400 68.868 -0.041 0.000 1.231 216 T HN 0.379 nan 8.240 nan 0.000 0.474 217 L N 4.619 125.665 121.223 -0.295 0.000 2.315 217 L HA 0.491 4.831 4.340 0.000 0.000 0.283 217 L C 0.104 176.778 176.870 -0.327 0.000 1.089 217 L CA -0.806 53.763 54.840 -0.452 0.000 0.833 217 L CB 1.205 42.920 42.059 -0.574 0.000 1.170 217 L HN 0.429 nan 8.230 nan 0.000 0.442 218 V N 3.287 123.028 119.914 -0.288 0.000 2.432 218 V HA 0.449 4.569 4.120 0.000 0.000 0.275 218 V C 0.976 176.970 176.094 -0.168 0.000 1.043 218 V CA 0.568 62.754 62.300 -0.191 0.000 0.925 218 V CB 0.945 32.684 31.823 -0.140 0.000 0.985 218 V HN 1.071 nan 8.190 nan 0.000 0.466 219 G N 4.404 113.121 108.800 -0.138 0.000 2.144 219 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 219 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 219 G C 0.488 175.335 174.900 -0.088 0.000 0.988 219 G CA 0.047 45.093 45.100 -0.089 0.000 0.659 219 G HN 0.539 nan 8.290 nan 0.000 0.522 220 L N 1.499 122.615 121.223 -0.180 0.000 2.265 220 L HA 0.056 4.396 4.340 0.000 0.000 0.215 220 L C 2.193 179.006 176.870 -0.096 0.000 1.117 220 L CA 2.171 56.882 54.840 -0.215 0.000 0.782 220 L CB -0.781 40.940 42.059 -0.565 0.000 0.914 220 L HN 0.383 nan 8.230 nan 0.000 0.441 221 D N -0.664 119.682 120.400 -0.091 0.000 2.315 221 D HA -0.164 4.476 4.640 0.000 0.000 0.211 221 D C 1.912 178.272 176.300 0.100 0.000 0.977 221 D CA 1.214 55.211 54.000 -0.006 0.000 0.894 221 D CB 0.114 40.896 40.800 -0.030 0.000 0.910 221 D HN 0.471 nan 8.370 nan 0.000 0.490 222 G N 0.649 109.527 108.800 0.129 0.000 2.448 222 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 222 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 222 G C 1.756 176.918 174.900 0.437 0.000 1.135 222 G CA 0.011 45.252 45.100 0.235 0.000 0.784 222 G HN 0.221 nan 8.290 nan 0.000 0.543 223 V N 1.283 121.447 119.914 0.416 0.000 3.026 223 V HA -0.020 4.100 4.120 0.000 0.000 0.265 223 V C 2.306 178.872 176.094 0.786 0.000 1.121 223 V CA 0.809 63.459 62.300 0.584 0.000 1.142 223 V CB -0.354 31.775 31.823 0.510 0.000 0.730 223 V HN 0.386 nan 8.190 nan 0.000 0.503 224 L N -0.211 121.331 121.223 0.531 0.000 2.591 224 L HA 0.428 4.768 4.340 0.000 0.000 0.228 224 L C 0.720 177.513 176.870 -0.129 0.000 1.133 224 L CA 0.423 55.475 54.840 0.353 0.000 0.880 224 L CB -0.409 41.729 42.059 0.131 0.000 1.033 224 L HN 0.389 nan 8.230 nan 0.000 0.450 225 A N -0.136 122.756 122.820 0.121 0.000 2.594 225 A HA 0.583 4.903 4.320 0.000 0.000 0.295 225 A C -0.727 176.680 177.584 -0.295 0.000 1.071 225 A CA -0.492 51.425 52.037 -0.200 0.000 0.685 225 A CB 1.577 20.451 19.000 -0.210 0.000 1.285 225 A HN -0.121 nan 8.150 nan 0.000 0.405 226 V N 1.015 120.629 119.914 -0.500 0.000 2.322 226 V HA 0.593 4.713 4.120 0.000 0.000 0.258 226 V C 0.992 176.727 176.094 -0.598 0.000 1.074 226 V CA -0.172 61.488 62.300 -1.067 0.000 0.909 226 V CB -0.168 31.210 31.823 -0.742 0.000 1.090 226 V HN 1.364 nan 8.190 nan 0.000 0.486 227 G N 5.183 113.651 108.800 -0.553 0.000 2.474 227 G HA2 0.214 4.174 3.960 0.000 0.000 0.233 227 G HA3 0.214 4.174 3.960 0.000 0.000 0.233 227 G C -1.078 173.757 174.900 -0.109 0.000 1.278 227 G CA -0.555 44.439 45.100 -0.177 0.000 0.861 227 G HN 0.632 nan 8.290 nan 0.000 0.567 228 P HA -0.108 nan 4.420 nan 0.000 0.218 228 P C 0.367 177.671 177.300 0.007 0.000 1.146 228 P CA 1.183 64.266 63.100 -0.029 0.000 0.820 228 P CB 0.216 31.906 31.700 -0.016 0.000 0.778 229 D N -0.158 120.265 120.400 0.039 0.000 2.522 229 D HA 0.154 4.794 4.640 0.000 0.000 0.218 229 D C 0.249 176.628 176.300 0.131 0.000 1.149 229 D CA -0.189 53.858 54.000 0.077 0.000 0.981 229 D CB -0.648 40.202 40.800 0.083 0.000 1.041 229 D HN 0.324 nan 8.370 nan 0.000 0.518 230 N N 0.225 119.000 118.700 0.124 0.000 3.102 230 N HA 0.599 5.339 4.740 0.000 0.000 0.299 230 N C -1.578 174.077 175.510 0.242 0.000 1.482 230 N CA -1.042 52.129 53.050 0.201 0.000 0.785 230 N CB 1.118 39.670 38.487 0.110 0.000 1.680 230 N HN 0.094 nan 8.380 nan 0.000 0.594 231 F N -0.829 119.177 119.950 0.093 0.000 2.569 231 F HA 0.759 5.286 4.527 0.000 0.000 0.312 231 F C -1.417 174.414 175.800 0.052 0.000 1.109 231 F CA -0.345 57.689 58.000 0.056 0.000 0.919 231 F CB 2.136 41.164 39.000 0.047 0.000 1.211 231 F HN 0.563 nan 8.300 nan 0.000 0.446 232 S N 4.050 119.330 115.700 -0.700 0.000 2.614 232 S HA 0.612 5.082 4.470 0.000 0.000 0.275 232 S C -1.657 172.536 174.600 -0.679 0.000 1.161 232 S CA -0.342 57.543 58.200 -0.525 0.000 0.969 232 S CB 1.455 64.530 63.200 -0.209 0.000 1.059 232 S HN 0.838 nan 8.310 nan 0.000 0.482 233 E N 1.103 120.975 120.200 -0.547 0.000 2.416 233 E HA 0.457 4.807 4.350 0.000 0.000 0.280 233 E C -0.942 175.577 176.600 -0.135 0.000 1.055 233 E CA -0.475 55.716 56.400 -0.348 0.000 0.825 233 E CB 1.828 31.263 29.700 -0.442 0.000 1.312 233 E HN 0.423 nan 8.360 nan 0.000 0.452 234 S N 2.193 117.853 115.700 -0.066 0.000 2.563 234 S HA -0.034 4.436 4.470 0.000 0.000 0.294 234 S C 1.101 175.705 174.600 0.006 0.000 1.279 234 S CA 0.311 58.520 58.200 0.015 0.000 1.069 234 S CB -0.168 63.056 63.200 0.040 0.000 0.828 234 S HN 0.556 nan 8.310 nan 0.000 0.497 235 F N 5.692 125.595 119.950 -0.078 0.000 2.063 235 F HA -0.212 4.315 4.527 0.000 0.000 0.298 235 F C 1.748 177.439 175.800 -0.181 0.000 1.105 235 F CA 2.237 60.173 58.000 -0.106 0.000 1.215 235 F CB -0.512 38.450 39.000 -0.064 0.000 0.972 235 F HN 0.718 nan 8.300 nan 0.000 0.483 236 I N 1.010 121.440 120.570 -0.233 0.000 2.315 236 I HA -0.314 3.856 4.170 0.000 0.000 0.251 236 I C 2.086 177.973 176.117 -0.383 0.000 1.125 236 I CA 1.709 62.657 61.300 -0.586 0.000 1.392 236 I CB -0.683 36.434 38.000 -1.472 0.000 1.065 236 I HN 0.153 nan 8.210 nan 0.000 0.424 237 K N 0.561 120.808 120.400 -0.253 0.000 2.486 237 K HA 0.180 4.500 4.320 0.000 0.000 0.194 237 K C 1.121 177.665 176.600 -0.093 0.000 1.033 237 K CA 0.530 56.741 56.287 -0.127 0.000 1.004 237 K CB -0.370 32.101 32.500 -0.049 0.000 0.798 237 K HN 0.585 nan 8.250 nan 0.000 0.495 238 G N 0.686 109.357 108.800 -0.215 0.000 2.645 238 G HA2 -0.262 3.698 3.960 0.000 0.000 0.239 238 G HA3 -0.262 3.698 3.960 0.000 0.000 0.239 238 G C -0.765 174.092 174.900 -0.072 0.000 1.331 238 G CA -0.350 44.626 45.100 -0.206 0.000 0.890 238 G HN 0.341 nan 8.290 nan 0.000 0.572 239 V N -1.060 118.776 119.914 -0.130 0.000 3.002 239 V HA 0.596 4.716 4.120 0.000 0.000 0.259 239 V C -1.904 174.080 176.094 -0.183 0.000 1.748 239 V CA 0.125 62.322 62.300 -0.171 0.000 0.954 239 V CB 1.645 33.327 31.823 -0.236 0.000 1.323 239 V HN 2.247 nan 8.190 nan 0.000 0.458 240 F N 4.953 124.701 119.950 -0.336 0.000 2.561 240 F HA 0.888 5.415 4.527 0.000 0.000 0.313 240 F C -0.595 175.054 175.800 -0.252 0.000 1.126 240 F CA 0.382 58.243 58.000 -0.232 0.000 0.918 240 F CB 2.143 41.100 39.000 -0.072 0.000 1.199 240 F HN 0.715 nan 8.300 nan 0.000 0.444 241 S N 3.810 118.747 115.700 -1.272 0.000 2.541 241 S HA 0.739 5.209 4.470 0.000 0.000 0.271 241 S C -1.568 172.456 174.600 -0.959 0.000 1.133 241 S CA -0.572 57.075 58.200 -0.923 0.000 0.876 241 S CB 1.625 64.496 63.200 -0.549 0.000 1.105 241 S HN 0.684 nan 8.310 nan 0.000 0.470 242 Q N 1.146 120.603 119.800 -0.570 0.000 2.378 242 Q HA 0.867 5.207 4.340 0.000 0.000 0.276 242 Q C -0.950 174.895 176.000 -0.258 0.000 1.083 242 Q CA -0.900 54.678 55.803 -0.375 0.000 0.856 242 Q CB 1.650 30.320 28.738 -0.113 0.000 1.383 242 Q HN 0.486 nan 8.270 nan 0.000 0.458 243 S N -1.156 114.415 115.700 -0.216 0.000 2.535 243 S HA 0.873 5.343 4.470 0.000 0.000 0.272 243 S C -1.857 172.670 174.600 -0.121 0.000 1.149 243 S CA -0.034 58.069 58.200 -0.160 0.000 0.888 243 S CB 0.978 64.065 63.200 -0.189 0.000 1.110 243 S HN 0.890 nan 8.310 nan 0.000 0.463 244 A N 1.683 124.461 122.820 -0.070 0.000 2.486 244 A HA 0.765 5.085 4.320 0.000 0.000 0.289 244 A C 0.113 177.730 177.584 0.054 0.000 1.176 244 A CA -0.576 51.471 52.037 0.017 0.000 0.757 244 A CB 0.655 19.609 19.000 -0.076 0.000 1.337 244 A HN 1.457 nan 8.150 nan 0.000 0.423 245 C N 1.387 120.792 119.300 0.175 0.000 2.298 245 C HA 0.038 4.498 4.460 0.000 0.000 0.395 245 C C 1.361 176.311 174.990 -0.066 0.000 1.526 245 C CA 0.868 59.870 59.018 -0.026 0.000 1.458 245 C CB -1.789 25.733 27.740 -0.363 0.000 2.506 245 C HN 0.797 nan 8.230 nan 0.000 0.604 246 N N 2.427 121.082 118.700 -0.076 0.000 2.327 246 N HA 0.236 4.976 4.740 0.000 0.000 0.231 246 N C -0.395 175.077 175.510 -0.064 0.000 1.130 246 N CA -0.360 52.659 53.050 -0.051 0.000 0.845 246 N CB 0.419 38.890 38.487 -0.026 0.000 1.073 246 N HN 0.747 nan 8.380 nan 0.000 0.496 247 E N 0.639 120.769 120.200 -0.117 0.000 2.408 247 E HA 0.310 4.660 4.350 0.000 0.000 0.275 247 E C -1.899 174.611 176.600 -0.151 0.000 0.935 247 E CA -2.149 54.182 56.400 -0.116 0.000 0.775 247 E CB 2.207 31.827 29.700 -0.133 0.000 1.277 247 E HN -0.138 nan 8.360 nan 0.000 0.455 248 P HA -0.056 nan 4.420 nan 0.000 0.216 248 P C -0.559 176.671 177.300 -0.116 0.000 1.153 248 P CA 1.167 64.222 63.100 -0.075 0.000 0.848 248 P CB 0.116 31.796 31.700 -0.034 0.000 0.787 249 D N -1.139 119.179 120.400 -0.137 0.000 2.374 249 D HA 0.310 4.950 4.640 0.000 0.000 0.239 249 D C -0.819 175.342 176.300 -0.231 0.000 0.991 249 D CA -1.023 52.910 54.000 -0.113 0.000 0.960 249 D CB -0.015 40.764 40.800 -0.036 0.000 1.284 249 D HN -0.132 nan 8.370 nan 0.000 0.512 250 F N 0.193 120.054 119.950 -0.148 0.000 2.573 250 F HA 0.194 4.721 4.527 0.000 0.000 0.349 250 F C 0.988 176.599 175.800 -0.314 0.000 1.213 250 F CA -0.577 57.298 58.000 -0.209 0.000 1.300 250 F CB -0.076 38.770 39.000 -0.257 0.000 1.661 250 F HN 0.282 nan 8.300 nan 0.000 0.616 251 E N 1.546 121.660 120.200 -0.144 0.000 2.354 251 E HA 0.198 4.548 4.350 0.000 0.000 0.269 251 E C -0.337 176.124 176.600 -0.232 0.000 1.036 251 E CA -0.397 55.890 56.400 -0.188 0.000 0.876 251 E CB 0.795 30.436 29.700 -0.098 0.000 1.009 251 E HN 0.289 nan 8.360 nan 0.000 0.416 252 F N 2.458 122.300 119.950 -0.180 0.000 2.496 252 F HA 0.127 4.654 4.527 0.000 0.000 0.344 252 F C 0.914 176.587 175.800 -0.212 0.000 1.155 252 F CA 0.177 58.042 58.000 -0.226 0.000 1.302 252 F CB 0.728 39.584 39.000 -0.240 0.000 1.159 252 F HN 0.474 nan 8.300 nan 0.000 0.595 253 N N 0.864 119.553 118.700 -0.019 0.000 2.240 253 N HA 0.173 4.913 4.740 0.000 0.000 0.302 253 N C -1.776 173.805 175.510 0.118 0.000 1.106 253 N CA -1.045 51.944 53.050 -0.102 0.000 0.778 253 N CB 1.289 39.505 38.487 -0.452 0.000 1.431 253 N HN 0.454 nan 8.380 nan 0.000 0.479 254 D N 1.493 121.999 120.400 0.177 0.000 2.382 254 D HA 0.131 4.771 4.640 0.000 0.000 0.245 254 D C 0.317 176.824 176.300 0.346 0.000 1.120 254 D CA 0.162 54.294 54.000 0.220 0.000 0.890 254 D CB 1.030 41.924 40.800 0.157 0.000 1.201 254 D HN 0.262 nan 8.370 nan 0.000 0.433 255 I N 1.919 122.659 120.570 0.284 0.000 2.575 255 I HA 0.052 4.222 4.170 0.000 0.000 0.285 255 I C 0.491 176.714 176.117 0.176 0.000 1.085 255 I CA -0.219 61.221 61.300 0.234 0.000 1.403 255 I CB 0.516 38.622 38.000 0.177 0.000 1.409 255 I HN 0.144 nan 8.210 nan 0.000 0.557 256 L N 5.418 126.723 121.223 0.137 0.000 2.262 256 L HA 0.266 4.606 4.340 0.000 0.000 0.288 256 L C 0.048 176.987 176.870 0.114 0.000 1.035 256 L CA -0.704 54.215 54.840 0.131 0.000 0.820 256 L CB 1.013 43.140 42.059 0.113 0.000 1.204 256 L HN 0.492 nan 8.230 nan 0.000 0.424 257 E N 1.880 122.155 120.200 0.124 0.000 2.223 257 E HA 0.405 4.755 4.350 0.000 0.000 0.282 257 E C 0.860 177.531 176.600 0.119 0.000 1.046 257 E CA 0.932 57.398 56.400 0.109 0.000 0.857 257 E CB 0.991 30.746 29.700 0.093 0.000 1.055 257 E HN 0.708 nan 8.360 nan 0.000 0.409 258 G N 4.235 113.102 108.800 0.112 0.000 2.195 258 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 258 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 258 G C 0.189 175.167 174.900 0.130 0.000 0.984 258 G CA 0.009 45.177 45.100 0.113 0.000 0.633 258 G HN 0.461 nan 8.290 nan 0.000 0.525 259 I N 0.812 121.470 120.570 0.147 0.000 2.533 259 I HA 0.389 4.559 4.170 0.000 0.000 0.284 259 I C 1.063 177.273 176.117 0.155 0.000 1.109 259 I CA 0.489 61.883 61.300 0.157 0.000 1.412 259 I CB 1.237 39.325 38.000 0.146 0.000 1.396 259 I HN 0.162 nan 8.210 nan 0.000 0.543 260 Q N 3.597 123.486 119.800 0.147 0.000 2.342 260 Q HA 0.128 4.468 4.340 0.000 0.000 0.261 260 Q C -0.205 175.893 176.000 0.164 0.000 0.841 260 Q CA 0.580 56.471 55.803 0.145 0.000 0.969 260 Q CB 0.919 29.724 28.738 0.112 0.000 1.136 260 Q HN 0.886 nan 8.270 nan 0.000 0.528 261 T N -1.991 112.654 114.554 0.151 0.000 3.097 261 T HA 0.640 4.990 4.350 0.000 0.000 0.332 261 T C -1.036 173.736 174.700 0.120 0.000 1.269 261 T CA -0.703 61.488 62.100 0.151 0.000 1.076 261 T CB 0.683 69.629 68.868 0.130 0.000 1.209 261 T HN 0.031 nan 8.240 nan 0.000 0.474 262 L N 3.119 124.403 121.223 0.102 0.000 2.343 262 L HA 0.529 4.869 4.340 0.000 0.000 0.278 262 L C -2.591 174.310 176.870 0.052 0.000 0.996 262 L CA -2.360 52.512 54.840 0.053 0.000 0.831 262 L CB 2.173 44.222 42.059 -0.016 0.000 1.232 262 L HN 0.423 nan 8.230 nan 0.000 0.413 263 P HA 0.236 nan 4.420 nan 0.000 0.272 263 P C -2.502 174.842 177.300 0.073 0.000 1.223 263 P CA -1.272 61.857 63.100 0.048 0.000 0.784 263 P CB 0.009 31.726 31.700 0.028 0.000 0.923 264 P HA 0.064 nan 4.420 nan 0.000 0.272 264 P C -0.519 176.828 177.300 0.079 0.000 1.254 264 P CA -0.024 63.130 63.100 0.091 0.000 0.795 264 P CB 0.144 31.901 31.700 0.095 0.000 1.022 265 A N 1.589 124.453 122.820 0.074 0.000 2.440 265 A HA 0.266 4.586 4.320 0.000 0.000 0.251 265 A C 0.531 178.153 177.584 0.064 0.000 1.089 265 A CA 0.079 52.154 52.037 0.064 0.000 0.779 265 A CB -0.997 18.038 19.000 0.058 0.000 1.022 265 A HN 0.696 nan 8.150 nan 0.000 0.492 266 N N -0.948 117.788 118.700 0.059 0.000 2.925 266 N HA -0.144 4.596 4.740 0.000 0.000 0.244 266 N C -0.553 175.010 175.510 0.089 0.000 1.000 266 N CA 1.343 54.432 53.050 0.064 0.000 0.895 266 N CB -1.851 36.673 38.487 0.061 0.000 1.119 266 N HN 0.577 nan 8.380 nan 0.000 0.569 267 V N 0.416 120.381 119.914 0.084 0.000 2.555 267 V HA 0.650 4.770 4.120 0.000 0.000 0.302 267 V C 0.589 176.692 176.094 0.014 0.000 1.038 267 V CA -0.794 61.562 62.300 0.093 0.000 0.887 267 V CB 2.064 33.963 31.823 0.127 0.000 0.991 267 V HN 0.309 nan 8.190 nan 0.000 0.434 268 S N 3.842 119.507 115.700 -0.059 0.000 2.562 268 S HA 0.374 4.844 4.470 0.000 0.000 0.275 268 S C 0.845 175.388 174.600 -0.094 0.000 1.281 268 S CA -0.498 57.657 58.200 -0.074 0.000 1.045 268 S CB 1.361 64.501 63.200 -0.101 0.000 0.962 268 S HN 0.690 nan 8.310 nan 0.000 0.503 269 L N 4.293 125.485 121.223 -0.052 0.000 2.021 269 L HA 0.021 4.361 4.340 0.000 0.000 0.215 269 L C 2.424 179.240 176.870 -0.090 0.000 1.074 269 L CA 2.628 57.438 54.840 -0.051 0.000 0.760 269 L CB -1.346 40.703 42.059 -0.018 0.000 0.889 269 L HN 1.004 nan 8.230 nan 0.000 0.433 270 G N -1.628 107.114 108.800 -0.097 0.000 2.469 270 G HA2 -0.328 3.632 3.960 0.000 0.000 0.220 270 G HA3 -0.328 3.632 3.960 0.000 0.000 0.220 270 G C 1.448 176.240 174.900 -0.180 0.000 1.136 270 G CA 1.068 46.098 45.100 -0.117 0.000 0.759 270 G HN 0.609 nan 8.290 nan 0.000 0.562 271 S N -0.166 115.364 115.700 -0.284 0.000 2.593 271 S HA 0.058 4.528 4.470 0.000 0.000 0.217 271 S C 1.840 176.249 174.600 -0.319 0.000 0.966 271 S CA 1.188 59.118 58.200 -0.450 0.000 0.914 271 S CB 0.027 62.617 63.200 -1.017 0.000 0.776 271 S HN 0.487 nan 8.310 nan 0.000 0.523 272 T N -3.091 111.354 114.554 -0.181 0.000 3.001 272 T HA 0.474 4.824 4.350 0.000 0.000 0.251 272 T C 1.563 176.209 174.700 -0.091 0.000 1.040 272 T CA 0.480 62.524 62.100 -0.093 0.000 0.985 272 T CB -0.252 68.577 68.868 -0.066 0.000 1.011 272 T HN 1.023 nan 8.240 nan 0.000 0.509 273 G N 1.661 110.398 108.800 -0.105 0.000 2.198 273 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 273 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 273 G C -0.229 174.595 174.900 -0.127 0.000 1.025 273 G CA 0.152 45.192 45.100 -0.099 0.000 0.769 273 G HN 0.684 nan 8.290 nan 0.000 0.507 274 Q N -0.630 119.083 119.800 -0.145 0.000 2.205 274 Q HA 0.476 4.816 4.340 0.000 0.000 0.249 274 Q C -1.401 174.479 176.000 -0.200 0.000 0.948 274 Q CA -1.458 54.212 55.803 -0.222 0.000 0.895 274 Q CB 2.053 30.659 28.738 -0.221 0.000 1.249 274 Q HN 0.268 nan 8.270 nan 0.000 0.458 275 P HA 0.101 nan 4.420 nan 0.000 0.268 275 P C -0.600 176.722 177.300 0.036 0.000 1.248 275 P CA 0.529 63.547 63.100 -0.136 0.000 0.851 275 P CB 0.585 32.208 31.700 -0.128 0.000 1.238 276 F N -1.751 118.228 119.950 0.048 0.000 2.923 276 F HA 0.717 5.244 4.527 0.000 0.000 0.323 276 F C -0.955 174.896 175.800 0.085 0.000 1.189 276 F CA -1.204 56.843 58.000 0.077 0.000 0.930 276 F CB 0.036 39.122 39.000 0.143 0.000 1.414 276 F HN -0.375 nan 8.300 nan 0.000 0.496 277 T N 0.372 115.240 114.554 0.524 0.000 2.912 277 T HA 0.707 5.057 4.350 0.000 0.000 0.288 277 T C -0.647 174.304 174.700 0.417 0.000 1.030 277 T CA -0.817 61.487 62.100 0.341 0.000 1.020 277 T CB 1.729 70.719 68.868 0.204 0.000 1.056 277 T HN 0.592 nan 8.240 nan 0.000 0.480 278 M N 2.759 122.531 119.600 0.287 0.000 2.078 278 M HA 0.373 4.853 4.480 0.000 0.000 0.320 278 M C -1.083 175.422 176.300 0.341 0.000 0.969 278 M CA -0.576 54.915 55.300 0.318 0.000 0.929 278 M CB 1.354 33.980 32.600 0.044 0.000 1.504 278 M HN 0.697 nan 8.290 nan 0.000 0.419 279 D N 1.443 122.088 120.400 0.409 0.000 2.441 279 D HA 0.327 4.967 4.640 0.000 0.000 0.231 279 D C 0.570 177.039 176.300 0.282 0.000 1.073 279 D CA 0.066 54.234 54.000 0.281 0.000 0.850 279 D CB 1.391 42.295 40.800 0.172 0.000 1.062 279 D HN 0.478 nan 8.370 nan 0.000 0.524 280 S N 1.739 117.595 115.700 0.261 0.000 2.419 280 S HA 0.148 4.618 4.470 0.000 0.000 0.233 280 S C 1.206 175.786 174.600 -0.034 0.000 1.016 280 S CA 1.000 59.270 58.200 0.116 0.000 0.974 280 S CB -0.155 63.132 63.200 0.145 0.000 0.786 280 S HN 0.891 nan 8.310 nan 0.000 0.492 281 G N 0.451 109.259 108.800 0.013 0.000 2.516 281 G HA2 0.025 3.985 3.960 0.000 0.000 0.220 281 G HA3 0.025 3.985 3.960 0.000 0.000 0.220 281 G C -0.215 174.676 174.900 -0.015 0.000 1.165 281 G CA -0.381 44.704 45.100 -0.025 0.000 1.013 281 G HN 0.911 nan 8.290 nan 0.000 0.590 282 A N 0.736 123.532 122.820 -0.038 0.000 2.362 282 A HA 0.611 4.931 4.320 0.000 0.000 0.276 282 A C 1.342 178.923 177.584 -0.004 0.000 1.153 282 A CA 1.094 53.122 52.037 -0.015 0.000 0.813 282 A CB 0.240 19.227 19.000 -0.020 0.000 1.081 282 A HN 1.487 nan 8.150 nan 0.000 0.507 283 E N 2.456 122.675 120.200 0.031 0.000 2.339 283 E HA -0.205 4.145 4.350 0.000 0.000 0.201 283 E C 1.150 177.799 176.600 0.082 0.000 1.015 283 E CA 1.538 57.977 56.400 0.066 0.000 0.841 283 E CB -0.191 29.553 29.700 0.073 0.000 0.754 283 E HN 0.615 nan 8.360 nan 0.000 0.508 284 A N 0.839 123.687 122.820 0.048 0.000 2.275 284 A HA 0.077 4.397 4.320 0.000 0.000 0.212 284 A C 1.961 179.566 177.584 0.034 0.000 1.201 284 A CA 0.818 52.890 52.037 0.058 0.000 0.843 284 A CB -0.020 19.003 19.000 0.039 0.000 0.873 284 A HN 0.410 nan 8.150 nan 0.000 0.492 285 T N -5.615 108.912 114.554 -0.046 0.000 2.954 285 T HA 0.413 4.763 4.350 0.000 0.000 0.252 285 T C 0.615 175.047 174.700 -0.447 0.000 0.983 285 T CA 0.685 62.699 62.100 -0.144 0.000 0.941 285 T CB 0.185 68.973 68.868 -0.133 0.000 1.141 285 T HN 0.240 nan 8.240 nan 0.000 0.500 286 S N -1.132 114.277 115.700 -0.486 0.000 2.800 286 S HA 0.759 5.229 4.470 0.000 0.000 0.293 286 S C -1.489 172.900 174.600 -0.351 0.000 1.209 286 S CA 0.071 57.711 58.200 -0.933 0.000 0.884 286 S CB 1.268 64.058 63.200 -0.684 0.000 1.244 286 S HN 1.341 nan 8.310 nan 0.000 0.540 287 G N -0.092 108.612 108.800 -0.160 0.000 2.351 287 G HA2 0.330 4.290 3.960 0.000 0.000 0.296 287 G HA3 0.330 4.290 3.960 0.000 0.000 0.296 287 G C -1.449 173.612 174.900 0.268 0.000 1.685 287 G CA -0.032 45.170 45.100 0.170 0.000 0.936 287 G HN 1.282 nan 8.290 nan 0.000 0.714 288 V N 3.650 123.737 119.914 0.289 0.000 2.338 288 V HA 0.418 4.538 4.120 0.000 0.000 0.255 288 V C 1.393 177.570 176.094 0.138 0.000 1.082 288 V CA 0.497 62.975 62.300 0.297 0.000 0.951 288 V CB 0.570 32.598 31.823 0.342 0.000 1.102 288 V HN 1.590 nan 8.190 nan 0.000 0.489 289 V N 4.084 123.993 119.914 -0.008 0.000 3.573 289 V HA 0.648 4.768 4.120 0.000 0.000 0.270 289 V C 0.925 176.943 176.094 -0.125 0.000 1.221 289 V CA 0.807 63.006 62.300 -0.169 0.000 1.163 289 V CB -1.102 30.338 31.823 -0.638 0.000 0.847 289 V HN 1.219 nan 8.190 nan 0.000 0.468 290 G N -1.872 106.920 108.800 -0.015 0.000 2.361 290 G HA2 0.336 4.296 3.960 0.000 0.000 0.299 290 G HA3 0.336 4.296 3.960 0.000 0.000 0.299 290 G C -2.332 172.783 174.900 0.360 0.000 1.544 290 G CA -0.439 44.762 45.100 0.169 0.000 0.860 290 G HN 0.265 nan 8.290 nan 0.000 0.610 291 W N 2.243 123.743 121.300 0.333 0.000 2.554 291 W HA 0.623 5.283 4.660 0.000 0.000 0.324 291 W C 0.228 176.958 176.519 0.350 0.000 1.018 291 W CA -0.253 57.241 57.345 0.249 0.000 1.243 291 W CB 1.672 31.163 29.460 0.051 0.000 1.345 291 W HN 0.948 nan 8.180 nan 0.000 0.441 292 G N 2.984 111.943 108.800 0.265 0.000 2.525 292 G HA2 0.170 4.130 3.960 0.000 0.000 0.287 292 G HA3 0.170 4.130 3.960 0.000 0.000 0.287 292 G C -0.798 174.145 174.900 0.072 0.000 1.350 292 G CA -0.841 44.400 45.100 0.235 0.000 1.039 292 G HN 0.567 nan 8.290 nan 0.000 0.513 293 N N 0.539 119.255 118.700 0.027 0.000 3.091 293 N HA 0.439 5.179 4.740 0.000 0.000 0.255 293 N C -0.594 174.883 175.510 -0.054 0.000 1.204 293 N CA -0.062 52.985 53.050 -0.006 0.000 0.990 293 N CB 0.690 39.153 38.487 -0.039 0.000 1.260 293 N HN 0.184 nan 8.380 nan 0.000 0.502 294 M N 0.110 119.654 119.600 -0.093 0.000 2.413 294 M HA 0.268 4.748 4.480 0.000 0.000 0.287 294 M C -1.432 174.810 176.300 -0.096 0.000 1.186 294 M CA -0.795 54.434 55.300 -0.118 0.000 0.927 294 M CB 2.178 34.644 32.600 -0.223 0.000 1.715 294 M HN 0.113 nan 8.290 nan 0.000 0.478 295 D N 2.140 122.498 120.400 -0.070 0.000 2.399 295 D HA 0.189 4.829 4.640 0.000 0.000 0.241 295 D C -0.114 176.132 176.300 -0.091 0.000 1.133 295 D CA 0.656 54.629 54.000 -0.045 0.000 0.890 295 D CB 0.978 41.759 40.800 -0.031 0.000 1.201 295 D HN 0.414 nan 8.370 nan 0.000 0.432 296 T N 2.450 116.967 114.554 -0.062 0.000 2.761 296 T HA 0.249 4.599 4.350 0.000 0.000 0.296 296 T C 0.854 175.462 174.700 -0.153 0.000 0.934 296 T CA -0.382 61.653 62.100 -0.109 0.000 1.091 296 T CB 0.184 69.028 68.868 -0.039 0.000 0.896 296 T HN 0.141 nan 8.240 nan 0.000 0.515 297 I N 3.740 124.195 120.570 -0.192 0.000 2.471 297 I HA 0.161 4.331 4.170 0.000 0.000 0.286 297 I C -0.003 175.943 176.117 -0.287 0.000 1.079 297 I CA -0.332 60.829 61.300 -0.232 0.000 1.398 297 I CB 0.704 38.558 38.000 -0.243 0.000 1.403 297 I HN 0.246 nan 8.210 nan 0.000 0.530 298 V N 8.262 127.913 119.914 -0.439 0.000 2.384 298 V HA 0.445 4.565 4.120 0.000 0.000 0.287 298 V C 0.050 175.768 176.094 -0.627 0.000 1.020 298 V CA -0.427 61.499 62.300 -0.623 0.000 0.850 298 V CB 1.651 32.796 31.823 -1.131 0.000 0.987 298 V HN 0.453 nan 8.190 nan 0.000 0.436 299 I N 5.210 125.549 120.570 -0.386 0.000 2.433 299 I HA 0.599 4.769 4.170 0.000 0.000 0.292 299 I C 0.001 175.944 176.117 -0.291 0.000 1.001 299 I CA -0.633 60.509 61.300 -0.262 0.000 1.119 299 I CB 1.799 39.690 38.000 -0.182 0.000 1.289 299 I HN 0.503 nan 8.210 nan 0.000 0.438 300 R N 6.156 126.507 120.500 -0.248 0.000 2.371 300 R HA 0.584 4.924 4.340 0.000 0.000 0.312 300 R C -1.774 174.319 176.300 -0.344 0.000 0.980 300 R CA -0.454 55.339 56.100 -0.513 0.000 0.867 300 R CB 1.405 31.352 30.300 -0.588 0.000 1.163 300 R HN 0.499 nan 8.270 nan 0.000 0.492 301 V N 3.195 122.888 119.914 -0.369 0.000 2.407 301 V HA 0.264 4.384 4.120 0.000 0.000 0.278 301 V C 0.084 175.974 176.094 -0.341 0.000 1.037 301 V CA -0.397 61.658 62.300 -0.408 0.000 0.900 301 V CB 1.467 32.763 31.823 -0.878 0.000 0.983 301 V HN 0.740 nan 8.190 nan 0.000 0.459 302 S N 4.356 119.905 115.700 -0.251 0.000 2.474 302 S HA 0.758 5.228 4.470 0.000 0.000 0.321 302 S C -0.195 174.303 174.600 -0.171 0.000 1.080 302 S CA -0.337 57.760 58.200 -0.173 0.000 1.106 302 S CB 0.981 64.112 63.200 -0.115 0.000 0.984 302 S HN 1.071 nan 8.310 nan 0.000 0.464 303 A N 7.330 130.071 122.820 -0.132 0.000 2.260 303 A HA 0.786 5.106 4.320 0.000 0.000 0.314 303 A C -2.336 175.209 177.584 -0.066 0.000 1.257 303 A CA -1.662 50.302 52.037 -0.121 0.000 0.871 303 A CB 0.563 19.521 19.000 -0.070 0.000 1.166 303 A HN 0.697 nan 8.150 nan 0.000 0.522 304 P HA 0.255 nan 4.420 nan 0.000 0.323 304 P C 0.326 177.607 177.300 -0.031 0.000 1.309 304 P CA -0.204 62.874 63.100 -0.037 0.000 0.739 304 P CB 0.598 32.278 31.700 -0.035 0.000 1.454 305 E N 0.070 120.256 120.200 -0.024 0.000 4.512 305 E HA 0.038 4.388 4.350 0.000 0.000 0.573 305 E C 1.612 178.196 176.600 -0.026 0.000 1.311 305 E CA 0.976 57.364 56.400 -0.020 0.000 3.861 305 E CB -1.450 28.240 29.700 -0.017 0.000 1.710 305 E HN 0.549 nan 8.360 nan 0.000 0.368 306 G N -0.166 108.620 108.800 -0.025 0.000 3.315 306 G HA2 -0.009 3.951 3.960 0.000 0.000 0.197 306 G HA3 -0.009 3.951 3.960 0.000 0.000 0.197 306 G C 0.168 175.047 174.900 -0.036 0.000 1.190 306 G CA 0.889 45.973 45.100 -0.027 0.000 0.918 306 G HN 0.491 nan 8.290 nan 0.000 0.569 307 A N -1.077 121.717 122.820 -0.043 0.000 2.252 307 A HA 0.753 5.073 4.320 0.000 0.000 0.305 307 A C -0.344 177.216 177.584 -0.040 0.000 1.097 307 A CA -0.472 51.533 52.037 -0.054 0.000 0.849 307 A CB 1.747 20.703 19.000 -0.073 0.000 1.142 307 A HN 0.576 nan 8.150 nan 0.000 0.499 308 V N 2.681 122.576 119.914 -0.031 0.000 2.443 308 V HA 0.242 4.362 4.120 0.000 0.000 0.272 308 V C -0.986 175.102 176.094 -0.010 0.000 1.002 308 V CA -0.945 61.352 62.300 -0.004 0.000 0.840 308 V CB 0.685 32.523 31.823 0.025 0.000 1.042 308 V HN 0.764 nan 8.190 nan 0.000 0.446 309 N N 2.598 121.239 118.700 -0.098 0.000 2.426 309 N HA 0.527 5.267 4.740 0.000 0.000 0.257 309 N C -0.349 175.241 175.510 0.133 0.000 1.002 309 N CA -0.094 52.801 53.050 -0.259 0.000 0.942 309 N CB 2.014 39.843 38.487 -1.097 0.000 1.112 309 N HN 0.558 nan 8.380 nan 0.000 0.499 310 S N 0.650 116.533 115.700 0.306 0.000 2.536 310 S HA 0.939 5.410 4.470 0.000 0.000 0.298 310 S C -0.410 174.441 174.600 0.418 0.000 1.083 310 S CA -0.731 57.644 58.200 0.292 0.000 0.995 310 S CB 2.152 65.459 63.200 0.178 0.000 1.058 310 S HN 0.733 nan 8.310 nan 0.000 0.488 311 A N 1.669 124.672 122.820 0.306 0.000 2.540 311 A HA 0.747 5.067 4.320 0.000 0.000 0.291 311 A C -1.767 175.919 177.584 0.170 0.000 1.083 311 A CA -0.711 51.488 52.037 0.270 0.000 0.650 311 A CB 0.642 19.854 19.000 0.353 0.000 1.292 311 A HN 0.700 nan 8.150 nan 0.000 0.435 312 I N 0.626 121.306 120.570 0.184 0.000 2.460 312 I HA 0.458 4.628 4.170 0.000 0.000 0.298 312 I C -0.987 175.223 176.117 0.154 0.000 0.989 312 I CA -0.779 60.626 61.300 0.175 0.000 1.173 312 I CB 1.751 39.894 38.000 0.239 0.000 1.338 312 I HN 0.548 nan 8.210 nan 0.000 0.456 313 L N 7.387 128.671 121.223 0.102 0.000 2.318 313 L HA 0.454 4.794 4.340 0.000 0.000 0.277 313 L C -0.713 176.231 176.870 0.124 0.000 1.008 313 L CA -0.264 54.600 54.840 0.039 0.000 0.846 313 L CB 0.814 42.821 42.059 -0.087 0.000 1.220 313 L HN 0.434 nan 8.230 nan 0.000 0.423 314 K N 3.803 124.327 120.400 0.207 0.000 2.185 314 K HA 0.900 5.220 4.320 0.000 0.000 0.269 314 K C -1.098 175.738 176.600 0.393 0.000 0.987 314 K CA -0.384 56.123 56.287 0.368 0.000 0.865 314 K CB 1.481 34.303 32.500 0.537 0.000 1.090 314 K HN 0.809 nan 8.250 nan 0.000 0.450 315 A N 3.516 126.613 122.820 0.461 0.000 2.515 315 A HA 0.780 5.100 4.320 0.000 0.000 0.298 315 A C -2.072 175.935 177.584 0.706 0.000 1.059 315 A CA -0.737 51.503 52.037 0.338 0.000 0.698 315 A CB 0.645 19.730 19.000 0.142 0.000 1.289 315 A HN 0.887 nan 8.150 nan 0.000 0.404 316 W N 0.076 121.592 121.300 0.359 0.000 2.982 316 W HA 0.705 5.365 4.660 -0.000 0.000 0.344 316 W C -0.981 175.648 176.519 0.183 0.000 1.215 316 W CA -0.117 57.428 57.345 0.333 0.000 1.182 316 W CB 0.471 30.051 29.460 0.201 0.000 1.437 316 W HN 1.413 nan 8.180 nan 0.000 0.570 317 S N 0.354 116.180 115.700 0.210 0.000 2.542 317 S HA 0.502 4.972 4.470 0.000 0.000 0.276 317 S C -1.677 173.012 174.600 0.148 0.000 1.148 317 S CA -0.876 57.399 58.200 0.126 0.000 0.886 317 S CB 1.031 64.333 63.200 0.169 0.000 1.109 317 S HN 0.938 nan 8.310 nan 0.000 0.458 318 c N 3.415 122.109 118.600 0.157 0.000 2.415 318 c HA 0.790 5.360 4.570 0.000 0.000 0.369 318 c C 0.163 174.289 174.090 0.059 0.000 1.279 318 c CA -0.279 56.113 56.329 0.105 0.000 1.886 318 c CB -1.275 41.295 42.510 0.101 0.000 2.468 318 c HN 0.835 nan 8.230 nan 0.000 0.553 319 I N 3.717 124.261 120.570 -0.042 0.000 2.752 319 I HA 0.461 4.631 4.170 0.000 0.000 0.295 319 I C -0.892 175.088 176.117 -0.228 0.000 1.219 319 I CA -0.245 60.930 61.300 -0.208 0.000 1.030 319 I CB 1.738 39.428 38.000 -0.518 0.000 1.259 319 I HN 0.584 nan 8.210 nan 0.000 0.423 320 E N 5.496 125.585 120.200 -0.185 0.000 2.191 320 E HA 0.435 4.785 4.350 0.000 0.000 0.278 320 E C -1.898 174.673 176.600 -0.049 0.000 0.972 320 E CA -0.518 55.869 56.400 -0.022 0.000 0.804 320 E CB 1.833 31.618 29.700 0.142 0.000 1.110 320 E HN 0.457 nan 8.360 nan 0.000 0.394 321 Y N 1.009 121.384 120.300 0.125 0.000 2.524 321 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 321 Y C 0.180 176.069 175.900 -0.019 0.000 1.012 321 Y CA -1.278 56.871 58.100 0.082 0.000 1.068 321 Y CB 1.302 39.783 38.460 0.035 0.000 1.249 321 Y HN 0.195 nan 8.280 nan 0.000 0.468 322 R N 3.798 124.332 120.500 0.056 0.000 2.248 322 R HA 0.260 4.600 4.340 0.000 0.000 0.337 322 R C -2.779 173.537 176.300 0.027 0.000 1.106 322 R CA -2.536 53.512 56.100 -0.086 0.000 0.959 322 R CB -0.001 30.116 30.300 -0.306 0.000 1.075 322 R HN 0.376 nan 8.270 nan 0.000 0.480 323 P HA 0.122 nan 4.420 nan 0.000 0.275 323 P C -0.848 176.564 177.300 0.187 0.000 1.228 323 P CA -0.475 62.683 63.100 0.097 0.000 0.786 323 P CB 0.991 32.739 31.700 0.080 0.000 0.927 324 N N 3.561 122.323 118.700 0.104 0.000 2.434 324 N HA 0.192 4.932 4.740 0.000 0.000 0.272 324 N C -1.611 173.848 175.510 -0.085 0.000 1.040 324 N CA -1.518 51.544 53.050 0.020 0.000 0.956 324 N CB 0.406 38.871 38.487 -0.036 0.000 1.108 324 N HN 0.298 nan 8.380 nan 0.000 0.481 325 P HA -0.264 nan 4.420 nan 0.000 0.218 325 P C 0.585 177.639 177.300 -0.411 0.000 1.147 325 P CA 1.231 63.931 63.100 -0.666 0.000 0.827 325 P CB 0.123 31.549 31.700 -0.456 0.000 0.778 326 N N -0.830 117.738 118.700 -0.220 0.000 2.402 326 N HA 0.024 4.764 4.740 0.000 0.000 0.174 326 N C 0.811 176.249 175.510 -0.121 0.000 1.027 326 N CA 0.257 53.214 53.050 -0.156 0.000 0.891 326 N CB -0.697 37.723 38.487 -0.112 0.000 1.016 326 N HN -0.035 nan 8.380 nan 0.000 0.439 327 A N 1.049 123.810 122.820 -0.099 0.000 2.521 327 A HA 0.115 4.435 4.320 0.000 0.000 0.237 327 A C 1.352 178.894 177.584 -0.071 0.000 1.087 327 A CA -0.038 51.952 52.037 -0.078 0.000 0.777 327 A CB 0.215 19.173 19.000 -0.071 0.000 1.035 327 A HN 0.138 nan 8.150 nan 0.000 0.510 328 M N 0.476 120.025 119.600 -0.085 0.000 2.562 328 M HA -0.009 4.471 4.480 0.000 0.000 0.257 328 M C 1.330 177.542 176.300 -0.145 0.000 1.099 328 M CA 0.942 56.176 55.300 -0.110 0.000 1.099 328 M CB -1.231 31.314 32.600 -0.091 0.000 1.427 328 M HN 0.647 nan 8.290 nan 0.000 0.489 329 L N -1.668 119.515 121.223 -0.066 0.000 2.023 329 L HA -0.137 4.203 4.340 0.000 0.000 0.205 329 L C 2.113 178.958 176.870 -0.041 0.000 1.073 329 L CA 1.509 56.343 54.840 -0.010 0.000 0.745 329 L CB -1.887 40.174 42.059 0.003 0.000 0.900 329 L HN 0.192 nan 8.230 nan 0.000 0.435 330 Y N 0.883 121.107 120.300 -0.128 0.000 2.136 330 Y HA -0.456 4.094 4.550 0.000 0.000 0.271 330 Y C 2.739 178.559 175.900 -0.133 0.000 1.252 330 Y CA 2.248 60.283 58.100 -0.109 0.000 1.117 330 Y CB -0.255 38.144 38.460 -0.102 0.000 0.932 330 Y HN 0.269 nan 8.280 nan 0.000 0.512 331 Q N -1.167 118.571 119.800 -0.102 0.000 2.181 331 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 331 Q C 1.996 177.888 176.000 -0.180 0.000 0.980 331 Q CA 2.137 57.812 55.803 -0.214 0.000 0.862 331 Q CB -0.553 27.934 28.738 -0.419 0.000 0.905 331 Q HN 0.673 nan 8.270 nan 0.000 0.429 332 F N -0.623 119.311 119.950 -0.026 0.000 2.473 332 F HA 0.181 4.708 4.527 0.000 0.000 0.294 332 F C 1.575 177.338 175.800 -0.062 0.000 1.103 332 F CA -0.337 57.647 58.000 -0.026 0.000 1.442 332 F CB -0.165 38.823 39.000 -0.020 0.000 1.097 332 F HN 0.053 nan 8.300 nan 0.000 0.547 333 G N -0.227 108.568 108.800 -0.008 0.000 2.690 333 G HA2 0.291 4.251 3.960 0.000 0.000 0.239 333 G HA3 0.291 4.251 3.960 0.000 0.000 0.239 333 G C -0.945 173.837 174.900 -0.197 0.000 1.233 333 G CA 0.032 44.992 45.100 -0.234 0.000 0.847 333 G HN 0.492 nan 8.290 nan 0.000 0.588 334 H N -2.545 116.472 119.070 -0.088 0.000 2.984 334 H HA 0.505 5.061 4.556 0.000 0.000 0.277 334 H C -1.282 173.997 175.328 -0.081 0.000 1.502 334 H CA -1.120 54.881 56.048 -0.078 0.000 1.195 334 H CB 0.518 30.257 29.762 -0.038 0.000 1.866 334 H HN 0.312 nan 8.280 nan 0.000 0.594 335 D N 0.418 120.938 120.400 0.200 0.000 2.256 335 D HA 0.197 4.837 4.640 0.000 0.000 0.250 335 D C -0.040 176.354 176.300 0.156 0.000 1.093 335 D CA -0.178 53.862 54.000 0.066 0.000 0.882 335 D CB 1.755 42.538 40.800 -0.028 0.000 1.185 335 D HN 0.484 nan 8.370 nan 0.000 0.437 336 S N 2.602 118.302 115.700 -0.001 0.000 2.560 336 S HA 0.144 4.614 4.470 0.000 0.000 0.284 336 S C -2.210 172.350 174.600 -0.067 0.000 1.327 336 S CA -1.093 57.122 58.200 0.025 0.000 1.055 336 S CB 0.574 63.776 63.200 0.003 0.000 0.868 336 S HN 0.236 nan 8.310 nan 0.000 0.506 337 P HA 0.232 nan 4.420 nan 0.000 0.272 337 P C -2.679 174.552 177.300 -0.114 0.000 1.223 337 P CA -1.495 61.552 63.100 -0.089 0.000 0.784 337 P CB -0.274 31.373 31.700 -0.088 0.000 0.923 338 P HA 0.036 nan 4.420 nan 0.000 0.272 338 P C 0.098 177.344 177.300 -0.090 0.000 1.223 338 P CA -0.389 62.657 63.100 -0.089 0.000 0.784 338 P CB 0.436 32.096 31.700 -0.067 0.000 0.923 339 L N 2.133 123.311 121.223 -0.075 0.000 2.578 339 L HA 0.009 4.349 4.340 0.000 0.000 0.279 339 L C 0.053 176.890 176.870 -0.054 0.000 1.227 339 L CA 1.105 55.904 54.840 -0.069 0.000 0.900 339 L CB -1.021 41.014 42.059 -0.040 0.000 1.144 339 L HN 0.355 nan 8.230 nan 0.000 0.496 340 D N 3.159 123.524 120.400 -0.060 0.000 2.443 340 D HA 0.148 4.788 4.640 0.000 0.000 0.281 340 D C 0.747 177.047 176.300 -0.000 0.000 1.210 340 D CA -0.241 53.745 54.000 -0.024 0.000 0.875 340 D CB 0.502 41.290 40.800 -0.019 0.000 1.125 340 D HN 0.612 nan 8.370 nan 0.000 0.503 341 E N 0.807 121.012 120.200 0.008 0.000 2.236 341 E HA -0.183 4.167 4.350 0.000 0.000 0.205 341 E C 1.671 178.303 176.600 0.052 0.000 1.028 341 E CA 1.085 57.501 56.400 0.027 0.000 0.827 341 E CB 0.244 29.958 29.700 0.025 0.000 0.735 341 E HN 0.445 nan 8.360 nan 0.000 0.470 342 V N 0.959 120.906 119.914 0.055 0.000 2.239 342 V HA -0.207 3.913 4.120 0.000 0.000 0.242 342 V C 2.506 178.674 176.094 0.125 0.000 1.038 342 V CA 1.815 64.162 62.300 0.078 0.000 1.002 342 V CB -1.130 30.734 31.823 0.068 0.000 0.641 342 V HN 0.264 nan 8.190 nan 0.000 0.449 343 A N 0.063 122.968 122.820 0.142 0.000 1.948 343 A HA -0.183 4.137 4.320 0.000 0.000 0.220 343 A C 2.195 179.969 177.584 0.317 0.000 1.177 343 A CA 1.896 54.081 52.037 0.246 0.000 0.636 343 A CB -0.770 18.394 19.000 0.273 0.000 0.815 343 A HN 0.519 nan 8.150 nan 0.000 0.449 344 L N -0.962 120.373 121.223 0.188 0.000 2.349 344 L HA -0.184 4.156 4.340 0.000 0.000 0.220 344 L C 2.638 179.690 176.870 0.304 0.000 1.130 344 L CA 1.063 56.032 54.840 0.214 0.000 0.791 344 L CB -0.449 41.661 42.059 0.086 0.000 0.918 344 L HN 0.506 nan 8.230 nan 0.000 0.444 345 Q N -0.713 119.228 119.800 0.236 0.000 2.373 345 Q HA -0.046 4.294 4.340 0.000 0.000 0.210 345 Q C 1.945 178.063 176.000 0.197 0.000 0.913 345 Q CA 0.562 56.482 55.803 0.194 0.000 0.911 345 Q CB 0.537 29.347 28.738 0.121 0.000 1.040 345 Q HN 0.451 nan 8.270 nan 0.000 0.521 346 E N -0.088 120.243 120.200 0.218 0.000 2.076 346 E HA -0.138 4.212 4.350 0.000 0.000 0.190 346 E C 1.769 178.493 176.600 0.206 0.000 0.979 346 E CA 0.480 56.972 56.400 0.153 0.000 0.807 346 E CB -0.465 29.318 29.700 0.138 0.000 0.761 346 E HN 0.309 nan 8.360 nan 0.000 0.454 347 Y N 2.774 123.241 120.300 0.278 0.000 2.062 347 Y HA -0.341 4.209 4.550 0.000 0.000 0.276 347 Y C 2.224 178.349 175.900 0.375 0.000 1.189 347 Y CA 2.221 60.603 58.100 0.470 0.000 1.130 347 Y CB -0.006 38.839 38.460 0.640 0.000 0.959 347 Y HN -0.087 nan 8.280 nan 0.000 0.499 348 R N -0.599 120.105 120.500 0.341 0.000 2.073 348 R HA -0.118 4.222 4.340 0.000 0.000 0.234 348 R C 2.294 178.606 176.300 0.020 0.000 1.134 348 R CA 1.804 57.989 56.100 0.142 0.000 0.952 348 R CB -1.450 28.965 30.300 0.191 0.000 0.850 348 R HN 0.368 nan 8.270 nan 0.000 0.433 349 T N 1.493 116.062 114.554 0.025 0.000 2.708 349 T HA -0.080 4.270 4.350 0.000 0.000 0.266 349 T C 2.103 176.734 174.700 -0.115 0.000 1.037 349 T CA 1.548 63.630 62.100 -0.030 0.000 1.146 349 T CB -0.204 68.656 68.868 -0.013 0.000 0.865 349 T HN -0.029 nan 8.240 nan 0.000 0.435 350 V N 1.899 121.677 119.914 -0.228 0.000 2.255 350 V HA -0.196 3.924 4.120 0.000 0.000 0.247 350 V C 2.846 178.737 176.094 -0.338 0.000 1.051 350 V CA 1.745 63.777 62.300 -0.446 0.000 1.018 350 V CB -1.447 29.746 31.823 -1.050 0.000 0.641 350 V HN 0.536 nan 8.190 nan 0.000 0.445 351 A N 1.865 124.550 122.820 -0.225 0.000 1.848 351 A HA -0.322 3.998 4.320 0.000 0.000 0.217 351 A C 2.270 179.833 177.584 -0.034 0.000 1.220 351 A CA 2.829 54.861 52.037 -0.008 0.000 0.645 351 A CB -0.794 18.148 19.000 -0.098 0.000 0.842 351 A HN 0.720 nan 8.150 nan 0.000 0.451 352 R N -0.675 119.800 120.500 -0.041 0.000 2.357 352 R HA 0.103 4.443 4.340 0.000 0.000 0.202 352 R C 1.664 177.949 176.300 -0.026 0.000 1.047 352 R CA 1.466 57.553 56.100 -0.022 0.000 1.034 352 R CB -0.330 29.964 30.300 -0.010 0.000 0.875 352 R HN 0.336 nan 8.270 nan 0.000 0.473 353 S N 0.115 115.784 115.700 -0.050 0.000 2.506 353 S HA 0.282 4.752 4.470 0.000 0.000 0.230 353 S C 0.661 175.241 174.600 -0.033 0.000 1.066 353 S CA -0.496 57.676 58.200 -0.048 0.000 0.940 353 S CB 0.059 63.213 63.200 -0.077 0.000 0.818 353 S HN 0.208 nan 8.310 nan 0.000 0.518 354 L N 3.184 124.384 121.223 -0.037 0.000 2.492 354 L HA 0.181 4.521 4.340 0.000 0.000 0.280 354 L C -1.767 175.116 176.870 0.022 0.000 1.240 354 L CA -1.206 53.635 54.840 0.003 0.000 0.831 354 L CB -0.223 41.858 42.059 0.037 0.000 1.100 354 L HN 0.240 nan 8.230 nan 0.000 0.505 355 P HA 0.117 nan 4.420 nan 0.000 0.279 355 P C 0.784 178.106 177.300 0.037 0.000 1.276 355 P CA -0.571 62.558 63.100 0.049 0.000 0.801 355 P CB 0.933 32.676 31.700 0.072 0.000 1.127 356 V N -0.833 119.112 119.914 0.051 0.000 2.287 356 V HA -0.031 4.089 4.120 0.000 0.000 0.248 356 V C 1.280 177.328 176.094 -0.077 0.000 1.053 356 V CA 2.359 64.673 62.300 0.024 0.000 1.027 356 V CB -1.630 30.252 31.823 0.098 0.000 0.646 356 V HN 0.899 nan 8.190 nan 0.000 0.447 357 A N -0.868 121.881 122.820 -0.117 0.000 2.601 357 A HA 0.730 5.050 4.320 0.000 0.000 0.291 357 A C -1.036 176.371 177.584 -0.296 0.000 1.075 357 A CA 0.124 51.934 52.037 -0.378 0.000 0.671 357 A CB 1.766 20.263 19.000 -0.839 0.000 1.277 357 A HN 1.042 nan 8.150 nan 0.000 0.417 358 V N -0.606 119.157 119.914 -0.251 0.000 3.040 358 V HA 0.827 4.947 4.120 0.000 0.000 0.312 358 V C 0.195 176.305 176.094 0.027 0.000 1.115 358 V CA -0.596 61.716 62.300 0.020 0.000 0.998 358 V CB 1.404 33.311 31.823 0.139 0.000 1.042 358 V HN 1.782 nan 8.190 nan 0.000 0.433 359 I N 2.590 123.295 120.570 0.226 0.000 2.872 359 I HA 0.448 4.618 4.170 0.000 0.000 0.291 359 I C 1.650 177.844 176.117 0.129 0.000 1.216 359 I CA 0.521 61.956 61.300 0.225 0.000 1.424 359 I CB 1.143 39.256 38.000 0.189 0.000 1.351 359 I HN 1.076 nan 8.210 nan 0.000 0.592 360 A N 5.837 128.714 122.820 0.096 0.000 1.863 360 A HA -0.247 4.073 4.320 0.000 0.000 0.218 360 A C 1.994 179.674 177.584 0.160 0.000 1.233 360 A CA 2.316 54.421 52.037 0.113 0.000 0.655 360 A CB -1.485 17.568 19.000 0.089 0.000 0.839 360 A HN 1.269 nan 8.150 nan 0.000 0.454 361 A N -1.414 121.474 122.820 0.114 0.000 2.190 361 A HA 0.231 4.551 4.320 0.000 0.000 0.226 361 A C 1.231 178.856 177.584 0.068 0.000 1.402 361 A CA 1.125 53.212 52.037 0.083 0.000 1.288 361 A CB -0.699 18.331 19.000 0.051 0.000 0.833 361 A HN 0.686 nan 8.150 nan 0.000 0.564 362 Q N -0.368 119.478 119.800 0.076 0.000 2.036 362 Q HA -0.006 4.334 4.340 0.000 0.000 0.208 362 Q C 1.170 177.192 176.000 0.038 0.000 0.770 362 Q CA 0.351 56.193 55.803 0.064 0.000 0.992 362 Q CB 0.181 28.968 28.738 0.082 0.000 1.209 362 Q HN 0.804 nan 8.270 nan 0.000 0.445 363 N N -0.091 118.597 118.700 -0.020 0.000 2.459 363 N HA -0.106 4.634 4.740 0.000 0.000 0.181 363 N C 1.256 176.748 175.510 -0.030 0.000 1.046 363 N CA 1.213 54.132 53.050 -0.217 0.000 0.904 363 N CB 0.066 38.215 38.487 -0.564 0.000 0.964 363 N HN 0.222 nan 8.380 nan 0.000 0.444 364 A N 1.271 124.141 122.820 0.083 0.000 1.874 364 A HA -0.040 4.280 4.320 0.000 0.000 0.214 364 A C 2.090 179.826 177.584 0.253 0.000 1.189 364 A CA 1.395 53.587 52.037 0.259 0.000 0.615 364 A CB -0.788 18.284 19.000 0.121 0.000 0.830 364 A HN 0.516 nan 8.150 nan 0.000 0.443 365 S N -1.063 114.717 115.700 0.134 0.000 2.840 365 S HA 0.197 4.667 4.470 0.000 0.000 0.235 365 S C 1.189 175.835 174.600 0.076 0.000 0.968 365 S CA 0.693 58.950 58.200 0.096 0.000 1.026 365 S CB -0.346 62.891 63.200 0.062 0.000 0.788 365 S HN 0.602 nan 8.310 nan 0.000 0.487 366 M N -0.070 119.593 119.600 0.106 0.000 2.691 366 M HA 0.316 4.796 4.480 0.000 0.000 0.261 366 M C 1.710 178.099 176.300 0.148 0.000 1.227 366 M CA 0.170 55.533 55.300 0.104 0.000 1.197 366 M CB -0.243 32.415 32.600 0.096 0.000 1.294 366 M HN 0.552 nan 8.290 nan 0.000 0.508 367 W N 2.059 123.313 121.300 -0.076 0.000 2.364 367 W HA -0.169 4.491 4.660 0.000 0.000 0.281 367 W C 1.122 177.576 176.519 -0.107 0.000 1.219 367 W CA 1.219 58.477 57.345 -0.145 0.000 1.220 367 W CB 0.112 29.338 29.460 -0.390 0.000 1.127 367 W HN 0.296 nan 8.180 nan 0.000 0.556 368 E N 0.383 120.491 120.200 -0.152 0.000 2.107 368 E HA -0.188 4.162 4.350 0.000 0.000 0.191 368 E C 2.005 178.465 176.600 -0.232 0.000 0.982 368 E CA 0.992 57.226 56.400 -0.276 0.000 0.809 368 E CB -0.751 28.881 29.700 -0.114 0.000 0.756 368 E HN 0.412 nan 8.360 nan 0.000 0.459 369 R N 0.957 121.387 120.500 -0.117 0.000 2.092 369 R HA -0.071 4.269 4.340 0.000 0.000 0.231 369 R C 2.164 178.372 176.300 -0.153 0.000 1.119 369 R CA 0.931 56.974 56.100 -0.095 0.000 0.970 369 R CB 0.089 30.375 30.300 -0.023 0.000 0.864 369 R HN 0.015 nan 8.270 nan 0.000 0.440 370 V N 0.844 120.656 119.914 -0.170 0.000 2.323 370 V HA -0.175 3.945 4.120 0.000 0.000 0.244 370 V C 2.262 178.114 176.094 -0.404 0.000 1.041 370 V CA 1.693 63.856 62.300 -0.228 0.000 1.025 370 V CB -0.466 31.351 31.823 -0.009 0.000 0.656 370 V HN 0.297 nan 8.190 nan 0.000 0.451 371 K N -0.141 119.827 120.400 -0.721 0.000 2.209 371 K HA -0.168 4.152 4.320 0.000 0.000 0.204 371 K C 2.479 178.838 176.600 -0.401 0.000 1.048 371 K CA 1.427 57.249 56.287 -0.773 0.000 0.940 371 K CB -0.167 31.696 32.500 -1.061 0.000 0.729 371 K HN 0.423 nan 8.250 nan 0.000 0.451 372 S N 0.801 116.312 115.700 -0.315 0.000 2.325 372 S HA -0.072 4.398 4.470 0.000 0.000 0.213 372 S C 1.814 176.318 174.600 -0.160 0.000 1.031 372 S CA 1.067 59.147 58.200 -0.199 0.000 0.984 372 S CB -0.167 62.941 63.200 -0.153 0.000 0.939 372 S HN 0.258 nan 8.310 nan 0.000 0.438 373 I N 1.983 122.460 120.570 -0.156 0.000 2.479 373 I HA -0.192 3.978 4.170 0.000 0.000 0.258 373 I C 2.167 178.214 176.117 -0.116 0.000 1.165 373 I CA 1.260 62.484 61.300 -0.126 0.000 1.422 373 I CB -1.543 36.375 38.000 -0.137 0.000 1.087 373 I HN 0.362 nan 8.210 nan 0.000 0.441 374 I N 0.839 121.325 120.570 -0.140 0.000 2.202 374 I HA -0.254 3.916 4.170 0.000 0.000 0.242 374 I C 2.616 178.689 176.117 -0.074 0.000 1.091 374 I CA 1.315 62.554 61.300 -0.100 0.000 1.368 374 I CB -0.249 37.684 38.000 -0.113 0.000 1.058 374 I HN 0.151 nan 8.210 nan 0.000 0.410 375 K N 0.321 120.667 120.400 -0.089 0.000 2.031 375 K HA 0.028 4.348 4.320 0.000 0.000 0.205 375 K C 1.887 178.455 176.600 -0.053 0.000 1.049 375 K CA 1.032 57.279 56.287 -0.067 0.000 0.939 375 K CB -0.682 31.771 32.500 -0.077 0.000 0.717 375 K HN 0.131 nan 8.250 nan 0.000 0.438 376 S N 1.175 116.839 115.700 -0.060 0.000 2.795 376 S HA -0.027 4.443 4.470 0.000 0.000 0.236 376 S C 1.275 175.852 174.600 -0.038 0.000 0.973 376 S CA 0.473 58.645 58.200 -0.047 0.000 0.982 376 S CB -0.167 63.002 63.200 -0.052 0.000 0.786 376 S HN 0.308 nan 8.310 nan 0.000 0.538 377 S N -0.445 115.234 115.700 -0.036 0.000 3.830 377 S HA 0.485 4.955 4.470 0.000 0.000 0.172 377 S C 0.008 174.599 174.600 -0.016 0.000 0.966 377 S CA -0.477 57.709 58.200 -0.024 0.000 1.124 377 S CB -0.394 62.790 63.200 -0.027 0.000 1.697 377 S HN 0.255 nan 8.310 nan 0.000 0.872 378 L N 0.000 121.216 121.223 -0.012 0.000 2.949 378 L HA 0.000 4.340 4.340 0.000 0.000 0.249 378 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 378 L CB 0.000 42.065 42.059 0.009 0.000 0.961 378 L HN 0.000 nan 8.230 nan 0.000 0.502